This tutorial requires a DIALS 3 installation.
Please click here to go to the tutorial for DIALS 2.2.

Processing in Detail

Introduction

DIALS processing may be performed by either running the individual tools (spot finding, indexing, refinement, integration, symmetry, scaling, exporting to MTZ) or you can run xia2 pipeline=dials, which makes informed choices for you at each stage. In this tutorial we will run through each of the steps in turn, checking the output as we go. We will also enforce the correct lattice symmetry.

Tutorial data

The following example uses a Beta-Lactamase dataset collected using beamline I04 at Diamond Light Source, and reprocessed especially for these tutorials.

Hint

If you are physically at Diamond on the CCP4 Workshop, then this data is already available in your training data area. After typing module load ccp4-workshop you’ll be moved to a working folder, with the data already located in the tutorial-data/summed subdirectory.

The data is otherwise available for download from lactamase. We’ll only be using the first run of data in this tutorial, C2sum_1.tar, extracted to a tutorial-data/summed subdirectory.

Import

The first stage of step-by-step DIALS processing is to import the data - all that happens here is that metadata are read for all the images, and a file describing their contents (imported.expt) is written:

dials.import tutorial-data/summed/C2sum_1*.cbf.gz

The output just describes what the software understands of the images it was passed, in this case one sequence of data containing 720 images:

DIALS 3.dev.882-g9e9a7f555-release
The following parameters have been modified:

input {
  experiments = <image files>
}

--------------------------------------------------------------------------------
  format: <class 'dxtbx.format.FormatCBFMiniPilatusDLS6MSN100.FormatCBFMiniPilatusDLS6MSN100'>
  num images: 720
  sequences:
    still:    0
    sweep:    1
  num stills: 0
--------------------------------------------------------------------------------
Writing experiments to imported.expt

Now is a good point to take a first look at the data using the dials.image_viewer, both to check that the data is sensible and to anticipate any problems in processing:

dials.image_viewer imported.expt

You will be presented with the main image viewer screen:

https://dials.github.io/images/process_detail_betalactamase/image_viewer.png

Play with the brightness slider (①) a little until you can clearly see the spots on the first image (something in the range 10-20 should make the spots obvious). You can also change the colour scheme (sometimes spots can be easier to identify in ‘inverted’ mode) , toggle various information markers like beam center, and try different configurations for the spot finding (②).

Find Spots

The first “real” task in any processing using DIALS is the spot finding. Since this is looking for spots on every image in the dataset, this process can take some time, so DIALS will use multiple processors by default to speed this up. Here we have limited it to 4, but feel free to omit this to let DIALS make the choice:

dials.find_spots imported.expt nproc=4

Show/Hide Log

  1DIALS 3.dev.882-g9e9a7f555-release
  2The following parameters have been modified:
  3
  4spotfinder {
  5  mp {
  6    nproc = 4
  7  }
  8}
  9input {
 10  experiments = imported.expt
 11}
 12
 13Setting spotfinder.filter.min_spot_size=3
 14Configuring spot finder from input parameters
 15--------------------------------------------------------------------------------
 16Finding strong spots in imageset 0
 17--------------------------------------------------------------------------------
 18
 19Finding spots in image 1 to 720...
 20Setting chunksize=20
 21Extracting strong pixels from images
 22 Using multiprocessing with 4 parallel job(s)
 23
 24Found 1752 strong pixels on image 1
 25Found 1536 strong pixels on image 2
 26Found 1439 strong pixels on image 3
 27Found 1433 strong pixels on image 4
 28Found 1695 strong pixels on image 5
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672Found 1774 strong pixels on image 649
673Found 1699 strong pixels on image 650
674Found 1851 strong pixels on image 651
675Found 1710 strong pixels on image 652
676Found 1742 strong pixels on image 653
677Found 1852 strong pixels on image 654
678Found 1528 strong pixels on image 655
679Found 1671 strong pixels on image 656
680Found 1693 strong pixels on image 657
681Found 1716 strong pixels on image 658
682Found 1760 strong pixels on image 659
683Found 1728 strong pixels on image 660
684Found 1997 strong pixels on image 661
685Found 1597 strong pixels on image 662
686Found 1615 strong pixels on image 663
687Found 1588 strong pixels on image 664
688Found 1609 strong pixels on image 665
689Found 1630 strong pixels on image 666
690Found 1729 strong pixels on image 667
691Found 1730 strong pixels on image 668
692Found 1577 strong pixels on image 669
693Found 1584 strong pixels on image 670
694Found 1621 strong pixels on image 671
695Found 1683 strong pixels on image 672
696Found 1735 strong pixels on image 673
697Found 1605 strong pixels on image 674
698Found 1650 strong pixels on image 675
699Found 1534 strong pixels on image 676
700Found 1572 strong pixels on image 677
701Found 1677 strong pixels on image 678
702Found 1769 strong pixels on image 679
703Found 1594 strong pixels on image 680
704Found 1608 strong pixels on image 681
705Found 1405 strong pixels on image 682
706Found 1559 strong pixels on image 683
707Found 1707 strong pixels on image 684
708Found 1709 strong pixels on image 685
709Found 1645 strong pixels on image 686
710Found 1530 strong pixels on image 687
711Found 1636 strong pixels on image 688
712Found 1550 strong pixels on image 689
713Found 1738 strong pixels on image 690
714Found 1546 strong pixels on image 691
715Found 1504 strong pixels on image 692
716Found 1586 strong pixels on image 693
717Found 1740 strong pixels on image 694
718Found 1423 strong pixels on image 695
719Found 1573 strong pixels on image 696
720Found 1506 strong pixels on image 697
721Found 1434 strong pixels on image 698
722Found 1568 strong pixels on image 699
723Found 1498 strong pixels on image 700
724Found 1629 strong pixels on image 701
725Found 1569 strong pixels on image 702
726Found 1563 strong pixels on image 703
727Found 1447 strong pixels on image 704
728Found 1445 strong pixels on image 705
729Found 1311 strong pixels on image 706
730Found 1513 strong pixels on image 707
731Found 1653 strong pixels on image 708
732Found 1509 strong pixels on image 709
733Found 1476 strong pixels on image 710
734Found 1579 strong pixels on image 711
735Found 1523 strong pixels on image 712
736Found 1563 strong pixels on image 713
737Found 1562 strong pixels on image 714
738Found 1560 strong pixels on image 715
739Found 1512 strong pixels on image 716
740Found 1677 strong pixels on image 717
741Found 1482 strong pixels on image 718
742Found 1204 strong pixels on image 719
743Found 1523 strong pixels on image 720
744
745Extracted 124946 spots
746Removed 16738 spots with size < 3 pixels
747Removed 1 spots with size > 1000 pixels
748Calculated 108207 spot centroids
749Calculated 108207 spot intensities
750Filtered 107999 of 108207 spots by peak-centroid distance
751
752Histogram of per-image spot count for imageset 0:
753107999 spots found on 720 images (max 2137 / bin)
754*                                                           
755***********                 ************                 ***
756*********************************************** ************
757************************************************************
758************************************************************
759************************************************************
760************************************************************
761************************************************************
762************************************************************
763************************************************************
7641                         image                          720
765
766--------------------------------------------------------------------------------
767Saved 107999 reflections to strong.refl

Once this has completed, a new reflection filestrong.refl’ is written, containing a record of every spot found.

The dials.image_viewer tool is not as fast as viewers such as ADXV, however it does integrate well with DIALS data files. Having found strong spots open the image viewer again, but giving it the newly found reflection list:

dials.image_viewer imported.expt strong.refl

Adjust the brightness so that you can see the spots, then zoom in so that you can see the clustered individual pixels of a single spot. Pixels determined to be part of a spot’s peak are marked with green dots. The blue outline shows the three-dimensional shoebox - the extents over detector x, y and image number z of a all peak pixels in a single spot. The single highest value pixel for any spot is marked with a pink circle, and the centre of mass is marked with a red cross.

The spot centre-of-mass is usually close to the peak pixel, but slightly offset as the algorithm allows calculation of the spot centre at a better precision than the pixel size and image angular ‘width’.

https://dials.github.io/images/process_detail_betalactamase/image_viewer_spot.png

The default parameters for spot finding usually do a good job for Pilatus images, such as these. However they may not be optimal for data from other detector types, such as CCDs or image plates. Issues with incorrectly set gain might, for example, lead to background noise being extracted as spots. You can use the image mode buttons (③) to preview how the parameters affect the spot finding algorithm. The final image, ‘threshold’ is the one on which spots were found, so ensuring this produces peaks at real diffraction spot positions will give the best chance of success.

Another very powerful tool for investigating problems with strong spot positions is dials.reciprocal_lattice_viewer. This displays the strong spots in 3D, after mapping them from their detector positions to reciprocal space. In a favourable case you should be able to see the crystal’s reciprocal lattice by eye in the strong spot positions. Some practice may be needed in rotating the lattice to an orientation that shows off the periodicity in reciprocal lattice positions:

dials.reciprocal_lattice_viewer imported.expt strong.refl
../../_images/reciprocal_lattice_strong.png

Although the reciprocal spacing is visible, in this data, there are clearly some systematic distortions. These will be solved in the indexing.

Indexing

The next step will be indexing of the strong spots by dials.index, which by default uses a 3D FFT algorithm (although the 1D FFT algorithm can be selected, using the parameter indexing.method=fft1d). We pass in all the strong spots found in the dataset:

dials.index imported.expt strong.refl

If known, the space group and unit cell can be provided at this stage using the space_group and unit_cell parameters, and will be used to constrain the lattice during refinement, but otherwise indexing and refinement will be carried out in the primitive lattice using space group P1.

Show/Hide Log

  1DIALS 3.dev.882-g9e9a7f555-release
  2The following parameters have been modified:
  3
  4input {
  5  experiments = imported.expt
  6  reflections = strong.refl
  7}
  8
  9Found max_cell: 94.4 Angstrom
 10Setting d_min: 1.84
 11FFT gridding: (256,256,256)
 12Number of centroids used: 91203
 13Candidate solutions:
 14+----------------------------------+----------+----------------+------------+-------------+-------------------+-----------+-----------------+-----------------+
 15| unit_cell                        |   volume |   volume score |   #indexed |   % indexed |   % indexed score |   rmsd_xy |   rmsd_xy score |   overall score |
 16|----------------------------------+----------+----------------+------------+-------------+-------------------+-----------+-----------------+-----------------|
 17| 40.72 40.73 69.66 92.0 91.9 98.3 |   114154 |           0.01 |      94166 |          99 |              0    |      0.07 |            0    |            0.01 |
 18| 40.72 40.72 69.70 91.9 91.9 98.2 |   114243 |           0.01 |      94215 |          99 |              0    |      0.07 |            0    |            0.01 |
 19| 40.60 40.73 69.67 91.9 91.9 98.4 |   113803 |           0    |      93959 |          98 |              0.01 |      0.07 |            0.01 |            0.02 |
 20| 40.73 40.76 69.62 92.0 91.9 98.3 |   114214 |           0.01 |      93867 |          98 |              0.01 |      0.07 |            0.01 |            0.02 |
 21| 40.72 40.72 69.67 92.0 92.0 98.3 |   114144 |           0.01 |      94275 |          99 |              0    |      0.07 |            0.01 |            0.02 |
 22| 40.72 40.72 69.63 91.9 92.0 98.2 |   114123 |           0.01 |      93742 |          98 |              0.01 |      0.07 |            0.01 |            0.02 |
 23| 40.60 40.71 69.66 91.9 91.9 98.3 |   113784 |           0    |      93870 |          98 |              0.01 |      0.07 |            0.01 |            0.02 |
 24| 40.70 40.72 69.66 91.9 92.0 98.2 |   114124 |           0.01 |      94101 |          99 |              0    |      0.07 |            0.01 |            0.02 |
 25| 40.71 40.73 69.66 91.9 91.9 98.3 |   114140 |           0.01 |      94077 |          99 |              0    |      0.07 |            0.01 |            0.02 |
 26| 40.72 40.82 69.69 91.8 91.9 98.2 |   114518 |           0.01 |      94017 |          99 |              0.01 |      0.07 |            0.01 |            0.03 |
 27| 40.72 40.77 69.63 92.0 91.9 98.1 |   114292 |           0.01 |      93749 |          98 |              0.01 |      0.07 |            0.01 |            0.03 |
 28| 40.69 40.72 69.60 92.0 92.1 98.3 |   113958 |           0    |      93595 |          98 |              0.01 |      0.07 |            0.01 |            0.03 |
 29| 40.72 40.72 69.66 91.9 91.9 98.0 |   114230 |           0.01 |      94017 |          99 |              0.01 |      0.07 |            0.02 |            0.03 |
 30| 40.72 40.82 69.64 91.9 91.9 98.2 |   114431 |           0.01 |      93838 |          98 |              0.01 |      0.07 |            0.01 |            0.03 |
 31| 40.69 40.72 69.66 91.9 92.1 98.3 |   114065 |           0.01 |      94173 |          99 |              0    |      0.07 |            0.02 |            0.03 |
 32| 40.72 40.83 69.66 91.9 91.9 98.2 |   114507 |           0.01 |      93960 |          98 |              0.01 |      0.07 |            0.02 |            0.03 |
 33| 40.71 40.72 69.66 91.9 91.9 98.3 |   114109 |           0.01 |      94103 |          99 |              0    |      0.07 |            0.02 |            0.03 |
 34| 40.72 40.78 69.63 91.9 91.9 98.3 |   114277 |           0.01 |      93862 |          98 |              0.01 |      0.07 |            0.02 |            0.03 |
 35| 40.72 40.73 69.64 92.0 92.0 98.3 |   114113 |           0.01 |      94089 |          99 |              0    |      0.07 |            0.02 |            0.04 |
 36| 40.72 40.73 69.63 92.0 91.9 98.3 |   114110 |           0.01 |      93890 |          98 |              0.01 |      0.07 |            0.02 |            0.04 |
 37| 40.70 40.72 69.59 92.0 91.8 98.2 |   114017 |           0.01 |      93302 |          98 |              0.02 |      0.07 |            0.01 |            0.04 |
 38| 40.60 40.72 69.67 91.9 91.8 98.2 |   113865 |           0    |      93126 |          98 |              0.02 |      0.07 |            0.02 |            0.04 |
 39| 40.72 40.72 69.66 91.9 91.9 98.2 |   114178 |           0.01 |      94031 |          99 |              0.01 |      0.07 |            0.03 |            0.04 |
 40| 40.72 40.74 69.66 91.9 91.9 98.1 |   114275 |           0.01 |      94063 |          99 |              0    |      0.07 |            0.03 |            0.04 |
 41| 40.72 40.73 69.66 92.0 91.9 98.3 |   114151 |           0.01 |      94188 |          99 |              0    |      0.07 |            0.03 |            0.04 |
 42| 40.60 40.70 69.58 92.1 91.9 98.4 |   113599 |           0    |      93047 |          98 |              0.02 |      0.07 |            0.02 |            0.04 |
 43| 40.72 40.72 69.67 91.9 91.8 98.2 |   114191 |           0.01 |      93419 |          98 |              0.01 |      0.07 |            0.02 |            0.04 |
 44| 40.62 40.71 69.66 91.9 91.6 98.3 |   113880 |           0    |      93138 |          98 |              0.02 |      0.07 |            0.02 |            0.04 |
 45| 40.72 40.83 69.66 91.6 91.9 98.1 |   114543 |           0.01 |      92656 |          97 |              0.03 |      0.07 |            0.01 |            0.04 |
 46| 40.70 40.72 69.66 91.9 91.9 98.2 |   114150 |           0.01 |      93970 |          98 |              0.01 |      0.07 |            0.03 |            0.04 |
 47| 40.73 40.74 69.66 91.9 92.1 98.1 |   114266 |           0.01 |      94194 |          99 |              0    |      0.07 |            0.03 |            0.05 |
 48| 40.72 40.73 69.69 92.0 91.9 98.3 |   114199 |           0.01 |      94373 |          99 |              0    |      0.07 |            0.04 |            0.05 |
 49| 40.72 40.72 69.65 92.0 91.9 98.3 |   114110 |           0.01 |      94065 |          99 |              0    |      0.07 |            0.04 |            0.05 |
 50| 40.72 40.82 69.66 91.8 91.9 98.2 |   114470 |           0.01 |      93872 |          98 |              0.01 |      0.07 |            0.03 |            0.05 |
 51| 40.53 40.72 69.66 91.9 92.0 98.2 |   113637 |           0    |      93709 |          98 |              0.01 |      0.07 |            0.04 |            0.05 |
 52| 40.67 40.71 69.66 91.9 91.9 98.2 |   114013 |           0.01 |      94057 |          99 |              0    |      0.07 |            0.04 |            0.05 |
 53| 40.53 40.72 69.66 91.8 92.1 98.2 |   113621 |           0    |      92029 |          96 |              0.04 |      0.07 |            0.02 |            0.06 |
 54| 40.72 40.83 69.67 91.5 91.9 98.1 |   114555 |           0.01 |      91895 |          96 |              0.04 |      0.07 |            0.01 |            0.06 |
 55| 40.72 40.93 69.67 91.8 91.9 98.1 |   114816 |           0.02 |      92639 |          97 |              0.03 |      0.07 |            0.02 |            0.06 |
 56| 40.72 40.72 69.67 91.8 91.9 98.0 |   114242 |           0.01 |      93340 |          98 |              0.02 |      0.07 |            0.03 |            0.06 |
 57| 40.60 40.77 69.60 92.0 91.7 98.1 |   113913 |           0    |      92296 |          97 |              0.03 |      0.07 |            0.02 |            0.06 |
 58| 40.64 40.72 69.67 91.9 91.9 98.1 |   113990 |           0    |      93360 |          98 |              0.02 |      0.07 |            0.04 |            0.06 |
 59| 40.71 40.74 69.66 91.9 91.9 98.2 |   114207 |           0.01 |      94097 |          99 |              0    |      0.08 |            0.05 |            0.06 |
 60| 40.72 40.82 69.67 91.7 91.9 98.2 |   114482 |           0.01 |      93092 |          98 |              0.02 |      0.07 |            0.03 |            0.07 |
 61| 40.69 40.72 69.63 91.9 92.0 98.3 |   114024 |           0.01 |      93886 |          98 |              0.01 |      0.08 |            0.05 |            0.07 |
 62| 40.72 40.82 69.58 91.9 91.9 98.2 |   114325 |           0.01 |      93248 |          98 |              0.02 |      0.07 |            0.04 |            0.07 |
 63| 40.72 40.73 69.61 92.0 91.9 98.3 |   114060 |           0.01 |      93703 |          98 |              0.01 |      0.08 |            0.06 |            0.08 |
 64| 40.69 40.72 69.57 91.9 92.1 98.3 |   113906 |           0    |      92940 |          97 |              0.02 |      0.08 |            0.06 |            0.09 |
 65| 40.72 40.83 69.50 91.7 92.0 98.1 |   114265 |           0.01 |      91089 |          95 |              0.05 |      0.07 |            0.04 |            0.1  |
 66| 40.72 40.72 69.63 91.9 91.9 98.2 |   114137 |           0.01 |      93712 |          98 |              0.01 |      0.08 |            0.14 |            0.16 |
 67+----------------------------------+----------+----------------+------------+-------------+-------------------+-----------+-----------------+-----------------+
 68Using d_min_step 0.1
 69
 70Indexed crystal models:
 71model 1 (94166 reflections):
 72Crystal:
 73    Unit cell: 40.717, 40.730, 69.663, 91.978, 91.906, 98.339
 74    Space group: P 1
 75    U matrix:  {{ 0.8417,  0.5364,  0.0626},
 76                {-0.1836,  0.1751,  0.9673},
 77                { 0.5079, -0.8256,  0.2459}}
 78    B matrix:  {{ 0.0246,  0.0000,  0.0000},
 79                { 0.0036,  0.0248,  0.0000},
 80                { 0.0010,  0.0010,  0.0144}}
 81    A = UB:    {{ 0.0227,  0.0134,  0.0009},
 82                {-0.0029,  0.0053,  0.0139},
 83                { 0.0097, -0.0202,  0.0035}}
 84+------------+-------------+---------------+-------------+
 85|   Imageset |   # indexed |   # unindexed | % indexed   |
 86|------------+-------------+---------------+-------------|
 87|          0 |       94166 |          1262 | 98.7%       |
 88+------------+-------------+---------------+-------------+
 89
 90################################################################################
 91Starting refinement (macro-cycle 1)
 92################################################################################
 93
 94
 95Summary statistics for 93816 observations matched to predictions:
 96+-------------------+--------+----------+---------+----------+-------+
 97|                   |    Min |       Q1 |     Med |       Q3 |   Max |
 98|-------------------+--------+----------+---------+----------+-------|
 99| Xc - Xo (mm)      | -1.681 |  -0.4675 | -0.2047 |   0.3707 | 1.383 |
100| Yc - Yo (mm)      | -1.731 |  -0.6009 | -0.2953 | -0.00193 | 2.226 |
101| Phic - Phio (deg) | -1.707 | -0.08649 | 0.01357 |   0.1076 | 2.149 |
102| X weights         |  226.7 |      388 |   398.7 |    403.7 | 405.6 |
103| Y weights         |  211.5 |    373.8 |   393.2 |    402.4 | 405.6 |
104| Phi weights       |  39.33 |    47.93 |      48 |       48 |    48 |
105+-------------------+--------+----------+---------+----------+-------+
106
107Detecting centroid outliers using the Tukey algorithm
1083106 reflections have been flagged as outliers
10990710 reflections remain in the manager
110
111Summary statistics for 90710 observations matched to predictions:
112+-------------------+--------+----------+---------+----------+--------+
113|                   |    Min |       Q1 |     Med |       Q3 |    Max |
114|-------------------+--------+----------+---------+----------+--------|
115| Xc - Xo (mm)      | -1.681 |  -0.4729 | -0.2157 |   0.3737 |  1.383 |
116| Yc - Yo (mm)      | -1.583 |  -0.6121 | -0.3087 | -0.03742 |  1.006 |
117| Phic - Phio (deg) | -0.423 | -0.08685 | 0.01122 |   0.1031 | 0.4516 |
118| X weights         |  226.7 |    388.5 |   398.9 |    403.7 |  405.6 |
119| Y weights         |  211.5 |    374.3 |   393.6 |    402.6 |  405.6 |
120| Phi weights       |  39.33 |    47.94 |      48 |       48 |     48 |
121+-------------------+--------+----------+---------+----------+--------+
122
123There are 16 parameters to refine against 36000 reflections in 3 dimensions
124
125Refinement steps:
126+--------+--------+----------+----------+------------+
127|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
128|        |        |     (mm) |     (mm) |      (deg) |
129|--------+--------+----------+----------+------------|
130|      0 |  36000 | 0.56197  | 0.55131  |    0.13413 |
131|      1 |  36000 | 0.24338  | 0.26503  |    0.15575 |
132|      2 |  36000 | 0.10648  | 0.13198  |    0.13476 |
133|      3 |  36000 | 0.055785 | 0.059567 |    0.10888 |
134|      4 |  36000 | 0.051066 | 0.052336 |    0.10514 |
135|      5 |  36000 | 0.050906 | 0.052372 |    0.10505 |
136|      6 |  36000 | 0.050901 | 0.052378 |    0.10505 |
137+--------+--------+----------+----------+------------+
138RMSD no longer decreasing
139
140RMSDs by experiment:
141+-------+--------+----------+----------+------------+
142|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
143|    id |        |     (px) |     (px) |   (images) |
144|-------+--------+----------+----------+------------|
145|     0 |  36000 |  0.29594 |  0.30452 |     0.2101 |
146+-------+--------+----------+----------+------------+
147
148Refined crystal models:
149model 1 (93847 reflections):
150Crystal:
151    Unit cell: 40.5519(7), 40.5591(7), 69.2964(13), 92.0155(4), 91.9752(4), 98.0783(4)
152    Space group: P 1
153    U matrix:  {{ 0.8429,  0.5343,  0.0638},
154                {-0.1841,  0.1750,  0.9672},
155                { 0.5056, -0.8270,  0.2459}}
156    B matrix:  {{ 0.0247,  0.0000,  0.0000},
157                { 0.0035,  0.0249,  0.0000},
158                { 0.0010,  0.0010,  0.0145}}
159    A = UB:    {{ 0.0227,  0.0134,  0.0009},
160                {-0.0030,  0.0053,  0.0140},
161                { 0.0098, -0.0203,  0.0036}}
162+------------+-------------+---------------+-------------+
163|   Imageset |   # indexed |   # unindexed | % indexed   |
164|------------+-------------+---------------+-------------|
165|          0 |       93847 |          1286 | 98.6%       |
166+------------+-------------+---------------+-------------+
167Increasing resolution to 1.71 Angstrom
168
169Indexed crystal models:
170model 1 (101813 reflections):
171Crystal:
172    Unit cell: 40.5519(7), 40.5591(7), 69.2964(13), 92.0155(4), 91.9752(4), 98.0783(4)
173    Space group: P 1
174    U matrix:  {{ 0.8429,  0.5343,  0.0638},
175                {-0.1841,  0.1750,  0.9672},
176                { 0.5056, -0.8270,  0.2459}}
177    B matrix:  {{ 0.0247,  0.0000,  0.0000},
178                { 0.0035,  0.0249,  0.0000},
179                { 0.0010,  0.0010,  0.0145}}
180    A = UB:    {{ 0.0227,  0.0134,  0.0009},
181                {-0.0030,  0.0053,  0.0140},
182                { 0.0098, -0.0203,  0.0036}}
183+------------+-------------+---------------+-------------+
184|   Imageset |   # indexed |   # unindexed | % indexed   |
185|------------+-------------+---------------+-------------|
186|          0 |      102009 |           413 | 99.6%       |
187+------------+-------------+---------------+-------------+
188
189################################################################################
190Starting refinement (macro-cycle 2)
191################################################################################
192
193
194Summary statistics for 101460 observations matched to predictions:
195+-------------------+---------+----------+------------+---------+--------+
196|                   |     Min |       Q1 |        Med |      Q3 |    Max |
197|-------------------+---------+----------+------------+---------+--------|
198| Xc - Xo (mm)      | -0.3659 | -0.03707 |  -0.002529 | 0.03158 | 0.3623 |
199| Yc - Yo (mm)      | -0.8234 | -0.03127 | -0.0002209 | 0.03123 | 0.9301 |
200| Phic - Phio (deg) | -0.8541 |  -0.0814 |  0.0005383 | 0.08299 |  1.311 |
201| X weights         |   226.7 |    384.8 |      397.6 |   403.4 |  405.6 |
202| Y weights         |   173.8 |    369.2 |        391 |   401.9 |  405.6 |
203| Phi weights       |   39.33 |    47.94 |         48 |      48 |     48 |
204+-------------------+---------+----------+------------+---------+--------+
205
206Detecting centroid outliers using the Tukey algorithm
2074886 reflections have been flagged as outliers
20896574 reflections remain in the manager
209
210Summary statistics for 96574 observations matched to predictions:
211+-------------------+---------+----------+-----------+---------+--------+
212|                   |     Min |       Q1 |       Med |      Q3 |    Max |
213|-------------------+---------+----------+-----------+---------+--------|
214| Xc - Xo (mm)      | -0.1672 | -0.03646 | -0.002887 | 0.03019 |  0.159 |
215| Yc - Yo (mm)      | -0.1632 | -0.03001 | -0.000363 | 0.02939 | 0.1893 |
216| Phic - Phio (deg) | -0.3509 | -0.08067 | 0.0001275 | 0.08135 | 0.3266 |
217| X weights         |   226.7 |    386.4 |     398.2 |   403.6 |  405.6 |
218| Y weights         |   211.5 |    371.9 |     392.3 |   402.2 |  405.6 |
219| Phi weights       |   40.76 |    47.94 |        48 |      48 |     48 |
220+-------------------+---------+----------+-----------+---------+--------+
221
222There are 16 parameters to refine against 36000 reflections in 3 dimensions
223
224Refinement steps:
225+--------+--------+----------+----------+------------+
226|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
227|        |        |     (mm) |     (mm) |      (deg) |
228|--------+--------+----------+----------+------------|
229|      0 |  36000 | 0.048834 | 0.046981 |    0.10531 |
230|      1 |  36000 | 0.048722 | 0.046957 |    0.10525 |
231|      2 |  36000 | 0.048696 | 0.04698  |    0.10522 |
232|      3 |  36000 | 0.048684 | 0.046993 |    0.1052  |
233|      4 |  36000 | 0.048681 | 0.046997 |    0.1052  |
234+--------+--------+----------+----------+------------+
235RMSD no longer decreasing
236
237RMSDs by experiment:
238+-------+--------+----------+----------+------------+
239|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
240|    id |        |     (px) |     (px) |   (images) |
241|-------+--------+----------+----------+------------|
242|     0 |  36000 |  0.28303 |  0.27324 |     0.2104 |
243+-------+--------+----------+----------+------------+
244
245Refined crystal models:
246model 1 (101813 reflections):
247Crystal:
248    Unit cell: 40.5520(6), 40.5588(6), 69.2953(10), 92.0189(4), 91.9731(4), 98.0772(4)
249    Space group: P 1
250    U matrix:  {{ 0.8429,  0.5343,  0.0638},
251                {-0.1841,  0.1749,  0.9672},
252                { 0.5056, -0.8270,  0.2458}}
253    B matrix:  {{ 0.0247,  0.0000,  0.0000},
254                { 0.0035,  0.0249,  0.0000},
255                { 0.0010,  0.0010,  0.0145}}
256    A = UB:    {{ 0.0227,  0.0134,  0.0009},
257                {-0.0030,  0.0053,  0.0140},
258                { 0.0098, -0.0203,  0.0036}}
259+------------+-------------+---------------+-------------+
260|   Imageset |   # indexed |   # unindexed | % indexed   |
261|------------+-------------+---------------+-------------|
262|          0 |      101813 |           609 | 99.4%       |
263+------------+-------------+---------------+-------------+
264Increasing resolution to 1.57 Angstrom
265
266Indexed crystal models:
267model 1 (105712 reflections):
268Crystal:
269    Unit cell: 40.5520(6), 40.5588(6), 69.2953(10), 92.0189(4), 91.9731(4), 98.0772(4)
270    Space group: P 1
271    U matrix:  {{ 0.8429,  0.5343,  0.0638},
272                {-0.1841,  0.1749,  0.9672},
273                { 0.5056, -0.8270,  0.2458}}
274    B matrix:  {{ 0.0247,  0.0000,  0.0000},
275                { 0.0035,  0.0249,  0.0000},
276                { 0.0010,  0.0010,  0.0145}}
277    A = UB:    {{ 0.0227,  0.0134,  0.0009},
278                {-0.0030,  0.0053,  0.0140},
279                { 0.0098, -0.0203,  0.0036}}
280+------------+-------------+---------------+-------------+
281|   Imageset |   # indexed |   # unindexed | % indexed   |
282|------------+-------------+---------------+-------------|
283|          0 |      105724 |           686 | 99.4%       |
284+------------+-------------+---------------+-------------+
285
286################################################################################
287Starting refinement (macro-cycle 3)
288################################################################################
289
290
291Summary statistics for 105342 observations matched to predictions:
292+-------------------+---------+----------+------------+---------+--------+
293|                   |     Min |       Q1 |        Med |      Q3 |    Max |
294|-------------------+---------+----------+------------+---------+--------|
295| Xc - Xo (mm)      | -0.3602 | -0.03583 | -0.0009226 | 0.03338 | 0.3599 |
296| Yc - Yo (mm)      |  -1.133 | -0.03272 | -0.0005848 | 0.03157 |  1.468 |
297| Phic - Phio (deg) |  -0.988 | -0.08148 |   0.001034 | 0.08422 |  1.291 |
298| X weights         |   210.9 |    382.8 |      397.1 |   403.3 |  405.6 |
299| Y weights         |   173.8 |    366.4 |      389.9 |   401.7 |  405.6 |
300| Phi weights       |   39.29 |    47.95 |         48 |      48 |     48 |
301+-------------------+---------+----------+------------+---------+--------+
302
303Detecting centroid outliers using the Tukey algorithm
3045469 reflections have been flagged as outliers
30599873 reflections remain in the manager
306
307Summary statistics for 99873 observations matched to predictions:
308+-------------------+---------+----------+------------+---------+--------+
309|                   |     Min |       Q1 |        Med |      Q3 |    Max |
310|-------------------+---------+----------+------------+---------+--------|
311| Xc - Xo (mm)      | -0.1752 | -0.03485 |   -0.00104 | 0.03209 | 0.1659 |
312| Yc - Yo (mm)      | -0.1713 | -0.03096 | -0.0005444 | 0.02996 |  0.198 |
313| Phic - Phio (deg) | -0.3535 | -0.08055 |  0.0006649 | 0.08254 | 0.3272 |
314| X weights         |   210.9 |    384.7 |      397.7 |   403.4 |  405.6 |
315| Y weights         |   211.5 |    369.5 |      391.3 |     402 |  405.6 |
316| Phi weights       |   39.29 |    47.94 |         48 |      48 |     48 |
317+-------------------+---------+----------+------------+---------+--------+
318
319There are 16 parameters to refine against 36000 reflections in 3 dimensions
320
321Refinement steps:
322+--------+--------+----------+----------+------------+
323|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
324|        |        |     (mm) |     (mm) |      (deg) |
325|--------+--------+----------+----------+------------|
326|      0 |  36000 | 0.049172 | 0.04859  |    0.10641 |
327|      1 |  36000 | 0.049153 | 0.04854  |    0.10638 |
328|      2 |  36000 | 0.049152 | 0.048515 |    0.10639 |
329|      3 |  36000 | 0.049155 | 0.048503 |    0.1064  |
330|      4 |  36000 | 0.049156 | 0.0485   |    0.1064  |
331+--------+--------+----------+----------+------------+
332RMSD no longer decreasing
333
334RMSDs by experiment:
335+-------+--------+----------+----------+------------+
336|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
337|    id |        |     (px) |     (px) |   (images) |
338|-------+--------+----------+----------+------------|
339|     0 |  36000 |  0.28579 |  0.28197 |    0.21281 |
340+-------+--------+----------+----------+------------+
341
342Refined crystal models:
343model 1 (105712 reflections):
344Crystal:
345    Unit cell: 40.5519(5), 40.5583(5), 69.2938(9), 92.0190(3), 91.9725(3), 98.0761(4)
346    Space group: P 1
347    U matrix:  {{ 0.8429,  0.5343,  0.0638},
348                {-0.1841,  0.1749,  0.9672},
349                { 0.5056, -0.8270,  0.2458}}
350    B matrix:  {{ 0.0247,  0.0000,  0.0000},
351                { 0.0035,  0.0249,  0.0000},
352                { 0.0010,  0.0010,  0.0145}}
353    A = UB:    {{ 0.0227,  0.0134,  0.0009},
354                {-0.0030,  0.0053,  0.0140},
355                { 0.0098, -0.0203,  0.0036}}
356+------------+-------------+---------------+-------------+
357|   Imageset |   # indexed |   # unindexed | % indexed   |
358|------------+-------------+---------------+-------------|
359|          0 |      105712 |           699 | 99.3%       |
360+------------+-------------+---------------+-------------+
361Increasing resolution to 1.43 Angstrom
362
363Indexed crystal models:
364model 1 (107089 reflections):
365Crystal:
366    Unit cell: 40.5519(5), 40.5583(5), 69.2938(9), 92.0190(3), 91.9725(3), 98.0761(4)
367    Space group: P 1
368    U matrix:  {{ 0.8429,  0.5343,  0.0638},
369                {-0.1841,  0.1749,  0.9672},
370                { 0.5056, -0.8270,  0.2458}}
371    B matrix:  {{ 0.0247,  0.0000,  0.0000},
372                { 0.0035,  0.0249,  0.0000},
373                { 0.0010,  0.0010,  0.0145}}
374    A = UB:    {{ 0.0227,  0.0134,  0.0009},
375                {-0.0030,  0.0053,  0.0140},
376                { 0.0098, -0.0203,  0.0036}}
377+------------+-------------+---------------+-------------+
378|   Imageset |   # indexed |   # unindexed | % indexed   |
379|------------+-------------+---------------+-------------|
380|          0 |      107097 |           723 | 99.3%       |
381+------------+-------------+---------------+-------------+
382
383################################################################################
384Starting refinement (macro-cycle 4)
385################################################################################
386
387
388Summary statistics for 106715 observations matched to predictions:
389+-------------------+---------+----------+------------+---------+--------+
390|                   |     Min |       Q1 |        Med |      Q3 |    Max |
391|-------------------+---------+----------+------------+---------+--------|
392| Xc - Xo (mm)      |  -1.939 |   -0.036 | -0.0006477 | 0.03379 | 0.3619 |
393| Yc - Yo (mm)      |  -1.114 | -0.03302 | -0.0004506 | 0.03208 |  1.479 |
394| Phic - Phio (deg) | -0.9716 | -0.08205 |  0.0008108 | 0.08438 |  1.301 |
395| X weights         |     194 |      382 |      396.8 |   403.2 |  405.6 |
396| Y weights         |   173.5 |    365.2 |      389.4 |   401.6 |  405.6 |
397| Phi weights       |   39.29 |    47.95 |         48 |      48 |     48 |
398+-------------------+---------+----------+------------+---------+--------+
399
400Detecting centroid outliers using the Tukey algorithm
4015604 reflections have been flagged as outliers
402101111 reflections remain in the manager
403
404Summary statistics for 101111 observations matched to predictions:
405+-------------------+---------+----------+------------+---------+--------+
406|                   |     Min |       Q1 |        Med |      Q3 |    Max |
407|-------------------+---------+----------+------------+---------+--------|
408| Xc - Xo (mm)      | -0.1747 | -0.03501 | -0.0007897 | 0.03243 | 0.1648 |
409| Yc - Yo (mm)      | -0.1716 | -0.03118 | -0.0004102 | 0.03034 | 0.1979 |
410| Phic - Phio (deg) | -0.3525 | -0.08096 |  0.0004804 | 0.08264 | 0.3495 |
411| X weights         |   210.9 |      384 |      397.6 |   403.4 |  405.6 |
412| Y weights         |   191.7 |    368.6 |      390.9 |   401.9 |  405.6 |
413| Phi weights       |   39.29 |    47.95 |         48 |      48 |     48 |
414+-------------------+---------+----------+------------+---------+--------+
415
416There are 16 parameters to refine against 36000 reflections in 3 dimensions
417
418Refinement steps:
419+--------+--------+----------+----------+------------+
420|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
421|        |        |     (mm) |     (mm) |      (deg) |
422|--------+--------+----------+----------+------------|
423|      0 |  36000 | 0.049499 | 0.048536 |    0.1067  |
424|      1 |  36000 | 0.049483 | 0.048491 |    0.10673 |
425|      2 |  36000 | 0.049474 | 0.048479 |    0.10676 |
426|      3 |  36000 | 0.049473 | 0.048472 |    0.10677 |
427|      4 |  36000 | 0.049473 | 0.04847  |    0.10677 |
428+--------+--------+----------+----------+------------+
429RMSD no longer decreasing
430
431RMSDs by experiment:
432+-------+--------+----------+----------+------------+
433|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
434|    id |        |     (px) |     (px) |   (images) |
435|-------+--------+----------+----------+------------|
436|     0 |  36000 |  0.28764 |   0.2818 |    0.21355 |
437+-------+--------+----------+----------+------------+
438
439Refined crystal models:
440model 1 (107089 reflections):
441Crystal:
442    Unit cell: 40.5513(5), 40.5578(5), 69.2911(8), 92.0192(3), 91.9728(3), 98.0758(4)
443    Space group: P 1
444    U matrix:  {{ 0.8429,  0.5343,  0.0638},
445                {-0.1841,  0.1749,  0.9672},
446                { 0.5056, -0.8270,  0.2458}}
447    B matrix:  {{ 0.0247,  0.0000,  0.0000},
448                { 0.0035,  0.0249,  0.0000},
449                { 0.0010,  0.0010,  0.0145}}
450    A = UB:    {{ 0.0227,  0.0134,  0.0009},
451                {-0.0030,  0.0053,  0.0140},
452                { 0.0098, -0.0203,  0.0036}}
453+------------+-------------+---------------+-------------+
454|   Imageset |   # indexed |   # unindexed | % indexed   |
455|------------+-------------+---------------+-------------|
456|          0 |      107089 |           731 | 99.3%       |
457+------------+-------------+---------------+-------------+
458Increasing resolution to 1.29 Angstrom
459
460Indexed crystal models:
461model 1 (107264 reflections):
462Crystal:
463    Unit cell: 40.5513(5), 40.5578(5), 69.2911(8), 92.0192(3), 91.9728(3), 98.0758(4)
464    Space group: P 1
465    U matrix:  {{ 0.8429,  0.5343,  0.0638},
466                {-0.1841,  0.1749,  0.9672},
467                { 0.5056, -0.8270,  0.2458}}
468    B matrix:  {{ 0.0247,  0.0000,  0.0000},
469                { 0.0035,  0.0249,  0.0000},
470                { 0.0010,  0.0010,  0.0145}}
471    A = UB:    {{ 0.0227,  0.0134,  0.0009},
472                {-0.0030,  0.0053,  0.0140},
473                { 0.0098, -0.0203,  0.0036}}
474+------------+-------------+---------------+-------------+
475|   Imageset |   # indexed |   # unindexed | % indexed   |
476|------------+-------------+---------------+-------------|
477|          0 |      107277 |           720 | 99.3%       |
478+------------+-------------+---------------+-------------+
479
480################################################################################
481Starting refinement (macro-cycle 5)
482################################################################################
483
484
485Summary statistics for 106891 observations matched to predictions:
486+-------------------+---------+----------+------------+---------+--------+
487|                   |     Min |       Q1 |        Med |      Q3 |    Max |
488|-------------------+---------+----------+------------+---------+--------|
489| Xc - Xo (mm)      |  -1.937 | -0.03563 | -0.0001711 | 0.03425 | 0.3641 |
490| Yc - Yo (mm)      |  -1.104 | -0.03295 | -0.0004634 |  0.0322 |  1.517 |
491| Phic - Phio (deg) | -0.9614 | -0.08213 |  0.0006723 | 0.08443 |  1.308 |
492| X weights         |     194 |    381.9 |      396.8 |   403.2 |  405.6 |
493| Y weights         |   143.8 |    365.1 |      389.4 |   401.6 |  405.6 |
494| Phi weights       |   39.29 |    47.95 |         48 |      48 |     48 |
495+-------------------+---------+----------+------------+---------+--------+
496
497Detecting centroid outliers using the Tukey algorithm
4985626 reflections have been flagged as outliers
499101265 reflections remain in the manager
500
501Summary statistics for 101265 observations matched to predictions:
502+-------------------+---------+----------+------------+---------+--------+
503|                   |     Min |       Q1 |        Med |      Q3 |    Max |
504|-------------------+---------+----------+------------+---------+--------|
505| Xc - Xo (mm)      | -0.1732 |  -0.0347 | -0.0003111 | 0.03288 | 0.1637 |
506| Yc - Yo (mm)      | -0.1724 | -0.03122 | -0.0004946 | 0.03034 |  0.201 |
507| Phic - Phio (deg) | -0.3539 | -0.08118 |  0.0003692 | 0.08282 | 0.3509 |
508| X weights         |   210.9 |    383.9 |      397.5 |   403.4 |  405.6 |
509| Y weights         |   143.8 |    368.4 |      390.9 |   401.9 |  405.6 |
510| Phi weights       |   39.29 |    47.95 |         48 |      48 |     48 |
511+-------------------+---------+----------+------------+---------+--------+
512
513There are 16 parameters to refine against 36000 reflections in 3 dimensions
514
515Refinement steps:
516+--------+--------+----------+----------+------------+
517|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
518|        |        |     (mm) |     (mm) |      (deg) |
519|--------+--------+----------+----------+------------|
520|      0 |  36000 | 0.049518 | 0.04852  |    0.10693 |
521|      1 |  36000 | 0.049498 | 0.048528 |    0.10688 |
522|      2 |  36000 | 0.049495 | 0.048535 |    0.10686 |
523|      3 |  36000 | 0.049494 | 0.048537 |    0.10686 |
524+--------+--------+----------+----------+------------+
525RMSD no longer decreasing
526
527RMSDs by experiment:
528+-------+--------+----------+----------+------------+
529|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
530|    id |        |     (px) |     (px) |   (images) |
531|-------+--------+----------+----------+------------|
532|     0 |  36000 |  0.28776 |  0.28219 |    0.21371 |
533+-------+--------+----------+----------+------------+
534
535Refined crystal models:
536model 1 (107264 reflections):
537Crystal:
538    Unit cell: 40.5519(5), 40.5585(5), 69.2922(8), 92.0198(3), 91.9722(3), 98.0759(4)
539    Space group: P 1
540    U matrix:  {{ 0.8429,  0.5343,  0.0638},
541                {-0.1841,  0.1749,  0.9672},
542                { 0.5056, -0.8270,  0.2458}}
543    B matrix:  {{ 0.0247,  0.0000,  0.0000},
544                { 0.0035,  0.0249,  0.0000},
545                { 0.0010,  0.0010,  0.0145}}
546    A = UB:    {{ 0.0227,  0.0134,  0.0009},
547                {-0.0030,  0.0053,  0.0140},
548                { 0.0098, -0.0203,  0.0036}}
549+------------+-------------+---------------+-------------+
550|   Imageset |   # indexed |   # unindexed | % indexed   |
551|------------+-------------+---------------+-------------|
552|          0 |      107264 |           733 | 99.3%       |
553+------------+-------------+---------------+-------------+
554Saving refined experiments to indexed.expt
555Saving refined reflections to indexed.refl

If successful, dials.index writes two output data files - an indexed.expt containing the tuned experimental model and determined parameters, and a indexed.refl reflection file, including index data from the best fit.

It is worth reading through this output to understand what the indexing program has done. Note that this log is automatically captured in the file dials.index.log. A more verbose debug log can be generated by adding the ‘-v’ option to a dials command line program, but this is probably only helpful if something has gone wrong and you are trying to track down why.

Inspecting the beginning of the log shows that the indexing step is done at a resolution lower than the full dataset; 1.84 Å:

 9Found max_cell: 94.4 Angstrom
10Setting d_min: 1.84
11FFT gridding: (256,256,256)

The resolution limit of data that can be used in indexing is determined by the size of the 3D FFT grid, and the likely maximum cell dimension. Here we used the default 256³ grid points. These are used to make an initial estimate for the unit cell parameters.

What then follows are ‘macro-cycles’ of refinement where the experimental model is first tuned to get the best possible fit from the data, and then the resolution limit is reduced to cover more data than the previous cycle. 16 parameters of the diffraction geometry are tuned - 6 for the detector, one for beam angle, 3 crystal orientation angles and the 6 triclinic cell parameters. At each stage only 36000 reflections are used in the refinement job. In order to save time, a subset of the input reflections are used - by default using 100 reflections for every degree of the 360° scan.

We see that the first macrocycle of refinement makes a big improvement in the positional RMSDs:

126+--------+--------+----------+----------+------------+
127|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
128|        |        |     (mm) |     (mm) |      (deg) |
129|--------+--------+----------+----------+------------|
130|      0 |  36000 | 0.56197  | 0.55131  |    0.13413 |
131|      1 |  36000 | 0.24338  | 0.26503  |    0.15575 |
132|      2 |  36000 | 0.10648  | 0.13198  |    0.13476 |
133|      3 |  36000 | 0.055785 | 0.059567 |    0.10888 |
134|      4 |  36000 | 0.051066 | 0.052336 |    0.10514 |
135|      5 |  36000 | 0.050906 | 0.052372 |    0.10505 |
136|      6 |  36000 | 0.050901 | 0.052378 |    0.10505 |
137+--------+--------+----------+----------+------------+

Second and subsequent macrocycles are refined using the same number of reflections, but after extending to higher resolution. The RMSDs at the start of each cycle start off worse than at the end of the previous cycle, because the best fit model for lower resolution data is being applied to higher resolution reflections. As long as each macrocyle shows a reduction in RMSDs then refinement is doing its job of extending the applicability of the model out to a new resolution limit, until eventually the highest resolution strong spots have been included. The final macrocycle includes data out to 1.30 Å and produces a final model with RMSDs of 0.050 mm in X, 0.049 mm in Y and 0.104° in φ, corresponding to 0.29 pixels in X, 0.28 pixels in Y and 0.21 image widths in φ.

Despite the high quality of this data, we notice from the log that at each macrocycle there were some outliers identified and removed from refinement as resolution increases. Large outliers can dominate refinement using a least squares target, so it is important to be able to remove these. More about this is discussed below in Refinement. It’s also worth checking the total number of reflections that were unable to be assigned an index:

549+------------+-------------+---------------+-------------+
550|   Imageset |   # indexed |   # unindexed | % indexed   |
551|------------+-------------+---------------+-------------|
552|          0 |      107264 |           733 | 99.3%       |
553+------------+-------------+---------------+-------------+

because this can be an indication of poor data quality or a sign that more care needs to be taken in selecting the strategy used by dials.index.

After indexing it can be useful to inspect the reciprocal lattice again:

dials.reciprocal_lattice_viewer indexed.expt indexed.refl

Now indexed/unindexed spots are differentiated by colour, and it is possible to see which spots were marked by dials.refine as outliers. If you have a dataset with multiple lattices present, it may be possible to spot them in the unindexed reflections.

In this case, we can see that the refinement has clearly resolved whatever systematic error was causing distortions in the reciprocal space view, and the determined reciprocal unit cell fits the data well:

../../_images/reciprocal_lattice_indexed.png

Bravais Lattice Refinement

Since we didn’t know the Bravais lattice before indexing, we can now use dials.refine_bravais_settings to determine likely candidates. This takes the results of the P1 autoindexing and runs refinement with all of the possible Bravais settings applied, allowing you to choose your preferred solution:

dials.refine_bravais_settings indexed.expt indexed.refl

giving a table containing scoring data and unit cell for each Bravais setting:

Chiral space groups corresponding to each Bravais lattice:
aP: P1
mP: P2 P21
mC: C2
oC: C2221 C222
+------------+--------------+--------+--------------+----------+-----------+------------------------------------------+----------+------------+
|   Solution |   Metric fit |   rmsd | min/max cc   |   #spots | lattice   | unit_cell                                |   volume | cb_op      |
|------------+--------------+--------+--------------+----------+-----------+------------------------------------------+----------+------------|
|          5 |       3.0457 |  2.375 | 0.604/0.968  |    35999 | oC        | 52.59  60.69  68.41  90.00  90.00  90.00 |   218334 | a+b,-a+b,c |
|          4 |       3.0455 |  2.384 | 0.609/0.609  |    35999 | mC        | 60.65  52.58  68.39  90.00  89.94  90.00 |   218080 | a-b,a+b,c  |
|          3 |       3.0457 |  2.378 | 0.604/0.604  |    36000 | mP        | 40.14  68.34  40.09  90.00  98.16  90.00 |   108857 | -a,-c,-b   |
|   *      2 |       0.0326 |  0.072 | 0.968/0.968  |    36000 | mC        | 53.17  61.25  69.29  90.00  93.05  90.00 |   225340 | a+b,-a+b,c |
|   *      1 |       0      |  0.07  | -/-          |    36000 | aP        | 40.55  40.56  69.29  92.02  91.97  98.08 |   112674 | a,b,c      |
+------------+--------------+--------+--------------+----------+-----------+------------------------------------------+----------+------------+
* = recommended solution

Saving summary as bravais_summary.json
Saving solution 5 as bravais_setting_5.expt
Saving solution 4 as bravais_setting_4.expt
Saving solution 3 as bravais_setting_3.expt
Saving solution 2 as bravais_setting_2.expt
Saving solution 1 as bravais_setting_1.expt

The scores include the metric fit (in degrees), RMSDs (in mm), and the best and worse correlation coefficients for data related by symmetry elements implied by the lowest symmetry space group from the Bravais setting. This uses the raw spot intensity measurement from the spot- finding procedure (uncorrected and unscaled) but provides a very useful check to see if the data does appear to adhere to the proposed symmetry operators.

A separate bravais_setting_N.expt experiments file is written for each plausible lattice type, corresponding to the solution index. In this example we choose to continue processing with bravais_setting_2.expt, which is the highest symmetry suggested result - the options 3, 4, 5 have higher symmetries, but at the cost of a steep jump in RMSd’s and worsening of fit.

In cases where the change of basis operator to the chosen setting is the identity operator (a,b,c) we can proceed directly to further refinement. However, we notice that the change of basis operator for our chosen solution is a+b,-a+b,c, so it is necessary to reindex the indexed.refl file output by using dials.reindex:

dials.reindex indexed.refl change_of_basis_op=a+b,-a+b,c

This outputs the file reindexed.refl which we now use as input to downstream programs, in place of the original indexed.refl.

Refinement

The model is already refined during indexing, but we can also add explicit refinement steps using dials.refine in here, to use all reflections in refinement rather than a subset and to fit a scan-varying model of the crystal. There are many options to refinement - to show all the options up to and including expert_level=1 use this command:

dials.refine -c -e 1

and descriptions of each of the options can be included by adding -a1 to the command. All of the main DIALS tools have equivalent command-line options to list available options.

To refine over all reflections, and include the monoclinic constraints from dials.refine_bravais_settings run:

dials.refine bravais_setting_2.expt reindexed.refl

Show/Hide Log

  1DIALS 3.dev.882-g9e9a7f555-release
  2The following parameters have been modified:
  3
  4input {
  5  experiments = bravais_setting_2.expt
  6  reflections = reindexed.refl
  7}
  8
  9Configuring refiner
 10Setting outlier.nproc=72
 11
 12Summary statistics for 106891 observations matched to predictions:
 13+-------------------+--------+----------+------------+---------+--------+
 14|                   |    Min |       Q1 |        Med |      Q3 |    Max |
 15|-------------------+--------+----------+------------+---------+--------|
 16| Xc - Xo (mm)      | -1.948 | -0.03532 | -7.621e-05 | 0.03409 | 0.3577 |
 17| Yc - Yo (mm)      | -1.174 | -0.03515 | -0.0003891 | 0.03422 |  1.681 |
 18| Phic - Phio (deg) | -1.047 | -0.08285 |  0.0008039 | 0.08427 |  1.356 |
 19| X weights         |    194 |    381.9 |      396.8 |   403.2 |  405.6 |
 20| Y weights         |  143.8 |    365.1 |      389.4 |   401.6 |  405.6 |
 21| Phi weights       |  39.29 |    47.95 |         48 |      48 |     48 |
 22+-------------------+--------+----------+------------+---------+--------+
 23
 24Detecting centroid outliers using the MCD algorithm
 2511207 reflections have been flagged as outliers
 2695684 reflections remain in the manager
 27
 28Summary statistics for 95684 observations matched to predictions:
 29+-------------------+---------+----------+------------+---------+--------+
 30|                   |     Min |       Q1 |        Med |      Q3 |    Max |
 31|-------------------+---------+----------+------------+---------+--------|
 32| Xc - Xo (mm)      | -0.1758 | -0.03395 |   -0.00103 | 0.03025 | 0.1723 |
 33| Yc - Yo (mm)      | -0.1843 | -0.03204 | -0.0007586 | 0.02982 | 0.2342 |
 34| Phic - Phio (deg) | -0.3632 | -0.07953 |  0.0008083 | 0.08143 | 0.3193 |
 35| X weights         |   210.9 |    385.4 |      398.2 |   403.6 |  405.6 |
 36| Y weights         |   143.8 |    370.6 |      392.1 |   402.2 |  405.6 |
 37| Phi weights       |   40.76 |    47.94 |         48 |      48 |     48 |
 38+-------------------+---------+----------+------------+---------+--------+
 39
 40There are 14 parameters to refine against 95684 reflections in 3 dimensions
 41Performing refinement of a single Experiment...
 42
 43Refinement steps:
 44+--------+--------+----------+----------+------------+
 45|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
 46|        |        |     (mm) |     (mm) |      (deg) |
 47|--------+--------+----------+----------+------------|
 48|      0 |  95684 | 0.046337 | 0.048039 |    0.10463 |
 49|      1 |  95684 | 0.046274 | 0.047964 |    0.10467 |
 50|      2 |  95684 | 0.046255 | 0.047941 |    0.10472 |
 51|      3 |  95684 | 0.046259 | 0.047928 |    0.10474 |
 52|      4 |  95684 | 0.046263 | 0.047924 |    0.10475 |
 53+--------+--------+----------+----------+------------+
 54RMSD no longer decreasing
 55
 56RMSDs by experiment:
 57+-------+--------+----------+----------+------------+
 58|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
 59|    id |        |     (px) |     (px) |   (images) |
 60|-------+--------+----------+----------+------------|
 61|     0 |  95684 |  0.26897 |  0.27863 |    0.20949 |
 62+-------+--------+----------+----------+------------+
 63Updating predictions for indexed reflections
 64
 65Scan-varying refinement
 66Configuring refiner
 67
 68Summary statistics for 106889 observations matched to predictions:
 69+-------------------+--------+----------+-----------+---------+--------+
 70|                   |    Min |       Q1 |       Med |      Q3 |    Max |
 71|-------------------+--------+----------+-----------+---------+--------|
 72| Xc - Xo (mm)      |  -1.94 | -0.03433 | 0.0006215 | 0.03482 | 0.3635 |
 73| Yc - Yo (mm)      | -1.181 | -0.03495 | -9.53e-05 |  0.0345 |  1.727 |
 74| Phic - Phio (deg) | -1.061 |  -0.0839 | 3.781e-05 | 0.08362 |  1.378 |
 75| X weights         |    194 |    381.9 |     396.8 |   403.2 |  405.6 |
 76| Y weights         |  143.8 |    365.1 |     389.4 |   401.6 |  405.6 |
 77| Phi weights       |  39.29 |    47.95 |        48 |      48 |     48 |
 78+-------------------+--------+----------+-----------+---------+--------+
 79
 80Detecting centroid outliers using the MCD algorithm
 8111457 reflections have been flagged as outliers
 8295432 reflections remain in the manager
 83
 84Summary statistics for 95432 observations matched to predictions:
 85+-------------------+---------+----------+------------+---------+--------+
 86|                   |     Min |       Q1 |        Med |      Q3 |    Max |
 87|-------------------+---------+----------+------------+---------+--------|
 88| Xc - Xo (mm)      | -0.1597 | -0.03294 |  -0.000379 | 0.03065 | 0.1746 |
 89| Yc - Yo (mm)      | -0.1822 | -0.03149 | -0.0003546 | 0.03034 | 0.2338 |
 90| Phic - Phio (deg) | -0.3681 | -0.08069 | -2.365e-05 | 0.08057 | 0.3162 |
 91| X weights         |   210.9 |    385.5 |      398.2 |   403.6 |  405.6 |
 92| Y weights         |   143.8 |    370.7 |      392.1 |   402.3 |  405.6 |
 93| Phi weights       |   40.76 |    47.94 |         48 |      48 |     48 |
 94+-------------------+---------+----------+------------+---------+--------+
 95
 96There are 91 parameters to refine against 95432 reflections in 3 dimensions
 97Performing refinement of a single Experiment...
 98
 99Refinement steps:
100+--------+--------+----------+----------+------------+
101|   Step |   Nref |   RMSD_X |   RMSD_Y |   RMSD_Phi |
102|        |        |     (mm) |     (mm) |      (deg) |
103|--------+--------+----------+----------+------------|
104|      0 |  95432 | 0.04602  | 0.047837 |    0.10469 |
105|      1 |  95432 | 0.043154 | 0.040661 |    0.10341 |
106|      2 |  95432 | 0.041158 | 0.039695 |    0.1028  |
107|      3 |  95432 | 0.040613 | 0.039489 |    0.10246 |
108|      4 |  95432 | 0.040498 | 0.03948  |    0.10226 |
109|      5 |  95432 | 0.040475 | 0.039476 |    0.10215 |
110|      6 |  95432 | 0.040471 | 0.039475 |    0.10214 |
111|      7 |  95432 | 0.040469 | 0.039476 |    0.10213 |
112+--------+--------+----------+----------+------------+
113RMSD no longer decreasing
114
115RMSDs by experiment:
116+-------+--------+----------+----------+------------+
117|   Exp |   Nref |   RMSD_X |   RMSD_Y |     RMSD_Z |
118|    id |        |     (px) |     (px) |   (images) |
119|-------+--------+----------+----------+------------|
120|     0 |  95432 |  0.23529 |  0.22951 |    0.20427 |
121+-------+--------+----------+----------+------------+
122Updating predictions for indexed reflections
123
124Final refined crystal model:
125Crystal:
126    Unit cell: 53.1698(3), 61.2426(5), 69.2883(5), 90.0, 93.04558(17), 90.0
127    Space group: C 1 2 1
128    U matrix:  {{ 0.9560, -0.2863,  0.0639},
129                { 0.0114,  0.2539,  0.9672},
130                {-0.2931, -0.9239,  0.2460}}
131    B matrix:  {{ 0.0188,  0.0000,  0.0000},
132                {-0.0000,  0.0163,  0.0000},
133                { 0.0010, -0.0000,  0.0145}}
134    A = UB:    {{ 0.0180, -0.0047,  0.0009},
135                { 0.0012,  0.0041,  0.0140},
136                {-0.0053, -0.0151,  0.0036}}
137    A sampled at 721 scan points
138Saving refined experiments to refined.expt
139Saving reflections with updated predictions to refined.refl

This provides a good reduction in RMSDs, indicating a better fit, and writes the results out to refined.expt and refined.refl.

Two passes of refinement are actually done here - an initial pass where unit cell and crystal rotation is consistent over the length of the experiment, and a second pass where these are allowed to vary. This scan-varying refinement allows compensation for small missets in the rotation of the goniometer, and compensation for changes to the unit cell dimensions; typically due to radiation damage. By default, the refinement looks for smooth changes over intervals of 30°, to avoid fitting unphysical models to noise, though this interval can be configured.

We can use the HTML report, described shortly, to view the results of fitting to smoothly varying crystal cell parameters:

../../_images/scan_varying.png

In this tutorial, we see no overall increase in all three cell parameters. If significant cell volume increases had been observed that might be indicative of radiation damage. However we can’t yet conclude that there is no radiation damage from the lack of considerable change observed.

Integration

After the refinement is done the next step is integration, which is performed by the program dials.integrate. Mostly, the default parameters are fine for Pilatus data, which will perform XDS-like 3D profile fitting while using a generalized linear model in order to fit a Poisson-distributed background model. We will also increase the number of processors used to speed the job up.

dials.integrate refined.expt refined.refl nproc=4

Show/Hide Log

   1DIALS 3.dev.882-g9e9a7f555-release
   2The following parameters have been modified:
   3integration {
   4  mp {
   5    nproc = 4
   6  }
   7}
   8input {
   9  experiments = refined.expt
  10  reflections = refined.refl
  11}
  12
  13
  14================================================================================
  15
  16Experiments
  17
  18Models for experiment 0
  19
  20Beam:
  21    wavelength: 1.23985
  22    sample to source direction : {0.000831161,-0,1}
  23    divergence: 0
  24    sigma divergence: 0
  25    polarization normal: {0,1,0}
  26    polarization fraction: 0.999
  27    flux: 0
  28    transmission: 1
  29
  30Detector:
  31Panel:
  32  name: Panel
  33  type: SENSOR_PAD
  34  identifier: 
  35  pixel_size:{0.172,0.172}
  36  image_size: {2463,2527}
  37  trusted_range: {0,1.22424e+06}
  38  thickness: 0.32
  39  material: Si
  40  mu: 7.89652
  41  gain: 1
  42  pedestal: 0
  43  fast_axis: {0.999913,-0.00556579,-0.011931}
  44  slow_axis: {-0.00567871,-0.999939,-0.00945197}
  45  origin: {-217.505,210.385,-164.521}
  46  distance: 169.088
  47  pixel to millimeter strategy: ParallaxCorrectedPxMmStrategy
  48    mu: 7.89652
  49    t0: 0.32
  50
  51Goniometer:
  52    Rotation axis:   {1,0,0}
  53    Fixed rotation:  {0.965028,0.0598562,-0.255222,-0.128604,-0.74028,-0.659883,-0.228434,0.669628,-0.706694}
  54    Setting rotation:{1,0,0,0,1,0,0,0,1}
  55    Axis #0 (GON_PHI):  {1,0,0}
  56    Axis #1 (GON_KAPPA):  {0.914,0.279,-0.297}
  57    Axis #2 (GON_OMEGA):  {1,0,0}
  58    Angles: 102.6,37.9,0
  59    scan axis: #2 (GON_OMEGA)
  60
  61Scan:
  62    number of images:   720
  63    image range:   {1,720}
  64    oscillation:   {0,0.5}
  65    exposure time: 0.5
  66
  67Crystal:
  68    Unit cell: 53.1698(3), 61.2426(5), 69.2883(5), 90.0, 93.04558(17), 90.0
  69    Space group: C 1 2 1
  70    U matrix:  {{ 0.9560, -0.2863,  0.0639},
  71                { 0.0114,  0.2539,  0.9672},
  72                {-0.2931, -0.9239,  0.2460}}
  73    B matrix:  {{ 0.0188,  0.0000,  0.0000},
  74                { 0.0000,  0.0163,  0.0000},
  75                { 0.0010, -0.0000,  0.0145}}
  76    A = UB:    {{ 0.0180, -0.0047,  0.0009},
  77                { 0.0012,  0.0041,  0.0140},
  78                {-0.0053, -0.0151,  0.0036}}
  79    A sampled at 721 scan points
  80
  81================================================================================
  82
  83Initialising
  84Processing reference reflections
  85 read 107999 strong spots
  86 removing 735 unindexed reflections
  87 removing 11833 reflections marked as bad for refinement
  88 using 95431 indexed reflections
  89 found 12568 junk reflections
  90 masked neighbouring pixels in 4 shoeboxes
  91
  92================================================================================
  93
  94Predicting reflections
  95Prediction type: scan varying crystal prediction
  96Predicted 368590 reflections
  97Matching reference spots with predicted reflections
  98 95431 observed reflections input
  99 368590 reflections predicted
 100 95430 reflections matched
 101 95430 reflections accepted
 102
 103********************************************************************************
 104Warning: 1 reference spots were not matched to predictions
 105********************************************************************************
 106
 107Using 95430 / 95430 reflections for sigma calculation
 108Calculating E.S.D Beam Divergence.
 109Calculating E.S.D Reflecting Range (mosaicity).
 110 sigma b: 0.044181 degrees
 111 sigma m: 0.057789 degrees
 112================================================================================
 113
 114Processing reflections
 115
 116 Processing the following experiments:
 117
 118 Experiments: 1
 119 Beams:       1
 120 Detectors:   1
 121 Goniometers: 1
 122 Scans:       1
 123 Crystals:    1
 124 Imagesets:   1
 125
 126================================================================================
 127
 128Modelling reflection profiles
 129
 130 Split 13 reflections overlapping job boundaries
 131
 132Memory situation report:
 133  Available system memory (excluding swap)          :128.5 GB
 134  Available swap memory                             :  7.4 GB
 135  Available system memory (including swap)          :135.9 GB
 136  Maximum memory for processing (including swap)    :122.3 GB
 137  Maximum memory for processing (excluding swap)    :115.7 GB
 138  no memory ulimit set
 139  Memory required per process                       :  0.0 GB
 140
 141Processing reflections in the following blocks of images:
 142
 143 block_size: Auto 
 144
 145+-----+---------+--------------+------------+--------------+------------+-----------------+
 146|   # |   Group |   Frame From |   Frame To |   Angle From |   Angle To |   # Reflections |
 147|-----+---------+--------------+------------+--------------+------------+-----------------|
 148|   0 |       0 |            1 |        183 |            0 |       91.5 |           26302 |
 149|   1 |       0 |          181 |        363 |           90 |      181.5 |           22778 |
 150|   2 |       0 |          361 |        543 |          180 |      271.5 |           23887 |
 151|   3 |       0 |          541 |        720 |          270 |      360   |           22476 |
 152+-----+---------+--------------+------------+--------------+------------+-----------------+
 153
 154 Using multiprocessing with 4 parallel job(s)
 155
 156
 157 Frames: 1 -> 183
 158
 159 Number of reflections
 160  Partial:     91
 161  Full:        26211
 162  In ice ring: 0
 163  Total:       26302
 164
 165
 166 Frames: 181 -> 363
 167
 168 Number of reflections
 169  Partial:     7
 170  Full:        22771
 171  In ice ring: 0
 172  Total:       22778
 173
 174
 175 Frames: 361 -> 543
 176
 177 Number of reflections
 178  Partial:     10
 179  Full:        23877
 180  In ice ring: 0
 181  Total:       23887
 182
 183
 184 Frames: 541 -> 720
 185
 186 Number of reflections
 187  Partial:     75
 188  Full:        22401
 189  In ice ring: 0
 190  Total:       22476
 191
 192
 193 Summary of profile model
 194+------+-----------+-----------+----------+----------+----------+-----------------+
 195|   ID |   Profile | Created   |   X (px) |   Y (px) |   Z (im) |   # reflections |
 196|------+-----------+-----------+----------+----------+----------+-----------------|
 197|    0 |         0 | True      |    410.5 |   421.17 |        5 |            1689 |
 198|    0 |         1 | True      |   1231.5 |   421.17 |        5 |            2008 |
 199|    0 |         2 | True      |   2052.5 |   421.17 |        5 |            1807 |
 200|    0 |         3 | True      |    410.5 |  1263.5  |        5 |            2341 |
 201|    0 |         4 | True      |   1231.5 |  1263.5  |        5 |            2815 |
 202|    0 |         5 | True      |   2052.5 |  1263.5  |        5 |            2569 |
 203|    0 |         6 | True      |    410.5 |  2105.83 |        5 |            1756 |
 204|    0 |         7 | True      |   1231.5 |  2105.83 |        5 |            2168 |
 205|    0 |         8 | True      |   2052.5 |  2105.83 |        5 |            1965 |
 206|    0 |         9 | True      |    410.5 |   421.17 |       15 |            2560 |
 207|    0 |        10 | True      |   1231.5 |   421.17 |       15 |            3052 |
 208|    0 |        11 | True      |   2052.5 |   421.17 |       15 |            2733 |
 209|    0 |        12 | True      |    410.5 |  1263.5  |       15 |            3546 |
 210|    0 |        13 | True      |   1231.5 |  1263.5  |       15 |            4266 |
 211|    0 |        14 | True      |   2052.5 |  1263.5  |       15 |            3869 |
 212|    0 |        15 | True      |    410.5 |  2105.83 |       15 |            2654 |
 213|    0 |        16 | True      |   1231.5 |  2105.83 |       15 |            3274 |
 214|    0 |        17 | True      |   2052.5 |  2105.83 |       15 |            2953 |
 215|    0 |        18 | True      |    410.5 |   421.17 |       25 |            2634 |
 216|    0 |        19 | True      |   1231.5 |   421.17 |       25 |            3140 |
 217|    0 |        20 | True      |   2052.5 |   421.17 |       25 |            2788 |
 218|    0 |        21 | True      |    410.5 |  1263.5  |       25 |            3602 |
 219|    0 |        22 | True      |   1231.5 |  1263.5  |       25 |            4310 |
 220|    0 |        23 | True      |   2052.5 |  1263.5  |       25 |            3881 |
 221|    0 |        24 | True      |    410.5 |  2105.83 |       25 |            2613 |
 222|    0 |        25 | True      |   1231.5 |  2105.83 |       25 |            3202 |
 223|    0 |        26 | True      |   2052.5 |  2105.83 |       25 |            2874 |
 224|    0 |        27 | True      |    410.5 |   421.17 |       35 |            2691 |
 225|    0 |        28 | True      |   1231.5 |   421.17 |       35 |            3207 |
 226|    0 |        29 | True      |   2052.5 |   421.17 |       35 |            2843 |
 227|    0 |        30 | True      |    410.5 |  1263.5  |       35 |            3644 |
 228|    0 |        31 | True      |   1231.5 |  1263.5  |       35 |            4340 |
 229|    0 |        32 | True      |   2052.5 |  1263.5  |       35 |            3899 |
 230|    0 |        33 | True      |    410.5 |  2105.83 |       35 |            2562 |
 231|    0 |        34 | True      |   1231.5 |  2105.83 |       35 |            3128 |
 232|    0 |        35 | True      |   2052.5 |  2105.83 |       35 |            2807 |
 233|    0 |        36 | True      |    410.5 |   421.17 |       45 |            2751 |
 234|    0 |        37 | True      |   1231.5 |   421.17 |       45 |            3264 |
 235|    0 |        38 | True      |   2052.5 |   421.17 |       45 |            2894 |
 236|    0 |        39 | True      |    410.5 |  1263.5  |       45 |            3629 |
 237|    0 |        40 | True      |   1231.5 |  1263.5  |       45 |            4289 |
 238|    0 |        41 | True      |   2052.5 |  1263.5  |       45 |            3867 |
 239|    0 |        42 | True      |    410.5 |  2105.83 |       45 |            2445 |
 240|    0 |        43 | True      |   1231.5 |  2105.83 |       45 |            2966 |
 241|    0 |        44 | True      |   2052.5 |  2105.83 |       45 |            2685 |
 242|    0 |        45 | True      |    410.5 |   421.17 |       55 |            2818 |
 243|    0 |        46 | True      |   1231.5 |   421.17 |       55 |            3327 |
 244|    0 |        47 | True      |   2052.5 |   421.17 |       55 |            2945 |
 245|    0 |        48 | True      |    410.5 |  1263.5  |       55 |            3628 |
 246|    0 |        49 | True      |   1231.5 |  1263.5  |       55 |            4263 |
 247|    0 |        50 | True      |   2052.5 |  1263.5  |       55 |            3835 |
 248|    0 |        51 | True      |    410.5 |  2105.83 |       55 |            2378 |
 249|    0 |        52 | True      |   1231.5 |  2105.83 |       55 |            2865 |
 250|    0 |        53 | True      |   2052.5 |  2105.83 |       55 |            2594 |
 251|    0 |        54 | True      |    410.5 |   421.17 |       65 |            2875 |
 252|    0 |        55 | True      |   1231.5 |   421.17 |       65 |            3403 |
 253|    0 |        56 | True      |   2052.5 |   421.17 |       65 |            2987 |
 254|    0 |        57 | True      |    410.5 |  1263.5  |       65 |            3630 |
 255|    0 |        58 | True      |   1231.5 |  1263.5  |       65 |            4266 |
 256|    0 |        59 | True      |   2052.5 |  1263.5  |       65 |            3815 |
 257|    0 |        60 | True      |    410.5 |  2105.83 |       65 |            2302 |
 258|    0 |        61 | True      |   1231.5 |  2105.83 |       65 |            2763 |
 259|    0 |        62 | True      |   2052.5 |  2105.83 |       65 |            2500 |
 260|    0 |        63 | True      |    410.5 |   421.17 |       75 |            2984 |
 261|    0 |        64 | True      |   1231.5 |   421.17 |       75 |            3537 |
 262|    0 |        65 | True      |   2052.5 |   421.17 |       75 |            3075 |
 263|    0 |        66 | True      |    410.5 |  1263.5  |       75 |            3674 |
 264|    0 |        67 | True      |   1231.5 |  1263.5  |       75 |            4328 |
 265|    0 |        68 | True      |   2052.5 |  1263.5  |       75 |            3833 |
 266|    0 |        69 | True      |    410.5 |  2105.83 |       75 |            2244 |
 267|    0 |        70 | True      |   1231.5 |  2105.83 |       75 |            2703 |
 268|    0 |        71 | True      |   2052.5 |  2105.83 |       75 |            2429 |
 269|    0 |        72 | True      |    410.5 |   421.17 |       85 |            3028 |
 270|    0 |        73 | True      |   1231.5 |   421.17 |       85 |            3618 |
 271|    0 |        74 | True      |   2052.5 |   421.17 |       85 |            3137 |
 272|    0 |        75 | True      |    410.5 |  1263.5  |       85 |            3680 |
 273|    0 |        76 | True      |   1231.5 |  1263.5  |       85 |            4369 |
 274|    0 |        77 | True      |   2052.5 |  1263.5  |       85 |            3863 |
 275|    0 |        78 | True      |    410.5 |  2105.83 |       85 |            2171 |
 276|    0 |        79 | True      |   1231.5 |  2105.83 |       85 |            2648 |
 277|    0 |        80 | True      |   2052.5 |  2105.83 |       85 |            2403 |
 278|    0 |        81 | True      |    410.5 |   421.17 |       95 |            3143 |
 279|    0 |        82 | True      |   1231.5 |   421.17 |       95 |            3748 |
 280|    0 |        83 | True      |   2052.5 |   421.17 |       95 |            3230 |
 281|    0 |        84 | True      |    410.5 |  1263.5  |       95 |            3742 |
 282|    0 |        85 | True      |   1231.5 |  1263.5  |       95 |            4441 |
 283|    0 |        86 | True      |   2052.5 |  1263.5  |       95 |            3905 |
 284|    0 |        87 | True      |    410.5 |  2105.83 |       95 |            2159 |
 285|    0 |        88 | True      |   1231.5 |  2105.83 |       95 |            2640 |
 286|    0 |        89 | True      |   2052.5 |  2105.83 |       95 |            2395 |
 287|    0 |        90 | True      |    410.5 |   421.17 |      105 |            3174 |
 288|    0 |        91 | True      |   1231.5 |   421.17 |      105 |            3785 |
 289|    0 |        92 | True      |   2052.5 |   421.17 |      105 |            3280 |
 290|    0 |        93 | True      |    410.5 |  1263.5  |      105 |            3750 |
 291|    0 |        94 | True      |   1231.5 |  1263.5  |      105 |            4450 |
 292|    0 |        95 | True      |   2052.5 |  1263.5  |      105 |            3926 |
 293|    0 |        96 | True      |    410.5 |  2105.83 |      105 |            2130 |
 294|    0 |        97 | True      |   1231.5 |  2105.83 |      105 |            2602 |
 295|    0 |        98 | True      |   2052.5 |  2105.83 |      105 |            2378 |
 296|    0 |        99 | True      |    410.5 |   421.17 |      115 |            3277 |
 297|    0 |       100 | True      |   1231.5 |   421.17 |      115 |            3889 |
 298|    0 |       101 | True      |   2052.5 |   421.17 |      115 |            3348 |
 299|    0 |       102 | True      |    410.5 |  1263.5  |      115 |            3805 |
 300|    0 |       103 | True      |   1231.5 |  1263.5  |      115 |            4492 |
 301|    0 |       104 | True      |   2052.5 |  1263.5  |      115 |            3929 |
 302|    0 |       105 | True      |    410.5 |  2105.83 |      115 |            2150 |
 303|    0 |       106 | True      |   1231.5 |  2105.83 |      115 |            2605 |
 304|    0 |       107 | True      |   2052.5 |  2105.83 |      115 |            2354 |
 305|    0 |       108 | True      |    410.5 |   421.17 |      125 |            3234 |
 306|    0 |       109 | True      |   1231.5 |   421.17 |      125 |            3826 |
 307|    0 |       110 | True      |   2052.5 |   421.17 |      125 |            3262 |
 308|    0 |       111 | True      |    410.5 |  1263.5  |      125 |            3717 |
 309|    0 |       112 | True      |   1231.5 |  1263.5  |      125 |            4379 |
 310|    0 |       113 | True      |   2052.5 |  1263.5  |      125 |            3790 |
 311|    0 |       114 | True      |    410.5 |  2105.83 |      125 |            2134 |
 312|    0 |       115 | True      |   1231.5 |  2105.83 |      125 |            2575 |
 313|    0 |       116 | True      |   2052.5 |  2105.83 |      125 |            2308 |
 314|    0 |       117 | True      |    410.5 |   421.17 |      135 |            3210 |
 315|    0 |       118 | True      |   1231.5 |   421.17 |      135 |            3776 |
 316|    0 |       119 | True      |   2052.5 |   421.17 |      135 |            3194 |
 317|    0 |       120 | True      |    410.5 |  1263.5  |      135 |            3660 |
 318|    0 |       121 | True      |   1231.5 |  1263.5  |      135 |            4291 |
 319|    0 |       122 | True      |   2052.5 |  1263.5  |      135 |            3683 |
 320|    0 |       123 | True      |    410.5 |  2105.83 |      135 |            2143 |
 321|    0 |       124 | True      |   1231.5 |  2105.83 |      135 |            2573 |
 322|    0 |       125 | True      |   2052.5 |  2105.83 |      135 |            2282 |
 323|    0 |       126 | True      |    410.5 |   421.17 |      145 |            3112 |
 324|    0 |       127 | True      |   1231.5 |   421.17 |      145 |            3658 |
 325|    0 |       128 | True      |   2052.5 |   421.17 |      145 |            3104 |
 326|    0 |       129 | True      |    410.5 |  1263.5  |      145 |            3555 |
 327|    0 |       130 | True      |   1231.5 |  1263.5  |      145 |            4165 |
 328|    0 |       131 | True      |   2052.5 |  1263.5  |      145 |            3586 |
 329|    0 |       132 | True      |    410.5 |  2105.83 |      145 |            2149 |
 330|    0 |       133 | True      |   1231.5 |  2105.83 |      145 |            2574 |
 331|    0 |       134 | True      |   2052.5 |  2105.83 |      145 |            2288 |
 332|    0 |       135 | True      |    410.5 |   421.17 |      155 |            3047 |
 333|    0 |       136 | True      |   1231.5 |   421.17 |      155 |            3578 |
 334|    0 |       137 | True      |   2052.5 |   421.17 |      155 |            3061 |
 335|    0 |       138 | True      |    410.5 |  1263.5  |      155 |            3493 |
 336|    0 |       139 | True      |   1231.5 |  1263.5  |      155 |            4087 |
 337|    0 |       140 | True      |   2052.5 |  1263.5  |      155 |            3549 |
 338|    0 |       141 | True      |    410.5 |  2105.83 |      155 |            2149 |
 339|    0 |       142 | True      |   1231.5 |  2105.83 |      155 |            2583 |
 340|    0 |       143 | True      |   2052.5 |  2105.83 |      155 |            2302 |
 341|    0 |       144 | True      |    410.5 |   421.17 |      165 |            3024 |
 342|    0 |       145 | True      |   1231.5 |   421.17 |      165 |            3546 |
 343|    0 |       146 | True      |   2052.5 |   421.17 |      165 |            3019 |
 344|    0 |       147 | True      |    410.5 |  1263.5  |      165 |            3479 |
 345|    0 |       148 | True      |   1231.5 |  1263.5  |      165 |            4061 |
 346|    0 |       149 | True      |   2052.5 |  1263.5  |      165 |            3515 |
 347|    0 |       150 | True      |    410.5 |  2105.83 |      165 |            2193 |
 348|    0 |       151 | True      |   1231.5 |  2105.83 |      165 |            2632 |
 349|    0 |       152 | True      |   2052.5 |  2105.83 |      165 |            2332 |
 350|    0 |       153 | True      |    410.5 |   421.17 |      175 |            2950 |
 351|    0 |       154 | True      |   1231.5 |   421.17 |      175 |            3464 |
 352|    0 |       155 | True      |   2052.5 |   421.17 |      175 |            2938 |
 353|    0 |       156 | True      |    410.5 |  1263.5  |      175 |            3394 |
 354|    0 |       157 | True      |   1231.5 |  1263.5  |      175 |            3961 |
 355|    0 |       158 | True      |   2052.5 |  1263.5  |      175 |            3423 |
 356|    0 |       159 | True      |    410.5 |  2105.83 |      175 |            2188 |
 357|    0 |       160 | True      |   1231.5 |  2105.83 |      175 |            2626 |
 358|    0 |       161 | True      |   2052.5 |  2105.83 |      175 |            2319 |
 359|    0 |       162 | True      |    410.5 |   421.17 |      185 |            2904 |
 360|    0 |       163 | True      |   1231.5 |   421.17 |      185 |            3408 |
 361|    0 |       164 | True      |   2052.5 |   421.17 |      185 |            2894 |
 362|    0 |       165 | True      |    410.5 |  1263.5  |      185 |            3330 |
 363|    0 |       166 | True      |   1231.5 |  1263.5  |      185 |            3883 |
 364|    0 |       167 | True      |   2052.5 |  1263.5  |      185 |            3358 |
 365|    0 |       168 | True      |    410.5 |  2105.83 |      185 |            2215 |
 366|    0 |       169 | True      |   1231.5 |  2105.83 |      185 |            2647 |
 367|    0 |       170 | True      |   2052.5 |  2105.83 |      185 |            2333 |
 368|    0 |       171 | True      |    410.5 |   421.17 |      195 |            2796 |
 369|    0 |       172 | True      |   1231.5 |   421.17 |      195 |            3295 |
 370|    0 |       173 | True      |   2052.5 |   421.17 |      195 |            2816 |
 371|    0 |       174 | True      |    410.5 |  1263.5  |      195 |            3221 |
 372|    0 |       175 | True      |   1231.5 |  1263.5  |      195 |            3767 |
 373|    0 |       176 | True      |   2052.5 |  1263.5  |      195 |            3273 |
 374|    0 |       177 | True      |    410.5 |  2105.83 |      195 |            2234 |
 375|    0 |       178 | True      |   1231.5 |  2105.83 |      195 |            2667 |
 376|    0 |       179 | True      |   2052.5 |  2105.83 |      195 |            2352 |
 377|    0 |       180 | True      |    410.5 |   421.17 |      205 |            2705 |
 378|    0 |       181 | True      |   1231.5 |   421.17 |      205 |            3184 |
 379|    0 |       182 | True      |   2052.5 |   421.17 |      205 |            2719 |
 380|    0 |       183 | True      |    410.5 |  1263.5  |      205 |            3107 |
 381|    0 |       184 | True      |   1231.5 |  1263.5  |      205 |            3647 |
 382|    0 |       185 | True      |   2052.5 |  1263.5  |      205 |            3163 |
 383|    0 |       186 | True      |    410.5 |  2105.83 |      205 |            2213 |
 384|    0 |       187 | True      |   1231.5 |  2105.83 |      205 |            2660 |
 385|    0 |       188 | True      |   2052.5 |  2105.83 |      205 |            2329 |
 386|    0 |       189 | True      |    410.5 |   421.17 |      215 |            2632 |
 387|    0 |       190 | True      |   1231.5 |   421.17 |      215 |            3091 |
 388|    0 |       191 | True      |   2052.5 |   421.17 |      215 |            2631 |
 389|    0 |       192 | True      |    410.5 |  1263.5  |      215 |            3056 |
 390|    0 |       193 | True      |   1231.5 |  1263.5  |      215 |            3588 |
 391|    0 |       194 | True      |   2052.5 |  1263.5  |      215 |            3107 |
 392|    0 |       195 | True      |    410.5 |  2105.83 |      215 |            2230 |
 393|    0 |       196 | True      |   1231.5 |  2105.83 |      215 |            2670 |
 394|    0 |       197 | True      |   2052.5 |  2105.83 |      215 |            2329 |
 395|    0 |       198 | True      |    410.5 |   421.17 |      225 |            2530 |
 396|    0 |       199 | True      |   1231.5 |   421.17 |      225 |            2982 |
 397|    0 |       200 | True      |   2052.5 |   421.17 |      225 |            2525 |
 398|    0 |       201 | True      |    410.5 |  1263.5  |      225 |            2966 |
 399|    0 |       202 | True      |   1231.5 |  1263.5  |      225 |            3496 |
 400|    0 |       203 | True      |   2052.5 |  1263.5  |      225 |            3016 |
 401|    0 |       204 | True      |    410.5 |  2105.83 |      225 |            2198 |
 402|    0 |       205 | True      |   1231.5 |  2105.83 |      225 |            2637 |
 403|    0 |       206 | True      |   2052.5 |  2105.83 |      225 |            2296 |
 404|    0 |       207 | True      |    410.5 |   421.17 |      235 |            2567 |
 405|    0 |       208 | True      |   1231.5 |   421.17 |      235 |            3005 |
 406|    0 |       209 | True      |   2052.5 |   421.17 |      235 |            2543 |
 407|    0 |       210 | True      |    410.5 |  1263.5  |      235 |            3048 |
 408|    0 |       211 | True      |   1231.5 |  1263.5  |      235 |            3572 |
 409|    0 |       212 | True      |   2052.5 |  1263.5  |      235 |            3084 |
 410|    0 |       213 | True      |    410.5 |  2105.83 |      235 |            2282 |
 411|    0 |       214 | True      |   1231.5 |  2105.83 |      235 |            2716 |
 412|    0 |       215 | True      |   2052.5 |  2105.83 |      235 |            2367 |
 413|    0 |       216 | True      |    410.5 |   421.17 |      245 |            2548 |
 414|    0 |       217 | True      |   1231.5 |   421.17 |      245 |            2988 |
 415|    0 |       218 | True      |   2052.5 |   421.17 |      245 |            2524 |
 416|    0 |       219 | True      |    410.5 |  1263.5  |      245 |            3057 |
 417|    0 |       220 | True      |   1231.5 |  1263.5  |      245 |            3582 |
 418|    0 |       221 | True      |   2052.5 |  1263.5  |      245 |            3080 |
 419|    0 |       222 | True      |    410.5 |  2105.83 |      245 |            2306 |
 420|    0 |       223 | True      |   1231.5 |  2105.83 |      245 |            2744 |
 421|    0 |       224 | True      |   2052.5 |  2105.83 |      245 |            2380 |
 422|    0 |       225 | True      |    410.5 |   421.17 |      255 |            2620 |
 423|    0 |       226 | True      |   1231.5 |   421.17 |      255 |            3057 |
 424|    0 |       227 | True      |   2052.5 |   421.17 |      255 |            2591 |
 425|    0 |       228 | True      |    410.5 |  1263.5  |      255 |            3157 |
 426|    0 |       229 | True      |   1231.5 |  1263.5  |      255 |            3693 |
 427|    0 |       230 | True      |   2052.5 |  1263.5  |      255 |            3182 |
 428|    0 |       231 | True      |    410.5 |  2105.83 |      255 |            2374 |
 429|    0 |       232 | True      |   1231.5 |  2105.83 |      255 |            2834 |
 430|    0 |       233 | True      |   2052.5 |  2105.83 |      255 |            2452 |
 431|    0 |       234 | True      |    410.5 |   421.17 |      265 |            2616 |
 432|    0 |       235 | True      |   1231.5 |   421.17 |      265 |            3037 |
 433|    0 |       236 | True      |   2052.5 |   421.17 |      265 |            2562 |
 434|    0 |       237 | True      |    410.5 |  1263.5  |      265 |            3211 |
 435|    0 |       238 | True      |   1231.5 |  1263.5  |      265 |            3731 |
 436|    0 |       239 | True      |   2052.5 |  1263.5  |      265 |            3187 |
 437|    0 |       240 | True      |    410.5 |  2105.83 |      265 |            2443 |
 438|    0 |       241 | True      |   1231.5 |  2105.83 |      265 |            2895 |
 439|    0 |       242 | True      |   2052.5 |  2105.83 |      265 |            2463 |
 440|    0 |       243 | True      |    410.5 |   421.17 |      275 |            2619 |
 441|    0 |       244 | True      |   1231.5 |   421.17 |      275 |            3019 |
 442|    0 |       245 | True      |   2052.5 |   421.17 |      275 |            2548 |
 443|    0 |       246 | True      |    410.5 |  1263.5  |      275 |            3272 |
 444|    0 |       247 | True      |   1231.5 |  1263.5  |      275 |            3771 |
 445|    0 |       248 | True      |   2052.5 |  1263.5  |      275 |            3215 |
 446|    0 |       249 | True      |    410.5 |  2105.83 |      275 |            2498 |
 447|    0 |       250 | True      |   1231.5 |  2105.83 |      275 |            2946 |
 448|    0 |       251 | True      |   2052.5 |  2105.83 |      275 |            2482 |
 449|    0 |       252 | True      |    410.5 |   421.17 |      285 |            2560 |
 450|    0 |       253 | True      |   1231.5 |   421.17 |      285 |            2939 |
 451|    0 |       254 | True      |   2052.5 |   421.17 |      285 |            2481 |
 452|    0 |       255 | True      |    410.5 |  1263.5  |      285 |            3286 |
 453|    0 |       256 | True      |   1231.5 |  1263.5  |      285 |            3760 |
 454|    0 |       257 | True      |   2052.5 |  1263.5  |      285 |            3194 |
 455|    0 |       258 | True      |    410.5 |  2105.83 |      285 |            2554 |
 456|    0 |       259 | True      |   1231.5 |  2105.83 |      285 |            2981 |
 457|    0 |       260 | True      |   2052.5 |  2105.83 |      285 |            2491 |
 458|    0 |       261 | True      |    410.5 |   421.17 |      295 |            2500 |
 459|    0 |       262 | True      |   1231.5 |   421.17 |      295 |            2896 |
 460|    0 |       263 | True      |   2052.5 |   421.17 |      295 |            2464 |
 461|    0 |       264 | True      |    410.5 |  1263.5  |      295 |            3276 |
 462|    0 |       265 | True      |   1231.5 |  1263.5  |      295 |            3777 |
 463|    0 |       266 | True      |   2052.5 |  1263.5  |      295 |            3226 |
 464|    0 |       267 | True      |    410.5 |  2105.83 |      295 |            2564 |
 465|    0 |       268 | True      |   1231.5 |  2105.83 |      295 |            3014 |
 466|    0 |       269 | True      |   2052.5 |  2105.83 |      295 |            2533 |
 467|    0 |       270 | True      |    410.5 |   421.17 |      305 |            2467 |
 468|    0 |       271 | True      |   1231.5 |   421.17 |      305 |            2871 |
 469|    0 |       272 | True      |   2052.5 |   421.17 |      305 |            2456 |
 470|    0 |       273 | True      |    410.5 |  1263.5  |      305 |            3298 |
 471|    0 |       274 | True      |   1231.5 |  1263.5  |      305 |            3817 |
 472|    0 |       275 | True      |   2052.5 |  1263.5  |      305 |            3265 |
 473|    0 |       276 | True      |    410.5 |  2105.83 |      305 |            2621 |
 474|    0 |       277 | True      |   1231.5 |  2105.83 |      305 |            3088 |
 475|    0 |       278 | True      |   2052.5 |  2105.83 |      305 |            2605 |
 476|    0 |       279 | True      |    410.5 |   421.17 |      315 |            2452 |
 477|    0 |       280 | True      |   1231.5 |   421.17 |      315 |            2869 |
 478|    0 |       281 | True      |   2052.5 |   421.17 |      315 |            2457 |
 479|    0 |       282 | True      |    410.5 |  1263.5  |      315 |            3327 |
 480|    0 |       283 | True      |   1231.5 |  1263.5  |      315 |            3863 |
 481|    0 |       284 | True      |   2052.5 |  1263.5  |      315 |            3295 |
 482|    0 |       285 | True      |    410.5 |  2105.83 |      315 |            2662 |
 483|    0 |       286 | True      |   1231.5 |  2105.83 |      315 |            3135 |
 484|    0 |       287 | True      |   2052.5 |  2105.83 |      315 |            2631 |
 485|    0 |       288 | True      |    410.5 |   421.17 |      325 |            2408 |
 486|    0 |       289 | True      |   1231.5 |   421.17 |      325 |            2825 |
 487|    0 |       290 | True      |   2052.5 |   421.17 |      325 |            2436 |
 488|    0 |       291 | True      |    410.5 |  1263.5  |      325 |            3327 |
 489|    0 |       292 | True      |   1231.5 |  1263.5  |      325 |            3863 |
 490|    0 |       293 | True      |   2052.5 |  1263.5  |      325 |            3302 |
 491|    0 |       294 | True      |    410.5 |  2105.83 |      325 |            2680 |
 492|    0 |       295 | True      |   1231.5 |  2105.83 |      325 |            3148 |
 493|    0 |       296 | True      |   2052.5 |  2105.83 |      325 |            2642 |
 494|    0 |       297 | True      |    410.5 |   421.17 |      335 |            2358 |
 495|    0 |       298 | True      |   1231.5 |   421.17 |      335 |            2791 |
 496|    0 |       299 | True      |   2052.5 |   421.17 |      335 |            2420 |
 497|    0 |       300 | True      |    410.5 |  1263.5  |      335 |            3317 |
 498|    0 |       301 | True      |   1231.5 |  1263.5  |      335 |            3870 |
 499|    0 |       302 | True      |   2052.5 |  1263.5  |      335 |            3311 |
 500|    0 |       303 | True      |    410.5 |  2105.83 |      335 |            2676 |
 501|    0 |       304 | True      |   1231.5 |  2105.83 |      335 |            3148 |
 502|    0 |       305 | True      |   2052.5 |  2105.83 |      335 |            2633 |
 503|    0 |       306 | True      |    410.5 |   421.17 |      345 |            2357 |
 504|    0 |       307 | True      |   1231.5 |   421.17 |      345 |            2815 |
 505|    0 |       308 | True      |   2052.5 |   421.17 |      345 |            2461 |
 506|    0 |       309 | True      |    410.5 |  1263.5  |      345 |            3347 |
 507|    0 |       310 | True      |   1231.5 |  1263.5  |      345 |            3927 |
 508|    0 |       311 | True      |   2052.5 |  1263.5  |      345 |            3407 |
 509|    0 |       312 | True      |    410.5 |  2105.83 |      345 |            2697 |
 510|    0 |       313 | True      |   1231.5 |  2105.83 |      345 |            3188 |
 511|    0 |       314 | True      |   2052.5 |  2105.83 |      345 |            2708 |
 512|    0 |       315 | True      |    410.5 |   421.17 |      355 |            2403 |
 513|    0 |       316 | True      |   1231.5 |   421.17 |      355 |            2879 |
 514|    0 |       317 | True      |   2052.5 |   421.17 |      355 |            2546 |
 515|    0 |       318 | True      |    410.5 |  1263.5  |      355 |            3428 |
 516|    0 |       319 | True      |   1231.5 |  1263.5  |      355 |            4021 |
 517|    0 |       320 | True      |   2052.5 |  1263.5  |      355 |            3532 |
 518|    0 |       321 | True      |    410.5 |  2105.83 |      355 |            2722 |
 519|    0 |       322 | True      |   1231.5 |  2105.83 |      355 |            3218 |
 520|    0 |       323 | True      |   2052.5 |  2105.83 |      355 |            2766 |
 521|    0 |       324 | True      |    410.5 |   421.17 |      365 |            2434 |
 522|    0 |       325 | True      |   1231.5 |   421.17 |      365 |            2934 |
 523|    0 |       326 | True      |   2052.5 |   421.17 |      365 |            2618 |
 524|    0 |       327 | True      |    410.5 |  1263.5  |      365 |            3439 |
 525|    0 |       328 | True      |   1231.5 |  1263.5  |      365 |            4052 |
 526|    0 |       329 | True      |   2052.5 |  1263.5  |      365 |            3601 |
 527|    0 |       330 | True      |    410.5 |  2105.83 |      365 |            2681 |
 528|    0 |       331 | True      |   1231.5 |  2105.83 |      365 |            3182 |
 529|    0 |       332 | True      |   2052.5 |  2105.83 |      365 |            2766 |
 530|    0 |       333 | True      |    410.5 |   421.17 |      375 |            2460 |
 531|    0 |       334 | True      |   1231.5 |   421.17 |      375 |            2961 |
 532|    0 |       335 | True      |   2052.5 |   421.17 |      375 |            2657 |
 533|    0 |       336 | True      |    410.5 |  1263.5  |      375 |            3465 |
 534|    0 |       337 | True      |   1231.5 |  1263.5  |      375 |            4071 |
 535|    0 |       338 | True      |   2052.5 |  1263.5  |      375 |            3620 |
 536|    0 |       339 | True      |    410.5 |  2105.83 |      375 |            2650 |
 537|    0 |       340 | True      |   1231.5 |  2105.83 |      375 |            3132 |
 538|    0 |       341 | True      |   2052.5 |  2105.83 |      375 |            2723 |
 539|    0 |       342 | True      |    410.5 |   421.17 |      385 |            2472 |
 540|    0 |       343 | True      |   1231.5 |   421.17 |      385 |            2988 |
 541|    0 |       344 | True      |   2052.5 |   421.17 |      385 |            2688 |
 542|    0 |       345 | True      |    410.5 |  1263.5  |      385 |            3435 |
 543|    0 |       346 | True      |   1231.5 |  1263.5  |      385 |            4047 |
 544|    0 |       347 | True      |   2052.5 |  1263.5  |      385 |            3609 |
 545|    0 |       348 | True      |    410.5 |  2105.83 |      385 |            2558 |
 546|    0 |       349 | True      |   1231.5 |  2105.83 |      385 |            3033 |
 547|    0 |       350 | True      |   2052.5 |  2105.83 |      385 |            2646 |
 548|    0 |       351 | True      |    410.5 |   421.17 |      395 |            2519 |
 549|    0 |       352 | True      |   1231.5 |   421.17 |      395 |            3053 |
 550|    0 |       353 | True      |   2052.5 |   421.17 |      395 |            2744 |
 551|    0 |       354 | True      |    410.5 |  1263.5  |      395 |            3477 |
 552|    0 |       355 | True      |   1231.5 |  1263.5  |      395 |            4101 |
 553|    0 |       356 | True      |   2052.5 |  1263.5  |      395 |            3658 |
 554|    0 |       357 | True      |    410.5 |  2105.83 |      395 |            2529 |
 555|    0 |       358 | True      |   1231.5 |  2105.83 |      395 |            3000 |
 556|    0 |       359 | True      |   2052.5 |  2105.83 |      395 |            2622 |
 557|    0 |       360 | True      |    410.5 |   421.17 |      405 |            2552 |
 558|    0 |       361 | True      |   1231.5 |   421.17 |      405 |            3103 |
 559|    0 |       362 | True      |   2052.5 |   421.17 |      405 |            2802 |
 560|    0 |       363 | True      |    410.5 |  1263.5  |      405 |            3446 |
 561|    0 |       364 | True      |   1231.5 |  1263.5  |      405 |            4079 |
 562|    0 |       365 | True      |   2052.5 |  1263.5  |      405 |            3669 |
 563|    0 |       366 | True      |    410.5 |  2105.83 |      405 |            2420 |
 564|    0 |       367 | True      |   1231.5 |  2105.83 |      405 |            2883 |
 565|    0 |       368 | True      |   2052.5 |  2105.83 |      405 |            2540 |
 566|    0 |       369 | True      |    410.5 |   421.17 |      415 |            2593 |
 567|    0 |       370 | True      |   1231.5 |   421.17 |      415 |            3177 |
 568|    0 |       371 | True      |   2052.5 |   421.17 |      415 |            2881 |
 569|    0 |       372 | True      |    410.5 |  1263.5  |      415 |            3431 |
 570|    0 |       373 | True      |   1231.5 |  1263.5  |      415 |            4094 |
 571|    0 |       374 | True      |   2052.5 |  1263.5  |      415 |            3707 |
 572|    0 |       375 | True      |    410.5 |  2105.83 |      415 |            2356 |
 573|    0 |       376 | True      |   1231.5 |  2105.83 |      415 |            2812 |
 574|    0 |       377 | True      |   2052.5 |  2105.83 |      415 |            2507 |
 575|    0 |       378 | True      |    410.5 |   421.17 |      425 |            2638 |
 576|    0 |       379 | True      |   1231.5 |   421.17 |      425 |            3241 |
 577|    0 |       380 | True      |   2052.5 |   421.17 |      425 |            2949 |
 578|    0 |       381 | True      |    410.5 |  1263.5  |      425 |            3402 |
 579|    0 |       382 | True      |   1231.5 |  1263.5  |      425 |            4076 |
 580|    0 |       383 | True      |   2052.5 |  1263.5  |      425 |            3714 |
 581|    0 |       384 | True      |    410.5 |  2105.83 |      425 |            2269 |
 582|    0 |       385 | True      |   1231.5 |  2105.83 |      425 |            2703 |
 583|    0 |       386 | True      |   2052.5 |  2105.83 |      425 |            2439 |
 584|    0 |       387 | True      |    410.5 |   421.17 |      435 |            2673 |
 585|    0 |       388 | True      |   1231.5 |   421.17 |      435 |            3309 |
 586|    0 |       389 | True      |   2052.5 |   421.17 |      435 |            3013 |
 587|    0 |       390 | True      |    410.5 |  1263.5  |      435 |            3364 |
 588|    0 |       391 | True      |   1231.5 |  1263.5  |      435 |            4060 |
 589|    0 |       392 | True      |   2052.5 |  1263.5  |      435 |            3701 |
 590|    0 |       393 | True      |    410.5 |  2105.83 |      435 |            2191 |
 591|    0 |       394 | True      |   1231.5 |  2105.83 |      435 |            2606 |
 592|    0 |       395 | True      |   2052.5 |  2105.83 |      435 |            2355 |
 593|    0 |       396 | True      |    410.5 |   421.17 |      445 |            2710 |
 594|    0 |       397 | True      |   1231.5 |   421.17 |      445 |            3361 |
 595|    0 |       398 | True      |   2052.5 |   421.17 |      445 |            3042 |
 596|    0 |       399 | True      |    410.5 |  1263.5  |      445 |            3323 |
 597|    0 |       400 | True      |   1231.5 |  1263.5  |      445 |            4018 |
 598|    0 |       401 | True      |   2052.5 |  1263.5  |      445 |            3646 |
 599|    0 |       402 | True      |    410.5 |  2105.83 |      445 |            2111 |
 600|    0 |       403 | True      |   1231.5 |  2105.83 |      445 |            2504 |
 601|    0 |       404 | True      |   2052.5 |  2105.83 |      445 |            2250 |
 602|    0 |       405 | True      |    410.5 |   421.17 |      455 |            2803 |
 603|    0 |       406 | True      |   1231.5 |   421.17 |      455 |            3480 |
 604|    0 |       407 | True      |   2052.5 |   421.17 |      455 |            3152 |
 605|    0 |       408 | True      |    410.5 |  1263.5  |      455 |            3359 |
 606|    0 |       409 | True      |   1231.5 |  1263.5  |      455 |            4073 |
 607|    0 |       410 | True      |   2052.5 |  1263.5  |      455 |            3701 |
 608|    0 |       411 | True      |    410.5 |  2105.83 |      455 |            2085 |
 609|    0 |       412 | True      |   1231.5 |  2105.83 |      455 |            2468 |
 610|    0 |       413 | True      |   2052.5 |  2105.83 |      455 |            2223 |
 611|    0 |       414 | True      |    410.5 |   421.17 |      465 |            2874 |
 612|    0 |       415 | True      |   1231.5 |   421.17 |      465 |            3551 |
 613|    0 |       416 | True      |   2052.5 |   421.17 |      465 |            3204 |
 614|    0 |       417 | True      |    410.5 |  1263.5  |      465 |            3389 |
 615|    0 |       418 | True      |   1231.5 |  1263.5  |      465 |            4100 |
 616|    0 |       419 | True      |   2052.5 |  1263.5  |      465 |            3711 |
 617|    0 |       420 | True      |    410.5 |  2105.83 |      465 |            2049 |
 618|    0 |       421 | True      |   1231.5 |  2105.83 |      465 |            2430 |
 619|    0 |       422 | True      |   2052.5 |  2105.83 |      465 |            2186 |
 620|    0 |       423 | True      |    410.5 |   421.17 |      475 |            2890 |
 621|    0 |       424 | True      |   1231.5 |   421.17 |      475 |            3580 |
 622|    0 |       425 | True      |   2052.5 |   421.17 |      475 |            3232 |
 623|    0 |       426 | True      |    410.5 |  1263.5  |      475 |            3343 |
 624|    0 |       427 | True      |   1231.5 |  1263.5  |      475 |            4063 |
 625|    0 |       428 | True      |   2052.5 |  1263.5  |      475 |            3678 |
 626|    0 |       429 | True      |    410.5 |  2105.83 |      475 |            1999 |
 627|    0 |       430 | True      |   1231.5 |  2105.83 |      475 |            2381 |
 628|    0 |       431 | True      |   2052.5 |  2105.83 |      475 |            2147 |
 629|    0 |       432 | True      |    410.5 |   421.17 |      485 |            2828 |
 630|    0 |       433 | True      |   1231.5 |   421.17 |      485 |            3512 |
 631|    0 |       434 | True      |   2052.5 |   421.17 |      485 |            3164 |
 632|    0 |       435 | True      |    410.5 |  1263.5  |      485 |            3220 |
 633|    0 |       436 | True      |   1231.5 |  1263.5  |      485 |            3923 |
 634|    0 |       437 | True      |   2052.5 |  1263.5  |      485 |            3539 |
 635|    0 |       438 | True      |    410.5 |  2105.83 |      485 |            1940 |
 636|    0 |       439 | True      |   1231.5 |  2105.83 |      485 |            2311 |
 637|    0 |       440 | True      |   2052.5 |  2105.83 |      485 |            2077 |
 638|    0 |       441 | True      |    410.5 |   421.17 |      495 |            2759 |
 639|    0 |       442 | True      |   1231.5 |   421.17 |      495 |            3450 |
 640|    0 |       443 | True      |   2052.5 |   421.17 |      495 |            3109 |
 641|    0 |       444 | True      |    410.5 |  1263.5  |      495 |            3107 |
 642|    0 |       445 | True      |   1231.5 |  1263.5  |      495 |            3819 |
 643|    0 |       446 | True      |   2052.5 |  1263.5  |      495 |            3449 |
 644|    0 |       447 | True      |    410.5 |  2105.83 |      495 |            1900 |
 645|    0 |       448 | True      |   1231.5 |  2105.83 |      495 |            2278 |
 646|    0 |       449 | True      |   2052.5 |  2105.83 |      495 |            2049 |
 647|    0 |       450 | True      |    410.5 |   421.17 |      505 |            2766 |
 648|    0 |       451 | True      |   1231.5 |   421.17 |      505 |            3435 |
 649|    0 |       452 | True      |   2052.5 |   421.17 |      505 |            3100 |
 650|    0 |       453 | True      |    410.5 |  1263.5  |      505 |            3100 |
 651|    0 |       454 | True      |   1231.5 |  1263.5  |      505 |            3790 |
 652|    0 |       455 | True      |   2052.5 |  1263.5  |      505 |            3430 |
 653|    0 |       456 | True      |    410.5 |  2105.83 |      505 |            1932 |
 654|    0 |       457 | True      |   1231.5 |  2105.83 |      505 |            2308 |
 655|    0 |       458 | True      |   2052.5 |  2105.83 |      505 |            2069 |
 656|    0 |       459 | True      |    410.5 |   421.17 |      515 |            2701 |
 657|    0 |       460 | True      |   1231.5 |   421.17 |      515 |            3345 |
 658|    0 |       461 | True      |   2052.5 |   421.17 |      515 |            3023 |
 659|    0 |       462 | True      |    410.5 |  1263.5  |      515 |            3021 |
 660|    0 |       463 | True      |   1231.5 |  1263.5  |      515 |            3692 |
 661|    0 |       464 | True      |   2052.5 |  1263.5  |      515 |            3346 |
 662|    0 |       465 | True      |    410.5 |  2105.83 |      515 |            1914 |
 663|    0 |       466 | True      |   1231.5 |  2105.83 |      515 |            2301 |
 664|    0 |       467 | True      |   2052.5 |  2105.83 |      515 |            2053 |
 665|    0 |       468 | True      |    410.5 |   421.17 |      525 |            2683 |
 666|    0 |       469 | True      |   1231.5 |   421.17 |      525 |            3321 |
 667|    0 |       470 | True      |   2052.5 |   421.17 |      525 |            3011 |
 668|    0 |       471 | True      |    410.5 |  1263.5  |      525 |            2973 |
 669|    0 |       472 | True      |   1231.5 |  1263.5  |      525 |            3635 |
 670|    0 |       473 | True      |   2052.5 |  1263.5  |      525 |            3304 |
 671|    0 |       474 | True      |    410.5 |  2105.83 |      525 |            1897 |
 672|    0 |       475 | True      |   1231.5 |  2105.83 |      525 |            2288 |
 673|    0 |       476 | True      |   2052.5 |  2105.83 |      525 |            2039 |
 674|    0 |       477 | True      |    410.5 |   421.17 |      535 |            2598 |
 675|    0 |       478 | True      |   1231.5 |   421.17 |      535 |            3253 |
 676|    0 |       479 | True      |   2052.5 |   421.17 |      535 |            2952 |
 677|    0 |       480 | True      |    410.5 |  1263.5  |      535 |            2888 |
 678|    0 |       481 | True      |   1231.5 |  1263.5  |      535 |            3564 |
 679|    0 |       482 | True      |   2052.5 |  1263.5  |      535 |            3239 |
 680|    0 |       483 | True      |    410.5 |  2105.83 |      535 |            1890 |
 681|    0 |       484 | True      |   1231.5 |  2105.83 |      535 |            2295 |
 682|    0 |       485 | True      |   2052.5 |  2105.83 |      535 |            2044 |
 683|    0 |       486 | True      |    410.5 |   421.17 |      545 |            2590 |
 684|    0 |       487 | True      |   1231.5 |   421.17 |      545 |            3265 |
 685|    0 |       488 | True      |   2052.5 |   421.17 |      545 |            2972 |
 686|    0 |       489 | True      |    410.5 |  1263.5  |      545 |            2859 |
 687|    0 |       490 | True      |   1231.5 |  1263.5  |      545 |            3554 |
 688|    0 |       491 | True      |   2052.5 |  1263.5  |      545 |            3240 |
 689|    0 |       492 | True      |    410.5 |  2105.83 |      545 |            1887 |
 690|    0 |       493 | True      |   1231.5 |  2105.83 |      545 |            2306 |
 691|    0 |       494 | True      |   2052.5 |  2105.83 |      545 |            2066 |
 692|    0 |       495 | True      |    410.5 |   421.17 |      555 |            2529 |
 693|    0 |       496 | True      |   1231.5 |   421.17 |      555 |            3191 |
 694|    0 |       497 | True      |   2052.5 |   421.17 |      555 |            2907 |
 695|    0 |       498 | True      |    410.5 |  1263.5  |      555 |            2815 |
 696|    0 |       499 | True      |   1231.5 |  1263.5  |      555 |            3502 |
 697|    0 |       500 | True      |   2052.5 |  1263.5  |      555 |            3191 |
 698|    0 |       501 | True      |    410.5 |  2105.83 |      555 |            1934 |
 699|    0 |       502 | True      |   1231.5 |  2105.83 |      555 |            2371 |
 700|    0 |       503 | True      |   2052.5 |  2105.83 |      555 |            2127 |
 701|    0 |       504 | True      |    410.5 |   421.17 |      565 |            2459 |
 702|    0 |       505 | True      |   1231.5 |   421.17 |      565 |            3101 |
 703|    0 |       506 | True      |   2052.5 |   421.17 |      565 |            2819 |
 704|    0 |       507 | True      |    410.5 |  1263.5  |      565 |            2744 |
 705|    0 |       508 | True      |   1231.5 |  1263.5  |      565 |            3420 |
 706|    0 |       509 | True      |   2052.5 |  1263.5  |      565 |            3103 |
 707|    0 |       510 | True      |    410.5 |  2105.83 |      565 |            1920 |
 708|    0 |       511 | True      |   1231.5 |  2105.83 |      565 |            2374 |
 709|    0 |       512 | True      |   2052.5 |  2105.83 |      565 |            2115 |
 710|    0 |       513 | True      |    410.5 |   421.17 |      575 |            2434 |
 711|    0 |       514 | True      |   1231.5 |   421.17 |      575 |            3072 |
 712|    0 |       515 | True      |   2052.5 |   421.17 |      575 |            2793 |
 713|    0 |       516 | True      |    410.5 |  1263.5  |      575 |            2782 |
 714|    0 |       517 | True      |   1231.5 |  1263.5  |      575 |            3467 |
 715|    0 |       518 | True      |   2052.5 |  1263.5  |      575 |            3142 |
 716|    0 |       519 | True      |    410.5 |  2105.83 |      575 |            1986 |
 717|    0 |       520 | True      |   1231.5 |  2105.83 |      575 |            2479 |
 718|    0 |       521 | True      |   2052.5 |  2105.83 |      575 |            2211 |
 719|    0 |       522 | True      |    410.5 |   421.17 |      585 |            2395 |
 720|    0 |       523 | True      |   1231.5 |   421.17 |      585 |            3035 |
 721|    0 |       524 | True      |   2052.5 |   421.17 |      585 |            2758 |
 722|    0 |       525 | True      |    410.5 |  1263.5  |      585 |            2795 |
 723|    0 |       526 | True      |   1231.5 |  1263.5  |      585 |            3490 |
 724|    0 |       527 | True      |   2052.5 |  1263.5  |      585 |            3171 |
 725|    0 |       528 | True      |    410.5 |  2105.83 |      585 |            2020 |
 726|    0 |       529 | True      |   1231.5 |  2105.83 |      585 |            2533 |
 727|    0 |       530 | True      |   2052.5 |  2105.83 |      585 |            2269 |
 728|    0 |       531 | True      |    410.5 |   421.17 |      595 |            2435 |
 729|    0 |       532 | True      |   1231.5 |   421.17 |      595 |            3079 |
 730|    0 |       533 | True      |   2052.5 |   421.17 |      595 |            2817 |
 731|    0 |       534 | True      |    410.5 |  1263.5  |      595 |            2905 |
 732|    0 |       535 | True      |   1231.5 |  1263.5  |      595 |            3622 |
 733|    0 |       536 | True      |   2052.5 |  1263.5  |      595 |            3317 |
 734|    0 |       537 | True      |    410.5 |  2105.83 |      595 |            2123 |
 735|    0 |       538 | True      |   1231.5 |  2105.83 |      595 |            2664 |
 736|    0 |       539 | True      |   2052.5 |  2105.83 |      595 |            2412 |
 737|    0 |       540 | True      |    410.5 |   421.17 |      605 |            2426 |
 738|    0 |       541 | True      |   1231.5 |   421.17 |      605 |            3063 |
 739|    0 |       542 | True      |   2052.5 |   421.17 |      605 |            2795 |
 740|    0 |       543 | True      |    410.5 |  1263.5  |      605 |            2940 |
 741|    0 |       544 | True      |   1231.5 |  1263.5  |      605 |            3662 |
 742|    0 |       545 | True      |   2052.5 |  1263.5  |      605 |            3349 |
 743|    0 |       546 | True      |    410.5 |  2105.83 |      605 |            2185 |
 744|    0 |       547 | True      |   1231.5 |  2105.83 |      605 |            2730 |
 745|    0 |       548 | True      |   2052.5 |  2105.83 |      605 |            2462 |
 746|    0 |       549 | True      |    410.5 |   421.17 |      615 |            2479 |
 747|    0 |       550 | True      |   1231.5 |   421.17 |      615 |            3097 |
 748|    0 |       551 | True      |   2052.5 |   421.17 |      615 |            2800 |
 749|    0 |       552 | True      |    410.5 |  1263.5  |      615 |            3014 |
 750|    0 |       553 | True      |   1231.5 |  1263.5  |      615 |            3732 |
 751|    0 |       554 | True      |   2052.5 |  1263.5  |      615 |            3383 |
 752|    0 |       555 | True      |    410.5 |  2105.83 |      615 |            2260 |
 753|    0 |       556 | True      |   1231.5 |  2105.83 |      615 |            2811 |
 754|    0 |       557 | True      |   2052.5 |  2105.83 |      615 |            2516 |
 755|    0 |       558 | True      |    410.5 |   421.17 |      625 |            2427 |
 756|    0 |       559 | True      |   1231.5 |   421.17 |      625 |            3012 |
 757|    0 |       560 | True      |   2052.5 |   421.17 |      625 |            2700 |
 758|    0 |       561 | True      |    410.5 |  1263.5  |      625 |            2962 |
 759|    0 |       562 | True      |   1231.5 |  1263.5  |      625 |            3655 |
 760|    0 |       563 | True      |   2052.5 |  1263.5  |      625 |            3298 |
 761|    0 |       564 | True      |    410.5 |  2105.83 |      625 |            2263 |
 762|    0 |       565 | True      |   1231.5 |  2105.83 |      625 |            2818 |
 763|    0 |       566 | True      |   2052.5 |  2105.83 |      625 |            2517 |
 764|    0 |       567 | True      |    410.5 |   421.17 |      635 |            2349 |
 765|    0 |       568 | True      |   1231.5 |   421.17 |      635 |            2883 |
 766|    0 |       569 | True      |   2052.5 |   421.17 |      635 |            2577 |
 767|    0 |       570 | True      |    410.5 |  1263.5  |      635 |            2875 |
 768|    0 |       571 | True      |   1231.5 |  1263.5  |      635 |            3526 |
 769|    0 |       572 | True      |   2052.5 |  1263.5  |      635 |            3180 |
 770|    0 |       573 | True      |    410.5 |  2105.83 |      635 |            2243 |
 771|    0 |       574 | True      |   1231.5 |  2105.83 |      635 |            2790 |
 772|    0 |       575 | True      |   2052.5 |  2105.83 |      635 |            2492 |
 773|    0 |       576 | True      |    410.5 |   421.17 |      645 |            2282 |
 774|    0 |       577 | True      |   1231.5 |   421.17 |      645 |            2801 |
 775|    0 |       578 | True      |   2052.5 |   421.17 |      645 |            2503 |
 776|    0 |       579 | True      |    410.5 |  1263.5  |      645 |            2882 |
 777|    0 |       580 | True      |   1231.5 |  1263.5  |      645 |            3539 |
 778|    0 |       581 | True      |   2052.5 |  1263.5  |      645 |            3192 |
 779|    0 |       582 | True      |    410.5 |  2105.83 |      645 |            2315 |
 780|    0 |       583 | True      |   1231.5 |  2105.83 |      645 |            2882 |
 781|    0 |       584 | True      |   2052.5 |  2105.83 |      645 |            2571 |
 782|    0 |       585 | True      |    410.5 |   421.17 |      655 |            2302 |
 783|    0 |       586 | True      |   1231.5 |   421.17 |      655 |            2827 |
 784|    0 |       587 | True      |   2052.5 |   421.17 |      655 |            2508 |
 785|    0 |       588 | True      |    410.5 |  1263.5  |      655 |            2979 |
 786|    0 |       589 | True      |   1231.5 |  1263.5  |      655 |            3676 |
 787|    0 |       590 | True      |   2052.5 |  1263.5  |      655 |            3296 |
 788|    0 |       591 | True      |    410.5 |  2105.83 |      655 |            2411 |
 789|    0 |       592 | True      |   1231.5 |  2105.83 |      655 |            3018 |
 790|    0 |       593 | True      |   2052.5 |  2105.83 |      655 |            2671 |
 791|    0 |       594 | True      |    410.5 |   421.17 |      665 |            2347 |
 792|    0 |       595 | True      |   1231.5 |   421.17 |      665 |            2882 |
 793|    0 |       596 | True      |   2052.5 |   421.17 |      665 |            2551 |
 794|    0 |       597 | True      |    410.5 |  1263.5  |      665 |            3109 |
 795|    0 |       598 | True      |   1231.5 |  1263.5  |      665 |            3837 |
 796|    0 |       599 | True      |   2052.5 |  1263.5  |      665 |            3431 |
 797|    0 |       600 | True      |    410.5 |  2105.83 |      665 |            2551 |
 798|    0 |       601 | True      |   1231.5 |  2105.83 |      665 |            3180 |
 799|    0 |       602 | True      |   2052.5 |  2105.83 |      665 |            2807 |
 800|    0 |       603 | True      |    410.5 |   421.17 |      675 |            2344 |
 801|    0 |       604 | True      |   1231.5 |   421.17 |      675 |            2884 |
 802|    0 |       605 | True      |   2052.5 |   421.17 |      675 |            2559 |
 803|    0 |       606 | True      |    410.5 |  1263.5  |      675 |            3123 |
 804|    0 |       607 | True      |   1231.5 |  1263.5  |      675 |            3868 |
 805|    0 |       608 | True      |   2052.5 |  1263.5  |      675 |            3463 |
 806|    0 |       609 | True      |    410.5 |  2105.83 |      675 |            2570 |
 807|    0 |       610 | True      |   1231.5 |  2105.83 |      675 |            3216 |
 808|    0 |       611 | True      |   2052.5 |  2105.83 |      675 |            2845 |
 809|    0 |       612 | True      |    410.5 |   421.17 |      685 |            2333 |
 810|    0 |       613 | True      |   1231.5 |   421.17 |      685 |            2839 |
 811|    0 |       614 | True      |   2052.5 |   421.17 |      685 |            2524 |
 812|    0 |       615 | True      |    410.5 |  1263.5  |      685 |            3159 |
 813|    0 |       616 | True      |   1231.5 |  1263.5  |      685 |            3877 |
 814|    0 |       617 | True      |   2052.5 |  1263.5  |      685 |            3472 |
 815|    0 |       618 | True      |    410.5 |  2105.83 |      685 |            2615 |
 816|    0 |       619 | True      |   1231.5 |  2105.83 |      685 |            3242 |
 817|    0 |       620 | True      |   2052.5 |  2105.83 |      685 |            2877 |
 818|    0 |       621 | True      |    410.5 |   421.17 |      695 |            2333 |
 819|    0 |       622 | True      |   1231.5 |   421.17 |      695 |            2834 |
 820|    0 |       623 | True      |   2052.5 |   421.17 |      695 |            2503 |
 821|    0 |       624 | True      |    410.5 |  1263.5  |      695 |            3199 |
 822|    0 |       625 | True      |   1231.5 |  1263.5  |      695 |            3954 |
 823|    0 |       626 | True      |   2052.5 |  1263.5  |      695 |            3534 |
 824|    0 |       627 | True      |    410.5 |  2105.83 |      695 |            2626 |
 825|    0 |       628 | True      |   1231.5 |  2105.83 |      695 |            3293 |
 826|    0 |       629 | True      |   2052.5 |  2105.83 |      695 |            2923 |
 827|    0 |       630 | True      |    410.5 |   421.17 |      705 |            2344 |
 828|    0 |       631 | True      |   1231.5 |   421.17 |      705 |            2814 |
 829|    0 |       632 | True      |   2052.5 |   421.17 |      705 |            2482 |
 830|    0 |       633 | True      |    410.5 |  1263.5  |      705 |            3309 |
 831|    0 |       634 | True      |   1231.5 |  1263.5  |      705 |            4074 |
 832|    0 |       635 | True      |   2052.5 |  1263.5  |      705 |            3648 |
 833|    0 |       636 | True      |    410.5 |  2105.83 |      705 |            2700 |
 834|    0 |       637 | True      |   1231.5 |  2105.83 |      705 |            3386 |
 835|    0 |       638 | True      |   2052.5 |  2105.83 |      705 |            3014 |
 836|    0 |       639 | True      |    410.5 |   421.17 |      715 |            1566 |
 837|    0 |       640 | True      |   1231.5 |   421.17 |      715 |            1883 |
 838|    0 |       641 | True      |   2052.5 |   421.17 |      715 |            1661 |
 839|    0 |       642 | True      |    410.5 |  1263.5  |      715 |            2235 |
 840|    0 |       643 | True      |   1231.5 |  1263.5  |      715 |            2768 |
 841|    0 |       644 | True      |   2052.5 |  1263.5  |      715 |            2483 |
 842|    0 |       645 | True      |    410.5 |  2105.83 |      715 |            1818 |
 843|    0 |       646 | True      |   1231.5 |  2105.83 |      715 |            2294 |
 844|    0 |       647 | True      |   2052.5 |  2105.83 |      715 |            2045 |
 845+------+-----------+-----------+----------+----------+----------+-----------------+
 846
 847
 848Timing information for reference profile formation
 849+-------------------+---------------+
 850| Read time         | 67.03 seconds |
 851| Extract time      | 0.54 seconds  |
 852| Pre-process time  | 0.08 seconds  |
 853| Process time      | 25.56 seconds |
 854| Post-process time | 0.00 seconds  |
 855| Total time        | 93.19 seconds |
 856+-------------------+---------------+
 857
 858================================================================================
 859
 860Integrating reflections
 861
 862 Split 109 reflections overlapping job boundaries
 863
 864Memory situation report:
 865  Available system memory (excluding swap)          :128.5 GB
 866  Available swap memory                             :  7.4 GB
 867  Available system memory (including swap)          :135.9 GB
 868  Maximum memory for processing (including swap)    :122.3 GB
 869  Maximum memory for processing (excluding swap)    :115.7 GB
 870  no memory ulimit set
 871  Memory required per process                       :  0.0 GB
 872
 873Processing reflections in the following blocks of images:
 874
 875 block_size: Auto 
 876
 877+-----+---------+--------------+------------+--------------+------------+-----------------+
 878|   # |   Group |   Frame From |   Frame To |   Angle From |   Angle To |   # Reflections |
 879|-----+---------+--------------+------------+--------------+------------+-----------------|
 880|   0 |       0 |            1 |        183 |            0 |       91.5 |           93302 |
 881|   1 |       0 |          181 |        363 |           90 |      181.5 |           91596 |
 882|   2 |       0 |          361 |        543 |          180 |      271.5 |           91203 |
 883|   3 |       0 |          541 |        720 |          270 |      360   |           92165 |
 884+-----+---------+--------------+------------+--------------+------------+-----------------+
 885
 886 Using multiprocessing with 4 parallel job(s)
 887
 888
 889 Frames: 0 -> 183
 890
 891 Number of reflections
 892  Partial:     1209
 893  Full:        92093
 894  In ice ring: 0
 895  Integrate:   93302
 896  Total:       93302
 897
 898
 899 Frames: 180 -> 363
 900
 901 Number of reflections
 902  Partial:     40
 903  Full:        91556
 904  In ice ring: 0
 905  Integrate:   91596
 906  Total:       91596
 907
 908
 909 Frames: 360 -> 543
 910
 911 Number of reflections
 912  Partial:     50
 913  Full:        91153
 914  In ice ring: 0
 915  Integrate:   91203
 916  Total:       91203
 917
 918
 919 Frames: 540 -> 720
 920
 921 Number of reflections
 922  Partial:     1276
 923  Full:        90889
 924  In ice ring: 0
 925  Integrate:   92165
 926  Total:       92165
 927
 928
 929 Summary vs image number
 930+------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------+
 931|   ID |   Image |   # full |   # part |   # over |   # ice |   # sum |   # prf |   Ibg |   I/sigI |   I/sigI |   CC prf |   RMSD XY |
 932|      |         |          |          |          |         |         |         |       |    (sum) |    (prf) |          |           |
 933|------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------|
 934|    0 |       1 |      297 |     1177 |        0 |       0 |    1269 |     480 |  0.75 |     3.86 |     9.55 |     0.74 |      0.64 |
 935|    0 |       2 |      475 |       14 |        0 |       0 |     419 |     431 |  0.73 |     7.05 |     7    |     0.72 |      0.43 |
 936|    0 |       3 |      493 |        4 |        0 |       0 |     427 |     444 |  0.7  |     6.43 |     6.35 |     0.71 |      0.43 |
 937|    0 |       4 |      508 |        1 |        0 |       0 |     426 |     444 |  0.69 |     7.34 |     7.1  |     0.72 |      0.43 |
 938|    0 |       5 |      529 |        1 |        0 |       0 |     453 |     471 |  0.76 |     8.44 |     8.42 |     0.72 |      0.43 |
 939|    0 |       6 |      508 |        1 |        0 |       0 |     442 |     454 |  0.65 |     6.62 |     6.48 |     0.72 |      0.45 |
 940|    0 |       7 |      534 |        1 |        0 |       0 |     456 |     480 |  0.77 |     8.78 |     8.66 |     0.72 |      0.42 |
 941|    0 |       8 |      550 |        0 |        0 |       0 |     460 |     480 |  0.74 |     7.71 |     7.68 |     0.72 |      0.43 |
 942|    0 |       9 |      500 |        1 |        0 |       0 |     423 |     439 |  0.65 |     7.72 |     7.52 |     0.71 |      0.41 |
 943|    0 |      10 |      481 |        0 |        0 |       0 |     409 |     428 |  0.68 |     8.71 |     8.36 |     0.72 |      0.44 |
 944|    0 |      11 |      470 |        1 |        0 |       0 |     400 |     415 |  0.72 |     7.39 |     7.25 |     0.72 |      0.43 |
 945|    0 |      12 |      518 |        0 |        0 |       0 |     444 |     456 |  0.73 |     7.87 |     7.75 |     0.73 |      0.43 |
 946|    0 |      13 |      511 |        0 |        0 |       0 |     430 |     441 |  0.74 |     7.34 |     7.2  |     0.73 |      0.44 |
 947|    0 |      14 |      503 |        0 |        0 |       0 |     435 |     455 |  0.75 |     8.99 |     8.79 |     0.72 |      0.42 |
 948|    0 |      15 |      500 |        0 |        0 |       0 |     427 |     454 |  0.67 |     6.9  |     6.61 |     0.71 |      0.46 |
 949|    0 |      16 |      519 |        0 |        0 |       0 |     444 |     464 |  0.69 |     6.9  |     6.83 |     0.72 |      0.46 |
 950|    0 |      17 |      525 |        0 |        0 |       0 |     445 |     467 |  0.64 |     6.54 |     6.39 |     0.71 |      0.43 |
 951|    0 |      18 |      513 |        0 |        0 |       0 |     436 |     454 |  0.73 |     6.92 |     6.83 |     0.72 |      0.41 |
 952|    0 |      19 |      490 |        0 |        0 |       0 |     403 |     419 |  0.7  |     6.7  |     6.49 |     0.71 |      0.43 |
 953|    0 |      20 |      531 |        0 |        0 |       0 |     455 |     473 |  0.7  |     7.69 |     7.5  |     0.71 |      0.43 |
 954|    0 |      21 |      512 |        0 |        0 |       0 |     433 |     447 |  0.73 |     8.29 |     8.25 |     0.71 |      0.43 |
 955|    0 |      22 |      515 |        0 |        0 |       0 |     439 |     463 |  0.74 |     7.49 |     7.32 |     0.72 |      0.43 |
 956|    0 |      23 |      485 |        0 |        0 |       0 |     422 |     436 |  0.63 |     7.05 |     6.88 |     0.71 |      0.44 |
 957|    0 |      24 |      498 |        0 |        0 |       0 |     414 |     434 |  0.68 |     7.53 |     7.3  |     0.72 |      0.44 |
 958|    0 |      25 |      511 |        0 |        0 |       0 |     439 |     461 |  0.62 |     6.56 |     6.49 |     0.7  |      0.44 |
 959|    0 |      26 |      536 |        0 |        0 |       0 |     469 |     482 |  0.68 |     7.75 |     7.67 |     0.71 |      0.44 |
 960|    0 |      27 |      498 |        0 |        0 |       0 |     434 |     445 |  0.74 |     8.13 |     8.03 |     0.73 |      0.44 |
 961|    0 |      28 |      505 |        0 |        0 |       0 |     432 |     449 |  0.68 |     7.47 |     7.31 |     0.71 |      0.43 |
 962|    0 |      29 |      525 |        0 |        0 |       0 |     456 |     470 |  0.76 |     9.13 |     9.06 |     0.71 |      0.44 |
 963|    0 |      30 |      495 |        0 |        0 |       0 |     427 |     440 |  0.72 |     7.34 |     7.22 |     0.71 |      0.45 |
 964|    0 |      31 |      522 |        0 |        0 |       0 |     440 |     456 |  0.68 |     7.46 |     7.24 |     0.72 |      0.44 |
 965|    0 |      32 |      540 |        0 |        0 |       0 |     445 |     475 |  0.74 |     7.97 |     7.7  |     0.72 |      0.43 |
 966|    0 |      33 |      480 |        0 |        0 |       0 |     411 |     428 |  0.66 |     6.92 |     6.8  |     0.72 |      0.42 |
 967|    0 |      34 |      517 |        0 |        0 |       0 |     448 |     468 |  0.66 |     6.69 |     6.6  |     0.72 |      0.43 |
 968|    0 |      35 |      513 |        0 |        0 |       0 |     444 |     461 |  0.64 |     6.11 |     6    |     0.71 |      0.46 |
 969|    0 |      36 |      480 |        0 |        0 |       0 |     411 |     428 |  0.65 |     7.23 |     7.48 |     0.72 |      0.45 |
 970|    0 |      37 |      504 |        0 |        0 |       0 |     427 |     439 |  0.67 |     6.26 |     6.15 |     0.71 |      0.47 |
 971|    0 |      38 |      516 |        0 |        0 |       0 |     424 |     452 |  0.66 |     6.59 |     6.47 |     0.72 |      0.45 |
 972|    0 |      39 |      489 |        0 |        0 |       0 |     406 |     427 |  0.65 |     7.09 |     6.92 |     0.72 |      0.45 |
 973|    0 |      40 |      533 |        0 |        0 |       0 |     465 |     486 |  0.74 |     7.81 |     7.63 |     0.72 |      0.45 |
 974|    0 |      41 |      490 |        0 |        0 |       0 |     424 |     439 |  0.74 |     8.37 |     8.25 |     0.73 |      0.44 |
 975|    0 |      42 |      524 |        0 |        0 |       0 |     437 |     463 |  0.73 |     7.08 |     6.95 |     0.72 |      0.41 |
 976|    0 |      43 |      495 |        0 |        0 |       0 |     432 |     446 |  0.66 |     7.28 |     7.16 |     0.72 |      0.44 |
 977|    0 |      44 |      500 |        0 |        0 |       0 |     416 |     438 |  0.68 |     7.41 |     7.24 |     0.72 |      0.44 |
 978|    0 |      45 |      533 |        0 |        0 |       0 |     450 |     463 |  0.65 |     6.93 |     6.75 |     0.71 |      0.47 |
 979|    0 |      46 |      477 |        0 |        0 |       0 |     415 |     428 |  0.68 |     7.82 |     7.76 |     0.71 |      0.45 |
 980|    0 |      47 |      526 |        0 |        0 |       0 |     451 |     472 |  0.7  |     7.29 |     7.13 |     0.71 |      0.46 |
 981|    0 |      48 |      489 |        0 |        0 |       0 |     423 |     437 |  0.71 |     7.73 |     7.61 |     0.72 |      0.42 |
 982|    0 |      49 |      520 |        0 |        0 |       0 |     446 |     465 |  0.64 |     6.89 |     6.88 |     0.7  |      0.47 |
 983|    0 |      50 |      510 |        0 |        0 |       0 |     440 |     455 |  0.71 |     7.78 |     7.62 |     0.73 |      0.41 |
 984|    0 |      51 |      524 |        0 |        0 |       0 |     437 |     457 |  0.63 |     6.61 |     6.39 |     0.7  |      0.47 |
 985|    0 |      52 |      494 |        0 |        0 |       0 |     423 |     441 |  0.68 |     7.83 |     7.75 |     0.73 |      0.41 |
 986|    0 |      53 |      530 |        0 |        0 |       0 |     455 |     476 |  0.67 |     7.5  |     7.28 |     0.71 |      0.46 |
 987|    0 |      54 |      495 |        0 |        0 |       0 |     417 |     436 |  0.7  |     7.77 |     7.75 |     0.74 |      0.41 |
 988|    0 |      55 |      532 |        0 |        0 |       0 |     453 |     482 |  0.62 |     6.74 |     6.54 |     0.7  |      0.46 |
 989|    0 |      56 |      489 |        0 |        0 |       0 |     412 |     425 |  0.71 |     6.87 |     7.01 |     0.72 |      0.44 |
 990|    0 |      57 |      526 |        0 |        0 |       0 |     441 |     465 |  0.64 |     6.27 |     6.08 |     0.7  |      0.46 |
 991|    0 |      58 |      491 |        0 |        0 |       0 |     434 |     444 |  0.7  |     7.65 |     7.57 |     0.73 |      0.42 |
 992|    0 |      59 |      521 |        0 |        0 |       0 |     445 |     470 |  0.63 |     6.83 |     6.7  |     0.71 |      0.44 |
 993|    0 |      60 |      488 |        0 |        0 |       0 |     399 |     421 |  0.71 |     7.94 |     7.69 |     0.72 |      0.42 |
 994|    0 |      61 |      532 |        0 |        0 |       0 |     460 |     475 |  0.67 |     6.75 |     6.6  |     0.72 |      0.43 |
 995|    0 |      62 |      472 |        0 |        0 |       0 |     406 |     422 |  0.65 |     6.51 |     6.49 |     0.72 |      0.45 |
 996|    0 |      63 |      529 |        0 |        0 |       0 |     451 |     469 |  0.71 |     7.22 |     7.06 |     0.72 |      0.43 |
 997|    0 |      64 |      502 |        0 |        0 |       0 |     417 |     435 |  0.68 |     7.8  |     7.59 |     0.72 |      0.46 |
 998|    0 |      65 |      506 |        0 |        0 |       0 |     434 |     452 |  0.66 |     6.85 |     6.81 |     0.71 |      0.45 |
 999|    0 |      66 |      525 |        0 |        0 |       0 |     447 |     466 |  0.69 |     7.59 |     7.5  |     0.73 |      0.46 |
1000|    0 |      67 |      489 |        0 |        0 |       0 |     423 |     439 |  0.69 |     7.52 |     7.43 |     0.71 |      0.47 |
1001|    0 |      68 |      519 |        0 |        0 |       0 |     441 |     459 |  0.68 |     7.87 |     7.65 |     0.73 |      0.42 |
1002|    0 |      69 |      526 |        0 |        0 |       0 |     442 |     463 |  0.66 |     6.65 |     6.49 |     0.71 |      0.45 |
1003|    0 |      70 |      471 |        0 |        0 |       0 |     405 |     419 |  0.67 |     7.17 |     6.95 |     0.72 |      0.45 |
1004|    0 |      71 |      527 |        0 |        0 |       0 |     450 |     464 |  0.72 |     8.43 |     8.33 |     0.73 |      0.42 |
1005|    0 |      72 |      502 |        0 |        0 |       0 |     439 |     452 |  0.6  |     6.55 |     6.38 |     0.71 |      0.44 |
1006|    0 |      73 |      532 |        0 |        0 |       0 |     451 |     472 |  0.7  |     7.03 |     6.88 |     0.73 |      0.43 |
1007|    0 |      74 |      523 |        0 |        0 |       0 |     441 |     461 |  0.66 |     6.48 |     6.56 |     0.71 |      0.43 |
1008|    0 |      75 |      477 |        0 |        0 |       0 |     417 |     434 |  0.64 |     6.3  |     6.18 |     0.72 |      0.43 |
1009|    0 |      76 |      555 |        0 |        0 |       0 |     469 |     483 |  0.63 |     6.93 |     6.83 |     0.72 |      0.44 |
1010|    0 |      77 |      484 |        0 |        0 |       0 |     406 |     424 |  0.69 |     7.17 |     7.22 |     0.73 |      0.44 |
1011|    0 |      78 |      507 |        0 |        0 |       0 |     424 |     445 |  0.65 |     6.77 |     6.55 |     0.71 |      0.44 |
1012|    0 |      79 |      515 |        0 |        0 |       0 |     439 |     457 |  0.68 |     7.12 |     7.13 |     0.72 |      0.44 |
1013|    0 |      80 |      506 |        0 |        0 |       0 |     428 |     447 |  0.67 |     7.46 |     7.28 |     0.72 |      0.42 |
1014|    0 |      81 |      522 |        0 |        0 |       0 |     430 |     460 |  0.71 |     7.87 |     7.52 |     0.71 |      0.45 |
1015|    0 |      82 |      484 |        0 |        0 |       0 |     409 |     428 |  0.7  |     6.89 |     6.87 |     0.72 |      0.42 |
1016|    0 |      83 |      530 |        0 |        0 |       0 |     450 |     468 |  0.71 |     6.78 |     6.71 |     0.72 |      0.44 |
1017|    0 |      84 |      493 |        0 |        0 |       0 |     427 |     443 |  0.66 |     7.08 |     6.91 |     0.72 |      0.43 |
1018|    0 |      85 |      496 |        0 |        0 |       0 |     414 |     439 |  0.63 |     6.54 |     6.72 |     0.73 |      0.4  |
1019|    0 |      86 |      498 |        0 |        0 |       0 |     421 |     443 |  0.65 |     6.96 |     6.86 |     0.72 |      0.45 |
1020|    0 |      87 |      477 |        0 |        0 |       0 |     388 |     401 |  0.62 |     6.43 |     6.37 |     0.72 |      0.43 |
1021|    0 |      88 |      551 |        0 |        0 |       0 |     484 |     507 |  0.73 |     8.15 |     8.01 |     0.73 |      0.43 |
1022|    0 |      89 |      510 |        0 |        0 |       0 |     428 |     446 |  0.68 |     6.74 |     6.65 |     0.73 |      0.41 |
1023|    0 |      90 |      515 |        0 |        0 |       0 |     434 |     449 |  0.72 |     7.82 |     7.64 |     0.72 |      0.41 |
1024|    0 |      91 |      528 |        0 |        0 |       0 |     454 |     471 |  0.65 |     6.39 |     6.42 |     0.72 |      0.44 |
1025|    0 |      92 |      505 |        0 |        0 |       0 |     435 |     454 |  0.7  |     7.54 |     7.36 |     0.73 |      0.42 |
1026|    0 |      93 |      526 |        0 |        0 |       0 |     458 |     475 |  0.61 |     6.22 |     6.18 |     0.72 |      0.45 |
1027|    0 |      94 |      492 |        0 |        0 |       0 |     421 |     438 |  0.61 |     5.74 |     5.59 |     0.72 |      0.42 |
1028|    0 |      95 |      514 |        0 |        0 |       0 |     435 |     458 |  0.67 |     6.73 |     6.53 |     0.72 |      0.43 |
1029|    0 |      96 |      527 |        0 |        0 |       0 |     436 |     464 |  0.71 |     8.1  |     7.87 |     0.72 |      0.41 |
1030|    0 |      97 |      475 |        0 |        0 |       0 |     413 |     430 |  0.69 |     6.92 |     7.06 |     0.73 |      0.42 |
1031|    0 |      98 |      540 |        0 |        0 |       0 |     471 |     486 |  0.72 |     7.18 |     7.11 |     0.73 |      0.45 |
1032|    0 |      99 |      468 |        0 |        0 |       0 |     387 |     407 |  0.71 |     7.18 |     7.06 |     0.72 |      0.44 |
1033|    0 |     100 |      460 |        0 |        0 |       0 |     390 |     407 |  0.65 |     7.05 |     7.14 |     0.72 |      0.41 |
1034|    0 |     101 |      506 |        0 |        0 |       0 |     436 |     458 |  0.65 |     6.89 |     6.75 |     0.72 |      0.41 |
1035|    0 |     102 |      544 |        0 |        0 |       0 |     459 |     477 |  0.69 |     6.24 |     6.46 |     0.72 |      0.42 |
1036|    0 |     103 |      538 |        0 |        0 |       0 |     463 |     474 |  0.69 |     7.9  |     7.87 |     0.72 |      0.44 |
1037|    0 |     104 |      523 |        0 |        0 |       0 |     454 |     474 |  0.66 |     6.78 |     6.67 |     0.72 |      0.42 |
1038|    0 |     105 |      508 |        0 |        0 |       0 |     435 |     457 |  0.69 |     6.52 |     6.5  |     0.73 |      0.43 |
1039|    0 |     106 |      508 |        0 |        0 |       0 |     444 |     460 |  0.66 |     7.83 |     7.67 |     0.72 |      0.43 |
1040|    0 |     107 |      511 |        0 |        0 |       0 |     428 |     451 |  0.62 |     6.55 |     6.33 |     0.71 |      0.46 |
1041|    0 |     108 |      478 |        0 |        0 |       0 |     401 |     414 |  0.71 |     7.94 |     7.83 |     0.73 |      0.4  |
1042|    0 |     109 |      545 |        0 |        0 |       0 |     464 |     488 |  0.74 |     7.08 |     7.13 |     0.74 |      0.41 |
1043|    0 |     110 |      495 |        0 |        0 |       0 |     424 |     441 |  0.73 |     7.69 |     7.78 |     0.73 |      0.39 |
1044|    0 |     111 |      464 |        0 |        0 |       0 |     393 |     411 |  0.7  |     6.79 |     6.9  |     0.72 |      0.45 |
1045|    0 |     112 |      503 |        0 |        0 |       0 |     421 |     439 |  0.65 |     6.47 |     6.32 |     0.71 |      0.44 |
1046|    0 |     113 |      554 |        0 |        0 |       0 |     469 |     491 |  0.7  |     7.48 |     7.47 |     0.73 |      0.4  |
1047|    0 |     114 |      502 |        0 |        0 |       0 |     439 |     453 |  0.66 |     6.62 |     6.51 |     0.72 |      0.41 |
1048|    0 |     115 |      528 |        0 |        0 |       0 |     443 |     460 |  0.69 |     7.25 |     7.21 |     0.72 |      0.42 |
1049|    0 |     116 |      515 |        0 |        0 |       0 |     419 |     441 |  0.67 |     6.57 |     6.57 |     0.72 |      0.42 |
1050|    0 |     117 |      502 |        0 |        0 |       0 |     418 |     443 |  0.69 |     7.13 |     6.81 |     0.73 |      0.4  |
1051|    0 |     118 |      500 |        0 |        0 |       0 |     438 |     451 |  0.72 |     7.67 |     7.63 |     0.73 |      0.41 |
1052|    0 |     119 |      518 |        0 |        0 |       0 |     442 |     459 |  0.76 |     7.69 |     7.47 |     0.73 |      0.41 |
1053|    0 |     120 |      477 |        0 |        0 |       0 |     409 |     432 |  0.68 |     6.55 |     6.39 |     0.72 |      0.4  |
1054|    0 |     121 |      487 |        0 |        0 |       0 |     413 |     433 |  0.69 |     6.48 |     6.5  |     0.72 |      0.45 |
1055|    0 |     122 |      558 |        0 |        0 |       0 |     473 |     490 |  0.73 |     6.74 |     6.67 |     0.73 |      0.42 |
1056|    0 |     123 |      495 |        0 |        0 |       0 |     427 |     439 |  0.66 |     6.29 |     6.21 |     0.72 |      0.42 |
1057|    0 |     124 |      533 |        0 |        0 |       0 |     452 |     472 |  0.68 |     6.7  |     6.57 |     0.71 |      0.42 |
1058|    0 |     125 |      510 |        0 |        0 |       0 |     444 |     456 |  0.74 |     7.1  |     7.04 |     0.73 |      0.45 |
1059|    0 |     126 |      508 |        0 |        0 |       0 |     432 |     456 |  0.76 |     7.79 |     7.78 |     0.75 |      0.41 |
1060|    0 |     127 |      519 |        0 |        0 |       0 |     446 |     463 |  0.66 |     6.02 |     5.89 |     0.73 |      0.43 |
1061|    0 |     128 |      466 |        0 |        0 |       0 |     400 |     414 |  0.7  |     6.87 |     6.71 |     0.72 |      0.44 |
1062|    0 |     129 |      504 |        0 |        0 |       0 |     421 |     440 |  0.71 |     6.94 |     6.86 |     0.72 |      0.44 |
1063|    0 |     130 |      502 |        0 |        0 |       0 |     415 |     431 |  0.71 |     5.98 |     5.98 |     0.73 |      0.42 |
1064|    0 |     131 |      531 |        0 |        0 |       0 |     452 |     469 |  0.72 |     7.02 |     7.05 |     0.73 |      0.41 |
1065|    0 |     132 |      531 |        0 |        0 |       0 |     453 |     473 |  0.69 |     6.72 |     6.73 |     0.71 |      0.45 |
1066|    0 |     133 |      504 |        0 |        0 |       0 |     425 |     446 |  0.81 |     8.57 |     8.41 |     0.74 |      0.38 |
1067|    0 |     134 |      504 |        0 |        0 |       0 |     428 |     450 |  0.68 |     6.51 |     6.31 |     0.72 |      0.44 |
1068|    0 |     135 |      511 |        0 |        0 |       0 |     426 |     446 |  0.72 |     7.33 |     7.21 |     0.73 |      0.41 |
1069|    0 |     136 |      486 |        0 |        0 |       0 |     412 |     430 |  0.74 |     7.12 |     7.14 |     0.72 |      0.44 |
1070|    0 |     137 |      530 |        0 |        0 |       0 |     462 |     480 |  0.71 |     5.97 |     5.8  |     0.72 |      0.44 |
1071|    0 |     138 |      496 |        0 |        0 |       0 |     421 |     447 |  0.74 |     7.68 |     7.52 |     0.73 |      0.42 |
1072|    0 |     139 |      511 |        0 |        0 |       0 |     446 |     460 |  0.7  |     6.06 |     6.1  |     0.72 |      0.43 |
1073|    0 |     140 |      533 |        0 |        0 |       0 |     444 |     470 |  0.69 |     6.48 |     6.43 |     0.72 |      0.46 |
1074|    0 |     141 |      509 |        0 |        0 |       0 |     437 |     463 |  0.78 |     7.41 |     7.31 |     0.74 |      0.43 |
1075|    0 |     142 |      501 |        0 |        0 |       0 |     430 |     451 |  0.73 |     6.64 |     6.71 |     0.73 |      0.44 |
1076|    0 |     143 |      485 |        0 |        0 |       0 |     403 |     415 |  0.73 |     6.64 |     6.67 |     0.72 |      0.43 |
1077|    0 |     144 |      488 |        0 |        0 |       0 |     418 |     433 |  0.77 |     7.09 |     6.98 |     0.74 |      0.39 |
1078|    0 |     145 |      548 |        0 |        0 |       0 |     451 |     477 |  0.72 |     6.78 |     6.84 |     0.72 |      0.44 |
1079|    0 |     146 |      507 |        0 |        0 |       0 |     439 |     456 |  0.76 |     8.63 |     8.45 |     0.72 |      0.41 |
1080|    0 |     147 |      507 |        0 |        0 |       0 |     432 |     457 |  0.74 |     6.99 |     6.86 |     0.73 |      0.41 |
1081|    0 |     148 |      534 |        0 |        0 |       0 |     450 |     463 |  0.81 |     8.78 |     8.74 |     0.74 |      0.43 |
1082|    0 |     149 |      505 |        2 |        0 |       0 |     439 |     450 |  0.76 |     7.62 |     7.57 |     0.73 |      0.43 |
1083|    0 |     150 |      494 |        0 |        0 |       0 |     416 |     437 |  0.77 |     6.92 |     6.77 |     0.73 |      0.42 |
1084|    0 |     151 |      491 |        2 |        0 |       0 |     424 |     440 |  0.71 |     6.55 |     6.38 |     0.72 |      0.45 |
1085|    0 |     152 |      514 |        0 |        0 |       0 |     457 |     472 |  0.7  |     5.97 |     5.89 |     0.72 |      0.44 |
1086|    0 |     153 |      515 |        0 |        0 |       0 |     432 |     443 |  0.79 |     7.12 |     7.11 |     0.72 |      0.43 |
1087|    0 |     154 |      544 |        0 |        0 |       0 |     455 |     469 |  0.76 |     6.62 |     6.74 |     0.73 |      0.42 |
1088|    0 |     155 |      490 |        0 |        0 |       0 |     424 |     439 |  0.78 |     7.52 |     7.44 |     0.74 |      0.41 |
1089|    0 |     156 |      485 |        2 |        0 |       0 |     420 |     437 |  0.77 |     7.09 |     7.03 |     0.72 |      0.43 |
1090|    0 |     157 |      512 |        0 |        0 |       0 |     418 |     437 |  0.79 |     7.47 |     7.31 |     0.74 |      0.4  |
1091|    0 |     158 |      515 |        0 |        0 |       0 |     446 |     469 |  0.82 |     8.06 |     8.04 |     0.73 |      0.41 |
1092|    0 |     159 |      527 |        0 |        0 |       0 |     452 |     471 |  0.76 |     7.03 |     6.88 |     0.72 |      0.44 |
1093|    0 |     160 |      510 |        0 |        0 |       0 |     419 |     439 |  0.79 |     7.31 |     7.29 |     0.72 |      0.44 |
1094|    0 |     161 |      505 |        0 |        0 |       0 |     424 |     445 |  0.77 |     6.54 |     6.5  |     0.73 |      0.42 |
1095|    0 |     162 |      501 |        0 |        0 |       0 |     424 |     442 |  0.78 |     6.89 |     6.9  |     0.74 |      0.41 |
1096|    0 |     163 |      486 |        0 |        0 |       0 |     415 |     434 |  0.78 |     7.05 |     6.91 |     0.73 |      0.42 |
1097|    0 |     164 |      530 |        0 |        0 |       0 |     448 |     470 |  0.8  |     6.37 |     6.19 |     0.73 |      0.43 |
1098|    0 |     165 |      520 |        0 |        0 |       0 |     457 |     473 |  0.79 |     6.88 |     6.78 |     0.73 |      0.41 |
1099|    0 |     166 |      524 |        0 |        0 |       0 |     443 |     463 |  0.82 |     7.2  |     7.36 |     0.74 |      0.44 |
1100|    0 |     167 |      483 |        4 |        0 |       0 |     428 |     438 |  0.74 |     6.31 |     6.27 |     0.73 |      0.42 |
1101|    0 |     168 |      495 |        0 |        0 |       0 |     416 |     432 |  0.85 |     6.95 |     6.82 |     0.74 |      0.42 |
1102|    0 |     169 |      516 |        0 |        0 |       0 |     442 |     453 |  0.84 |     7.38 |     7.61 |     0.74 |      0.43 |
1103|    0 |     170 |      511 |        0 |        0 |       0 |     436 |     456 |  0.74 |     6.43 |     6.42 |     0.71 |      0.45 |
1104|    0 |     171 |      522 |        0 |        0 |       0 |     446 |     462 |  0.85 |     6.91 |     6.91 |     0.74 |      0.4  |
1105|    0 |     172 |      505 |        0 |        0 |       0 |     435 |     454 |  0.86 |     7.82 |     7.75 |     0.75 |      0.4  |
1106|    0 |     173 |      517 |        0 |        0 |       0 |     436 |     455 |  0.82 |     6.65 |     6.59 |     0.73 |      0.43 |
1107|    0 |     174 |      482 |        0 |        0 |       0 |     412 |     423 |  0.87 |     7.65 |     7.68 |     0.75 |      0.39 |
1108|    0 |     175 |      513 |        2 |        0 |       0 |     433 |     452 |  0.8  |     6.48 |     6.97 |     0.73 |      0.41 |
1109|    0 |     176 |      511 |        2 |        0 |       0 |     439 |     456 |  0.9  |     8.06 |     7.97 |     0.74 |      0.39 |
1110|    0 |     177 |      503 |        2 |        0 |       0 |     430 |     443 |  0.78 |     6.37 |     6.34 |     0.73 |      0.44 |
1111|    0 |     178 |      510 |        0 |        0 |       0 |     441 |     456 |  0.82 |     7.19 |     7.03 |     0.74 |      0.41 |
1112|    0 |     179 |      511 |        0 |        0 |       0 |     438 |     450 |  0.84 |     7.63 |     7.57 |     0.73 |      0.43 |
1113|    0 |     180 |      497 |        0 |        0 |       0 |     423 |     440 |  0.88 |     6.86 |     6.75 |     0.74 |      0.43 |
1114|    0 |     181 |      507 |        7 |        0 |       0 |     437 |     456 |  0.91 |     7.12 |     7.21 |     0.74 |      0.39 |
1115|    0 |     182 |      526 |       22 |        0 |       0 |     458 |     479 |  0.85 |     7.11 |     7.08 |     0.74 |      0.41 |
1116|    0 |     183 |      487 |        4 |        0 |       0 |     423 |     435 |  0.79 |     6.42 |     6.4  |     0.73 |      0.43 |
1117|    0 |     184 |      500 |        2 |        0 |       0 |     428 |     438 |  0.89 |     6.81 |     6.77 |     0.75 |      0.41 |
1118|    0 |     185 |      531 |        6 |        0 |       0 |     452 |     468 |  0.89 |     6.82 |     6.72 |     0.74 |      0.4  |
1119|    0 |     186 |      483 |        2 |        0 |       0 |     400 |     426 |  0.9  |     6.94 |     6.81 |     0.73 |      0.43 |
1120|    0 |     187 |      532 |        0 |        0 |       0 |     456 |     471 |  0.81 |     5.94 |     6.09 |     0.74 |      0.41 |
1121|    0 |     188 |      467 |        2 |        0 |       0 |     399 |     419 |  0.87 |     6.61 |     6.62 |     0.73 |      0.41 |
1122|    0 |     189 |      531 |        0 |        0 |       0 |     449 |     467 |  0.92 |     7.79 |     7.75 |     0.75 |      0.4  |
1123|    0 |     190 |      515 |        0 |        0 |       0 |     427 |     450 |  0.92 |     8.23 |     8.25 |     0.74 |      0.42 |
1124|    0 |     191 |      492 |        0 |        0 |       0 |     431 |     446 |  0.97 |     7.01 |     7.13 |     0.74 |      0.41 |
1125|    0 |     192 |      546 |        2 |        0 |       0 |     464 |     486 |  0.91 |     7.17 |     7.11 |     0.75 |      0.43 |
1126|    0 |     193 |      490 |        0 |        0 |       0 |     419 |     430 |  0.87 |     6.53 |     6.45 |     0.75 |      0.39 |
1127|    0 |     194 |      502 |        0 |        0 |       0 |     420 |     443 |  0.88 |     7.04 |     6.77 |     0.75 |      0.4  |
1128|    0 |     195 |      518 |        0 |        0 |       0 |     444 |     464 |  0.99 |     7.89 |     7.76 |     0.76 |      0.42 |
1129|    0 |     196 |      517 |        0 |        0 |       0 |     450 |     466 |  1.01 |     8.43 |     8.4  |     0.75 |      0.41 |
1130|    0 |     197 |      493 |        0 |        0 |       0 |     423 |     438 |  1.02 |     8.38 |     8.3  |     0.75 |      0.42 |
1131|    0 |     198 |      503 |        0 |        0 |       0 |     416 |     444 |  0.85 |     6.65 |     6.55 |     0.74 |      0.44 |
1132|    0 |     199 |      523 |        2 |        0 |       0 |     448 |     468 |  0.94 |     6.92 |     7.12 |     0.75 |      0.42 |
1133|    0 |     200 |      497 |        0 |        0 |       0 |     423 |     439 |  0.97 |     7.76 |     7.68 |     0.75 |      0.41 |
1134|    0 |     201 |      504 |        0 |        0 |       0 |     431 |     451 |  0.92 |     6.15 |     6.12 |     0.75 |      0.4  |
1135|    0 |     202 |      532 |        0 |        0 |       0 |     465 |     481 |  1.01 |     7.59 |     7.5  |     0.76 |      0.39 |
1136|    0 |     203 |      504 |        0 |        0 |       0 |     420 |     435 |  1.03 |     7.86 |     7.79 |     0.75 |      0.39 |
1137|    0 |     204 |      518 |        0 |        0 |       0 |     437 |     461 |  0.99 |     7.43 |     7.47 |     0.75 |      0.42 |
1138|    0 |     205 |      483 |        0 |        0 |       0 |     417 |     435 |  0.96 |     6.92 |     6.66 |     0.75 |      0.39 |
1139|    0 |     206 |      531 |        0 |        0 |       0 |     455 |     478 |  0.95 |     6.57 |     6.4  |     0.76 |      0.4  |
1140|    0 |     207 |      484 |        0 |        0 |       0 |     420 |     433 |  1.02 |     7.68 |     7.46 |     0.76 |      0.39 |
1141|    0 |     208 |      518 |        0 |        0 |       0 |     442 |     460 |  1.03 |     7.51 |     7.29 |     0.76 |      0.41 |
1142|    0 |     209 |      505 |        0 |        0 |       0 |     423 |     439 |  1    |     7.68 |     7.45 |     0.76 |      0.4  |
1143|    0 |     210 |      517 |        0 |        0 |       0 |     437 |     455 |  1.14 |     8.62 |     8.43 |     0.77 |      0.4  |
1144|    0 |     211 |      502 |        0 |        0 |       0 |     431 |     442 |  1.03 |     6.57 |     6.47 |     0.76 |      0.41 |
1145|    0 |     212 |      515 |        0 |        0 |       0 |     443 |     459 |  1.02 |     6.72 |     6.81 |     0.76 |      0.41 |
1146|    0 |     213 |      515 |        0 |        0 |       0 |     437 |     455 |  1.12 |     7.76 |     7.57 |     0.77 |      0.42 |
1147|    0 |     214 |      487 |        0 |        0 |       0 |     409 |     429 |  0.98 |     6.34 |     6.21 |     0.75 |      0.42 |
1148|    0 |     215 |      501 |        0 |        0 |       0 |     434 |     448 |  1.15 |     7.77 |     7.73 |     0.76 |      0.4  |
1149|    0 |     216 |      522 |        0 |        0 |       0 |     447 |     466 |  1.07 |     7.2  |     7.13 |     0.77 |      0.42 |
1150|    0 |     217 |      512 |        0 |        0 |       0 |     442 |     459 |  1.13 |     7.18 |     7.68 |     0.77 |      0.42 |
1151|    0 |     218 |      498 |        0 |        0 |       0 |     417 |     436 |  1.08 |     7.1  |     6.96 |     0.76 |      0.39 |
1152|    0 |     219 |      533 |        0 |        0 |       0 |     467 |     483 |  1.11 |     6.35 |     6.25 |     0.77 |      0.38 |
1153|    0 |     220 |      500 |        0 |        0 |       0 |     414 |     438 |  1.14 |     7.55 |     7.72 |     0.77 |      0.4  |
1154|    0 |     221 |      524 |        0 |        0 |       0 |     454 |     475 |  1.13 |     7.01 |     6.92 |     0.77 |      0.4  |
1155|    0 |     222 |      493 |        0 |        0 |       0 |     411 |     433 |  1.22 |     8.55 |     8.3  |     0.77 |      0.4  |
1156|    0 |     223 |      510 |        0 |        0 |       0 |     448 |     460 |  1.17 |     7.64 |     7.5  |     0.78 |      0.41 |
1157|    0 |     224 |      515 |        0 |        0 |       0 |     428 |     451 |  1.2  |     7.59 |     7.63 |     0.77 |      0.4  |
1158|    0 |     225 |      504 |        0 |        0 |       0 |     446 |     454 |  1.27 |     6.87 |     6.81 |     0.78 |      0.39 |
1159|    0 |     226 |      502 |        0 |        0 |       0 |     412 |     438 |  1.14 |     6.31 |     6.36 |     0.77 |      0.41 |
1160|    0 |     227 |      496 |        0 |        0 |       0 |     419 |     445 |  1.28 |     7.78 |     7.62 |     0.78 |      0.38 |
1161|    0 |     228 |      525 |        0 |        0 |       0 |     451 |     464 |  1.24 |     8.64 |     8.56 |     0.78 |      0.39 |
1162|    0 |     229 |      506 |        0 |        0 |       0 |     452 |     464 |  1.28 |     8.21 |     8.1  |     0.78 |      0.41 |
1163|    0 |     230 |      510 |        0 |        0 |       0 |     450 |     470 |  1.25 |     7.31 |     7.21 |     0.78 |      0.39 |
1164|    0 |     231 |      515 |        0 |        0 |       0 |     427 |     448 |  1.3  |     7.59 |     7.33 |     0.79 |      0.4  |
1165|    0 |     232 |      498 |        0 |        0 |       0 |     419 |     443 |  1.28 |     7.56 |     7.29 |     0.79 |      0.4  |
1166|    0 |     233 |      507 |        0 |        0 |       0 |     429 |     446 |  1.32 |     7.46 |     7.48 |     0.78 |      0.41 |
1167|    0 |     234 |      509 |        0 |        0 |       0 |     431 |     450 |  1.29 |     8.18 |     8.15 |     0.79 |      0.39 |
1168|    0 |     235 |      535 |        0 |        0 |       0 |     450 |     467 |  1.33 |     7.11 |     7.01 |     0.78 |      0.41 |
1169|    0 |     236 |      499 |        0 |        0 |       0 |     428 |     446 |  1.26 |     6.55 |     6.55 |     0.78 |      0.42 |
1170|    0 |     237 |      493 |        0 |        0 |       0 |     429 |     449 |  1.45 |     9.61 |     9.52 |     0.79 |      0.4  |
1171|    0 |     238 |      496 |        0 |        0 |       0 |     423 |     441 |  1.43 |     8.95 |     8.91 |     0.79 |      0.38 |
1172|    0 |     239 |      506 |        0 |        0 |       0 |     433 |     452 |  1.31 |     5.99 |     5.99 |     0.79 |      0.38 |
1173|    0 |     240 |      534 |        0 |        0 |       0 |     462 |     479 |  1.33 |     8.23 |     8.12 |     0.79 |      0.39 |
1174|    0 |     241 |      526 |        0 |        0 |       0 |     448 |     473 |  1.45 |     9.04 |     8.78 |     0.79 |      0.39 |
1175|    0 |     242 |      486 |        0 |        0 |       0 |     411 |     429 |  1.33 |     7.98 |     7.8  |     0.79 |      0.39 |
1176|    0 |     243 |      505 |        0 |        0 |       0 |     432 |     453 |  1.46 |     8.65 |     8.62 |     0.8  |      0.38 |
1177|    0 |     244 |      532 |        0 |        0 |       0 |     445 |     458 |  1.36 |     7.53 |     7.33 |     0.79 |      0.4  |
1178|    0 |     245 |      491 |        0 |        0 |       0 |     426 |     438 |  1.44 |     6.72 |     6.74 |     0.8  |      0.38 |
1179|    0 |     246 |      534 |        0 |        0 |       0 |     443 |     465 |  1.38 |     7.13 |     7.07 |     0.79 |      0.39 |
1180|    0 |     247 |      495 |        0 |        0 |       0 |     411 |     433 |  1.4  |     8.29 |     8.2  |     0.79 |      0.39 |
1181|    0 |     248 |      513 |        0 |        0 |       0 |     437 |     449 |  1.36 |     7.88 |     7.74 |     0.8  |      0.39 |
1182|    0 |     249 |      523 |        0 |        0 |       0 |     440 |     464 |  1.52 |     8.81 |     8.7  |     0.8  |      0.38 |
1183|    0 |     250 |      505 |        0 |        0 |       0 |     434 |     452 |  1.37 |     8.33 |     8.06 |     0.79 |      0.4  |
1184|    0 |     251 |      511 |        0 |        0 |       0 |     437 |     453 |  1.41 |     7.83 |     7.66 |     0.8  |      0.4  |
1185|    0 |     252 |      499 |        0 |        0 |       0 |     417 |     438 |  1.38 |     7.04 |     6.98 |     0.8  |      0.38 |
1186|    0 |     253 |      491 |        0 |        0 |       0 |     415 |     438 |  1.35 |     7.18 |     7.01 |     0.79 |      0.38 |
1187|    0 |     254 |      523 |        0 |        0 |       0 |     449 |     467 |  1.44 |     8.05 |     8    |     0.79 |      0.38 |
1188|    0 |     255 |      478 |        0 |        0 |       0 |     406 |     424 |  1.37 |     7.12 |     7.05 |     0.79 |      0.39 |
1189|    0 |     256 |      540 |        0 |        0 |       0 |     447 |     462 |  1.37 |     7.71 |     7.59 |     0.79 |      0.38 |
1190|    0 |     257 |      516 |        0 |        0 |       0 |     442 |     462 |  1.42 |     9.17 |     8.87 |     0.79 |      0.37 |
1191|    0 |     258 |      502 |        0 |        0 |       0 |     432 |     447 |  1.28 |     6.24 |     6.21 |     0.79 |      0.38 |
1192|    0 |     259 |      544 |        0 |        0 |       0 |     461 |     481 |  1.38 |     8.29 |     8.04 |     0.79 |      0.39 |
1193|    0 |     260 |      492 |        0 |        0 |       0 |     417 |     438 |  1.33 |     7.53 |     7.43 |     0.78 |      0.41 |
1194|    0 |     261 |      484 |        0 |        0 |       0 |     419 |     441 |  1.34 |     7.69 |     7.66 |     0.79 |      0.39 |
1195|    0 |     262 |      515 |        0 |        0 |       0 |     429 |     446 |  1.27 |     6.56 |     6.45 |     0.79 |      0.39 |
1196|    0 |     263 |      522 |        0 |        0 |       0 |     437 |     453 |  1.27 |     6.95 |     6.79 |     0.78 |      0.4  |
1197|    0 |     264 |      487 |        0 |        0 |       0 |     399 |     425 |  1.3  |     8.89 |     8.73 |     0.78 |      0.39 |
1198|    0 |     265 |      509 |        0 |        0 |       0 |     443 |     461 |  1.16 |     7.6  |     7.65 |     0.78 |      0.39 |
1199|    0 |     266 |      511 |        0 |        0 |       0 |     439 |     457 |  1.35 |     7.61 |     7.39 |     0.79 |      0.39 |
1200|    0 |     267 |      511 |        0 |        0 |       0 |     439 |     461 |  1.32 |     7.77 |     7.81 |     0.79 |      0.37 |
1201|    0 |     268 |      558 |        0 |        0 |       0 |     482 |     497 |  1.27 |     9.28 |     9.05 |     0.78 |      0.38 |
1202|    0 |     269 |      496 |        0 |        0 |       0 |     411 |     432 |  1.24 |     8.42 |     8.1  |     0.78 |      0.4  |
1203|    0 |     270 |      515 |        0 |        0 |       0 |     438 |     453 |  1.3  |     7.89 |     7.78 |     0.79 |      0.39 |
1204|    0 |     271 |      516 |        0 |        0 |       0 |     444 |     464 |  1.07 |     6.64 |     6.51 |     0.78 |      0.39 |
1205|    0 |     272 |      503 |        0 |        0 |       0 |     429 |     448 |  1.16 |     8.31 |     8.15 |     0.78 |      0.4  |
1206|    0 |     273 |      472 |        0 |        0 |       0 |     401 |     422 |  1.13 |     7.71 |     7.5  |     0.77 |      0.41 |
1207|    0 |     274 |      539 |        0 |        0 |       0 |     461 |     474 |  1.24 |     8.99 |     8.98 |     0.78 |      0.4  |
1208|    0 |     275 |      487 |        0 |        0 |       0 |     407 |     432 |  1.21 |     9.1  |     8.78 |     0.78 |      0.39 |
1209|    0 |     276 |      510 |        0 |        0 |       0 |     432 |     454 |  1.1  |     7.57 |     7.35 |     0.76 |      0.39 |
1210|    0 |     277 |      521 |        0 |        0 |       0 |     452 |     465 |  1.08 |     7.52 |     7.36 |     0.76 |      0.41 |
1211|    0 |     278 |      494 |        0 |        0 |       0 |     400 |     422 |  1.06 |     7.7  |     7.59 |     0.77 |      0.42 |
1212|    0 |     279 |      539 |        0 |        0 |       0 |     467 |     485 |  1.09 |     7.38 |     7.25 |     0.76 |      0.39 |
1213|    0 |     280 |      503 |        0 |        0 |       0 |     435 |     447 |  1.24 |     8.78 |     8.71 |     0.78 |      0.39 |
1214|    0 |     281 |      486 |        0 |        0 |       0 |     430 |     445 |  1.02 |     7.21 |     7.23 |     0.76 |      0.42 |
1215|    0 |     282 |      514 |        0 |        0 |       0 |     436 |     451 |  1.02 |     7.75 |     7.56 |     0.76 |      0.4  |
1216|    0 |     283 |      509 |        0 |        0 |       0 |     426 |     447 |  1.05 |     7.14 |     7.03 |     0.76 |      0.41 |
1217|    0 |     284 |      522 |        0 |        0 |       0 |     461 |     473 |  1.06 |     6.56 |     6.63 |     0.76 |      0.4  |
1218|    0 |     285 |      500 |        0 |        0 |       0 |     424 |     441 |  1.11 |     7.37 |     7.34 |     0.77 |      0.4  |
1219|    0 |     286 |      505 |        0 |        0 |       0 |     428 |     445 |  1.01 |     6.49 |     6.35 |     0.76 |      0.4  |
1220|    0 |     287 |      525 |        0 |        0 |       0 |     444 |     463 |  0.97 |     7.73 |     7.6  |     0.75 |      0.42 |
1221|    0 |     288 |      496 |        0 |        0 |       0 |     417 |     438 |  0.95 |     6.51 |     6.51 |     0.75 |      0.41 |
1222|    0 |     289 |      522 |        0 |        0 |       0 |     450 |     464 |  0.97 |     7.64 |     7.47 |     0.75 |      0.41 |
1223|    0 |     290 |      495 |        0 |        0 |       0 |     426 |     438 |  1.07 |     7.72 |     7.68 |     0.77 |      0.38 |
1224|    0 |     291 |      536 |        0 |        0 |       0 |     464 |     489 |  1.04 |     8.22 |     8.29 |     0.76 |      0.39 |
1225|    0 |     292 |      493 |        0 |        0 |       0 |     412 |     435 |  0.94 |     7.92 |     7.89 |     0.74 |      0.43 |
1226|    0 |     293 |      517 |        0 |        0 |       0 |     439 |     461 |  0.98 |     7.35 |     7.25 |     0.75 |      0.39 |
1227|    0 |     294 |      501 |        0 |        0 |       0 |     419 |     439 |  0.95 |     6.78 |     6.62 |     0.76 |      0.4  |
1228|    0 |     295 |      511 |        0 |        0 |       0 |     428 |     446 |  0.94 |     7.23 |     7.04 |     0.75 |      0.41 |
1229|    0 |     296 |      486 |        0 |        0 |       0 |     419 |     437 |  0.97 |     8.02 |     7.73 |     0.74 |      0.41 |
1230|    0 |     297 |      532 |        0 |        0 |       0 |     439 |     464 |  0.91 |     6.7  |     6.53 |     0.75 |      0.4  |
1231|    0 |     298 |      509 |        0 |        0 |       0 |     422 |     443 |  0.99 |     8.03 |     7.79 |     0.75 |      0.39 |
1232|    0 |     299 |      520 |        0 |        0 |       0 |     448 |     465 |  0.94 |     8.61 |     8.38 |     0.75 |      0.4  |
1233|    0 |     300 |      473 |        0 |        0 |       0 |     395 |     410 |  0.91 |     8.63 |     8.5  |     0.75 |      0.4  |
1234|    0 |     301 |      543 |        0 |        0 |       0 |     472 |     485 |  0.94 |     7.93 |     7.77 |     0.75 |      0.39 |
1235|    0 |     302 |      514 |        0 |        0 |       0 |     432 |     450 |  0.81 |     6.6  |     6.41 |     0.74 |      0.41 |
1236|    0 |     303 |      530 |        0 |        0 |       0 |     455 |     468 |  0.96 |     8.21 |     8.08 |     0.74 |      0.42 |
1237|    0 |     304 |      476 |        0 |        0 |       0 |     397 |     410 |  0.88 |     6.97 |     7.07 |     0.73 |      0.42 |
1238|    0 |     305 |      536 |        0 |        0 |       0 |     448 |     463 |  0.93 |     6.63 |     6.57 |     0.74 |      0.44 |
1239|    0 |     306 |      494 |        0 |        0 |       0 |     424 |     440 |  0.84 |     6.53 |     6.44 |     0.74 |      0.43 |
1240|    0 |     307 |      502 |        0 |        0 |       0 |     439 |     453 |  0.88 |     6.97 |     6.88 |     0.74 |      0.4  |
1241|    0 |     308 |      498 |        0 |        0 |       0 |     424 |     440 |  0.92 |     7.76 |     7.61 |     0.74 |      0.42 |
1242|    0 |     309 |      541 |        0 |        0 |       0 |     454 |     468 |  0.83 |     7.05 |     7.02 |     0.73 |      0.42 |
1243|    0 |     310 |      508 |        0 |        0 |       0 |     433 |     455 |  0.85 |     6.84 |     6.67 |     0.73 |      0.41 |
1244|    0 |     311 |      484 |        0 |        0 |       0 |     406 |     426 |  0.88 |     8.21 |     7.98 |     0.73 |      0.43 |
1245|    0 |     312 |      508 |        0 |        0 |       0 |     450 |     471 |  0.85 |     7.14 |     6.84 |     0.73 |      0.4  |
1246|    0 |     313 |      524 |        0 |        0 |       0 |     436 |     456 |  0.9  |     8.04 |     7.8  |     0.73 |      0.42 |
1247|    0 |     314 |      508 |        0 |        0 |       0 |     440 |     456 |  0.85 |     7.52 |     7.37 |     0.74 |      0.41 |
1248|    0 |     315 |      524 |        0 |        0 |       0 |     440 |     462 |  0.78 |     6.06 |     6.11 |     0.72 |      0.43 |
1249|    0 |     316 |      509 |        0 |        0 |       0 |     438 |     456 |  0.77 |     7.84 |     7.57 |     0.72 |      0.42 |
1250|    0 |     317 |      495 |        0 |        0 |       0 |     424 |     442 |  0.85 |     7    |     6.92 |     0.73 |      0.41 |
1251|    0 |     318 |      472 |        0 |        0 |       0 |     401 |     415 |  0.92 |     8.64 |     8.46 |     0.73 |      0.4  |
1252|    0 |     319 |      548 |        0 |        0 |       0 |     465 |     490 |  0.81 |     7.19 |     7.05 |     0.73 |      0.41 |
1253|    0 |     320 |      497 |        0 |        0 |       0 |     436 |     448 |  0.81 |     6.64 |     6.53 |     0.73 |      0.42 |
1254|    0 |     321 |      517 |        0 |        0 |       0 |     438 |     457 |  0.82 |     6.91 |     6.73 |     0.73 |      0.44 |
1255|    0 |     322 |      499 |        0 |        0 |       0 |     425 |     444 |  0.78 |     7.16 |     7    |     0.72 |      0.45 |
1256|    0 |     323 |      534 |        0 |        0 |       0 |     443 |     466 |  0.72 |     5.91 |     5.83 |     0.72 |      0.47 |
1257|    0 |     324 |      484 |        0 |        0 |       0 |     415 |     432 |  0.88 |     8.74 |     8.47 |     0.74 |      0.41 |
1258|    0 |     325 |      526 |        0 |        0 |       0 |     448 |     466 |  0.88 |     8.05 |     7.9  |     0.74 |      0.41 |
1259|    0 |     326 |      503 |        0 |        0 |       0 |     430 |     450 |  0.81 |     7.57 |     7.48 |     0.72 |      0.44 |
1260|    0 |     327 |      490 |        0 |        0 |       0 |     412 |     429 |  0.79 |     7.54 |     7.3  |     0.72 |      0.43 |
1261|    0 |     328 |      532 |        0 |        0 |       0 |     458 |     474 |  0.75 |     7.12 |     7.02 |     0.72 |      0.42 |
1262|    0 |     329 |      517 |        0 |        0 |       0 |     430 |     451 |  0.75 |     6.7  |     6.56 |     0.71 |      0.44 |
1263|    0 |     330 |      529 |        0 |        0 |       0 |     455 |     475 |  0.83 |     7.21 |     7.22 |     0.73 |      0.45 |
1264|    0 |     331 |      495 |        0 |        0 |       0 |     420 |     442 |  0.8  |     7.52 |     7.46 |     0.72 |      0.44 |
1265|    0 |     332 |      493 |        0 |        0 |       0 |     417 |     436 |  0.76 |     6.15 |     6.14 |     0.72 |      0.43 |
1266|    0 |     333 |      498 |        0 |        0 |       0 |     424 |     444 |  0.76 |     6.93 |     6.85 |     0.72 |      0.43 |
1267|    0 |     334 |      515 |        0 |        0 |       0 |     453 |     469 |  0.8  |     7.49 |     7.3  |     0.72 |      0.45 |
1268|    0 |     335 |      501 |        0 |        0 |       0 |     412 |     426 |  0.72 |     6.95 |     6.91 |     0.71 |      0.44 |
1269|    0 |     336 |      530 |        0 |        0 |       0 |     456 |     470 |  0.67 |     5.66 |     5.52 |     0.71 |      0.47 |
1270|    0 |     337 |      518 |        0 |        0 |       0 |     426 |     451 |  0.8  |     7.61 |     7.36 |     0.72 |      0.45 |
1271|    0 |     338 |      498 |        0 |        0 |       0 |     428 |     448 |  0.75 |     6.75 |     6.54 |     0.72 |      0.41 |
1272|    0 |     339 |      522 |        0 |        0 |       0 |     429 |     456 |  0.78 |     7.51 |     7.18 |     0.72 |      0.45 |
1273|    0 |     340 |      486 |        0 |        0 |       0 |     420 |     436 |  0.79 |     7.18 |     7.18 |     0.72 |      0.42 |
1274|    0 |     341 |      522 |        0 |        0 |       0 |     446 |     470 |  0.79 |     7.13 |     7.1  |     0.73 |      0.4  |
1275|    0 |     342 |      492 |        0 |        0 |       0 |     426 |     451 |  0.71 |     5.88 |     5.91 |     0.71 |      0.47 |
1276|    0 |     343 |      530 |        0 |        0 |       0 |     448 |     469 |  0.7  |     6.13 |     5.93 |     0.72 |      0.42 |
1277|    0 |     344 |      497 |        0 |        0 |       0 |     423 |     443 |  0.7  |     6.09 |     6    |     0.71 |      0.44 |
1278|    0 |     345 |      520 |        0 |        0 |       0 |     451 |     468 |  0.8  |     7.28 |     7.25 |     0.72 |      0.44 |
1279|    0 |     346 |      488 |        0 |        0 |       0 |     406 |     420 |  0.7  |     6.37 |     6.23 |     0.7  |      0.47 |
1280|    0 |     347 |      537 |        0 |        0 |       0 |     451 |     466 |  0.73 |     6.35 |     6.31 |     0.71 |      0.43 |
1281|    0 |     348 |      491 |        0 |        0 |       0 |     419 |     435 |  0.77 |     7.55 |     7.4  |     0.73 |      0.41 |
1282|    0 |     349 |      509 |        0 |        0 |       0 |     430 |     457 |  0.73 |     6.92 |     6.7  |     0.72 |      0.42 |
1283|    0 |     350 |      514 |        0 |        0 |       0 |     416 |     442 |  0.67 |     6.74 |     6.53 |     0.71 |      0.47 |
1284|    0 |     351 |      525 |        0 |        0 |       0 |     458 |     476 |  0.78 |     6.98 |     6.89 |     0.72 |      0.44 |
1285|    0 |     352 |      505 |        0 |        0 |       0 |     430 |     444 |  0.75 |     7.12 |     7    |     0.72 |      0.44 |
1286|    0 |     353 |      477 |        0 |        0 |       0 |     404 |     419 |  0.7  |     6.36 |     6.56 |     0.71 |      0.44 |
1287|    0 |     354 |      516 |        0 |        0 |       0 |     450 |     469 |  0.74 |     7.64 |     7.4  |     0.72 |      0.45 |
1288|    0 |     355 |      530 |        0 |        0 |       0 |     451 |     474 |  0.66 |     5.61 |     5.74 |     0.71 |      0.47 |
1289|    0 |     356 |      512 |        2 |        0 |       0 |     443 |     467 |  0.71 |     6.75 |     6.68 |     0.71 |      0.44 |
1290|    0 |     357 |      499 |        2 |        0 |       0 |     417 |     439 |  0.73 |     7.33 |     7.06 |     0.72 |      0.42 |
1291|    0 |     358 |      543 |        0 |        0 |       0 |     463 |     487 |  0.66 |     5.93 |     5.72 |     0.7  |      0.44 |
1292|    0 |     359 |      472 |        0 |        0 |       0 |     403 |     416 |  0.72 |     6.49 |     6.42 |     0.7  |      0.48 |
1293|    0 |     360 |      488 |        4 |        0 |       0 |     422 |     436 |  0.76 |     7.79 |     7.84 |     0.73 |      0.41 |
1294|    0 |     361 |      536 |       17 |        0 |       0 |     468 |     488 |  0.77 |     8.47 |     8.88 |     0.72 |      0.43 |
1295|    0 |     362 |      480 |       15 |        0 |       0 |     413 |     429 |  0.75 |     6.48 |     6.53 |     0.72 |      0.44 |
1296|    0 |     363 |      486 |       20 |        0 |       0 |     429 |     447 |  0.69 |     6.76 |     6.82 |     0.7  |      0.46 |
1297|    0 |     364 |      510 |        0 |        0 |       0 |     442 |     458 |  0.66 |     5.98 |     5.83 |     0.71 |      0.43 |
1298|    0 |     365 |      512 |        0 |        0 |       0 |     446 |     459 |  0.72 |     7.67 |     7.49 |     0.72 |      0.42 |
1299|    0 |     366 |      516 |        0 |        0 |       0 |     420 |     442 |  0.66 |     6.36 |     6.19 |     0.7  |      0.42 |
1300|    0 |     367 |      542 |        2 |        0 |       0 |     468 |     483 |  0.73 |     7.81 |     7.7  |     0.71 |      0.45 |
1301|    0 |     368 |      541 |        0 |        0 |       0 |     471 |     480 |  0.69 |     8.04 |     7.99 |     0.71 |      0.41 |
1302|    0 |     369 |      520 |        2 |        0 |       0 |     439 |     456 |  0.64 |     6.51 |     6.48 |     0.7  |      0.45 |
1303|    0 |     370 |      473 |        0 |        0 |       0 |     407 |     420 |  0.7  |     7.57 |     7.43 |     0.72 |      0.45 |
1304|    0 |     371 |      459 |        0 |        0 |       0 |     397 |     413 |  0.69 |     5.87 |     5.72 |     0.71 |      0.46 |
1305|    0 |     372 |      524 |        0 |        0 |       0 |     445 |     458 |  0.76 |     7.72 |     7.58 |     0.72 |      0.43 |
1306|    0 |     373 |      503 |        0 |        0 |       0 |     437 |     449 |  0.72 |     7.12 |     6.99 |     0.72 |      0.41 |
1307|    0 |     374 |      507 |        2 |        0 |       0 |     432 |     449 |  0.76 |     8.31 |     8.29 |     0.71 |      0.45 |
1308|    0 |     375 |      500 |        0 |        0 |       0 |     433 |     450 |  0.69 |     6.31 |     6.36 |     0.71 |      0.43 |
1309|    0 |     376 |      508 |        0 |        0 |       0 |     423 |     448 |  0.69 |     6.24 |     6.1  |     0.71 |      0.44 |
1310|    0 |     377 |      525 |        0 |        0 |       0 |     446 |     462 |  0.59 |     5.65 |     5.53 |     0.7  |      0.45 |
1311|    0 |     378 |      515 |        0 |        0 |       0 |     435 |     451 |  0.69 |     6.32 |     6.42 |     0.7  |      0.44 |
1312|    0 |     379 |      511 |        0 |        0 |       0 |     423 |     446 |  0.68 |     5.59 |     5.53 |     0.71 |      0.46 |
1313|    0 |     380 |      536 |        0 |        0 |       0 |     461 |     480 |  0.69 |     6.58 |     6.41 |     0.71 |      0.42 |
1314|    0 |     381 |      525 |        2 |        0 |       0 |     438 |     458 |  0.69 |     7.38 |     7.21 |     0.71 |      0.46 |
1315|    0 |     382 |      520 |        0 |        0 |       0 |     427 |     452 |  0.75 |     7.18 |     7.17 |     0.72 |      0.43 |
1316|    0 |     383 |      491 |        0 |        0 |       0 |     420 |     435 |  0.64 |     6.73 |     6.61 |     0.71 |      0.41 |
1317|    0 |     384 |      500 |        0 |        0 |       0 |     419 |     435 |  0.64 |     6.12 |     5.98 |     0.71 |      0.43 |
1318|    0 |     385 |      501 |        0 |        0 |       0 |     438 |     449 |  0.65 |     6.32 |     6.41 |     0.7  |      0.46 |
1319|    0 |     386 |      497 |        0 |        0 |       0 |     428 |     451 |  0.68 |     7.64 |     7.44 |     0.71 |      0.46 |
1320|    0 |     387 |      525 |        0 |        0 |       0 |     462 |     473 |  0.73 |     7.1  |     7.04 |     0.72 |      0.44 |
1321|    0 |     388 |      499 |        0 |        0 |       0 |     431 |     443 |  0.7  |     7.2  |     7.1  |     0.71 |      0.43 |
1322|    0 |     389 |      528 |        0 |        0 |       0 |     440 |     468 |  0.73 |     8.27 |     8.09 |     0.7  |      0.45 |
1323|    0 |     390 |      488 |        0 |        0 |       0 |     421 |     436 |  0.69 |     6.73 |     6.62 |     0.71 |      0.45 |
1324|    0 |     391 |      526 |        0 |        0 |       0 |     438 |     467 |  0.68 |     6.8  |     6.63 |     0.71 |      0.43 |
1325|    0 |     392 |      522 |        0 |        0 |       0 |     444 |     459 |  0.7  |     6.69 |     6.55 |     0.7  |      0.47 |
1326|    0 |     393 |      489 |        2 |        0 |       0 |     418 |     439 |  0.67 |     6.48 |     6.37 |     0.71 |      0.46 |
1327|    0 |     394 |      542 |        0 |        0 |       0 |     465 |     473 |  0.63 |     6.09 |     6    |     0.71 |      0.46 |
1328|    0 |     395 |      496 |        0 |        0 |       0 |     429 |     445 |  0.66 |     6.48 |     6.29 |     0.71 |      0.46 |
1329|    0 |     396 |      496 |        0 |        0 |       0 |     418 |     433 |  0.61 |     6.07 |     5.86 |     0.71 |      0.45 |
1330|    0 |     397 |      523 |        0 |        0 |       0 |     459 |     473 |  0.64 |     5.92 |     5.82 |     0.7  |      0.44 |
1331|    0 |     398 |      497 |        0 |        0 |       0 |     406 |     430 |  0.66 |     6.43 |     6.3  |     0.71 |      0.45 |
1332|    0 |     399 |      505 |        0 |        0 |       0 |     424 |     444 |  0.65 |     6.78 |     6.6  |     0.71 |      0.46 |
1333|    0 |     400 |      520 |        0 |        0 |       0 |     443 |     463 |  0.71 |     7.08 |     6.91 |     0.72 |      0.44 |
1334|    0 |     401 |      502 |        0 |        0 |       0 |     430 |     448 |  0.7  |     6.84 |     6.69 |     0.71 |      0.43 |
1335|    0 |     402 |      503 |        0 |        0 |       0 |     424 |     443 |  0.69 |     7.01 |     6.88 |     0.72 |      0.44 |
1336|    0 |     403 |      505 |        0 |        0 |       0 |     438 |     455 |  0.65 |     6.21 |     6.22 |     0.71 |      0.45 |
1337|    0 |     404 |      509 |        0 |        0 |       0 |     438 |     454 |  0.71 |     7.8  |     7.64 |     0.72 |      0.42 |
1338|    0 |     405 |      518 |        0 |        0 |       0 |     446 |     458 |  0.65 |     6.57 |     6.47 |     0.71 |      0.43 |
1339|    0 |     406 |      492 |        0 |        0 |       0 |     413 |     431 |  0.68 |     6.74 |     6.67 |     0.7  |      0.43 |
1340|    0 |     407 |      530 |        0 |        0 |       0 |     454 |     475 |  0.67 |     6.41 |     6.29 |     0.7  |      0.44 |
1341|    0 |     408 |      488 |        0 |        0 |       0 |     410 |     424 |  0.72 |     7.21 |     7.17 |     0.72 |      0.43 |
1342|    0 |     409 |      541 |        0 |        0 |       0 |     460 |     479 |  0.63 |     6.59 |     6.5  |     0.7  |      0.48 |
1343|    0 |     410 |      481 |        0 |        0 |       0 |     406 |     423 |  0.7  |     6.42 |     6.43 |     0.73 |      0.4  |
1344|    0 |     411 |      540 |        0 |        0 |       0 |     461 |     479 |  0.62 |     6.62 |     6.62 |     0.69 |      0.46 |
1345|    0 |     412 |      478 |        0 |        0 |       0 |     409 |     425 |  0.66 |     6.58 |     6.59 |     0.72 |      0.41 |
1346|    0 |     413 |      542 |        0 |        0 |       0 |     456 |     475 |  0.67 |     7.23 |     7.08 |     0.7  |      0.46 |
1347|    0 |     414 |      494 |        0 |        0 |       0 |     427 |     440 |  0.68 |     7.13 |     7.12 |     0.72 |      0.41 |
1348|    0 |     415 |      522 |        0 |        0 |       0 |     446 |     472 |  0.65 |     5.69 |     5.48 |     0.71 |      0.44 |
1349|    0 |     416 |      494 |        0 |        0 |       0 |     412 |     434 |  0.72 |     6.74 |     6.72 |     0.72 |      0.43 |
1350|    0 |     417 |      530 |        0 |        0 |       0 |     450 |     466 |  0.63 |     5.9  |     5.81 |     0.7  |      0.49 |
1351|    0 |     418 |      500 |        0 |        0 |       0 |     435 |     454 |  0.7  |     6.68 |     6.83 |     0.73 |      0.43 |
1352|    0 |     419 |      533 |        0 |        0 |       0 |     454 |     470 |  0.61 |     6.09 |     5.98 |     0.69 |      0.47 |
1353|    0 |     420 |      485 |        0 |        0 |       0 |     414 |     429 |  0.71 |     7.22 |     7.33 |     0.72 |      0.42 |
1354|    0 |     421 |      535 |        0 |        0 |       0 |     450 |     479 |  0.63 |     5.81 |     5.59 |     0.7  |      0.45 |
1355|    0 |     422 |      495 |        0 |        0 |       0 |     420 |     436 |  0.68 |     6.52 |     6.4  |     0.72 |      0.43 |
1356|    0 |     423 |      509 |        0 |        0 |       0 |     427 |     442 |  0.7  |     6.68 |     6.62 |     0.7  |      0.45 |
1357|    0 |     424 |      517 |        0 |        0 |       0 |     436 |     458 |  0.66 |     7.26 |     7.02 |     0.72 |      0.44 |
1358|    0 |     425 |      492 |        0 |        0 |       0 |     425 |     442 |  0.69 |     6.97 |     6.88 |     0.72 |      0.46 |
1359|    0 |     426 |      530 |        0 |        0 |       0 |     461 |     477 |  0.67 |     6.71 |     6.64 |     0.72 |      0.44 |
1360|    0 |     427 |      504 |        0 |        0 |       0 |     434 |     455 |  0.69 |     6.85 |     6.83 |     0.71 |      0.46 |
1361|    0 |     428 |      498 |        0 |        0 |       0 |     416 |     440 |  0.64 |     6.31 |     6.11 |     0.71 |      0.44 |
1362|    0 |     429 |      501 |        0 |        0 |       0 |     421 |     443 |  0.69 |     6.56 |     6.5  |     0.71 |      0.45 |
1363|    0 |     430 |      506 |        0 |        0 |       0 |     436 |     457 |  0.65 |     5.9  |     5.86 |     0.71 |      0.45 |
1364|    0 |     431 |      531 |        0 |        0 |       0 |     449 |     472 |  0.73 |     8.81 |     8.51 |     0.73 |      0.43 |
1365|    0 |     432 |      480 |        0 |        0 |       0 |     419 |     433 |  0.61 |     6.05 |     5.93 |     0.71 |      0.43 |
1366|    0 |     433 |      525 |        0 |        0 |       0 |     450 |     466 |  0.67 |     6.37 |     6.27 |     0.72 |      0.44 |
1367|    0 |     434 |      522 |        0 |        0 |       0 |     435 |     453 |  0.65 |     6.1  |     6.22 |     0.71 |      0.43 |
1368|    0 |     435 |      487 |        0 |        0 |       0 |     422 |     436 |  0.62 |     5.53 |     5.48 |     0.7  |      0.46 |
1369|    0 |     436 |      521 |        0 |        0 |       0 |     450 |     465 |  0.65 |     6.68 |     6.51 |     0.72 |      0.45 |
1370|    0 |     437 |      497 |        0 |        0 |       0 |     414 |     434 |  0.67 |     6.6  |     6.44 |     0.72 |      0.44 |
1371|    0 |     438 |      520 |        0 |        0 |       0 |     434 |     450 |  0.65 |     6.52 |     6.29 |     0.71 |      0.43 |
1372|    0 |     439 |      529 |        0 |        0 |       0 |     459 |     481 |  0.67 |     6.59 |     6.6  |     0.7  |      0.44 |
1373|    0 |     440 |      503 |        0 |        0 |       0 |     433 |     450 |  0.7  |     7.04 |     6.91 |     0.72 |      0.42 |
1374|    0 |     441 |      512 |        0 |        0 |       0 |     432 |     453 |  0.69 |     6.77 |     6.88 |     0.71 |      0.46 |
1375|    0 |     442 |      507 |        0 |        0 |       0 |     429 |     450 |  0.68 |     6.62 |     6.41 |     0.71 |      0.41 |
1376|    0 |     443 |      507 |        0 |        0 |       0 |     421 |     440 |  0.72 |     6.43 |     6.51 |     0.73 |      0.41 |
1377|    0 |     444 |      514 |        0 |        0 |       0 |     428 |     444 |  0.66 |     6.71 |     6.59 |     0.72 |      0.45 |
1378|    0 |     445 |      487 |        0 |        0 |       0 |     406 |     423 |  0.64 |     6.71 |     6.63 |     0.72 |      0.43 |
1379|    0 |     446 |      511 |        0 |        0 |       0 |     436 |     456 |  0.64 |     6.08 |     5.95 |     0.72 |      0.42 |
1380|    0 |     447 |      480 |        0 |        0 |       0 |     407 |     429 |  0.61 |     6.05 |     5.83 |     0.71 |      0.44 |
1381|    0 |     448 |      548 |        0 |        0 |       0 |     472 |     493 |  0.75 |     8.12 |     7.95 |     0.73 |      0.43 |
1382|    0 |     449 |      499 |        0 |        0 |       0 |     423 |     442 |  0.67 |     5.88 |     6.01 |     0.72 |      0.44 |
1383|    0 |     450 |      495 |        0 |        0 |       0 |     422 |     440 |  0.72 |     6.95 |     6.82 |     0.72 |      0.41 |
1384|    0 |     451 |      537 |        0 |        0 |       0 |     456 |     478 |  0.64 |     6.12 |     6.31 |     0.71 |      0.43 |
1385|    0 |     452 |      525 |        0 |        0 |       0 |     453 |     473 |  0.69 |     7.23 |     7.06 |     0.72 |      0.42 |
1386|    0 |     453 |      523 |        0 |        0 |       0 |     442 |     463 |  0.58 |     5.27 |     5.28 |     0.7  |      0.44 |
1387|    0 |     454 |      503 |        0 |        0 |       0 |     436 |     453 |  0.61 |     5.69 |     5.55 |     0.72 |      0.44 |
1388|    0 |     455 |      518 |        0 |        0 |       0 |     436 |     459 |  0.69 |     6.23 |     6.14 |     0.72 |      0.42 |
1389|    0 |     456 |      515 |        0 |        0 |       0 |     431 |     458 |  0.68 |     6.13 |     6.1  |     0.71 |      0.44 |
1390|    0 |     457 |      463 |        0 |        0 |       0 |     397 |     415 |  0.72 |     7.19 |     7.19 |     0.72 |      0.41 |
1391|    0 |     458 |      539 |        0 |        0 |       0 |     459 |     478 |  0.71 |     7.04 |     7.07 |     0.72 |      0.43 |
1392|    0 |     459 |      471 |        0 |        0 |       0 |     400 |     424 |  0.67 |     6.37 |     6.3  |     0.71 |      0.44 |
1393|    0 |     460 |      467 |        0 |        0 |       0 |     399 |     419 |  0.68 |     6.56 |     6.96 |     0.71 |      0.46 |
1394|    0 |     461 |      509 |        0 |        0 |       0 |     436 |     454 |  0.63 |     6.01 |     5.8  |     0.71 |      0.43 |
1395|    0 |     462 |      546 |        0 |        0 |       0 |     455 |     476 |  0.71 |     6.16 |     6.28 |     0.72 |      0.41 |
1396|    0 |     463 |      544 |        0 |        0 |       0 |     468 |     486 |  0.67 |     6.88 |     6.84 |     0.71 |      0.45 |
1397|    0 |     464 |      526 |        0 |        0 |       0 |     444 |     464 |  0.65 |     6.15 |     6.07 |     0.71 |      0.42 |
1398|    0 |     465 |      515 |        0 |        0 |       0 |     447 |     463 |  0.7  |     6.68 |     6.7  |     0.72 |      0.44 |
1399|    0 |     466 |      512 |        0 |        0 |       0 |     444 |     458 |  0.67 |     7.42 |     7.28 |     0.71 |      0.42 |
1400|    0 |     467 |      522 |        0 |        0 |       0 |     436 |     458 |  0.64 |     6.14 |     6.42 |     0.71 |      0.44 |
1401|    0 |     468 |      455 |        0 |        0 |       0 |     381 |     399 |  0.72 |     7.15 |     6.95 |     0.72 |      0.43 |
1402|    0 |     469 |      560 |        0 |        0 |       0 |     481 |     500 |  0.72 |     6.43 |     6.42 |     0.73 |      0.41 |
1403|    0 |     470 |      489 |        0 |        0 |       0 |     419 |     431 |  0.76 |     7.47 |     7.58 |     0.73 |      0.42 |
1404|    0 |     471 |      448 |        0 |        0 |       0 |     386 |     402 |  0.68 |     5.78 |     5.87 |     0.71 |      0.41 |
1405|    0 |     472 |      507 |        0 |        0 |       0 |     421 |     436 |  0.64 |     6.17 |     6.14 |     0.7  |      0.42 |
1406|    0 |     473 |      579 |        0 |        0 |       0 |     499 |     516 |  0.67 |     6.76 |     6.58 |     0.72 |      0.42 |
1407|    0 |     474 |      497 |        0 |        0 |       0 |     431 |     447 |  0.64 |     5.41 |     5.36 |     0.71 |      0.42 |
1408|    0 |     475 |      535 |        0 |        0 |       0 |     459 |     473 |  0.65 |     6.39 |     6.23 |     0.71 |      0.42 |
1409|    0 |     476 |      499 |        0 |        0 |       0 |     408 |     429 |  0.68 |     6.67 |     6.56 |     0.72 |      0.46 |
1410|    0 |     477 |      504 |        0 |        0 |       0 |     422 |     437 |  0.71 |     6.61 |     6.52 |     0.72 |      0.43 |
1411|    0 |     478 |      501 |        0 |        0 |       0 |     429 |     450 |  0.71 |     7.09 |     7.09 |     0.73 |      0.42 |
1412|    0 |     479 |      519 |        0 |        0 |       0 |     451 |     469 |  0.76 |     7.16 |     7.24 |     0.72 |      0.44 |
1413|    0 |     480 |      467 |        0 |        0 |       0 |     405 |     421 |  0.72 |     6.33 |     6.23 |     0.72 |      0.44 |
1414|    0 |     481 |      497 |        0 |        0 |       0 |     425 |     449 |  0.64 |     5.49 |     5.52 |     0.7  |      0.44 |
1415|    0 |     482 |      560 |        0 |        0 |       0 |     479 |     498 |  0.73 |     6.14 |     6.14 |     0.72 |      0.45 |
1416|    0 |     483 |      510 |        0 |        0 |       0 |     419 |     438 |  0.67 |     5.43 |     5.42 |     0.71 |      0.44 |
1417|    0 |     484 |      515 |        0 |        0 |       0 |     445 |     464 |  0.68 |     6.56 |     6.4  |     0.71 |      0.45 |
1418|    0 |     485 |      513 |        0 |        0 |       0 |     431 |     453 |  0.75 |     6.79 |     6.67 |     0.72 |      0.42 |
1419|    0 |     486 |      506 |        0 |        0 |       0 |     436 |     452 |  0.69 |     6.26 |     6.21 |     0.73 |      0.41 |
1420|    0 |     487 |      506 |        0 |        0 |       0 |     435 |     460 |  0.65 |     5.52 |     5.72 |     0.73 |      0.43 |
1421|    0 |     488 |      469 |        0 |        0 |       0 |     399 |     413 |  0.73 |     6.64 |     6.6  |     0.71 |      0.46 |
1422|    0 |     489 |      507 |        0 |        0 |       0 |     427 |     441 |  0.65 |     6.05 |     5.87 |     0.7  |      0.45 |
1423|    0 |     490 |      511 |        0 |        0 |       0 |     435 |     449 |  0.69 |     5.52 |     5.41 |     0.73 |      0.44 |
1424|    0 |     491 |      547 |        0 |        0 |       0 |     462 |     480 |  0.72 |     6.78 |     6.63 |     0.71 |      0.45 |
1425|    0 |     492 |      505 |        0 |        0 |       0 |     432 |     455 |  0.66 |     6.06 |     5.99 |     0.7  |      0.44 |
1426|    0 |     493 |      503 |        0 |        0 |       0 |     429 |     446 |  0.75 |     7.41 |     7.42 |     0.73 |      0.42 |
1427|    0 |     494 |      508 |        0 |        0 |       0 |     441 |     452 |  0.71 |     6    |     5.95 |     0.73 |      0.43 |
1428|    0 |     495 |      521 |        0 |        0 |       0 |     444 |     459 |  0.72 |     7.32 |     7.17 |     0.72 |      0.41 |
1429|    0 |     496 |      474 |        0 |        0 |       0 |     403 |     421 |  0.68 |     5.48 |     5.41 |     0.71 |      0.45 |
1430|    0 |     497 |      541 |        0 |        0 |       0 |     473 |     489 |  0.71 |     6.01 |     5.88 |     0.71 |      0.44 |
1431|    0 |     498 |      523 |        0 |        0 |       0 |     438 |     456 |  0.72 |     6.66 |     6.57 |     0.72 |      0.44 |
1432|    0 |     499 |      497 |        0 |        0 |       0 |     428 |     444 |  0.67 |     5.44 |     5.33 |     0.71 |      0.45 |
1433|    0 |     500 |      517 |        0 |        0 |       0 |     434 |     450 |  0.71 |     6.11 |     5.9  |     0.7  |      0.46 |
1434|    0 |     501 |      523 |        0 |        0 |       0 |     449 |     467 |  0.75 |     6.94 |     6.84 |     0.73 |      0.41 |
1435|    0 |     502 |      490 |        0 |        0 |       0 |     427 |     439 |  0.72 |     5.94 |     5.93 |     0.72 |      0.45 |
1436|    0 |     503 |      499 |        0 |        0 |       0 |     421 |     439 |  0.72 |     6.9  |     6.79 |     0.72 |      0.45 |
1437|    0 |     504 |      480 |        0 |        0 |       0 |     407 |     425 |  0.71 |     5.9  |     5.92 |     0.72 |      0.44 |
1438|    0 |     505 |      549 |        0 |        0 |       0 |     487 |     506 |  0.73 |     6.42 |     6.34 |     0.72 |      0.44 |
1439|    0 |     506 |      499 |        0 |        0 |       0 |     423 |     442 |  0.71 |     6.93 |     6.88 |     0.71 |      0.45 |
1440|    0 |     507 |      503 |        0 |        0 |       0 |     430 |     448 |  0.75 |     7.66 |     7.51 |     0.73 |      0.41 |
1441|    0 |     508 |      544 |        0 |        0 |       0 |     464 |     485 |  0.8  |     7.05 |     7.13 |     0.73 |      0.42 |
1442|    0 |     509 |      484 |        0 |        0 |       0 |     415 |     428 |  0.73 |     6.51 |     6.46 |     0.72 |      0.45 |
1443|    0 |     510 |      516 |        0 |        0 |       0 |     441 |     458 |  0.77 |     6.26 |     6.19 |     0.73 |      0.43 |
1444|    0 |     511 |      487 |        0 |        0 |       0 |     420 |     439 |  0.72 |     6.07 |     5.98 |     0.72 |      0.45 |
1445|    0 |     512 |      521 |        0 |        0 |       0 |     453 |     473 |  0.71 |     5.5  |     5.55 |     0.71 |      0.42 |
1446|    0 |     513 |      508 |        0 |        0 |       0 |     434 |     447 |  0.77 |     6.38 |     6.26 |     0.72 |      0.43 |
1447|    0 |     514 |      535 |        0 |        0 |       0 |     458 |     474 |  0.78 |     6.32 |     6.48 |     0.72 |      0.44 |
1448|    0 |     515 |      491 |        0 |        0 |       0 |     432 |     450 |  0.77 |     6.31 |     6.37 |     0.73 |      0.43 |
1449|    0 |     516 |      493 |        0 |        0 |       0 |     418 |     441 |  0.78 |     6.95 |     6.76 |     0.72 |      0.43 |
1450|    0 |     517 |      526 |        0 |        0 |       0 |     434 |     450 |  0.79 |     6.44 |     6.39 |     0.73 |      0.41 |
1451|    0 |     518 |      504 |        0 |        0 |       0 |     435 |     456 |  0.8  |     7.13 |     7.07 |     0.72 |      0.43 |
1452|    0 |     519 |      533 |        0 |        0 |       0 |     464 |     482 |  0.79 |     7.02 |     6.93 |     0.72 |      0.44 |
1453|    0 |     520 |      508 |        0 |        0 |       0 |     413 |     433 |  0.77 |     6.81 |     6.62 |     0.73 |      0.41 |
1454|    0 |     521 |      520 |        0 |        0 |       0 |     436 |     454 |  0.81 |     6.46 |     6.38 |     0.73 |      0.43 |
1455|    0 |     522 |      484 |        1 |        0 |       0 |     403 |     424 |  0.75 |     6.09 |     6.13 |     0.72 |      0.43 |
1456|    0 |     523 |      503 |        0 |        0 |       0 |     438 |     455 |  0.77 |     5.89 |     5.78 |     0.73 |      0.42 |
1457|    0 |     524 |      521 |        0 |        0 |       0 |     444 |     462 |  0.81 |     6.22 |     6.14 |     0.73 |      0.44 |
1458|    0 |     525 |      518 |        0 |        0 |       0 |     448 |     468 |  0.8  |     5.88 |     5.79 |     0.73 |      0.44 |
1459|    0 |     526 |      515 |        0 |        0 |       0 |     448 |     466 |  0.78 |     6.55 |     6.44 |     0.73 |      0.44 |
1460|    0 |     527 |      493 |        0 |        0 |       0 |     418 |     443 |  0.76 |     5.92 |     5.85 |     0.73 |      0.43 |
1461|    0 |     528 |      501 |        0 |        0 |       0 |     419 |     440 |  0.85 |     6.57 |     6.46 |     0.74 |      0.4  |
1462|    0 |     529 |      512 |        2 |        0 |       0 |     452 |     468 |  0.82 |     7    |     6.89 |     0.72 |      0.42 |
1463|    0 |     530 |      514 |        0 |        0 |       0 |     436 |     455 |  0.74 |     6.09 |     6.09 |     0.72 |      0.43 |
1464|    0 |     531 |      510 |        2 |        0 |       0 |     439 |     464 |  0.85 |     6.39 |     6.29 |     0.73 |      0.41 |
1465|    0 |     532 |      521 |        0 |        0 |       0 |     454 |     466 |  0.85 |     7.3  |     7.21 |     0.74 |      0.4  |
1466|    0 |     533 |      514 |        0 |        0 |       0 |     437 |     450 |  0.84 |     6.15 |     6.18 |     0.72 |      0.45 |
1467|    0 |     534 |      483 |        0 |        0 |       0 |     410 |     430 |  0.84 |     7.17 |     6.99 |     0.73 |      0.41 |
1468|    0 |     535 |      516 |        0 |        0 |       0 |     427 |     449 |  0.81 |     6.68 |     6.43 |     0.73 |      0.42 |
1469|    0 |     536 |      502 |        0 |        0 |       0 |     434 |     453 |  0.86 |     6.76 |     6.64 |     0.73 |      0.41 |
1470|    0 |     537 |      512 |        0 |        0 |       0 |     435 |     453 |  0.79 |     6.21 |     6.06 |     0.73 |      0.42 |
1471|    0 |     538 |      511 |        2 |        0 |       0 |     430 |     451 |  0.79 |     6.34 |     6.21 |     0.74 |      0.41 |
1472|    0 |     539 |      506 |        0 |        0 |       0 |     430 |     450 |  0.87 |     6.82 |     6.97 |     0.73 |      0.41 |
1473|    0 |     540 |      501 |        0 |        0 |       0 |     427 |     442 |  0.88 |     6.33 |     6.24 |     0.73 |      0.43 |
1474|    0 |     541 |      518 |        8 |        0 |       0 |     446 |     460 |  0.87 |     6.43 |     6.32 |     0.74 |      0.41 |
1475|    0 |     542 |      504 |       28 |        0 |       0 |     451 |     468 |  0.9  |     7.47 |     7.62 |     0.74 |      0.41 |
1476|    0 |     543 |      492 |       16 |        0 |       0 |     426 |     442 |  0.83 |     5.89 |     6.09 |     0.73 |      0.43 |
1477|    0 |     544 |      509 |       10 |        0 |       0 |     435 |     460 |  0.86 |     6.76 |     6.56 |     0.74 |      0.42 |
1478|    0 |     545 |      519 |        2 |        0 |       0 |     443 |     461 |  0.92 |     6.53 |     6.45 |     0.74 |      0.4  |
1479|    0 |     546 |      490 |        0 |        0 |       0 |     415 |     433 |  0.84 |     6.02 |     5.86 |     0.73 |      0.42 |
1480|    0 |     547 |      530 |        0 |        0 |       0 |     442 |     464 |  0.88 |     6.72 |     6.69 |     0.74 |      0.41 |
1481|    0 |     548 |      471 |        2 |        0 |       0 |     408 |     426 |  0.86 |     6.24 |     6.18 |     0.73 |      0.42 |
1482|    0 |     549 |      510 |        0 |        0 |       0 |     440 |     458 |  0.9  |     6.93 |     6.8  |     0.74 |      0.42 |
1483|    0 |     550 |      530 |        0 |        0 |       0 |     438 |     459 |  0.93 |     8.48 |     8.22 |     0.74 |      0.39 |
1484|    0 |     551 |      503 |        0 |        0 |       0 |     434 |     451 |  0.95 |     6.72 |     6.55 |     0.74 |      0.42 |
1485|    0 |     552 |      536 |        0 |        0 |       0 |     459 |     481 |  0.88 |     6.34 |     6.23 |     0.74 |      0.43 |
1486|    0 |     553 |      501 |        0 |        0 |       0 |     416 |     435 |  0.88 |     6.03 |     6.03 |     0.75 |      0.4  |
1487|    0 |     554 |      497 |        0 |        0 |       0 |     427 |     445 |  0.91 |     6.76 |     6.68 |     0.75 |      0.4  |
1488|    0 |     555 |      519 |        0 |        0 |       0 |     444 |     459 |  1.02 |     8.13 |     8.15 |     0.75 |      0.41 |
1489|    0 |     556 |      505 |        0 |        0 |       0 |     431 |     449 |  0.97 |     7.39 |     7.29 |     0.75 |      0.41 |
1490|    0 |     557 |      497 |        2 |        0 |       0 |     424 |     441 |  0.98 |     7.43 |     7.23 |     0.75 |      0.39 |
1491|    0 |     558 |      511 |        2 |        0 |       0 |     427 |     451 |  0.87 |     6.58 |     6.46 |     0.75 |      0.4  |
1492|    0 |     559 |      508 |        0 |        0 |       0 |     422 |     442 |  0.94 |     6.74 |     6.6  |     0.74 |      0.42 |
1493|    0 |     560 |      504 |        0 |        0 |       0 |     441 |     458 |  0.94 |     7.12 |     6.84 |     0.75 |      0.39 |
1494|    0 |     561 |      507 |        0 |        0 |       0 |     442 |     459 |  0.95 |     6.67 |     6.63 |     0.75 |      0.4  |
1495|    0 |     562 |      532 |        0 |        0 |       0 |     453 |     473 |  1    |     6.77 |     6.68 |     0.76 |      0.4  |
1496|    0 |     563 |      504 |        0 |        0 |       0 |     422 |     441 |  1.03 |     8.15 |     7.9  |     0.75 |      0.4  |
1497|    0 |     564 |      500 |        0 |        0 |       0 |     426 |     449 |  0.98 |     6.47 |     6.32 |     0.75 |      0.43 |
1498|    0 |     565 |      509 |        0 |        0 |       0 |     432 |     457 |  0.97 |     7.01 |     7.16 |     0.75 |      0.4  |
1499|    0 |     566 |      536 |        0 |        0 |       0 |     461 |     479 |  0.96 |     6.49 |     6.29 |     0.76 |      0.39 |
1500|    0 |     567 |      464 |        0 |        0 |       0 |     399 |     420 |  1.06 |     7.61 |     7.44 |     0.76 |      0.41 |
1501|    0 |     568 |      509 |        0 |        0 |       0 |     424 |     449 |  1.02 |     6.84 |     6.79 |     0.75 |      0.4  |
1502|    0 |     569 |      509 |        0 |        0 |       0 |     427 |     450 |  1.02 |     7.71 |     7.35 |     0.76 |      0.4  |
1503|    0 |     570 |      530 |        0 |        0 |       0 |     447 |     465 |  1.1  |     8.15 |     8.05 |     0.76 |      0.41 |
1504|    0 |     571 |      496 |        0 |        0 |       0 |     423 |     445 |  1.06 |     6.71 |     6.88 |     0.76 |      0.43 |
1505|    0 |     572 |      532 |        0 |        0 |       0 |     445 |     468 |  1    |     5.98 |     6    |     0.76 |      0.4  |
1506|    0 |     573 |      498 |        0 |        0 |       0 |     431 |     452 |  1.14 |     7.77 |     7.82 |     0.77 |      0.39 |
1507|    0 |     574 |      500 |        0 |        0 |       0 |     408 |     432 |  1.01 |     6.11 |     5.9  |     0.76 |      0.42 |
1508|    0 |     575 |      505 |        0 |        0 |       0 |     430 |     445 |  1.15 |     8.01 |     7.82 |     0.77 |      0.4  |
1509|    0 |     576 |      502 |        0 |        0 |       0 |     441 |     455 |  1.04 |     6.33 |     6.38 |     0.76 |      0.4  |
1510|    0 |     577 |      516 |        0 |        0 |       0 |     432 |     459 |  1.1  |     7.19 |     7.02 |     0.77 |      0.38 |
1511|    0 |     578 |      497 |        0 |        0 |       0 |     411 |     428 |  1.12 |     7.35 |     7.32 |     0.76 |      0.41 |
1512|    0 |     579 |      531 |        0 |        0 |       0 |     463 |     483 |  1.15 |     6.38 |     6.73 |     0.77 |      0.41 |
1513|    0 |     580 |      483 |        0 |        0 |       0 |     421 |     428 |  1.04 |     5.93 |     5.92 |     0.76 |      0.42 |
1514|    0 |     581 |      533 |        0 |        0 |       0 |     461 |     479 |  1.21 |     8.1  |     7.99 |     0.78 |      0.4  |
1515|    0 |     582 |      504 |        0 |        0 |       0 |     423 |     449 |  1.19 |     8.52 |     8.25 |     0.77 |      0.42 |
1516|    0 |     583 |      498 |        0 |        0 |       0 |     424 |     442 |  1.16 |     7.41 |     7.29 |     0.78 |      0.4  |
1517|    0 |     584 |      525 |        0 |        0 |       0 |     440 |     458 |  1.23 |     7.65 |     7.56 |     0.77 |      0.4  |
1518|    0 |     585 |      505 |        0 |        0 |       0 |     436 |     450 |  1.26 |     7.17 |     7.03 |     0.78 |      0.4  |
1519|    0 |     586 |      517 |        0 |        0 |       0 |     433 |     456 |  1.13 |     6.1  |     6.23 |     0.77 |      0.41 |
1520|    0 |     587 |      496 |        0 |        0 |       0 |     428 |     442 |  1.33 |     8.49 |     8.39 |     0.79 |      0.38 |
1521|    0 |     588 |      513 |        0 |        0 |       0 |     439 |     453 |  1.22 |     7.78 |     7.88 |     0.78 |      0.37 |
1522|    0 |     589 |      510 |        0 |        0 |       0 |     438 |     460 |  1.34 |     8.37 |     8.4  |     0.79 |      0.39 |
1523|    0 |     590 |      507 |        0 |        0 |       0 |     440 |     463 |  1.25 |     7.65 |     7.43 |     0.78 |      0.38 |
1524|    0 |     591 |      508 |        0 |        0 |       0 |     438 |     452 |  1.25 |     6.6  |     6.49 |     0.79 |      0.4  |
1525|    0 |     592 |      496 |        0 |        0 |       0 |     425 |     439 |  1.3  |     8.12 |     8.07 |     0.78 |      0.39 |
1526|    0 |     593 |      524 |        0 |        0 |       0 |     438 |     459 |  1.39 |     8.25 |     8.14 |     0.79 |      0.38 |
1527|    0 |     594 |      506 |        0 |        0 |       0 |     435 |     455 |  1.23 |     6.77 |     6.63 |     0.78 |      0.4  |
1528|    0 |     595 |      525 |        0 |        0 |       0 |     442 |     460 |  1.32 |     7.1  |     7.06 |     0.79 |      0.39 |
1529|    0 |     596 |      487 |        0 |        0 |       0 |     418 |     438 |  1.26 |     6.87 |     6.64 |     0.78 |      0.39 |
1530|    0 |     597 |      504 |        0 |        0 |       0 |     430 |     449 |  1.48 |     9.76 |     9.67 |     0.8  |      0.38 |
1531|    0 |     598 |      504 |        0 |        0 |       0 |     431 |     447 |  1.42 |     7.86 |     7.72 |     0.79 |      0.39 |
1532|    0 |     599 |      522 |        0 |        0 |       0 |     439 |     456 |  1.31 |     6.19 |     6.14 |     0.79 |      0.38 |
1533|    0 |     600 |      514 |        0 |        0 |       0 |     457 |     471 |  1.29 |     8.25 |     8.06 |     0.79 |      0.37 |
1534|    0 |     601 |      527 |        0 |        0 |       0 |     456 |     474 |  1.45 |     9.29 |     9.02 |     0.8  |      0.39 |
1535|    0 |     602 |      485 |        0 |        0 |       0 |     413 |     427 |  1.32 |     8.23 |     8.06 |     0.79 |      0.39 |
1536|    0 |     603 |      514 |        0 |        0 |       0 |     442 |     460 |  1.54 |     9.02 |     8.95 |     0.8  |      0.38 |
1537|    0 |     604 |      520 |        0 |        0 |       0 |     430 |     452 |  1.34 |     7.45 |     7.49 |     0.79 |      0.39 |
1538|    0 |     605 |      512 |        0 |        0 |       0 |     431 |     449 |  1.46 |     6.89 |     6.74 |     0.8  |      0.38 |
1539|    0 |     606 |      510 |        0 |        0 |       0 |     428 |     454 |  1.35 |     7.38 |     7.21 |     0.79 |      0.39 |
1540|    0 |     607 |      509 |        0 |        0 |       0 |     432 |     455 |  1.39 |     8.23 |     8.18 |     0.79 |      0.39 |
1541|    0 |     608 |      493 |        0 |        0 |       0 |     414 |     438 |  1.42 |     8.23 |     8    |     0.8  |      0.36 |
1542|    0 |     609 |      524 |        0 |        0 |       0 |     450 |     466 |  1.48 |     8.06 |     7.88 |     0.8  |      0.39 |
1543|    0 |     610 |      490 |        0 |        0 |       0 |     428 |     445 |  1.4  |     9.16 |     8.99 |     0.79 |      0.39 |
1544|    0 |     611 |      530 |        0 |        0 |       0 |     455 |     464 |  1.39 |     7.9  |     7.89 |     0.79 |      0.4  |
1545|    0 |     612 |      489 |        0 |        0 |       0 |     420 |     436 |  1.31 |     6.03 |     6.25 |     0.79 |      0.39 |
1546|    0 |     613 |      495 |        0 |        0 |       0 |     422 |     431 |  1.37 |     7.33 |     7.32 |     0.8  |      0.37 |
1547|    0 |     614 |      520 |        0 |        0 |       0 |     449 |     473 |  1.45 |     8.23 |     8.06 |     0.79 |      0.39 |
1548|    0 |     615 |      493 |        0 |        0 |       0 |     431 |     446 |  1.37 |     7.09 |     6.94 |     0.79 |      0.37 |
1549|    0 |     616 |      528 |        0 |        0 |       0 |     444 |     471 |  1.35 |     7.8  |     7.73 |     0.79 |      0.37 |
1550|    0 |     617 |      525 |        0 |        0 |       0 |     443 |     465 |  1.4  |     8.2  |     8.16 |     0.79 |      0.4  |
1551|    0 |     618 |      500 |        0 |        0 |       0 |     415 |     445 |  1.36 |     7.65 |     7.54 |     0.79 |      0.38 |
1552|    0 |     619 |      527 |        0 |        0 |       0 |     454 |     476 |  1.39 |     8.12 |     7.88 |     0.79 |      0.39 |
1553|    0 |     620 |      503 |        0 |        0 |       0 |     429 |     439 |  1.34 |     7.93 |     7.97 |     0.79 |      0.39 |
1554|    0 |     621 |      485 |        0 |        0 |       0 |     415 |     435 |  1.33 |     7.18 |     7.1  |     0.79 |      0.41 |
1555|    0 |     622 |      503 |        0 |        0 |       0 |     427 |     439 |  1.28 |     7.03 |     6.94 |     0.79 |      0.41 |
1556|    0 |     623 |      516 |        0 |        0 |       0 |     440 |     456 |  1.29 |     7.56 |     7.36 |     0.78 |      0.39 |
1557|    0 |     624 |      500 |        0 |        0 |       0 |     417 |     443 |  1.31 |     8.65 |     8.5  |     0.79 |      0.38 |
1558|    0 |     625 |      503 |        0 |        0 |       0 |     430 |     453 |  1.21 |     8.33 |     7.96 |     0.78 |      0.39 |
1559|    0 |     626 |      529 |        0 |        0 |       0 |     447 |     465 |  1.25 |     6.85 |     6.64 |     0.78 |      0.41 |
1560|    0 |     627 |      522 |        0 |        0 |       0 |     435 |     467 |  1.38 |     9.21 |     8.87 |     0.79 |      0.37 |
1561|    0 |     628 |      508 |        0 |        0 |       0 |     432 |     450 |  1.3  |     8.25 |     8.01 |     0.79 |      0.39 |
1562|    0 |     629 |      504 |        0 |        0 |       0 |     433 |     446 |  1.23 |     8.81 |     8.77 |     0.77 |      0.41 |
1563|    0 |     630 |      514 |        0 |        0 |       0 |     439 |     454 |  1.28 |     7.5  |     7.36 |     0.78 |      0.4  |
1564|    0 |     631 |      515 |        0 |        0 |       0 |     431 |     449 |  1.1  |     6.34 |     6.15 |     0.78 |      0.38 |
1565|    0 |     632 |      519 |        0 |        0 |       0 |     446 |     468 |  1.19 |     9.43 |     9.26 |     0.77 |      0.41 |
1566|    0 |     633 |      483 |        0 |        0 |       0 |     419 |     432 |  1.16 |     7.97 |     7.84 |     0.77 |      0.4  |
1567|    0 |     634 |      510 |        0 |        0 |       0 |     440 |     460 |  1.21 |     7.61 |     7.55 |     0.77 |      0.4  |
1568|    0 |     635 |      483 |        0 |        0 |       0 |     403 |     420 |  1.23 |     9.51 |     9.24 |     0.77 |      0.4  |
1569|    0 |     636 |      529 |        0 |        0 |       0 |     443 |     461 |  1.13 |     7.24 |     7.13 |     0.77 |      0.41 |
1570|    0 |     637 |      514 |        0 |        0 |       0 |     451 |     467 |  1.08 |     7.75 |     7.51 |     0.76 |      0.41 |
1571|    0 |     638 |      493 |        0 |        0 |       0 |     415 |     431 |  1.11 |     8.29 |     8.03 |     0.76 |      0.43 |
1572|    0 |     639 |      538 |        0 |        0 |       0 |     448 |     469 |  1.11 |     6.89 |     6.74 |     0.76 |      0.42 |
1573|    0 |     640 |      507 |        0 |        0 |       0 |     445 |     457 |  1.24 |     9.42 |     9.18 |     0.77 |      0.39 |
1574|    0 |     641 |      476 |        0 |        0 |       0 |     409 |     430 |  1.01 |     7.77 |     7.39 |     0.76 |      0.42 |
1575|    0 |     642 |      530 |        0 |        0 |       0 |     452 |     471 |  1.03 |     7.66 |     7.58 |     0.75 |      0.44 |
1576|    0 |     643 |      500 |        0 |        0 |       0 |     412 |     435 |  1.04 |     7    |     6.77 |     0.76 |      0.4  |
1577|    0 |     644 |      521 |        0 |        0 |       0 |     452 |     469 |  1.1  |     6.92 |     6.94 |     0.76 |      0.41 |
1578|    0 |     645 |      514 |        0 |        0 |       0 |     427 |     452 |  1.14 |     7.31 |     7.25 |     0.77 |      0.39 |
1579|    0 |     646 |      486 |        0 |        0 |       0 |     413 |     429 |  1    |     6.9  |     6.68 |     0.75 |      0.42 |
1580|    0 |     647 |      536 |        0 |        0 |       0 |     449 |     465 |  1.03 |     7.76 |     7.64 |     0.75 |      0.42 |
1581|    0 |     648 |      485 |        0 |        0 |       0 |     407 |     426 |  0.97 |     6.87 |     6.59 |     0.75 |      0.42 |
1582|    0 |     649 |      506 |        0 |        0 |       0 |     443 |     455 |  1.02 |     8.04 |     7.91 |     0.75 |      0.41 |
1583|    0 |     650 |      494 |        0 |        0 |       0 |     422 |     439 |  1.04 |     7.23 |     7.08 |     0.75 |      0.39 |
1584|    0 |     651 |      520 |        0 |        0 |       0 |     456 |     473 |  1.04 |     8.13 |     8.53 |     0.76 |      0.41 |
1585|    0 |     652 |      511 |        0 |        0 |       0 |     433 |     455 |  0.96 |     8.52 |     8.17 |     0.74 |      0.42 |
1586|    0 |     653 |      507 |        0 |        0 |       0 |     428 |     440 |  1.01 |     7.82 |     7.61 |     0.75 |      0.41 |
1587|    0 |     654 |      525 |        0 |        0 |       0 |     443 |     463 |  0.96 |     7.41 |     7.35 |     0.75 |      0.41 |
1588|    0 |     655 |      489 |        0 |        0 |       0 |     426 |     440 |  0.94 |     6.61 |     6.64 |     0.74 |      0.43 |
1589|    0 |     656 |      497 |        0 |        0 |       0 |     422 |     436 |  0.96 |     7.18 |     7.13 |     0.74 |      0.41 |
1590|    0 |     657 |      518 |        0 |        0 |       0 |     432 |     455 |  0.91 |     6.84 |     6.66 |     0.74 |      0.4  |
1591|    0 |     658 |      516 |        0 |        0 |       0 |     440 |     456 |  0.98 |     7.83 |     7.8  |     0.74 |      0.4  |
1592|    0 |     659 |      521 |        0 |        0 |       0 |     443 |     468 |  0.96 |     9    |     8.54 |     0.74 |      0.42 |
1593|    0 |     660 |      482 |        0 |        0 |       0 |     408 |     421 |  0.93 |     8.25 |     8.22 |     0.74 |      0.39 |
1594|    0 |     661 |      535 |        0 |        0 |       0 |     475 |     491 |  0.96 |     8.22 |     8.08 |     0.74 |      0.43 |
1595|    0 |     662 |      509 |        0 |        0 |       0 |     434 |     450 |  0.81 |     5.38 |     5.35 |     0.73 |      0.4  |
1596|    0 |     663 |      513 |        0 |        0 |       0 |     444 |     459 |  0.96 |     8.4  |     8.25 |     0.73 |      0.42 |
1597|    0 |     664 |      487 |        0 |        0 |       0 |     418 |     428 |  0.93 |     7.24 |     7.35 |     0.74 |      0.43 |
1598|    0 |     665 |      529 |        0 |        0 |       0 |     453 |     469 |  0.94 |     7.22 |     7.02 |     0.73 |      0.41 |
1599|    0 |     666 |      509 |        0 |        0 |       0 |     436 |     454 |  0.84 |     6.34 |     6.27 |     0.73 |      0.42 |
1600|    0 |     667 |      510 |        0 |        0 |       0 |     446 |     462 |  0.86 |     6.68 |     6.47 |     0.74 |      0.41 |
1601|    0 |     668 |      494 |        0 |        0 |       0 |     419 |     436 |  0.96 |     8.39 |     8.27 |     0.74 |      0.44 |
1602|    0 |     669 |      520 |        0 |        0 |       0 |     443 |     457 |  0.81 |     6.23 |     6.16 |     0.73 |      0.41 |
1603|    0 |     670 |      513 |        0 |        0 |       0 |     432 |     448 |  0.85 |     6.66 |     6.68 |     0.73 |      0.43 |
1604|    0 |     671 |      483 |        0 |        0 |       0 |     409 |     426 |  0.91 |     8.38 |     8.27 |     0.73 |      0.41 |
1605|    0 |     672 |      502 |        0 |        0 |       0 |     447 |     463 |  0.87 |     7.17 |     6.98 |     0.73 |      0.4  |
1606|    0 |     673 |      538 |        1 |        0 |       0 |     465 |     481 |  0.9  |     7.71 |     7.53 |     0.73 |      0.42 |
1607|    0 |     674 |      502 |        0 |        0 |       0 |     425 |     440 |  0.85 |     7.84 |     7.73 |     0.73 |      0.41 |
1608|    0 |     675 |      532 |        0 |        0 |       0 |     454 |     471 |  0.83 |     7.22 |     7.04 |     0.72 |      0.41 |
1609|    0 |     676 |      496 |        1 |        0 |       0 |     419 |     430 |  0.78 |     7.19 |     7.06 |     0.72 |      0.43 |
1610|    0 |     677 |      504 |        0 |        0 |       0 |     427 |     447 |  0.87 |     7.81 |     7.76 |     0.73 |      0.42 |
1611|    0 |     678 |      475 |        0 |        0 |       0 |     399 |     416 |  0.89 |     8.11 |     8.03 |     0.73 |      0.41 |
1612|    0 |     679 |      541 |        0 |        0 |       0 |     458 |     476 |  0.85 |     7.29 |     7.15 |     0.74 |      0.41 |
1613|    0 |     680 |      503 |        0 |        0 |       0 |     426 |     450 |  0.84 |     7.24 |     6.98 |     0.73 |      0.41 |
1614|    0 |     681 |      526 |        0 |        0 |       0 |     445 |     470 |  0.84 |     7.01 |     6.75 |     0.73 |      0.43 |
1615|    0 |     682 |      474 |        0 |        0 |       0 |     383 |     407 |  0.82 |     7.37 |     7.3  |     0.72 |      0.42 |
1616|    0 |     683 |      571 |        0 |        0 |       0 |     476 |     501 |  0.75 |     6.83 |     6.85 |     0.71 |      0.45 |
1617|    0 |     684 |      451 |        0 |        0 |       0 |     390 |     404 |  0.94 |     9.59 |     9.37 |     0.75 |      0.4  |
1618|    0 |     685 |      523 |        0 |        0 |       0 |     450 |     462 |  0.85 |     7.44 |     7.3  |     0.74 |      0.43 |
1619|    0 |     686 |      507 |        0 |        0 |       0 |     436 |     460 |  0.83 |     7.51 |     7.33 |     0.73 |      0.42 |
1620|    0 |     687 |      503 |        0 |        0 |       0 |     417 |     438 |  0.79 |     7.79 |     7.49 |     0.72 |      0.42 |
1621|    0 |     688 |      500 |        0 |        0 |       0 |     422 |     442 |  0.8  |     7.36 |     7.17 |     0.72 |      0.44 |
1622|    0 |     689 |      561 |        0 |        0 |       0 |     471 |     488 |  0.74 |     6.74 |     6.62 |     0.7  |      0.47 |
1623|    0 |     690 |      523 |        0 |        0 |       0 |     454 |     477 |  0.82 |     7.68 |     7.59 |     0.73 |      0.42 |
1624|    0 |     691 |      458 |        0 |        0 |       0 |     406 |     420 |  0.8  |     7.01 |     6.79 |     0.72 |      0.42 |
1625|    0 |     692 |      505 |        0 |        0 |       0 |     415 |     444 |  0.78 |     7.18 |     6.98 |     0.72 |      0.43 |
1626|    0 |     693 |      498 |        0 |        0 |       0 |     435 |     448 |  0.78 |     7.28 |     7.33 |     0.73 |      0.41 |
1627|    0 |     694 |      528 |        0 |        0 |       0 |     456 |     473 |  0.79 |     7.15 |     6.95 |     0.72 |      0.42 |
1628|    0 |     695 |      505 |        0 |        0 |       0 |     409 |     430 |  0.73 |     7.07 |     6.78 |     0.72 |      0.42 |
1629|    0 |     696 |      534 |        0 |        0 |       0 |     464 |     478 |  0.7  |     6.72 |     6.73 |     0.71 |      0.46 |
1630|    0 |     697 |      506 |        0 |        0 |       0 |     413 |     428 |  0.86 |     8.03 |     7.94 |     0.73 |      0.41 |
1631|    0 |     698 |      505 |        1 |        0 |       0 |     437 |     456 |  0.78 |     7.18 |     7.09 |     0.71 |      0.44 |
1632|    0 |     699 |      494 |        0 |        0 |       0 |     420 |     433 |  0.82 |     6.97 |     7.15 |     0.73 |      0.45 |
1633|    0 |     700 |      487 |        0 |        0 |       0 |     408 |     429 |  0.78 |     7.44 |     7.26 |     0.72 |      0.43 |
1634|    0 |     701 |      536 |        0 |        0 |       0 |     460 |     479 |  0.79 |     7.24 |     7.11 |     0.73 |      0.44 |
1635|    0 |     702 |      511 |        0 |        0 |       0 |     454 |     469 |  0.69 |     6.14 |     6.06 |     0.71 |      0.44 |
1636|    0 |     703 |      525 |        0 |        0 |       0 |     454 |     473 |  0.73 |     6.58 |     6.38 |     0.72 |      0.42 |
1637|    0 |     704 |      488 |        0 |        0 |       0 |     414 |     434 |  0.73 |     6.15 |     6.04 |     0.72 |      0.42 |
1638|    0 |     705 |      500 |        1 |        0 |       0 |     437 |     452 |  0.79 |     7.45 |     7.39 |     0.72 |      0.42 |
1639|    0 |     706 |      496 |        0 |        0 |       0 |     396 |     420 |  0.73 |     6.92 |     6.67 |     0.72 |      0.44 |
1640|    0 |     707 |      530 |        0 |        0 |       0 |     450 |     466 |  0.72 |     6.88 |     6.96 |     0.71 |      0.45 |
1641|    0 |     708 |      516 |        1 |        0 |       0 |     449 |     462 |  0.78 |     7.09 |     6.92 |     0.73 |      0.4  |
1642|    0 |     709 |      516 |        0 |        0 |       0 |     441 |     457 |  0.72 |     7.37 |     7.29 |     0.71 |      0.47 |
1643|    0 |     710 |      525 |        0 |        0 |       0 |     435 |     464 |  0.71 |     6.62 |     6.49 |     0.71 |      0.46 |
1644|    0 |     711 |      504 |        0 |        0 |       0 |     426 |     445 |  0.82 |     7.95 |     8.03 |     0.73 |      0.43 |
1645|    0 |     712 |      499 |        1 |        0 |       0 |     417 |     442 |  0.77 |     7.6  |     7.39 |     0.72 |      0.44 |
1646|    0 |     713 |      467 |        3 |        0 |       0 |     402 |     420 |  0.73 |     7.65 |     7.44 |     0.73 |      0.41 |
1647|    0 |     714 |      517 |        0 |        0 |       0 |     448 |     458 |  0.75 |     8.03 |     7.9  |     0.73 |      0.44 |
1648|    0 |     715 |      516 |        1 |        0 |       0 |     441 |     464 |  0.7  |     6.26 |     6.2  |     0.72 |      0.44 |
1649|    0 |     716 |      517 |        0 |        0 |       0 |     442 |     460 |  0.74 |     7.39 |     7.32 |     0.72 |      0.43 |
1650|    0 |     717 |      539 |        4 |        0 |       0 |     461 |     480 |  0.67 |     6.71 |     6.64 |     0.72 |      0.43 |
1651|    0 |     718 |      525 |        5 |        0 |       0 |     447 |     470 |  0.73 |     7.15 |     6.97 |     0.71 |      0.44 |
1652|    0 |     719 |      449 |       11 |        0 |       0 |     400 |     415 |  0.71 |     6.16 |     6.1  |     0.71 |      0.46 |
1653|    0 |     720 |      272 |      207 |        0 |       0 |     406 |     421 |  0.76 |     7.95 |     8.42 |     0.73 |      0.49 |
1654+------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------+
1655
1656 Summary vs resolution
1657+------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------+
1658|   ID |   d min |   # full |   # part |   # over |   # ice |   # sum |   # prf |   Ibg |   I/sigI |   I/sigI |   CC prf |   RMSD XY |
1659|      |         |          |          |          |         |         |         |       |    (sum) |    (prf) |          |           |
1660|------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------|
1661|    0 |    1.21 |      380 |        3 |        0 |       0 |     195 |     319 |  0.08 |     0.27 |     0.19 |     0.5  |      0.97 |
1662|    0 |    1.23 |     1332 |       10 |        0 |       0 |     952 |    1228 |  0.09 |     0.26 |     0.22 |     0.51 |      0.92 |
1663|    0 |    1.25 |     3233 |       22 |        0 |       0 |    2606 |    2965 |  0.1  |     0.27 |     0.24 |     0.52 |      0.87 |
1664|    0 |    1.28 |     5312 |       39 |        0 |       0 |    4368 |    4822 |  0.12 |     0.32 |     0.28 |     0.53 |      0.8  |
1665|    0 |    1.3  |     7648 |       51 |        0 |       0 |    6425 |    6912 |  0.13 |     0.41 |     0.36 |     0.55 |      0.74 |
1666|    0 |    1.33 |    11094 |       74 |        0 |       0 |    9253 |    9881 |  0.15 |     0.46 |     0.41 |     0.56 |      0.69 |
1667|    0 |    1.36 |    15371 |       94 |        0 |       0 |   12970 |   13814 |  0.18 |     0.54 |     0.47 |     0.58 |      0.63 |
1668|    0 |    1.4  |    20779 |      132 |        0 |       0 |   17869 |   18839 |  0.21 |     0.64 |     0.56 |     0.6  |      0.59 |
1669|    0 |    1.43 |    23748 |      169 |        0 |       0 |   20760 |   21529 |  0.25 |     0.74 |     0.66 |     0.62 |      0.55 |
1670|    0 |    1.48 |    24455 |      176 |        0 |       0 |   20311 |   21238 |  0.28 |     1    |     0.9  |     0.64 |      0.51 |
1671|    0 |    1.52 |    24341 |      172 |        0 |       0 |   20604 |   21460 |  0.32 |     1.28 |     1.18 |     0.66 |      0.47 |
1672|    0 |    1.58 |    24576 |      170 |        0 |       0 |   21432 |   22117 |  0.37 |     1.57 |     1.47 |     0.69 |      0.44 |
1673|    0 |    1.64 |    24712 |      186 |        0 |       0 |   21140 |   21781 |  0.43 |     1.93 |     1.84 |     0.72 |      0.41 |
1674|    0 |    1.72 |    25045 |      171 |        0 |       0 |   21338 |   21959 |  0.52 |     2.71 |     2.61 |     0.76 |      0.38 |
1675|    0 |    1.81 |    25192 |      187 |        0 |       0 |   21656 |   22294 |  0.66 |     3.85 |     3.79 |     0.8  |      0.35 |
1676|    0 |    1.92 |    25082 |      234 |        0 |       0 |   21759 |   22206 |  0.89 |     5.77 |     5.76 |     0.84 |      0.32 |
1677|    0 |    2.07 |    25616 |      184 |        0 |       0 |   22282 |   22785 |  1.15 |     8.1  |     8.18 |     0.87 |      0.31 |
1678|    0 |    2.28 |    25697 |      179 |        0 |       0 |   22620 |   23008 |  1.39 |    11.22 |    11.42 |     0.89 |      0.26 |
1679|    0 |    2.61 |    26130 |      180 |        0 |       0 |   22429 |   22949 |  2.12 |    18.05 |    18.41 |     0.89 |      0.25 |
1680|    0 |    3.28 |    26279 |      244 |        0 |       0 |   22938 |   23278 |  3.59 |    41.78 |    42.64 |     0.87 |      0.24 |
1681+------+---------+----------+----------+----------+---------+---------+---------+-------+----------+----------+----------+-----------+
1682
1683 Summary for experiment 0
1684+---------------------------------------+-----------+----------+--------+
1685| Item                                  |   Overall |      Low |   High |
1686|---------------------------------------+-----------+----------+--------|
1687| dmin                                  |      1.21 |     3.28 |   1.21 |
1688| dmax                                  |     69.3  |    69.3  |   1.23 |
1689| number fully recorded                 | 366022    | 26279    | 380    |
1690| number partially recorded             |   2677    |   244    |   3    |
1691| number with invalid background pixels |  95699    |  5239    | 372    |
1692| number with invalid foreground pixels |  54359    |  3548    | 188    |
1693| number with overloaded pixels         |      0    |     0    |   0    |
1694| number in powder rings                |      0    |     0    |   0    |
1695| number processed with summation       | 313907    | 22938    | 195    |
1696| number processed with profile fitting | 325384    | 23278    | 319    |
1697| number failed in background modelling |   1570    |   648    |   0    |
1698| number failed in summation            |  54359    |  3548    | 188    |
1699| number failed in profile fitting      |  42882    |  3208    |  64    |
1700| ibg                                   |      0.87 |     3.59 |   0.08 |
1701| i/sigi (summation)                    |      7.1  |    41.78 |   0.27 |
1702| i/sigi (profile fitting)              |      7.04 |    42.64 |   0.19 |
1703| cc prf                                |      0.74 |     0.87 |   0.5  |
1704| cc_pearson sum/prf                    |      1    |     1    |   0.65 |
1705| cc_spearman sum/prf                   |      0.95 |     1    |   0.55 |
1706+---------------------------------------+-----------+----------+--------+
1707
1708Timing information for integration
1709+-------------------+----------------+
1710| Read time         | 61.38 seconds  |
1711| Extract time      | 2.80 seconds   |
1712| Pre-process time  | 0.33 seconds   |
1713| Process time      | 133.30 seconds |
1714| Post-process time | 0.00 seconds   |
1715| Total time        | 198.83 seconds |
1716+-------------------+----------------+
1717
1718Removing 41622 unintegrated reflections of 368699 total
1719Saving 327077 reflections to integrated.refl
1720Saving the experiments to integrated.expt

Checking the log output, we see that after loading in the reference reflections from refined.refl, new predictions are made up to the highest resolution at the corner of the detector. This is fine, but if we wanted to we could have adjusted the resolution limits using parameters prediction.d_min and prediction.d_max. The predictions are made using the scan-varying crystal model recorded in refined.expt. This ensures that prediction is made using the smoothly varying lattice and orientation that we determined in the refinement step. As this scan-varying model was determined in advance of integration, each of the integration jobs is independent and we can take advantage of true parallelism during processing.

The profile model is calculated from the reflections in refined.refl. First reflections with a too small ‘zeta’ factor are filtered out. This essentially removes reflections that are too close to the spindle axis. In general these reflections require significant Lorentz corrections and as a result have less trustworthy intensities anyway. From the remaining reflection shoeboxes, the average beam divergence and reflecting range is calculated, providing the two Gaussian width parameters \(\sigma_D\) and \(\sigma_M\) used in the 3D profile model.

Following this, independent integration jobs are set up. These jobs overlap, so reflections are assigned to one or more jobs. What follows are blocks of information specific to each integration job.

After these jobs are finished, the reflections are ‘post-processed’, which includes the application of the LP correction to the intensities. Then summary tables are printed giving quality statistics first by frame, and then by resolution bin.

Symmetry analysis

After integration, further assessments of the crystal symmetry are possible. Previously, we made an assessment of the lattice symmetry (i.e. the symmetry of the diffraction spot positions), however now we have determined a set of intensity values and can investigate the full symmetry of the diffraction pattern (i.e. spot positions and intensities). The symmetry analysis consists of two stages, determining the laue group symmetry and analysing absent reflections to suggest the space group symmetry.

dials.symmetry integrated.expt integrated.refl

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  1DIALS 3.dev.882-g9e9a7f555-release
  2The following parameters have been modified:
  3
  4input {
  5  experiments = integrated.expt
  6  reflections = integrated.refl
  7}
  8
  9================================================================================
 10
 11Performing Laue group analysis
 12
 13Filtering reflections for dataset 0
 14Read 327077 predicted reflections
 15Selected 312214 reflections integrated by profile and summation methods
 16Combined 38 partial reflections with other partial reflections
 17Removed 12 reflections below partiality threshold
 18Removed 0 intensity.sum.value reflections with I/Sig(I) < -5
 19Removed 1 intensity.prf.value reflections with I/Sig(I) < -5
 20A round of outlier rejection has been performed, 
 21147 outliers have been identified. 
 22
 23Patterson group: C 1 2/m 1 (x-y,x+y,z)
 24
 25--------------------------------------------------------------------------------
 26
 27Normalising intensities for dataset 1
 28
 29ML estimate of overall B_cart value:
 30  14.27, -0.90, -0.70
 31         14.28, -1.30
 32                10.83
 33ML estimate of  -log of scale factor:
 34  -2.16
 35
 36--------------------------------------------------------------------------------
 37
 38Estimation of resolution for Laue group analysis
 39
 40Removing 2 Wilson outliers with E^2 >= 16.0
 41Resolution estimate from <I>/<σ(I)> > 4.0 : 2.08
 42Resolution estimate from CC½ > 0.60: 1.40
 43High resolution limit set to: 1.40
 44Selecting 155114 reflections with d > 1.40
 45
 46Input crystal symmetry:
 47Unit cell: (40.5515, 40.5515, 69.2883, 91.9961, 91.9961, 98.0721)
 48Space group: P 1 (No. 1)
 49Change of basis op to minimum cell: a,b,c
 50Crystal symmetry in minimum cell:
 51Unit cell: (40.5515, 40.5515, 69.2883, 91.9961, 91.9961, 98.0721)
 52Space group: P 1 (No. 1)
 53Lattice point group: C 1 2/m 1 (x-y,x+y,z)
 54
 55Overall CC for 20000 unrelated pairs: 0.365
 56Estimated expectation value of true correlation coefficient E(CC) = 0.928
 57Estimated sd(CC) = 0.740 / sqrt(N)
 58Estimated E(CC) of true correlation coefficient from identity = 0.963
 59
 60--------------------------------------------------------------------------------
 61
 62Scoring individual symmetry elements
 63
 64+--------------+--------+------+--------+-----+---------------+
 65|   likelihood |   Z-CC |   CC |      N |     | Operator      |
 66|--------------+--------+------+--------+-----+---------------|
 67|        0.93  |   9.93 | 0.99 | 150962 | *** | 1 |(0, 0, 0)  |
 68|        0.928 |   9.83 | 0.98 | 150234 | *** | 2 |(-1, 1, 0) |
 69+--------------+--------+------+--------+-----+---------------+
 70
 71--------------------------------------------------------------------------------
 72
 73Scoring all possible sub-groups
 74
 75+-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------+
 76| Patterson group   |     |   Likelihood |   NetZcc |   Zcc+ |   Zcc- |   CC |   CC- |   delta | Reindex operator   |
 77|-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------|
 78| C 1 2/m 1         | *** |        0.928 |     9.88 |   9.88 |   0    | 0.99 |  0    |       0 | a+b,-a+b,c         |
 79| P -1              |     |        0.072 |     0.1  |   9.93 |   9.83 | 0.99 |  0.98 |       0 | a,b,c              |
 80+-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------+
 81
 82Best solution: C 1 2/m 1
 83Unit cell: 
 84Reindex operator: a+b,-a+b,c
 85Laue group probability: 0.928
 86Laue group confidence: 0.892
 87
 88+-------------------+--------------------------+
 89| Patterson group   | Corresponding MX group   |
 90|-------------------+--------------------------|
 91| C 1 2/m 1         | C 1 2 1                  |
 92+-------------------+--------------------------+
 93================================================================================
 94
 95Analysing systematic absences
 96
 97Laue group: C 1 2/m 1
 98No absences to check for this laue group
 99
100Saving reindexed experiments to symmetrized.expt in space group C 1 2 1
101Saving 327077 reindexed reflections to symmetrized.refl

The laue group symmetry is the 3D rotational symmetry of the diffraction pattern plus inversion symmetry (due to Friedel’s law that I(h,k,l) = I(-h,-k,-l) when absorption is negligible). To determine the laue group symmetry, all possible symmetry operations of the lattice are scored by comparing the correlation of reflection intensities that would be equivalent under a given operation. The scores for individual symmetry operations are then combined to score the potential laue groups.

Scoring all possible sub-groups

+-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------+
| Patterson group   |     |   Likelihood |   NetZcc |   Zcc+ |   Zcc- |   CC |   CC- |   delta | Reindex operator   |
|-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------|
| C 1 2/m 1         | *** |        0.928 |     9.88 |   9.88 |   0    | 0.99 |  0    |       0 | a+b,-a+b,c         |
| P -1              |     |        0.072 |     0.1  |   9.93 |   9.83 | 0.99 |  0.98 |       0 | a,b,c              |
+-------------------+-----+--------------+----------+--------+--------+------+-------+---------+--------------------+

Best solution: C 1 2/m 1
Unit cell: 
Reindex operator: a+b,-a+b,c
Laue group probability: 0.928
Laue group confidence: 0.892

+-------------------+--------------------------+
| Patterson group   | Corresponding MX group   |
|-------------------+--------------------------|
| C 1 2/m 1         | C 1 2 1                  |
+-------------------+--------------------------+
================================================================================

Here we see clearly that the best solution is given by C 1 2/m 1, with a high likelihood. For macromolecules, their chirality means that mirror symmetry is not allowed (the ‘m’ in C 1 2/m 1), therefore the determined symmetry relevant for MX at this point is C2. For some laue groups, there are multiple space groups possible due additional translational symmetries (e.g P 2, P 21 for laue group P2/m), which requires an additional analysis of systematic absences. However this is not the case for C 1 2/m 1, therefore the final result of the analysis is the space group C2, in agreement with the result from dials.refine_bravais_settings.

Scaling and Merging

Before the data can be reduced for structure solution, the intensity values must be corrected for experimental effects which occur prior to the reflection being measured on the detector. These primarily include sample illumination/absorption effects and radiation damage, which result in symmetry-equivalent reflections having unequal measured intensities (i.e. a systematic effect in addition to any variance due to counting statistics). Thus the purpose of scaling is to determine a scale factor to apply to each reflection, such that the scaled intensities are representative of the ‘true’ scattering intensity from the contents of the unit cell.

During scaling, a scaling model is created, from which scale factors are calculated for each reflection. Three physically motivated corrections are used to create an scaling model, in a similar manner to that used in the program aimless. This model consists of a smoothly varying scale factor as a function of rotation angle, a smoothly varying B-factor to account for radiation damage as a function of rotation angle and an absorption surface correction, dependent on the direction of the incoming and scattered beam vector relative to the crystal.

dials.scale symmetrized.expt symmetrized.refl

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  1DIALS 3.dev.882-g9e9a7f555-release
  2The following parameters have been modified:
  3input {
  4  experiments = symmetrized.expt
  5  reflections = symmetrized.refl
  6}
  7
  8Checking for the existence of a reflection table 
  9containing multiple datasets 
 10
 11Found 1 reflection tables & 1 experiments in total.
 12
 13Dataset ids are: 0 
 14
 15Space group being used during scaling is C 1 2 1
 16
 17Scaling models have been initialised for all experiments.
 18
 19================================================================================
 20
 21The experiment id for this dataset is 0.
 22The scaling model type being applied is physical. 
 23
 24Applying filter of min_isigi > -5.0, partiality > 0.4
 25Combined 38 partial reflections with other partial reflections
 26Excluding 1659/327039 reflections
 27Reflections passing individual criteria:
 28criterion: user excluded, reflections: 1659
 29criterion: excluded for scaling, reflections: 1659
 30
 31The following corrections will be applied to this dataset: 
 32
 33+--------------+----------------+
 34| correction   |   n_parameters |
 35|--------------+----------------|
 36| scale        |             26 |
 37| decay        |             20 |
 38| absorption   |             24 |
 39+--------------+----------------+
 40Loaded error model: 
 41Error model details:
 42  Type: basic
 43  Parameters: a = 1.00000, b = 0.02000
 44  Error model formula: σ'² = a²(σ² + (bI)²)
 45  estimated I/sigma asymptotic limit: 50.000
 46
 47A round of outlier rejection has been performed, 
 486490 outliers have been identified. 
 49
 50325073 reflections were preselected for scale factor determination 
 51out of 325380 suitable reflections: 
 52Reflections passing individual criteria:
 53criterion: in I/sigma range (I/sig > -5.0), reflections: 325379
 54criterion: above min partiality ( > 0.95), reflections: 325074
 55
 56Randomly selected 7479/48533 groups (m>1) to use for scaling model
 57minimisation (50270 reflections)
 58Completed preprocessing and initialisation for this dataset.
 59
 60================================================================================
 61
 62Components to be refined in this cycle for all datasets: scale, decay, absorption
 63Performing a round of scaling with an LBFGS minimizer. 
 64
 65Time taken for refinement 3.53
 66
 67Refinement steps:
 68+--------+--------+----------+
 69|   Step |   Nref |   RMSD_I |
 70|        |        |    (a.u) |
 71|--------+--------+----------|
 72|      0 |  49246 |  1.2242  |
 73|      1 |  49246 |  1.1753  |
 74|      2 |  49246 |  1.0494  |
 75|      3 |  49246 |  0.98356 |
 76|      4 |  49246 |  0.88594 |
 77|      5 |  49246 |  0.83668 |
 78|      6 |  49246 |  0.83299 |
 79|      7 |  49246 |  0.8151  |
 80|      8 |  49246 |  0.81007 |
 81|      9 |  49246 |  0.80047 |
 82|     10 |  49246 |  0.79677 |
 83|     11 |  49246 |  0.7962  |
 84|     12 |  49246 |  0.79545 |
 85|     13 |  49246 |  0.79528 |
 86|     14 |  49246 |  0.79502 |
 87|     15 |  49246 |  0.79494 |
 88|     16 |  49246 |  0.79482 |
 89|     17 |  49246 |  0.79473 |
 90|     18 |  49246 |  0.79465 |
 91+--------+--------+----------+
 92RMSD no longer decreasing
 93lbfgs minimizer stop: callback_after_step is True
 94
 95================================================================================
 96
 97Scale factors determined during minimisation have now been
 98applied to all reflections for dataset 0.
 99
100A round of outlier rejection has been performed, 
101176 outliers have been identified. 
102
103Performing profile/summation intensity optimisation.
104+-----------------+---------+---------+
105| Combination     |   CC1/2 |   Rmeas |
106|-----------------+---------+---------|
107| prf only        | 0.99897 | 0.06032 |
108| sum only        | 0.99893 | 0.06694 |
109| Imid = 310.13   | 0.999   | 0.06024 |
110| Imid = 39733.19 | 0.99897 | 0.06032 |
111| Imid = 3973.32  | 0.99899 | 0.06024 |
112| Imid = 397.33   | 0.999   | 0.06016 |
113| Imid = 39.73    | 0.99889 | 0.06294 |
114+-----------------+---------+---------+
115Combined intensities with Imid = 397.33 determined to be best for scaling. 
116
117A round of outlier rejection has been performed, 
118146 outliers have been identified. 
119
120Components to be refined in this cycle for all datasets: scale, decay, absorption
121Performing a round of scaling with an LBFGS minimizer. 
122
123Time taken for refinement 1.01
124
125Refinement steps:
126+--------+--------+----------+
127|   Step |   Nref |   RMSD_I |
128|        |        |    (a.u) |
129|--------+--------+----------|
130|      0 |  50240 |  0.83161 |
131|      1 |  50240 |  0.83106 |
132|      2 |  50240 |  0.82989 |
133|      3 |  50240 |  0.82981 |
134+--------+--------+----------+
135RMSD no longer decreasing
136lbfgs minimizer stop: callback_after_step is True
137
138================================================================================
139
140Scale factors determined during minimisation have now been
141applied to all reflections for dataset 0.
142
143A round of outlier rejection has been performed, 
144138 outliers have been identified. 
145
146Performing a round of error model refinement.
147
148Error model details:
149  Type: basic
150  Parameters: a = 0.70559, b = 0.03884
151  Error model formula: σ'² = a²(σ² + (bI)²)
152  estimated I/sigma asymptotic limit: 36.488
153
154Results of error model refinement. Uncorrected and corrected variances
155of normalised intensity deviations for given intensity ranges. Variances
156are expected to be ~1.0 for reliable errors (sigmas).
157+--------------------------+----------+------------------------+----------------------+
158| Intensity range (<Ih>)   |   n_refl |   Uncorrected variance |   Corrected variance |
159|--------------------------+----------+------------------------+----------------------|
160| 9938.20 - 1930.05        |      883 |                  9.538 |                0.909 |
161| 1930.05 - 1464.22        |      883 |                  7.57  |                1.086 |
162| 1464.22 - 1233.17        |      883 |                  5.228 |                1.062 |
163| 1233.17 - 906.93         |     2076 |                  3.976 |                0.96  |
164| 906.93 - 498.47          |     5976 |                  2.695 |                1.084 |
165| 498.47 - 273.97          |     9783 |                  1.587 |                1.121 |
166| 273.97 - 150.58          |    14804 |                  1.025 |                1.133 |
167| 150.58 - 82.76           |    19581 |                  0.748 |                1.095 |
168| 82.76 - 45.49            |    20596 |                  0.584 |                0.999 |
169| 45.49 - 24.99            |    12908 |                  0.473 |                0.87  |
170+--------------------------+----------+------------------------+----------------------+
171
172Components to be refined in this cycle for all datasets: scale, decay, absorption
173Performing a round of scaling with a Levenberg-Marquardt minimizer.
174
175Time taken for refinement 3.84
176
177Refinement steps:
178+--------+--------+----------+
179|   Step |   Nref |   RMSD_I |
180|        |        |    (a.u) |
181|--------+--------+----------|
182|      0 |  50245 |   1.0457 |
183|      1 |  50245 |   1.0416 |
184|      2 |  50245 |   1.039  |
185|      3 |  50245 |   1.0375 |
186|      4 |  50245 |   1.0372 |
187|      5 |  50245 |   1.0372 |
188+--------+--------+----------+
189RMSD no longer decreasing
190
191================================================================================
192
193Components to be refined in this cycle for all datasets: scale, decay, absorption
194Performing a round of scaling with a Levenberg-Marquardt minimizer.
195
196Time taken for refinement 1.21
197
198Refinement steps:
199+--------+--------+----------+
200|   Step |   Nref |   RMSD_I |
201|        |        |    (a.u) |
202|--------+--------+----------|
203|      0 |  50245 |   1.0372 |
204|      1 |  50245 |   1.0372 |
205+--------+--------+----------+
206RMSD no longer decreasing
207
208================================================================================
209
210Scale factors determined during minimisation have now been
211applied to all reflections for dataset 0.
212
213A round of outlier rejection has been performed, 
214190 outliers have been identified. 
215
216Performing a round of error model refinement.
217
218Error model details:
219  Type: basic
220  Parameters: a = 0.67891, b = 0.04183
221  Error model formula: σ'² = a²(σ² + (bI)²)
222  estimated I/sigma asymptotic limit: 35.216
223
224Results of error model refinement. Uncorrected and corrected variances
225of normalised intensity deviations for given intensity ranges. Variances
226are expected to be ~1.0 for reliable errors (sigmas).
227+--------------------------+----------+------------------------+----------------------+
228| Intensity range (<Ih>)   |   n_refl |   Uncorrected variance |   Corrected variance |
229|--------------------------+----------+------------------------+----------------------|
230| 9949.77 - 1933.95        |      881 |                 10.8   |                0.976 |
231| 1933.95 - 1469.68        |      881 |                  7.716 |                1.08  |
232| 1469.68 - 1238.38        |      881 |                  5.067 |                1.006 |
233| 1238.38 - 907.59         |     2097 |                  4.066 |                0.901 |
234| 907.59 - 498.78          |     5993 |                  2.678 |                1.036 |
235| 498.78 - 274.11          |     9810 |                  1.536 |                1.086 |
236| 274.11 - 150.64          |    14768 |                  0.987 |                1.104 |
237| 150.64 - 82.79           |    19581 |                  0.726 |                1.101 |
238| 82.79 - 45.50            |    20450 |                  0.559 |                1.011 |
239| 45.50 - 24.99            |    12834 |                  0.463 |                0.909 |
240+--------------------------+----------+------------------------+----------------------+
241
242
243The reflection table variances have been adjusted to account for the
244uncertainty in the scaling model
245
246Total time taken: 19.8289s 
247
248================================================================================
249
25040.00% of model parameters have significant uncertainty
251(sigma/abs(parameter) > 0.5)
252
253Summary of dataset partialities
254+------------------+----------+
255| Partiality (p)   |   n_refl |
256|------------------+----------|
257| all reflections  |   327039 |
258| p > 0.99         |   324980 |
259| 0.5 < p < 0.99   |      354 |
260| 0.01 < p < 0.5   |      334 |
261| p < 0.01         |     1371 |
262+------------------+----------+
263
264Reflections below a partiality_cutoff of 0.4 are not considered for any
265part of the scaling analysis or for the reporting of merging statistics.
266Additionally, if applicable, only reflections with a min_partiality > 0.95
267were considered for use when refining the scaling model.
268
269
270            ----------Merging statistics by resolution bin----------           
271
272 d_max  d_min   #obs  #uniq   mult.  %comp       <I>  <I/sI>    r_mrg   r_meas    r_pim   r_anom   cc1/2   cc_ano
273 69.30   3.29  23046   3403    6.77  98.64     544.2    67.6    0.037    0.041    0.015    0.043   0.999*   0.292*
274  3.29   2.61  22762   3324    6.85  97.51     198.5    47.5    0.049    0.054    0.020    0.059   0.998*   0.314*
275  2.61   2.28  22907   3267    7.01  96.77     103.0    35.7    0.065    0.070    0.026    0.073   0.997*   0.368*
276  2.28   2.07  22699   3258    6.97  96.05      70.5    27.4    0.078    0.084    0.032    0.081   0.996*   0.260*
277  2.07   1.92  21992   3177    6.92  95.21      45.8    20.5    0.098    0.106    0.040    0.099   0.995*   0.224*
278  1.92   1.81  22185   3190    6.95  94.30      26.2    14.1    0.136    0.147    0.055    0.130   0.991*   0.162*
279  1.81   1.72  21826   3167    6.89  94.14      16.2     9.8    0.180    0.194    0.073    0.172   0.985*   0.142*
280  1.72   1.64  21507   3115    6.90  93.01      11.0     7.0    0.233    0.253    0.096    0.214   0.979*   0.103*
281  1.64   1.58  22177   3126    7.09  92.65       8.6     5.8    0.283    0.305    0.114    0.245   0.972*   0.109*
282  1.58   1.53  21416   3095    6.92  91.98       6.5     4.5    0.340    0.368    0.139    0.305   0.959*   0.099*
283  1.53   1.48  20945   3075    6.81  91.74       5.0     3.5    0.419    0.454    0.173    0.367   0.948*   0.012
284  1.48   1.44  21449   3035    7.07  90.73       3.6     2.6    0.560    0.604    0.225    0.461   0.922*   0.071*
285  1.44   1.40  19024   3010    6.32  90.44       3.0     2.1    0.636    0.693    0.271    0.566   0.891*   0.032
286  1.40   1.36  14334   2460    5.83  72.89       2.5     1.7    0.736    0.808    0.326    0.650   0.834*  -0.006
287  1.36   1.33   9982   1762    5.67  52.58       2.2     1.4    0.843    0.925    0.374    0.746   0.790*  -0.052
288  1.33   1.31   6959   1290    5.39  38.60       1.9     1.2    0.919    1.013    0.416    0.822   0.786*   0.072
289  1.31   1.28   5117    999    5.12  29.76       1.5     0.9    1.224    1.358    0.572    1.027   0.600*   0.016
290  1.28   1.26   3119    715    4.36  21.31       1.4     0.7    1.397    1.576    0.707    1.140   0.520*  -0.027
291  1.26   1.23   1339    417    3.21  12.55       1.1     0.5    1.459    1.723    0.893    1.369   0.368*   0.015
292  1.23   1.21    405    233    1.74   6.87       1.0     0.4    0.984    1.272    0.794    1.265   0.629*   0.132
293 69.19   1.21 325190  49118    6.62  72.96      71.1    16.8    0.066    0.071    0.027    0.071   0.999*   0.276*
294
295
296
297            -------------Summary of merging statistics--------------           
298
299                                             Overall    Low     High
300High resolution limit                           1.21    3.29    1.21
301Low resolution limit                           69.19   69.30    1.23
302Completeness                                   73.0    98.6     6.9
303Multiplicity                                    6.6     6.8     1.7
304I/sigma                                        16.8    67.6     0.4
305Rmerge(I)                                     0.066   0.037   0.984
306Rmerge(I+/-)                                  0.056   0.031   0.964
307Rmeas(I)                                      0.071   0.041   1.272
308Rmeas(I+/-)                                   0.067   0.036   1.364
309Rpim(I)                                       0.027   0.015   0.794
310Rpim(I+/-)                                    0.035   0.019   0.964
311CC half                                       0.999   0.999   0.629
312Anomalous completeness                         71.7    99.0     1.9
313Anomalous multiplicity                          3.4     3.5     1.4
314Anomalous correlation                         0.276   0.292   0.132
315Anomalous slope                               1.090
316dF/F                                          0.063
317dI/s(dI)                                      1.226
318Total observations                           325190   23046     405
319Total unique                                  49118    3403     233
320
321Writing html report to dials.scale.html
322Saving the scaled experiments to scaled.expt
323Saving the scaled reflections to scaled.refl
324See dials.github.io/dials_scale_user_guide.html for more info on scaling options

As can be seen from the output text, 70 parameters are used to parameterise the scaling model for this dataset. Outlier rejection is performed at several stages, as outliers have a disproportionately large effect during scaling and can lead to poor scaling results. During scaling, the distribution of the intensity uncertainties are also analysed and a correction is applied based on a prior expectation of the intensity error distribution. At the end of the output, a table and summary of the merging statistics are presented, which give indications of the quality of the scaled dataset:

            ----------Merging statistics by resolution bin----------           

 d_max  d_min   #obs  #uniq   mult.  %comp       <I>  <I/sI>    r_mrg   r_meas    r_pim   r_anom   cc1/2   cc_ano
 69.30   3.29  23046   3403    6.77  98.64     544.2    67.6    0.037    0.041    0.015    0.043   0.999*   0.292*
  3.29   2.61  22762   3324    6.85  97.51     198.5    47.5    0.049    0.054    0.020    0.059   0.998*   0.314*
  2.61   2.28  22907   3267    7.01  96.77     103.0    35.7    0.065    0.070    0.026    0.073   0.997*   0.368*
  2.28   2.07  22699   3258    6.97  96.05      70.5    27.4    0.078    0.084    0.032    0.081   0.996*   0.260*
  2.07   1.92  21992   3177    6.92  95.21      45.8    20.5    0.098    0.106    0.040    0.099   0.995*   0.224*
  1.92   1.81  22185   3190    6.95  94.30      26.2    14.1    0.136    0.147    0.055    0.130   0.991*   0.162*
  1.81   1.72  21826   3167    6.89  94.14      16.2     9.8    0.180    0.194    0.073    0.172   0.985*   0.142*
  1.72   1.64  21507   3115    6.90  93.01      11.0     7.0    0.233    0.253    0.096    0.214   0.979*   0.103*
  1.64   1.58  22177   3126    7.09  92.65       8.6     5.8    0.283    0.305    0.114    0.245   0.972*   0.109*
  1.58   1.53  21416   3095    6.92  91.98       6.5     4.5    0.340    0.368    0.139    0.305   0.959*   0.099*
  1.53   1.48  20945   3075    6.81  91.74       5.0     3.5    0.419    0.454    0.173    0.367   0.948*   0.012
  1.48   1.44  21449   3035    7.07  90.73       3.6     2.6    0.560    0.604    0.225    0.461   0.922*   0.071*
  1.44   1.40  19024   3010    6.32  90.44       3.0     2.1    0.636    0.693    0.271    0.566   0.891*   0.032
  1.40   1.36  14334   2460    5.83  72.89       2.5     1.7    0.736    0.808    0.326    0.650   0.834*  -0.006
  1.36   1.33   9982   1762    5.67  52.58       2.2     1.4    0.843    0.925    0.374    0.746   0.790*  -0.052
  1.33   1.31   6959   1290    5.39  38.60       1.9     1.2    0.919    1.013    0.416    0.822   0.786*   0.072
  1.31   1.28   5117    999    5.12  29.76       1.5     0.9    1.224    1.358    0.572    1.027   0.600*   0.016
  1.28   1.26   3119    715    4.36  21.31       1.4     0.7    1.397    1.576    0.707    1.140   0.520*  -0.027
  1.26   1.23   1339    417    3.21  12.55       1.1     0.5    1.459    1.723    0.893    1.369   0.368*   0.015
  1.23   1.21    405    233    1.74   6.87       1.0     0.4    0.984    1.272    0.794    1.265   0.629*   0.132
 69.19   1.21 325190  49118    6.62  72.96      71.1    16.8    0.066    0.071    0.027    0.071   0.999*   0.276*



            -------------Summary of merging statistics--------------           

                                             Overall    Low     High
High resolution limit                           1.21    3.29    1.21
Low resolution limit                           69.19   69.30    1.23
Completeness                                   73.0    98.6     6.9
Multiplicity                                    6.6     6.8     1.7
I/sigma                                        16.8    67.6     0.4
Rmerge(I)                                     0.066   0.037   0.984
Rmerge(I+/-)                                  0.056   0.031   0.964
Rmeas(I)                                      0.071   0.041   1.272
Rmeas(I+/-)                                   0.067   0.036   1.364
Rpim(I)                                       0.027   0.015   0.794
Rpim(I+/-)                                    0.035   0.019   0.964
CC half                                       0.999   0.999   0.629
Anomalous completeness                         71.7    99.0     1.9
Anomalous multiplicity                          3.4     3.5     1.4
Anomalous correlation                         0.276   0.292   0.132
Anomalous slope                               1.090
dF/F                                          0.063
dI/s(dI)                                      1.226
Total observations                           325190   23046     405
Total unique                                  49118    3403     233

Looking at the resolution-dependent merging statistics, we can see that the completeness falls significantly beyond 1.4 Angstrom resolution. If desired, a resolution cutoff can be applied and the data rescaled (using the output of the previous scaling run as input to the next run to load the existing state of the scaling model):

dials.scale scaled.expt scaled.refl d_min=1.4

The merging statistics, as well as a number of scaling and merging plots, are output into a html report called dials.scale.html. This can be opened in your browser - nativigate to the section “scaling model plots” and take a look. What is immediately apparent is the periodic nature of the scale term, with peaks and troughs 90° apart. This indicates that the illuminated volume was changing significantly during the experiment: a reflection would be measured as almost twice as intense if it was measured at rotation angle of ~120° compared to at ~210°. The absorption surface also shows a similar periodicity, as may be expected. The relative B-factor shows low overall variation, suggesting little overall radiation damage.

Once we are happy with the dataset quality, the final step of dials processing is to merge the data and produce a merged mtz file, suitable for input to downstream structure solution. To do this we can use the command:

dials.merge scaled.expt scaled.refl

The log output reports intensity statistics, the symmetry equivalent reflections are merged and a truncation procedure is performed, to give strictly positive merged structure factors (Fs) in addition to merged intensities.

HTML report

Much more information from the various steps of data processing can be found within an HTML report generated using the program dials.report. This is run simply with:

dials.report scaled.expt scaled.refl

which produces the file dials.report.html.

This report includes plots showing the scan-varying crystal orientation and unit cell parameters. The latter of these is useful to check that changes to the cell during processing appear reasonable. We can at least see from this and the low final refined RMSDs that this is a very well- behaved dataset.

Some of the most useful plots are

  • Difference between observed and calculated centroids vs phi, which shows how the average residuals in each of X, Y, and φ vary as a function of φ. If scan-varying refinement has been successful in capturing the real changes during the scan then we would expect these plots to be straight lines.

  • Centroid residuals in X and Y, in which the X, Y residuals are shown directly. The key point here is to look for a globular shape centred at the origin.

  • Difference between observed and calculated centroids in X and Y, which show the difference between predicted and observed reflection positions in either X or Y as functions of detector position. From these plots it is very easy to see whole tiles that are worse than their neighbours, and whether those tiles might be simply shifted or slightly rotated compared to the model detector.

  • Reflection and reference correlations binned in X/Y. These are useful companions to the plots of centroid residual as a function of detector position above. Whereas the above plots show systematic errors in the positions and orientations of tiles of a multi-panel detector, these plots indicate what effect that (and any other position-specific systematic error) has on the integrated data quality. The first of these plots shows the correlation between reflections and their reference profiles for all reflections in the dataset. The second shows only the correlations between the strong reference reflections and their profiles (thus these are expected to be higher and do not extend to such high resolution).

  • Distribution of I/Sigma vs Z. This reproduces the \(\frac{I}{\sigma_I}\) information versus frame number given in the log file in a graphical form. Here we see that \(\frac{I}{\sigma_I}\) is fairly flat over the whole dataset, which we might use as an indication that there were no bad frames, not much radiation damage occurred and that scale factors are likely to be fairly uniform.

Exporting to unmerged MTZ

It is possible that an unmerged mtz file is desired for further processing before merging. To produce a scaled unmerged mtz file, one can use the dials.export command on the scaled datafiles:

dials.export scaled.refl scaled.expt

It is also possible to export the integrated (unscaled) data in mtz format using dials.export. If you have an installation of CCP4, symmetry analysis and scaling can then be continued with the ccp4 programs pointless, aimless and ctruncate to generate a merged mtz file:

dials.export integrated.refl integrated.expt
pointless hklin integrated.mtz hklout sorted.mtz > pointless.log
aimless hklin sorted.mtz hklout scaled.mtz > aimless.log << EOF
resolution 1.4
anomalous off
EOF
ctruncate -hklin scaled.mtz -hklout truncated.mtz \
-colin '/*/*/[IMEAN,SIGIMEAN]' > ctruncate.log