Search is not available for this dataset
Unnamed: 0
int64 0
3.89k
| O_relative
float64 0
0.17
| Similarity
float64 -4.51
-2.28
| S
float64 0
3.39
| C_rel_2D
float64 -1.84
1.43
| allAtoms_rel_2D
float64 -1.84
1.23
| C_rel_XY_3D
float64 -0.55
1.76
| allAtoms_rel_XY_3D
float64 -0.23
1.32
| MMY_3D
float64 1.11
2.39
| CBUC
float64 0
0
| mean_C**SX6_S
float64 -6.05
3.34
| mean_H**SX6_S
float64 -2.03
0.98
| C_rel**MMZ6_3D
float64 -7.06
-0.08
| MMX_3D
float64 1.65
2.97
| YZ_3D_volume
float64 -11.83
3.55
| XY_3D_volume
float64 -8.96
1.71
| XZ_3D_volume
float64 -15.42
3.56
| MMY6_3D
float64 -0.93
2.2
| MMX
float64 0.96
2.92
| C_relative
float64 -1.28
-0.6
| HBDC
float64 0
1.62
| mean_H_rel**MM_3D
float64 -21.27
-6.02
| Efficacy
float64 62
290
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
| 0.04879
| -3.540459
| 2.815409
| -0.036445
| -0.076324
| 1.227126
| 0.88923
| 1.468128
| 0
| 2.352758
| 0.30916
| -0.409235
| 2.357357
| -4.427062
| -0.759324
| -1.725495
| 0.890357
| 2.021203
| -0.798508
| 0.693147
| -10.791702
| 130.562
|
1
| 0
| -2.813411
| 3.218076
| -0.459874
| -0.520649
| 0.372476
| 0.231709
| 2.104756
| 0
| -2.518752
| -0.723723
| -2.047153
| 2.336465
| -1.671056
| -2.016523
| -3.688788
| 1.769224
| 1.760733
| -1.049822
| 0.693147
| -7.17033
| 123.936
|
2
| 0.039221
| -2.813411
| 0
| -0.375204
| -0.375204
| 0.036507
| 0.08601
| 2.178302
| 0
| -0.624115
| -0.673394
| -2.92677
| 2.264312
| -2.604338
| -0.94136
| -1.670658
| 1.966175
| 2.018364
| -0.798508
| 0.693147
| -7.266715
| 131.956
|
3
| 0.039221
| -2.27938
| 0
| 1.161764
| 0.92984
| 1.012986
| 0.708505
| 1.627592
| 0
| 0.551769
| -0.356377
| -1.32974
| 2.336097
| -2.918561
| -0.768325
| -1.670452
| 1.097578
| 2.363304
| -0.941609
| 1.098612
| -8.029929
| 130.878
|
4
| 0.086178
| -2.813411
| 0
| -0.328363
| -0.259727
| 0.696946
| 0.515371
| 1.944337
| 0
| -0.038294
| 0.370315
| -2.707203
| 2.459708
| -2.309655
| -1.476875
| -5.541154
| 1.57294
| 2.01835
| -0.967584
| 1.609438
| -10.432946
| 115.735
|
5
| 0.029559
| -2.918771
| 0
| -1.154535
| -1.031313
| 1.173868
| 0.529095
| 1.675282
| 0
| -0.32241
| 0.559123
| -1.743123
| 2.204377
| -0.441497
| -1.234235
| -4.55663
| 0.886862
| 1.291242
| -0.994252
| 0.693147
| -7.650251
| 110.029
|
6
| 0.04879
| -3.057608
| 0
| 0.778625
| 0.607921
| 0.705359
| 0.618726
| 1.949817
| 0
| -1.113516
| 0.043631
| -3.134972
| 2.568543
| -3.852555
| -4.08559
| -5.944998
| 1.737092
| 2.641554
| -0.967584
| 1.098612
| -10.131216
| 108.897
|
7
| 0.04879
| -2.900422
| 0
| -0.377146
| -0.375204
| 0.239885
| 0.151748
| 2.120152
| 0
| -0.267031
| -0.450361
| -2.756289
| 2.271899
| -1.198441
| -0.225776
| -1.302761
| 1.766407
| 2.018364
| -0.798508
| 0.693147
| -8.184653
| 146.452
|
8
| 0.019803
| -2.312635
| 0
| 0.001268
| 0.001268
| 1.247631
| 0.929405
| 1.638647
| 0
| -0.069733
| 0.666367
| -1.487564
| 2.568052
| -3.20017
| -3.636142
| -4.429458
| 1.168667
| 2.205689
| -0.967584
| 0.693147
| -7.796034
| 179.665
|
9
| 0.029559
| -3.079114
| 0
| -0.60499
| -0.60499
| 0.826416
| 0.649315
| 1.963427
| 0
| -1.417657
| -0.357154
| -1.388542
| 2.612743
| -2.130551
| -1.60644
| -3.088829
| 1.618398
| 1.866975
| -0.634878
| 0.693147
| -11.829585
| 121.083
|
10
| 0.067659
| -3.101093
| 0
| -0.545289
| -0.383289
| 0.773927
| 0.567076
| 2.045109
| 0
| 0.382035
| 0.04175
| -2.462757
| 2.612185
| -2.799999
| -2.557579
| -3.481313
| 1.719923
| 2.031445
| -0.798508
| 0.693147
| -11.502299
| 168.16
|
11
| 0.019803
| -2.900422
| 2.454447
| -0.525366
| -0.568008
| 0.591136
| 0.458241
| 1.981415
| 0
| -0.79893
| -0.173534
| -2.662099
| 2.439656
| -2.181329
| -1.370127
| -3.91221
| 1.654889
| 1.926931
| -0.916291
| 0.693147
| -8.417966
| 184.915
|
12
| 0.09531
| -2.937463
| 3.383033
| -0.517327
| -0.498165
| 1.312327
| 0.812325
| 1.482309
| 0
| -1.328283
| -0.273378
| -2.214915
| 2.294634
| -1.299507
| -1.599952
| -1.933904
| 0.742271
| 1.631982
| -0.84397
| 0.693147
| -10.99882
| 181.482
|
13
| 0.029559
| -3.015935
| 2.451005
| 0.258513
| 0.259169
| 0.375613
| 0.244196
| 2.117026
| 0
| -0.959074
| -1.000517
| -2.83357
| 2.361222
| -1.900637
| -1.034036
| -1.111673
| 1.780361
| 2.278794
| -0.967584
| 1.098612
| -8.234234
| 152.449
|
14
| 0
| -3.194183
| 2.335052
| 0.042141
| 0.026746
| 0.357671
| 0.325143
| 2.291888
| 0
| 0.317628
| 0.837418
| -3.409888
| 2.617031
| -3.276726
| -3.187882
| -4.701533
| 2.101533
| 2.424378
| -0.994252
| 0.693147
| -9.221454
| 89.1591
|
15
| 0.076961
| -2.813411
| 0
| -0.436835
| -0.532065
| 0.862292
| 0.694444
| 1.964325
| 0
| 0.723702
| 0.171773
| -1.62342
| 2.658769
| -0.01166
| -1.998388
| 0.703039
| 1.61333
| 2.048879
| -0.693147
| 1.386294
| -15.404
| 166.256
|
16
| 0.058269
| -2.918771
| 2.501436
| 0.318107
| 0.245225
| 0.72883
| 0.516369
| 1.827915
| 0
| -0.714965
| 0.060136
| -2.427475
| 2.344284
| -3.015669
| -4.181332
| -3.419969
| 1.439503
| 2.384349
| -0.820981
| 0
| -9.295624
| 95.0947
|
17
| 0.029559
| -3.218876
| 2.510412
| 0.510329
| 0.510329
| 1.339076
| 0.944793
| 1.566301
| 0
| 0.782249
| 0.212444
| -2.382348
| 2.511094
| -3.856977
| -3.901449
| -4.373245
| 1.065641
| 2.329461
| -0.798508
| 0
| -11.599111
| 70.0759
|
18
| 0
| -3.057608
| 3.214466
| 0.186803
| 0.187239
| 0.611821
| 0.52434
| 1.928052
| 0
| 0.017834
| -0.141983
| -1.44104
| 2.452392
| -1.12426
| -2.999679
| -0.091911
| 1.641595
| 2.052404
| -1.108663
| 1.609438
| -8.525859
| 115.52
|
19
| 0.086178
| -2.918771
| 2.797281
| 0.909798
| 1.058522
| 0.86899
| 0.623375
| 1.614565
| 0
| 0.058685
| 0.19523
| -0.646854
| 2.23794
| -1.560784
| -1.375165
| -1.380334
| 1.050752
| 2.161425
| -0.891598
| 1.098612
| -9.576959
| 126.665
|
20
| 0.086178
| -3.170086
| 2.458734
| -0.242573
| -0.364001
| 0.912484
| 0.622636
| 1.781069
| 0
| -1.968028
| -0.582421
| -3.51672
| 2.403706
| -0.959428
| -0.912387
| -2.528554
| 1.279627
| 1.98686
| -0.941609
| 0.693147
| -9.598113
| 174.642
|
21
| 0.019803
| -3.015935
| 0
| 0.177664
| 0.177833
| 0.578706
| 0.497988
| 2.082562
| 0
| 1.47104
| 0.744576
| -3.110108
| 2.58055
| -3.405501
| -4.09697
| -2.417692
| 1.849965
| 2.306886
| -0.798508
| 0
| -10.543815
| 129.755
|
22
| 0.067659
| -2.995732
| 0
| -0.071111
| -0.262987
| 0.660556
| 0.556871
| 2.051749
| 0
| -0.285699
| -0.09144
| -2.722372
| 2.60862
| -6.805948
| -2.787111
| -3.477998
| 1.771574
| 2.209054
| -0.820981
| 0.693147
| -13.502244
| 122.796
|
23
| 0
| -3.381395
| 0
| 1.346042
| 1.232933
| 1.335143
| 0.889079
| 1.636314
| 0
| -0.161884
| -0.196743
| -0.0819
| 2.525393
| -3.473094
| -2.821683
| -5.567754
| 1.088562
| 2.453416
| -0.820981
| 0.693147
| -10.258809
| 138.058
|
24
| 0.10436
| -3.036554
| 0
| -0.477631
| -0.35509
| 1.387911
| 0.863133
| 1.674026
| 0
| -1.603026
| -0.550111
| -2.822695
| 2.537159
| -0.368526
| -0.916856
| -2.679465
| 1.023206
| 2.004933
| -0.820981
| 0
| -11.905416
| 168.826
|
25
| 0.10436
| -2.882404
| 2.346602
| 0.90736
| 0.810672
| 1.399834
| 1.021122
| 1.801281
| 0
| 1.361785
| 0.290246
| -1.726806
| 2.822402
| -1.683652
| -1.110557
| -1.630027
| 1.287551
| 2.697151
| -0.71335
| 1.098612
| -17.655069
| 123.336
|
26
| 0.04879
| -2.453408
| 0
| 0.99387
| 0.99387
| 0.892451
| 0.701964
| 1.809779
| 0
| 0.703793
| -0.519537
| -2.322941
| 2.511743
| -1.746875
| -2.560225
| -1.146439
| 1.507759
| 2.622993
| -1.049822
| 0.693147
| -6.714525
| 151.655
|
27
| 0.058269
| -2.956512
| 2.543961
| -0.019067
| -0.019067
| 1.004914
| 0.686118
| 1.732204
| 0
| -0.501405
| 0.253805
| -1.740643
| 2.418322
| -1.279616
| -3.999943
| -2.014239
| 1.268355
| 2.283708
| -0.820981
| 0
| -9.217149
| 96.5137
|
28
| 0.058269
| -2.501036
| 2.388763
| -0.020607
| 0.091968
| 1.012841
| 0.787549
| 1.804133
| 0
| -1.227521
| 0.045015
| -2.296316
| 2.591681
| -3.110271
| -3.550831
| -4.185131
| 1.422192
| 2.278446
| -0.916291
| 0.693147
| -12.234497
| 133.659
|
29
| 0.039221
| -2.780621
| 0
| -0.243548
| -0.243548
| 0.660159
| 0.533583
| 2.010158
| 0
| -0.204488
| 0.515206
| -2.647053
| 2.543741
| -2.572056
| -4.126081
| -3.500086
| 1.741203
| 2.337865
| -0.798508
| 0.693147
| -9.609323
| 113.911
|
30
| 0.058269
| -2.780621
| 2.482404
| 0.326923
| 0.420863
| 0.169349
| 0.203181
| 2.235184
| 0
| 2.655226
| 0.507822
| -1.680718
| 2.438365
| -2.482758
| 0.567607
| -0.626946
| 1.989804
| 2.415387
| -1.021651
| 1.098612
| -9.403758
| 121.435
|
31
| 0
| -3.729701
| 2.81481
| 0.11347
| 0.001578
| 1.130795
| 0.778664
| 1.578504
| 0
| -1.533976
| -0.06864
| -1.08238
| 2.357168
| -2.805846
| -2.603257
| -4.174627
| 1.000705
| 2.021203
| -0.867501
| 0.693147
| -8.200921
| 195.452
|
32
| 0.029559
| -2.830218
| 2.540026
| 0.138717
| 0.005038
| -0.030468
| 0.006723
| 2.238974
| 0
| 1.120365
| 0.714596
| -2.067438
| 2.245697
| -1.598371
| -0.676411
| -2.785531
| 1.982104
| 2.054124
| -0.891598
| 0.693147
| -6.739016
| 134.029
|
33
| 0.122218
| -2.631089
| 0
| 1.02936
| 0.810109
| 1.033345
| 0.742934
| 1.722552
| 0
| 0.429163
| 0.31269
| -0.0819
| 2.465486
| 0.986332
| 1.555515
| -1.830474
| 1.149115
| 2.309531
| -1.049822
| 1.098612
| -12.355567
| 131.264
|
34
| 0.019803
| -2.937463
| 0
| 0.409213
| 0.409213
| 0.585698
| 0.457183
| 2.033515
| 0
| -0.218914
| 0.161089
| -2.835571
| 2.490698
| -1.818161
| -2.646596
| -2.532006
| 1.743724
| 2.673431
| -0.84397
| 0.693147
| -8.609919
| 120.555
|
35
| 0.139762
| -2.97593
| 2.952303
| 0.979091
| 0.773965
| 1.554359
| 1.222684
| 1.616453
| 0
| -2.546482
| -0.301664
| -0.750748
| 2.839137
| -3.825394
| -4.390459
| -8.640055
| 1.220122
| 2.724422
| -0.967584
| 0.693147
| -19.485466
| 129.73
|
36
| 0.04879
| -3.057608
| 2.432736
| 0.068218
| 0.040038
| 1.199713
| 0.750878
| 1.659161
| 0
| 1.656049
| 0.043464
| -0.987192
| 2.410039
| 0.433762
| 1.68571
| -1.227742
| 0.950885
| 2.150214
| -0.84397
| 0.693147
| -18.491246
| 88.6254
|
37
| 0.113329
| -3.324236
| 0
| -0.91504
| -0.795131
| 1.233424
| 0.814282
| 1.617347
| 0
| -0.205296
| -0.011147
| -0.685675
| 2.431629
| -2.417996
| -0.92696
| -3.499845
| 0.977386
| 1.598235
| -0.776529
| 0.693147
| -14.083792
| 162.309
|
38
| 0.086178
| -3.057608
| 0
| -0.736976
| -0.484311
| 0.615298
| 0.40925
| 2.072618
| 0
| -1.81957
| -0.231013
| -3.044589
| 2.481869
| -2.121446
| -3.298643
| -3.324473
| 1.703948
| 2.061659
| -1.049822
| 1.098612
| -10.962136
| 127.336
|
39
| 0.04879
| -2.631089
| 2.316488
| -0.408078
| -0.400398
| 0.654819
| 0.514057
| 2.002695
| 0
| -1.512653
| -0.095647
| -2.828681
| 2.516752
| -1.350044
| -1.21228
| -3.086822
| 1.648736
| 2.047525
| -0.916291
| 1.098612
| -9.892153
| 173.975
|
40
| 0.019803
| -2.673649
| 2.361797
| 0.937052
| 0.937052
| 1.095119
| 0.910036
| 1.783374
| 0
| -0.117859
| 0.503437
| -2.865834
| 2.69341
| -2.417788
| -3.375451
| -3.51595
| 1.472128
| 2.621504
| -1.021651
| 1.098612
| -9.108464
| 136.635
|
41
| 0.076961
| -2.673649
| 0
| -0.132236
| -0.019053
| 0.821363
| 0.656318
| 1.900375
| 0
| -0.64695
| -0.204359
| -2.66446
| 2.556692
| -2.144348
| -3.817749
| -1.595022
| 1.588398
| 2.400746
| -0.798508
| 0.693147
| -12.818994
| 136.62
|
42
| 0
| -3.079114
| 2.683074
| -0.051281
| 0.214325
| 0.431926
| 0.357649
| 1.861239
| 0
| -0.388113
| 0.244398
| -1.981892
| 2.218888
| -4.083672
| -2.519504
| -1.982852
| 1.413958
| 1.986901
| -0.867501
| 0.693147
| -8.898967
| 152.405
|
43
| 0.10436
| -2.673649
| 0
| -0.187266
| -0.135168
| 0.342801
| 0.237222
| 2.27903
| 0
| -1.780399
| -0.781535
| -3.439744
| 2.516252
| -2.735213
| -2.916116
| -4.05937
| 2.064379
| 2.202079
| -0.820981
| 0
| -10.741479
| 129.284
|
44
| 0.076961
| -2.900422
| 2.789937
| -0.393102
| -0.092018
| 0.676647
| 0.596436
| 1.783694
| 0
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|
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46
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50
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51
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55
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61
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|
62
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|
63
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| 140.814
|
67
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|
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| 128.052
|
69
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| -11.235189
| 97.3354
|
70
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| 2.45216
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| 92.6791
|
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| 99.2526
|
72
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| 148.007
|
73
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| 135.001
|
74
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| 152.261
|
75
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| 2.167315
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| 132.672
|
76
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| 190.531
|
77
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| 1.098612
| -11.828016
| 101.477
|
78
| 0
| -3.296837
| 0
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| 0.768333
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| 1.155434
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| 1.098612
| -12.952285
| 137.191
|
79
| 0.019803
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| 0.942888
| 1.758897
| 1.29523
| 1.541823
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| 2.731291
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| 0
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| 168.505
|
80
| 0.086178
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| 2.102914
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| 121.038
|
81
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| 105.139
|
82
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| 2.200404
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| -0.916291
| 1.386294
| -9.351755
| 167.812
|
83
| 0.10436
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| 0.087874
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| 2.296396
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| 94.3915
|
84
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| 1.027454
| 0.773364
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| 1.390137
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| -0.941609
| 1.098612
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| 91.3579
|
85
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| 1.883624
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| 1.561927
| 1.68969
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| 0.693147
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| 134.019
|
86
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| 2.085796
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| 1.043691
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| -1.944325
| 1.407811
| 2.178132
| -0.867501
| 1.386294
| -13.107027
| 170.301
|
87
| 0.04879
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| 0
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| -0.37571
| 0.807819
| 0.654061
| 1.832901
| 0
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| 0.065285
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| -4.180321
| -6.29596
| -4.920543
| 1.543042
| 2.01835
| -0.994252
| 0
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| 144.438
|
88
| 0
| -3.146555
| 2.527327
| -0.086547
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| 0.118279
| 0.134473
| 2.159303
| 0
| 3.34148
| 0.413548
| -0.24378
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| 0.111977
| 1.889143
| 2.006575
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| 1.098612
| -10.989397
| 202.284
|
89
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| 2.436241
| 0.386178
| 0.238395
| 0.979311
| 0.674806
| 1.878274
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| 1.431841
| 2.40571
| -0.994252
| 0.693147
| -10.258109
| 164.238
|
90
| 0.058269
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| 2.466403
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| 0.24125
| 0.215849
| 2.135916
| 0
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| -0.24926
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| -2.572113
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| 1.857688
| 2.007355
| -0.755023
| 1.386294
| -11.331925
| 157.623
|
91
| 0.086178
| -2.796881
| 0
| -0.410417
| -0.410417
| 0.907418
| 0.68163
| 1.893925
| 0
| 1.068914
| -0.071101
| -0.972912
| 2.575554
| -2.59305
| -1.354768
| -2.915786
| 1.542336
| 2.021203
| -0.891598
| 1.098612
| -11.714351
| 164.711
|
92
| 0.09531
| -2.995732
| 0
| 0.528792
| 0.380071
| 1.666502
| 0.908858
| 1.88189
| 0
| 0.23978
| -0.016567
| -0.966673
| 2.790748
| 0.591738
| 0.650043
| -4.463836
| 1.043241
| 2.544244
| -0.798508
| 1.098612
| -14.929308
| 116.113
|
93
| 0.067659
| -2.900422
| 0
| -0.505068
| -0.505068
| -0.076374
| -0.026485
| 2.387927
| 0
| -1.792708
| -0.132989
| -2.881143
| 2.379676
| -2.68697
| -3.247944
| -3.94762
| 2.200404
| 2.281627
| -0.867501
| 0.693147
| -8.625001
| 92.5648
|
94
| 0.131028
| -2.995732
| 0
| 0.105881
| 0.096077
| 0.464073
| 0.369987
| 1.995761
| 0
| -1.342549
| -0.396947
| -2.570388
| 2.365748
| -1.723979
| -1.459356
| -1.507581
| 1.653627
| 2.32679
| -0.776529
| 0.693147
| -11.491481
| 163.632
|
95
| 0.10436
| -2.918771
| 2.907447
| -0.694469
| -0.57266
| 0.949826
| 0.409845
| 1.634267
| 0
| -0.538165
| -0.410713
| -0.0819
| 2.044112
| 0.858856
| 0.791508
| -1.691815
| 0.838762
| 1.334317
| -1.139434
| 1.098612
| -7.677914
| 128.721
|
96
| 0.10436
| -2.718101
| 2.398804
| -0.365142
| -0.612648
| 0.395049
| 0.415436
| 1.895999
| 0
| -1.331204
| 0.538122
| -3.3203
| 2.311436
| -1.315198
| -2.367422
| -1.588045
| 1.549561
| 1.649428
| -0.941609
| 0
| -8.752126
| 84.4982
|
97
| 0.067659
| -2.97593
| 2.292535
| 0.423958
| 0.509544
| 0.642923
| 0.405439
| 1.850767
| 0
| -1.230558
| -0.259998
| -4.071396
| 2.256206
| -1.788577
| -2.152105
| -3.131132
| 1.407322
| 2.536494
| -0.84397
| 0.693147
| -8.747644
| 118.234
|
98
| 0.067659
| -3.036554
| 0
| 0.240918
| 0.165891
| 0.242916
| 0.225753
| 2.092469
| 0
| -1.601249
| -0.725079
| -2.256183
| 2.318222
| -3.976475
| -3.17075
| -2.391222
| 1.850453
| 2.180915
| -0.916291
| 0.693147
| -7.455365
| 94.678
|
99
| 0
| -2.780621
| 2.938103
| 0.420266
| 0.420266
| 1.114154
| 0.711043
| 1.531303
| 0
| 1.502249
| -0.195983
| -1.105871
| 2.242347
| -2.971014
| -1.141142
| -2.512595
| 0.953278
| 1.986901
| -0.916291
| 0.693147
| -6.156979
| 125.669
|
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