REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fgk_1_B DATA FIRST_RESID 461 DATA SEQUENCE SEYELPEDPR WELPRDRLVL GKPLGEGAFG QVVLAEAIGL XXXXPNRVTK DATA SEQUENCE VAVKMLKSDA TEKDLSDLIS EMEMMKMIGK HKNIINLLGA CTQDGPLYVI DATA SEQUENCE VEYASKGNLR EYLQARRXXX XXXXXXXXXX XXXQLSSKDL VSCAYQVARG DATA SEQUENCE MEYLASKKCI HRDLAARNVL VTEDNVMKIA DFGLAXXXXX XDYYKKXXXG DATA SEQUENCE RLPVKWMAPE ALFDRIYTHQ SDVWSFGVLL WEIFTLGGSP YPGVPVEELF DATA SEQUENCE KLLKEGHRMD KPSNCTNELY MMMRDCWHAV PSQRPTFKQL VEDLDRIVAL DATA SEQUENCE T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 461 S HA 0.000 nan 4.470 nan 0.000 0.327 461 S C 0.000 174.551 174.600 -0.082 0.000 1.055 461 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 461 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 462 E N 0.505 120.628 120.200 -0.128 0.000 2.049 462 E HA -0.117 4.234 4.350 0.001 0.000 0.198 462 E C 1.604 177.951 176.600 -0.421 0.000 1.007 462 E CA 2.000 58.221 56.400 -0.298 0.000 0.809 462 E CB -0.850 28.622 29.700 -0.380 0.000 0.749 462 E HN 0.830 nan 8.360 nan 0.000 0.450 463 Y N 0.311 120.602 120.300 -0.015 0.000 2.522 463 Y HA 0.258 4.809 4.550 0.001 0.000 0.277 463 Y C 0.985 176.873 175.900 -0.020 0.000 1.104 463 Y CA 0.755 58.845 58.100 -0.016 0.000 1.260 463 Y CB 0.973 39.425 38.460 -0.013 0.000 1.151 463 Y HN 0.521 nan 8.280 nan 0.000 0.539 464 E N -0.302 119.965 120.200 0.111 0.000 2.375 464 E HA 0.442 4.793 4.350 0.001 0.000 0.280 464 E C -1.633 174.982 176.600 0.026 0.000 0.972 464 E CA -0.654 55.781 56.400 0.058 0.000 0.782 464 E CB 1.586 31.323 29.700 0.062 0.000 1.229 464 E HN -0.042 nan 8.360 nan 0.000 0.439 465 L N 1.064 122.292 121.223 0.008 0.000 2.375 465 L HA 0.543 4.883 4.340 0.001 0.000 0.268 465 L C -2.115 174.761 176.870 0.010 0.000 1.058 465 L CA -2.287 52.553 54.840 0.001 0.000 0.803 465 L CB 0.570 42.622 42.059 -0.012 0.000 1.212 465 L HN 0.413 nan 8.230 nan 0.000 0.451 466 P HA 0.065 nan 4.420 nan 0.000 0.269 466 P C -0.920 176.395 177.300 0.025 0.000 1.215 466 P CA -0.153 62.958 63.100 0.019 0.000 0.780 466 P CB 0.604 32.315 31.700 0.018 0.000 0.898 467 E N 1.139 121.357 120.200 0.030 0.000 2.204 467 E HA 0.273 4.623 4.350 0.001 0.000 0.276 467 E C -1.048 175.586 176.600 0.056 0.000 0.974 467 E CA -0.508 55.915 56.400 0.039 0.000 0.815 467 E CB 0.689 30.407 29.700 0.030 0.000 1.119 467 E HN 0.221 nan 8.360 nan 0.000 0.393 468 D N 4.866 125.314 120.400 0.080 0.000 2.363 468 D HA 0.250 4.890 4.640 0.001 0.000 0.258 468 D C -2.131 174.237 176.300 0.113 0.000 1.259 468 D CA -2.165 51.904 54.000 0.115 0.000 0.921 468 D CB 1.519 42.427 40.800 0.180 0.000 1.201 468 D HN 0.225 nan 8.370 nan 0.000 0.524 469 P HA -0.183 nan 4.420 nan 0.000 0.218 469 P C 1.204 178.502 177.300 -0.003 0.000 1.152 469 P CA 1.257 64.374 63.100 0.028 0.000 0.857 469 P CB 0.289 31.994 31.700 0.008 0.000 0.787 470 R N -2.300 118.180 120.500 -0.034 0.000 2.139 470 R HA -0.150 4.190 4.340 0.001 0.000 0.243 470 R C 1.746 177.824 176.300 -0.370 0.000 1.145 470 R CA 1.693 57.662 56.100 -0.218 0.000 0.976 470 R CB -0.699 29.443 30.300 -0.264 0.000 0.866 470 R HN 0.381 nan 8.270 nan 0.000 0.449 471 W N 0.108 121.418 121.300 0.017 0.000 2.975 471 W HA 0.188 4.848 4.660 0.001 0.000 0.316 471 W C 0.221 176.752 176.519 0.020 0.000 1.131 471 W CA -0.831 56.526 57.345 0.020 0.000 1.624 471 W CB 0.452 29.926 29.460 0.023 0.000 1.038 471 W HN -0.124 nan 8.180 nan 0.000 0.571 472 E N 1.853 122.172 120.200 0.198 0.000 2.415 472 E HA 0.188 4.539 4.350 0.001 0.000 0.263 472 E C -0.972 175.688 176.600 0.099 0.000 0.995 472 E CA 0.226 56.704 56.400 0.131 0.000 0.915 472 E CB 0.407 30.157 29.700 0.083 0.000 0.951 472 E HN -0.039 nan 8.360 nan 0.000 0.449 473 L N 6.662 127.945 121.223 0.100 0.000 2.362 473 L HA 0.546 4.886 4.340 0.001 0.000 0.275 473 L C -2.515 174.396 176.870 0.068 0.000 0.998 473 L CA -2.131 52.759 54.840 0.083 0.000 0.820 473 L CB 1.949 44.069 42.059 0.102 0.000 1.270 473 L HN 0.493 nan 8.230 nan 0.000 0.415 474 P HA 0.237 nan 4.420 nan 0.000 0.267 474 P C -0.049 177.284 177.300 0.054 0.000 1.205 474 P CA -0.077 63.048 63.100 0.041 0.000 0.765 474 P CB 0.631 32.349 31.700 0.030 0.000 0.828 475 R N 2.491 123.024 120.500 0.054 0.000 2.159 475 R HA -0.152 4.188 4.340 0.001 0.000 0.237 475 R C 1.501 177.843 176.300 0.070 0.000 1.131 475 R CA 1.679 57.829 56.100 0.082 0.000 0.982 475 R CB -0.498 29.844 30.300 0.069 0.000 0.868 475 R HN 0.660 nan 8.270 nan 0.000 0.453 476 D N 0.522 120.950 120.400 0.046 0.000 2.264 476 D HA -0.187 4.454 4.640 0.001 0.000 0.208 476 D C 1.128 177.447 176.300 0.032 0.000 0.966 476 D CA 0.777 54.798 54.000 0.035 0.000 0.864 476 D CB -0.153 40.662 40.800 0.024 0.000 0.933 476 D HN 0.204 nan 8.370 nan 0.000 0.499 477 R N -0.288 120.234 120.500 0.037 0.000 2.391 477 R HA 0.300 4.641 4.340 0.001 0.000 0.249 477 R C -0.389 175.931 176.300 0.033 0.000 0.957 477 R CA -0.230 55.889 56.100 0.031 0.000 1.093 477 R CB 0.185 30.504 30.300 0.032 0.000 1.156 477 R HN 0.109 nan 8.270 nan 0.000 0.526 478 L N -0.105 121.140 121.223 0.038 0.000 2.476 478 L HA 0.341 4.681 4.340 0.001 0.000 0.269 478 L C -1.352 175.523 176.870 0.009 0.000 0.965 478 L CA -0.681 54.174 54.840 0.026 0.000 0.845 478 L CB 2.219 44.313 42.059 0.058 0.000 1.259 478 L HN -0.265 nan 8.230 nan 0.000 0.403 479 V N 6.198 126.101 119.914 -0.019 0.000 2.334 479 V HA 0.389 4.509 4.120 0.001 0.000 0.281 479 V C 0.330 176.385 176.094 -0.065 0.000 1.016 479 V CA -0.604 61.678 62.300 -0.030 0.000 0.832 479 V CB 1.258 33.066 31.823 -0.026 0.000 0.999 479 V HN 0.613 nan 8.190 nan 0.000 0.439 480 L N 4.350 125.524 121.223 -0.081 0.000 2.456 480 L HA 0.501 4.842 4.340 0.001 0.000 0.272 480 L C 1.122 177.933 176.870 -0.099 0.000 1.189 480 L CA 0.575 55.340 54.840 -0.126 0.000 0.846 480 L CB 0.454 42.419 42.059 -0.156 0.000 1.111 480 L HN 0.777 nan 8.230 nan 0.000 0.475 481 G N 0.786 109.517 108.800 -0.115 0.000 3.252 481 G HA2 0.560 4.520 3.960 0.001 0.000 0.181 481 G HA3 0.560 4.520 3.960 0.001 0.000 0.181 481 G C -0.594 174.255 174.900 -0.085 0.000 1.187 481 G CA -0.227 44.816 45.100 -0.095 0.000 0.886 481 G HN 0.568 nan 8.290 nan 0.000 0.615 482 K N 1.552 121.905 120.400 -0.078 0.000 2.401 482 K HA 0.513 4.833 4.320 0.001 0.000 0.278 482 K C -2.126 174.440 176.600 -0.057 0.000 1.018 482 K CA -1.145 55.109 56.287 -0.056 0.000 0.981 482 K CB -0.503 31.973 32.500 -0.040 0.000 0.933 482 K HN 0.502 nan 8.250 nan 0.000 0.477 483 P HA 0.147 nan 4.420 nan 0.000 0.271 483 P C -0.173 177.120 177.300 -0.013 0.000 1.216 483 P CA -0.070 63.011 63.100 -0.032 0.000 0.776 483 P CB 0.710 32.397 31.700 -0.022 0.000 0.881 484 L N 0.995 122.215 121.223 -0.005 0.000 2.609 484 L HA 0.422 4.762 4.340 0.001 0.000 0.230 484 L C 1.142 178.026 176.870 0.023 0.000 1.087 484 L CA 0.361 55.218 54.840 0.028 0.000 0.874 484 L CB 0.237 42.331 42.059 0.059 0.000 1.114 484 L HN 0.610 nan 8.230 nan 0.000 0.488 485 G N -0.355 108.449 108.800 0.007 0.000 2.429 485 G HA2 0.456 4.416 3.960 0.001 0.000 0.300 485 G HA3 0.456 4.416 3.960 0.001 0.000 0.300 485 G C -1.674 173.225 174.900 -0.003 0.000 1.598 485 G CA -0.141 44.962 45.100 0.005 0.000 0.863 485 G HN -0.105 nan 8.290 nan 0.000 0.614 486 E N -0.662 119.537 120.200 -0.001 0.000 2.199 486 E HA 0.906 5.257 4.350 0.001 0.000 0.269 486 E C 0.422 177.020 176.600 -0.003 0.000 0.899 486 E CA -0.246 56.152 56.400 -0.003 0.000 0.772 486 E CB 2.108 31.807 29.700 -0.001 0.000 1.155 486 E HN 1.879 nan 8.360 nan 0.000 0.408 487 G N -0.908 107.888 108.800 -0.006 0.000 3.251 487 G HA2 0.624 4.585 3.960 0.001 0.000 0.248 487 G HA3 0.624 4.585 3.960 0.001 0.000 0.248 487 G C 1.253 176.150 174.900 -0.006 0.000 1.320 487 G CA 0.580 45.676 45.100 -0.007 0.000 0.982 487 G HN 1.240 nan 8.290 nan 0.000 0.575 488 A N -1.540 121.276 122.820 -0.007 0.000 1.870 488 A HA 0.239 4.560 4.320 0.001 0.000 0.219 488 A C 1.690 179.270 177.584 -0.007 0.000 1.224 488 A CA 3.500 55.534 52.037 -0.006 0.000 0.650 488 A CB -1.062 17.933 19.000 -0.008 0.000 0.836 488 A HN 1.900 nan 8.150 nan 0.000 0.454 489 F N -0.869 119.074 119.950 -0.011 0.000 2.790 489 F HA 0.547 5.074 4.527 0.001 0.000 0.347 489 F C 0.483 176.276 175.800 -0.011 0.000 1.252 489 F CA 0.198 58.191 58.000 -0.010 0.000 1.109 489 F CB -0.226 38.766 39.000 -0.013 0.000 1.205 489 F HN 0.701 nan 8.300 nan 0.000 0.510 490 G N -0.148 108.644 108.800 -0.012 0.000 2.498 490 G HA2 0.578 4.538 3.960 0.001 0.000 0.312 490 G HA3 0.578 4.538 3.960 0.001 0.000 0.312 490 G C -1.369 173.525 174.900 -0.011 0.000 1.230 490 G CA -0.770 44.322 45.100 -0.013 0.000 0.968 490 G HN 0.608 nan 8.290 nan 0.000 0.481 491 Q N -0.001 119.793 119.800 -0.010 0.000 2.345 491 Q HA 0.613 4.954 4.340 0.001 0.000 0.275 491 Q C -1.859 174.126 176.000 -0.025 0.000 1.063 491 Q CA -0.650 55.145 55.803 -0.014 0.000 0.819 491 Q CB 2.848 31.580 28.738 -0.009 0.000 1.356 491 Q HN 0.412 nan 8.270 nan 0.000 0.418 492 V N 3.714 123.610 119.914 -0.029 0.000 2.531 492 V HA 0.636 4.757 4.120 0.001 0.000 0.301 492 V C -0.466 175.599 176.094 -0.048 0.000 1.034 492 V CA -0.649 61.629 62.300 -0.037 0.000 0.865 492 V CB 1.619 33.431 31.823 -0.018 0.000 0.995 492 V HN 0.630 nan 8.190 nan 0.000 0.424 493 V N 3.412 123.277 119.914 -0.082 0.000 2.876 493 V HA 0.775 4.895 4.120 0.001 0.000 0.312 493 V C -0.774 175.243 176.094 -0.129 0.000 1.085 493 V CA -1.040 61.200 62.300 -0.100 0.000 0.945 493 V CB 1.931 33.677 31.823 -0.127 0.000 1.017 493 V HN 0.706 nan 8.190 nan 0.000 0.428 494 L N 3.671 124.803 121.223 -0.152 0.000 2.417 494 L HA 0.882 5.222 4.340 0.001 0.000 0.268 494 L C 0.252 176.992 176.870 -0.217 0.000 1.158 494 L CA 1.044 55.731 54.840 -0.256 0.000 0.819 494 L CB 0.678 42.537 42.059 -0.334 0.000 1.112 494 L HN 1.413 nan 8.230 nan 0.000 0.458 495 A N 3.893 126.578 122.820 -0.225 0.000 2.609 495 A HA 0.689 5.010 4.320 0.001 0.000 0.291 495 A C -1.371 176.132 177.584 -0.134 0.000 1.096 495 A CA -0.729 51.211 52.037 -0.161 0.000 0.684 495 A CB 1.099 20.009 19.000 -0.150 0.000 1.282 495 A HN 0.681 nan 8.150 nan 0.000 0.412 496 E N 0.478 120.624 120.200 -0.089 0.000 2.129 496 E HA 0.545 4.896 4.350 0.001 0.000 0.268 496 E C -0.470 176.111 176.600 -0.031 0.000 0.900 496 E CA -0.585 55.780 56.400 -0.058 0.000 0.755 496 E CB 2.018 31.690 29.700 -0.047 0.000 1.117 496 E HN 0.804 nan 8.360 nan 0.000 0.410 497 A N 3.644 126.455 122.820 -0.015 0.000 2.312 497 A HA 0.602 4.922 4.320 0.001 0.000 0.326 497 A C -0.561 177.030 177.584 0.011 0.000 1.172 497 A CA -0.563 51.477 52.037 0.007 0.000 0.821 497 A CB 0.366 19.379 19.000 0.022 0.000 1.166 497 A HN 0.501 nan 8.150 nan 0.000 0.493 498 I N 1.182 121.762 120.570 0.015 0.000 2.406 498 I HA 0.573 4.743 4.170 0.001 0.000 0.290 498 I C 1.043 177.170 176.117 0.017 0.000 0.999 498 I CA 0.535 61.843 61.300 0.013 0.000 1.124 498 I CB 1.718 39.724 38.000 0.010 0.000 1.289 498 I HN 1.095 nan 8.210 nan 0.000 0.441 499 G N 5.335 114.143 108.800 0.014 0.000 2.246 499 G HA2 -0.223 3.737 3.960 0.001 0.000 0.273 499 G HA3 -0.223 3.737 3.960 0.001 0.000 0.273 499 G C 0.343 175.251 174.900 0.014 0.000 1.055 499 G CA -0.199 44.908 45.100 0.012 0.000 0.851 499 G HN 0.531 nan 8.290 nan 0.000 0.500 506 N N 0.295 118.997 118.700 0.003 0.000 2.187 506 N HA 0.417 5.157 4.740 0.001 0.000 0.212 506 N C 0.988 176.501 175.510 0.005 0.000 1.152 506 N CA 0.549 53.601 53.050 0.004 0.000 0.872 506 N CB 0.236 38.725 38.487 0.003 0.000 1.025 506 N HN 0.632 nan 8.380 nan 0.000 0.514 507 R N 0.643 121.147 120.500 0.006 0.000 2.441 507 R HA 0.716 5.056 4.340 0.001 0.000 0.284 507 R C 0.519 176.824 176.300 0.009 0.000 1.070 507 R CA 0.116 56.220 56.100 0.007 0.000 1.047 507 R CB -0.354 29.951 30.300 0.008 0.000 1.016 507 R HN 0.978 nan 8.270 nan 0.000 0.477 508 V N -0.503 119.416 119.914 0.008 0.000 2.472 508 V HA 0.831 4.951 4.120 0.001 0.000 0.290 508 V C -0.162 175.938 176.094 0.010 0.000 1.037 508 V CA -0.472 61.832 62.300 0.006 0.000 0.908 508 V CB 1.905 33.728 31.823 -0.000 0.000 0.985 508 V HN 0.822 nan 8.190 nan 0.000 0.454 509 T N 4.085 118.645 114.554 0.011 0.000 2.812 509 T HA 0.456 4.806 4.350 0.001 0.000 0.282 509 T C -0.376 174.329 174.700 0.008 0.000 0.990 509 T CA -0.539 61.574 62.100 0.021 0.000 0.960 509 T CB 1.442 70.329 68.868 0.033 0.000 0.948 509 T HN 0.894 nan 8.240 nan 0.000 0.438 510 K N 3.204 123.613 120.400 0.014 0.000 2.349 510 K HA 0.446 4.766 4.320 0.001 0.000 0.288 510 K C -0.216 176.379 176.600 -0.008 0.000 1.058 510 K CA -0.328 55.933 56.287 -0.043 0.000 0.953 510 K CB -0.075 32.412 32.500 -0.022 0.000 0.997 510 K HN 0.520 nan 8.250 nan 0.000 0.477 511 V N 0.438 120.306 119.914 -0.077 0.000 3.141 511 V HA 0.921 5.041 4.120 0.001 0.000 0.312 511 V C -0.854 175.199 176.094 -0.069 0.000 1.157 511 V CA -1.184 61.114 62.300 -0.003 0.000 1.041 511 V CB 1.729 33.560 31.823 0.014 0.000 1.071 511 V HN 0.719 nan 8.190 nan 0.000 0.441 512 A N 1.072 123.906 122.820 0.024 0.000 2.317 512 A HA 0.865 5.186 4.320 0.001 0.000 0.327 512 A C -0.686 176.880 177.584 -0.030 0.000 1.178 512 A CA -0.670 51.370 52.037 0.004 0.000 0.817 512 A CB 1.454 20.515 19.000 0.102 0.000 1.189 512 A HN 1.399 nan 8.150 nan 0.000 0.489 513 V N 3.350 123.218 119.914 -0.078 0.000 2.407 513 V HA 0.302 4.422 4.120 0.001 0.000 0.291 513 V C -0.150 175.892 176.094 -0.088 0.000 1.018 513 V CA -0.663 61.576 62.300 -0.103 0.000 0.842 513 V CB 1.425 33.113 31.823 -0.224 0.000 0.996 513 V HN 0.892 nan 8.190 nan 0.000 0.426 514 K N 6.806 127.180 120.400 -0.044 0.000 2.201 514 K HA 0.813 5.133 4.320 0.001 0.000 0.278 514 K C -0.362 176.250 176.600 0.020 0.000 1.027 514 K CA -0.296 55.974 56.287 -0.027 0.000 0.909 514 K CB 1.482 33.959 32.500 -0.038 0.000 1.062 514 K HN 0.823 nan 8.250 nan 0.000 0.465 515 M N 0.558 120.175 119.600 0.028 0.000 2.813 515 M HA 0.448 4.929 4.480 0.001 0.000 0.270 515 M C -1.449 174.881 176.300 0.050 0.000 1.267 515 M CA -1.135 54.224 55.300 0.099 0.000 0.822 515 M CB 1.024 33.730 32.600 0.177 0.000 1.671 515 M HN 0.280 nan 8.290 nan 0.000 0.468 516 L N 1.490 122.746 121.223 0.055 0.000 2.456 516 L HA 0.513 4.854 4.340 0.001 0.000 0.257 516 L C 0.228 177.113 176.870 0.026 0.000 1.162 516 L CA -0.770 54.084 54.840 0.023 0.000 0.808 516 L CB 0.781 42.846 42.059 0.010 0.000 1.136 516 L HN 0.658 nan 8.230 nan 0.000 0.466 517 K N -0.067 120.339 120.400 0.010 0.000 2.090 517 K HA 0.161 4.482 4.320 0.001 0.000 0.250 517 K C 1.089 177.694 176.600 0.008 0.000 1.004 517 K CA -0.122 56.171 56.287 0.009 0.000 0.919 517 K CB 1.337 33.839 32.500 0.002 0.000 1.045 517 K HN 0.713 nan 8.250 nan 0.000 0.471 518 S N 0.166 115.871 115.700 0.009 0.000 2.442 518 S HA -0.151 4.319 4.470 0.001 0.000 0.236 518 S C 1.003 175.602 174.600 -0.001 0.000 1.007 518 S CA 1.566 59.769 58.200 0.006 0.000 0.965 518 S CB -0.285 62.919 63.200 0.007 0.000 0.773 518 S HN 0.736 nan 8.310 nan 0.000 0.504 519 D N 1.527 121.926 120.400 -0.003 0.000 2.340 519 D HA 0.389 5.029 4.640 0.001 0.000 0.217 519 D C 0.624 176.918 176.300 -0.010 0.000 1.081 519 D CA 0.126 54.122 54.000 -0.006 0.000 0.842 519 D CB -0.329 40.468 40.800 -0.005 0.000 0.934 519 D HN 0.506 nan 8.370 nan 0.000 0.511 520 A N 0.689 123.502 122.820 -0.011 0.000 2.386 520 A HA 0.497 4.817 4.320 0.001 0.000 0.246 520 A C 0.853 178.424 177.584 -0.022 0.000 1.089 520 A CA 0.178 52.206 52.037 -0.016 0.000 0.790 520 A CB 0.129 19.120 19.000 -0.015 0.000 1.042 520 A HN 0.368 nan 8.150 nan 0.000 0.497 521 T N -2.020 112.519 114.554 -0.026 0.000 2.919 521 T HA 0.477 4.827 4.350 0.001 0.000 0.282 521 T C 0.765 175.442 174.700 -0.038 0.000 1.020 521 T CA 0.173 62.254 62.100 -0.032 0.000 0.994 521 T CB 1.137 69.988 68.868 -0.028 0.000 1.180 521 T HN 0.578 nan 8.240 nan 0.000 0.566 522 E N 0.270 120.443 120.200 -0.044 0.000 2.153 522 E HA -0.128 4.222 4.350 0.001 0.000 0.194 522 E C 1.980 178.555 176.600 -0.041 0.000 0.988 522 E CA 1.304 57.674 56.400 -0.050 0.000 0.811 522 E CB -0.170 29.497 29.700 -0.056 0.000 0.746 522 E HN 0.608 nan 8.360 nan 0.000 0.466 523 K N 0.438 120.816 120.400 -0.036 0.000 2.097 523 K HA -0.170 4.150 4.320 0.001 0.000 0.205 523 K C 1.212 177.792 176.600 -0.034 0.000 1.050 523 K CA 1.620 57.887 56.287 -0.033 0.000 0.938 523 K CB -0.194 32.289 32.500 -0.029 0.000 0.718 523 K HN 0.189 nan 8.250 nan 0.000 0.442 524 D N 1.227 121.607 120.400 -0.032 0.000 2.117 524 D HA -0.180 4.460 4.640 0.001 0.000 0.197 524 D C 1.954 178.233 176.300 -0.035 0.000 0.987 524 D CA 0.721 54.702 54.000 -0.032 0.000 0.829 524 D CB -0.136 40.648 40.800 -0.027 0.000 0.961 524 D HN 0.146 nan 8.370 nan 0.000 0.460 525 L N 0.984 122.186 121.223 -0.036 0.000 2.012 525 L HA -0.157 4.183 4.340 0.001 0.000 0.210 525 L C 2.360 179.206 176.870 -0.040 0.000 1.073 525 L CA 1.724 56.542 54.840 -0.038 0.000 0.748 525 L CB -1.101 40.932 42.059 -0.043 0.000 0.891 525 L HN -0.093 nan 8.230 nan 0.000 0.431 526 S N -0.877 114.799 115.700 -0.040 0.000 2.374 526 S HA -0.222 4.248 4.470 0.001 0.000 0.227 526 S C 1.722 176.296 174.600 -0.043 0.000 1.037 526 S CA 1.716 59.893 58.200 -0.039 0.000 1.024 526 S CB -0.478 62.700 63.200 -0.036 0.000 0.861 526 S HN 0.620 nan 8.310 nan 0.000 0.456 527 D N 0.780 121.153 120.400 -0.045 0.000 2.117 527 D HA -0.032 4.608 4.640 0.001 0.000 0.198 527 D C 1.857 178.120 176.300 -0.062 0.000 0.982 527 D CA 0.764 54.732 54.000 -0.053 0.000 0.828 527 D CB -0.536 40.234 40.800 -0.050 0.000 0.967 527 D HN 0.368 nan 8.370 nan 0.000 0.464 528 L N 0.690 121.880 121.223 -0.055 0.000 2.093 528 L HA -0.020 4.320 4.340 0.001 0.000 0.208 528 L C 2.030 178.860 176.870 -0.066 0.000 1.085 528 L CA 1.190 55.994 54.840 -0.060 0.000 0.755 528 L CB -0.350 41.684 42.059 -0.042 0.000 0.904 528 L HN -0.015 nan 8.230 nan 0.000 0.435 529 I N -0.907 119.629 120.570 -0.057 0.000 2.252 529 I HA -0.264 3.906 4.170 0.001 0.000 0.245 529 I C 2.495 178.573 176.117 -0.065 0.000 1.102 529 I CA 1.287 62.552 61.300 -0.057 0.000 1.385 529 I CB -0.479 37.495 38.000 -0.043 0.000 1.064 529 I HN 0.383 nan 8.210 nan 0.000 0.414 530 S N 0.233 115.896 115.700 -0.061 0.000 2.382 530 S HA -0.268 4.202 4.470 0.001 0.000 0.228 530 S C 1.882 176.435 174.600 -0.079 0.000 1.027 530 S CA 1.449 59.613 58.200 -0.061 0.000 0.991 530 S CB -0.549 62.618 63.200 -0.055 0.000 0.823 530 S HN 0.539 nan 8.310 nan 0.000 0.469 531 E N 1.118 121.259 120.200 -0.099 0.000 2.077 531 E HA -0.184 4.166 4.350 0.001 0.000 0.193 531 E C 2.138 178.648 176.600 -0.150 0.000 0.989 531 E CA 1.231 57.549 56.400 -0.137 0.000 0.800 531 E CB -0.263 29.341 29.700 -0.161 0.000 0.746 531 E HN 0.685 nan 8.360 nan 0.000 0.452 532 M N 0.569 120.084 119.600 -0.142 0.000 2.117 532 M HA -0.177 4.304 4.480 0.001 0.000 0.262 532 M C 1.751 177.944 176.300 -0.179 0.000 1.065 532 M CA 1.588 56.782 55.300 -0.176 0.000 1.114 532 M CB 0.046 32.554 32.600 -0.154 0.000 1.361 532 M HN -0.019 nan 8.290 nan 0.000 0.408 533 E N 0.327 120.455 120.200 -0.120 0.000 2.077 533 E HA -0.229 4.122 4.350 0.001 0.000 0.193 533 E C 1.869 178.431 176.600 -0.063 0.000 0.989 533 E CA 1.576 57.923 56.400 -0.088 0.000 0.800 533 E CB -0.603 29.067 29.700 -0.051 0.000 0.746 533 E HN 0.574 nan 8.360 nan 0.000 0.452 534 M N 0.206 119.774 119.600 -0.054 0.000 2.086 534 M HA -0.111 4.369 4.480 0.001 0.000 0.261 534 M C 2.147 178.466 176.300 0.032 0.000 1.067 534 M CA 1.435 56.730 55.300 -0.008 0.000 1.116 534 M CB -0.207 32.387 32.600 -0.011 0.000 1.348 534 M HN 0.011 nan 8.290 nan 0.000 0.407 535 M N -0.603 118.990 119.600 -0.012 0.000 2.149 535 M HA -0.269 4.212 4.480 0.001 0.000 0.261 535 M C 2.029 178.321 176.300 -0.013 0.000 1.064 535 M CA 1.764 57.088 55.300 0.039 0.000 1.102 535 M CB -0.603 31.939 32.600 -0.097 0.000 1.369 535 M HN 0.248 nan 8.290 nan 0.000 0.408 536 K N -0.228 120.103 120.400 -0.116 0.000 2.025 536 K HA -0.076 4.245 4.320 0.001 0.000 0.207 536 K C 2.022 178.664 176.600 0.070 0.000 1.049 536 K CA 1.121 57.366 56.287 -0.071 0.000 0.933 536 K CB -0.077 32.354 32.500 -0.115 0.000 0.714 536 K HN 0.232 nan 8.250 nan 0.000 0.438 537 M N 0.572 120.202 119.600 0.050 0.000 2.175 537 M HA -0.094 4.386 4.480 0.001 0.000 0.264 537 M C 2.184 178.529 176.300 0.075 0.000 1.063 537 M CA 1.478 56.816 55.300 0.063 0.000 1.119 537 M CB -0.612 32.011 32.600 0.038 0.000 1.377 537 M HN 0.158 nan 8.290 nan 0.000 0.415 538 I N -0.484 120.141 120.570 0.093 0.000 2.252 538 I HA -0.078 4.092 4.170 0.001 0.000 0.245 538 I C 1.316 177.545 176.117 0.187 0.000 1.102 538 I CA 0.830 62.188 61.300 0.097 0.000 1.385 538 I CB -0.548 37.531 38.000 0.132 0.000 1.064 538 I HN 0.449 nan 8.210 nan 0.000 0.414 539 G N 1.049 109.981 108.800 0.220 0.000 2.757 539 G HA2 -0.194 3.767 3.960 0.001 0.000 0.638 539 G HA3 -0.194 3.767 3.960 0.001 0.000 0.638 539 G C -0.520 174.534 174.900 0.257 0.000 1.344 539 G CA -0.768 44.492 45.100 0.265 0.000 0.855 539 G HN 0.191 nan 8.290 nan 0.000 0.537 540 K N 0.347 120.843 120.400 0.160 0.000 2.144 540 K HA 0.585 4.906 4.320 0.001 0.000 0.270 540 K C -0.062 176.372 176.600 -0.276 0.000 1.005 540 K CA -0.622 55.670 56.287 0.007 0.000 0.932 540 K CB 1.269 33.789 32.500 0.033 0.000 1.021 540 K HN 0.701 nan 8.250 nan 0.000 0.462 541 H N 0.449 119.264 119.070 -0.425 0.000 3.085 541 H HA 0.125 4.681 4.556 0.001 0.000 0.356 541 H C 0.247 175.395 175.328 -0.299 0.000 1.178 541 H CA 0.027 55.722 56.048 -0.588 0.000 1.214 541 H CB 1.631 30.738 29.762 -1.092 0.000 1.881 541 H HN 0.609 nan 8.280 nan 0.000 0.538 542 K N 2.776 122.727 120.400 -0.748 0.000 2.209 542 K HA -0.115 4.206 4.320 0.001 0.000 0.204 542 K C 0.871 177.390 176.600 -0.135 0.000 1.048 542 K CA 1.958 58.027 56.287 -0.364 0.000 0.940 542 K CB -0.658 31.623 32.500 -0.365 0.000 0.729 542 K HN 0.690 nan 8.250 nan 0.000 0.451 543 N N 0.063 118.807 118.700 0.072 0.000 2.376 543 N HA 0.286 5.027 4.740 0.001 0.000 0.249 543 N C -0.286 175.259 175.510 0.059 0.000 1.140 543 N CA -0.016 53.091 53.050 0.095 0.000 0.870 543 N CB 0.097 38.636 38.487 0.087 0.000 1.124 543 N HN 0.731 nan 8.380 nan 0.000 0.505 544 I N -4.015 116.585 120.570 0.049 0.000 2.894 544 I HA 0.504 4.674 4.170 0.001 0.000 0.302 544 I C -0.972 175.235 176.117 0.151 0.000 1.188 544 I CA -1.160 60.170 61.300 0.049 0.000 1.014 544 I CB 1.684 39.564 38.000 -0.201 0.000 1.242 544 I HN -0.263 nan 8.210 nan 0.000 0.430 545 I N 4.298 125.053 120.570 0.308 0.000 2.436 545 I HA 0.168 4.338 4.170 0.001 0.000 0.289 545 I C -0.038 176.231 176.117 0.254 0.000 1.083 545 I CA 0.289 61.718 61.300 0.215 0.000 1.372 545 I CB -0.313 37.776 38.000 0.148 0.000 1.408 545 I HN 0.626 nan 8.210 nan 0.000 0.516 546 N N 5.707 124.497 118.700 0.151 0.000 2.487 546 N HA 0.263 5.003 4.740 0.001 0.000 0.292 546 N C -0.402 175.160 175.510 0.086 0.000 1.108 546 N CA -0.735 52.400 53.050 0.141 0.000 0.956 546 N CB 2.317 40.872 38.487 0.113 0.000 1.176 546 N HN 0.351 nan 8.380 nan 0.000 0.484 547 L N 2.019 123.260 121.223 0.030 0.000 2.410 547 L HA 0.135 4.475 4.340 0.001 0.000 0.273 547 L C 0.646 177.571 176.870 0.091 0.000 1.152 547 L CA 0.492 55.272 54.840 -0.100 0.000 0.855 547 L CB 0.176 41.966 42.059 -0.447 0.000 1.129 547 L HN 0.555 nan 8.230 nan 0.000 0.463 548 L N 4.540 125.858 121.223 0.157 0.000 2.642 548 L HA 0.550 4.890 4.340 0.001 0.000 0.233 548 L C 0.896 178.022 176.870 0.426 0.000 1.077 548 L CA 0.311 55.339 54.840 0.313 0.000 0.879 548 L CB 0.041 42.204 42.059 0.172 0.000 1.151 548 L HN 0.831 nan 8.230 nan 0.000 0.495 549 G N -0.188 108.809 108.800 0.328 0.000 2.320 549 G HA2 0.619 4.579 3.960 0.001 0.000 0.296 549 G HA3 0.619 4.579 3.960 0.001 0.000 0.296 549 G C -2.213 172.801 174.900 0.189 0.000 1.306 549 G CA 0.090 45.412 45.100 0.371 0.000 0.836 549 G HN 0.082 nan 8.290 nan 0.000 0.517 550 A N -1.589 121.345 122.820 0.190 0.000 2.577 550 A HA 0.621 4.941 4.320 0.001 0.000 0.297 550 A C -1.026 176.627 177.584 0.115 0.000 1.060 550 A CA -0.235 51.875 52.037 0.122 0.000 0.697 550 A CB 1.059 20.099 19.000 0.067 0.000 1.281 550 A HN 1.704 nan 8.150 nan 0.000 0.402 551 C N 2.532 121.889 119.300 0.094 0.000 2.250 551 C HA 0.568 5.029 4.460 0.001 0.000 0.319 551 C C 1.648 176.602 174.990 -0.059 0.000 1.124 551 C CA 0.299 59.331 59.018 0.023 0.000 1.527 551 C CB -0.507 27.243 27.740 0.017 0.000 2.001 551 C HN 0.977 nan 8.230 nan 0.000 0.435 552 T N -1.418 113.118 114.554 -0.031 0.000 2.990 552 T HA 0.100 4.451 4.350 0.001 0.000 0.250 552 T C 0.446 175.116 174.700 -0.050 0.000 1.041 552 T CA 0.307 62.382 62.100 -0.043 0.000 1.010 552 T CB 0.199 69.064 68.868 -0.005 0.000 1.003 552 T HN 0.554 nan 8.240 nan 0.000 0.499 553 Q N 1.939 121.714 119.800 -0.041 0.000 2.230 553 Q HA 0.295 4.635 4.340 0.001 0.000 0.253 553 Q C -0.510 175.460 176.000 -0.050 0.000 0.919 553 Q CA -0.190 55.595 55.803 -0.031 0.000 0.908 553 Q CB 0.907 29.640 28.738 -0.009 0.000 1.245 553 Q HN 0.384 nan 8.270 nan 0.000 0.437 554 D N 1.295 121.673 120.400 -0.035 0.000 2.737 554 D HA -0.164 4.477 4.640 0.001 0.000 0.238 554 D C 0.326 176.586 176.300 -0.066 0.000 1.157 554 D CA 1.614 55.593 54.000 -0.035 0.000 0.694 554 D CB -0.906 39.880 40.800 -0.022 0.000 1.021 554 D HN 0.899 nan 8.370 nan 0.000 0.420 555 G N -0.022 108.726 108.800 -0.087 0.000 2.359 555 G HA2 0.160 4.120 3.960 0.001 0.000 0.303 555 G HA3 0.160 4.120 3.960 0.001 0.000 0.303 555 G C -2.883 171.895 174.900 -0.203 0.000 1.293 555 G CA -0.732 44.290 45.100 -0.130 0.000 0.964 555 G HN 0.070 nan 8.290 nan 0.000 0.531 556 P HA 0.320 nan 4.420 nan 0.000 0.264 556 P C -0.022 176.998 177.300 -0.467 0.000 1.183 556 P CA -0.162 62.771 63.100 -0.279 0.000 0.763 556 P CB 0.932 32.532 31.700 -0.165 0.000 0.807 557 L N 5.081 126.177 121.223 -0.211 0.000 2.410 557 L HA 0.163 4.503 4.340 0.001 0.000 0.273 557 L C -0.932 175.955 176.870 0.029 0.000 1.144 557 L CA 0.139 54.900 54.840 -0.133 0.000 0.863 557 L CB -0.784 41.246 42.059 -0.049 0.000 1.140 557 L HN 0.176 nan 8.230 nan 0.000 0.463 558 Y N 4.764 125.056 120.300 -0.014 0.000 2.328 558 Y HA 0.458 5.009 4.550 0.001 0.000 0.336 558 Y C -0.184 175.703 175.900 -0.022 0.000 0.960 558 Y CA -1.297 56.793 58.100 -0.016 0.000 1.134 558 Y CB 1.710 40.167 38.460 -0.006 0.000 1.166 558 Y HN 0.265 nan 8.280 nan 0.000 0.464 559 V N 6.263 126.247 119.914 0.116 0.000 2.318 559 V HA 0.319 4.439 4.120 0.001 0.000 0.271 559 V C 0.151 176.253 176.094 0.013 0.000 1.030 559 V CA -0.640 61.673 62.300 0.022 0.000 0.844 559 V CB 0.364 32.165 31.823 -0.037 0.000 1.015 559 V HN 0.545 nan 8.190 nan 0.000 0.460 560 I N 6.669 127.257 120.570 0.030 0.000 2.337 560 I HA 0.436 4.607 4.170 0.001 0.000 0.291 560 I C 0.184 176.313 176.117 0.021 0.000 1.046 560 I CA -0.171 61.148 61.300 0.031 0.000 1.324 560 I CB 1.135 39.175 38.000 0.067 0.000 1.409 560 I HN 0.514 nan 8.210 nan 0.000 0.494 561 V N 2.014 121.938 119.914 0.017 0.000 3.155 561 V HA 0.539 4.659 4.120 0.001 0.000 0.313 561 V C -0.162 175.971 176.094 0.065 0.000 1.162 561 V CA -1.057 61.260 62.300 0.027 0.000 1.048 561 V CB 1.625 33.445 31.823 -0.006 0.000 1.092 561 V HN 0.649 nan 8.190 nan 0.000 0.447 562 E N 0.831 121.077 120.200 0.076 0.000 2.414 562 E HA 0.165 4.515 4.350 0.001 0.000 0.263 562 E C -1.433 175.246 176.600 0.132 0.000 1.000 562 E CA 0.053 56.511 56.400 0.096 0.000 0.914 562 E CB 0.622 30.365 29.700 0.072 0.000 0.948 562 E HN 0.674 nan 8.360 nan 0.000 0.444 563 Y N 1.629 121.932 120.300 0.005 0.000 2.308 563 Y HA 0.412 4.962 4.550 0.001 0.000 0.329 563 Y C -0.700 175.200 175.900 -0.000 0.000 1.111 563 Y CA -1.316 56.783 58.100 -0.001 0.000 1.179 563 Y CB 1.062 39.520 38.460 -0.003 0.000 1.201 563 Y HN 0.442 nan 8.280 nan 0.000 0.483 564 A N 4.399 126.901 122.820 -0.529 0.000 2.508 564 A HA 0.399 4.719 4.320 0.001 0.000 0.336 564 A C 0.804 177.938 177.584 -0.751 0.000 1.360 564 A CA -0.021 51.718 52.037 -0.498 0.000 0.841 564 A CB -0.320 18.546 19.000 -0.223 0.000 1.136 564 A HN 0.956 nan 8.150 nan 0.000 0.489 565 S N 2.005 117.169 115.700 -0.894 0.000 2.419 565 S HA -0.176 4.294 4.470 0.001 0.000 0.235 565 S C 1.088 175.569 174.600 -0.199 0.000 1.019 565 S CA 1.493 59.349 58.200 -0.573 0.000 0.982 565 S CB -0.332 62.716 63.200 -0.254 0.000 0.789 565 S HN 0.665 nan 8.310 nan 0.000 0.490 566 K N 1.880 122.190 120.400 -0.149 0.000 2.520 566 K HA 0.384 4.704 4.320 0.001 0.000 0.205 566 K C 1.243 177.850 176.600 0.012 0.000 1.035 566 K CA 0.185 56.468 56.287 -0.007 0.000 1.188 566 K CB -0.219 32.333 32.500 0.088 0.000 0.894 566 K HN 0.499 nan 8.250 nan 0.000 0.497 567 G N 2.486 111.258 108.800 -0.047 0.000 2.601 567 G HA2 -0.365 3.595 3.960 0.001 0.000 0.261 567 G HA3 -0.365 3.595 3.960 0.001 0.000 0.261 567 G C -0.372 174.516 174.900 -0.019 0.000 1.289 567 G CA -0.026 45.066 45.100 -0.014 0.000 0.920 567 G HN 0.596 nan 8.290 nan 0.000 0.571 568 N N -0.598 118.108 118.700 0.011 0.000 2.445 568 N HA 0.453 5.194 4.740 0.001 0.000 0.264 568 N C 1.318 176.850 175.510 0.037 0.000 1.227 568 N CA 0.032 53.086 53.050 0.007 0.000 0.963 568 N CB 0.919 39.414 38.487 0.012 0.000 1.188 568 N HN 0.984 nan 8.380 nan 0.000 0.491 569 L N 0.316 121.550 121.223 0.019 0.000 2.079 569 L HA -0.064 4.276 4.340 0.001 0.000 0.210 569 L C 2.423 179.368 176.870 0.124 0.000 1.081 569 L CA 1.659 56.532 54.840 0.055 0.000 0.752 569 L CB -0.753 41.319 42.059 0.021 0.000 0.896 569 L HN 0.808 nan 8.230 nan 0.000 0.433 570 R N -0.246 120.310 120.500 0.095 0.000 2.070 570 R HA -0.195 4.145 4.340 0.001 0.000 0.233 570 R C 2.113 178.470 176.300 0.096 0.000 1.137 570 R CA 2.104 58.265 56.100 0.101 0.000 0.945 570 R CB -0.315 30.044 30.300 0.098 0.000 0.845 570 R HN 0.545 nan 8.270 nan 0.000 0.430 571 E N -0.719 119.536 120.200 0.093 0.000 2.110 571 E HA -0.237 4.113 4.350 0.001 0.000 0.193 571 E C 1.807 178.467 176.600 0.100 0.000 0.988 571 E CA 1.325 57.773 56.400 0.081 0.000 0.804 571 E CB -0.288 29.454 29.700 0.070 0.000 0.745 571 E HN 0.420 nan 8.360 nan 0.000 0.458 572 Y N 1.566 121.863 120.300 -0.006 0.000 2.145 572 Y HA -0.226 4.324 4.550 0.001 0.000 0.286 572 Y C 1.930 177.819 175.900 -0.018 0.000 1.145 572 Y CA 1.452 59.543 58.100 -0.014 0.000 1.148 572 Y CB -0.158 38.291 38.460 -0.018 0.000 0.981 572 Y HN -0.066 nan 8.280 nan 0.000 0.507 573 L N -0.150 121.133 121.223 0.099 0.000 1.994 573 L HA -0.273 4.068 4.340 0.001 0.000 0.208 573 L C 2.556 179.387 176.870 -0.065 0.000 1.071 573 L CA 1.832 56.664 54.840 -0.013 0.000 0.745 573 L CB -0.705 41.373 42.059 0.032 0.000 0.892 573 L HN 0.255 nan 8.230 nan 0.000 0.431 574 Q N -0.346 119.441 119.800 -0.022 0.000 2.124 574 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 574 Q C 2.256 178.226 176.000 -0.050 0.000 0.977 574 Q CA 1.416 57.203 55.803 -0.026 0.000 0.850 574 Q CB -0.242 28.500 28.738 0.006 0.000 0.901 574 Q HN 0.553 nan 8.270 nan 0.000 0.429 575 A N 0.687 123.467 122.820 -0.067 0.000 2.209 575 A HA -0.082 4.239 4.320 0.001 0.000 0.212 575 A C 1.356 178.866 177.584 -0.124 0.000 1.158 575 A CA 0.740 52.728 52.037 -0.081 0.000 0.742 575 A CB 0.019 18.974 19.000 -0.076 0.000 0.790 575 A HN 0.164 nan 8.150 nan 0.000 0.472 576 R N -0.881 119.522 120.500 -0.162 0.000 2.629 576 R HA 0.218 4.558 4.340 0.001 0.000 0.386 576 R C 0.224 176.454 176.300 -0.117 0.000 1.071 576 R CA -0.347 55.650 56.100 -0.172 0.000 1.104 576 R CB 0.513 30.638 30.300 -0.292 0.000 1.370 576 R HN 0.346 nan 8.270 nan 0.000 0.574 595 L N 1.899 123.086 121.223 -0.061 0.000 2.417 595 L HA 0.739 5.080 4.340 0.001 0.000 0.268 595 L C 1.298 178.167 176.870 -0.001 0.000 1.158 595 L CA -0.410 54.418 54.840 -0.020 0.000 0.819 595 L CB 1.579 43.630 42.059 -0.013 0.000 1.112 595 L HN 0.872 nan 8.230 nan 0.000 0.458 596 S N 0.304 116.015 115.700 0.018 0.000 2.672 596 S HA 0.241 4.712 4.470 0.001 0.000 0.276 596 S C 0.988 175.618 174.600 0.050 0.000 1.207 596 S CA -0.520 57.695 58.200 0.026 0.000 1.002 596 S CB 1.646 64.860 63.200 0.024 0.000 0.998 596 S HN 0.584 nan 8.310 nan 0.000 0.542 597 S N 0.819 116.553 115.700 0.057 0.000 2.400 597 S HA -0.134 4.336 4.470 0.001 0.000 0.232 597 S C 1.674 176.339 174.600 0.108 0.000 1.025 597 S CA 1.436 59.693 58.200 0.095 0.000 0.993 597 S CB -0.444 62.793 63.200 0.062 0.000 0.808 597 S HN 0.792 nan 8.310 nan 0.000 0.478 598 K N 0.903 121.345 120.400 0.069 0.000 2.103 598 K HA -0.099 4.222 4.320 0.001 0.000 0.204 598 K C 1.337 177.983 176.600 0.077 0.000 1.052 598 K CA 1.255 57.580 56.287 0.064 0.000 0.945 598 K CB -0.063 32.458 32.500 0.036 0.000 0.722 598 K HN 0.171 nan 8.250 nan 0.000 0.443 599 D N 1.061 121.503 120.400 0.069 0.000 2.117 599 D HA -0.169 4.471 4.640 0.001 0.000 0.197 599 D C 1.957 178.303 176.300 0.077 0.000 0.987 599 D CA 1.024 55.069 54.000 0.074 0.000 0.829 599 D CB -0.110 40.730 40.800 0.066 0.000 0.961 599 D HN 0.219 nan 8.370 nan 0.000 0.460 600 L N 0.409 121.673 121.223 0.068 0.000 2.056 600 L HA -0.128 4.212 4.340 0.001 0.000 0.207 600 L C 2.526 179.428 176.870 0.053 0.000 1.078 600 L CA 0.615 55.448 54.840 -0.012 0.000 0.749 600 L CB -0.347 41.686 42.059 -0.044 0.000 0.901 600 L HN -0.055 nan 8.230 nan 0.000 0.433 601 V N -1.253 118.794 119.914 0.221 0.000 2.548 601 V HA -0.235 3.886 4.120 0.001 0.000 0.249 601 V C 2.661 178.884 176.094 0.214 0.000 1.055 601 V CA 1.780 64.251 62.300 0.286 0.000 1.065 601 V CB -0.231 31.728 31.823 0.226 0.000 0.681 601 V HN 0.442 nan 8.190 nan 0.000 0.462 602 S N -0.828 114.966 115.700 0.157 0.000 2.368 602 S HA -0.237 4.234 4.470 0.001 0.000 0.225 602 S C 2.117 176.837 174.600 0.199 0.000 1.030 602 S CA 2.042 60.346 58.200 0.173 0.000 0.999 602 S CB -0.553 62.717 63.200 0.115 0.000 0.844 602 S HN 0.660 nan 8.310 nan 0.000 0.459 603 C N 1.628 121.003 119.300 0.125 0.000 2.413 603 C HA -0.003 4.458 4.460 0.001 0.000 0.276 603 C C 3.123 178.191 174.990 0.130 0.000 1.236 603 C CA 0.810 59.878 59.018 0.085 0.000 1.735 603 C CB -1.731 26.023 27.740 0.023 0.000 2.031 603 C HN 0.749 nan 8.230 nan 0.000 0.474 604 A N -0.994 121.924 122.820 0.163 0.000 1.933 604 A HA -0.203 4.117 4.320 0.001 0.000 0.218 604 A C 1.968 179.785 177.584 0.388 0.000 1.175 604 A CA 1.776 53.983 52.037 0.283 0.000 0.628 604 A CB -0.912 18.260 19.000 0.287 0.000 0.814 604 A HN 0.684 nan 8.150 nan 0.000 0.444 605 Y N 0.601 121.018 120.300 0.195 0.000 2.114 605 Y HA -0.261 4.290 4.550 0.000 0.000 0.284 605 Y C 2.479 178.443 175.900 0.107 0.000 1.143 605 Y CA 2.300 60.489 58.100 0.148 0.000 1.135 605 Y CB -0.684 37.840 38.460 0.106 0.000 0.980 605 Y HN 0.439 nan 8.280 nan 0.000 0.499 606 Q N -0.677 119.133 119.800 0.017 0.000 2.061 606 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 606 Q C 2.330 178.276 176.000 -0.090 0.000 0.984 606 Q CA 2.297 58.046 55.803 -0.090 0.000 0.846 606 Q CB -0.420 28.335 28.738 0.028 0.000 0.902 606 Q HN 0.415 nan 8.270 nan 0.000 0.421 607 V N 0.770 120.698 119.914 0.022 0.000 2.295 607 V HA -0.288 3.833 4.120 0.001 0.000 0.246 607 V C 2.241 178.269 176.094 -0.109 0.000 1.049 607 V CA 1.845 64.173 62.300 0.046 0.000 1.024 607 V CB -0.974 31.005 31.823 0.259 0.000 0.648 607 V HN 0.424 nan 8.190 nan 0.000 0.447 608 A N -0.290 122.448 122.820 -0.137 0.000 1.933 608 A HA -0.209 4.111 4.320 0.001 0.000 0.218 608 A C 2.382 179.740 177.584 -0.377 0.000 1.175 608 A CA 1.648 53.444 52.037 -0.403 0.000 0.628 608 A CB -0.462 18.371 19.000 -0.279 0.000 0.814 608 A HN 0.503 nan 8.150 nan 0.000 0.444 609 R N -0.975 119.306 120.500 -0.366 0.000 2.075 609 R HA -0.094 4.247 4.340 0.001 0.000 0.232 609 R C 2.460 178.523 176.300 -0.395 0.000 1.126 609 R CA 1.140 57.026 56.100 -0.357 0.000 0.963 609 R CB -0.711 29.358 30.300 -0.386 0.000 0.858 609 R HN 0.528 nan 8.270 nan 0.000 0.435 610 G N 1.211 109.808 108.800 -0.338 0.000 2.446 610 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 610 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 610 G C 1.412 176.055 174.900 -0.429 0.000 1.168 610 G CA 0.633 45.508 45.100 -0.376 0.000 0.771 610 G HN 0.073 nan 8.290 nan 0.000 0.551 611 M N 0.529 119.820 119.600 -0.515 0.000 2.175 611 M HA 0.008 4.488 4.480 0.001 0.000 0.264 611 M C 2.253 178.133 176.300 -0.699 0.000 1.063 611 M CA 1.123 55.957 55.300 -0.777 0.000 1.119 611 M CB -1.108 30.566 32.600 -1.542 0.000 1.377 611 M HN 0.498 nan 8.290 nan 0.000 0.415 612 E N -0.584 119.303 120.200 -0.521 0.000 2.110 612 E HA -0.254 4.097 4.350 0.001 0.000 0.193 612 E C 2.063 178.512 176.600 -0.252 0.000 0.988 612 E CA 1.247 57.489 56.400 -0.264 0.000 0.804 612 E CB -0.199 29.410 29.700 -0.153 0.000 0.745 612 E HN 0.482 nan 8.360 nan 0.000 0.458 613 Y N 1.195 121.227 120.300 -0.446 0.000 2.114 613 Y HA -0.187 4.363 4.550 0.001 0.000 0.284 613 Y C 2.048 177.753 175.900 -0.325 0.000 1.143 613 Y CA 1.798 59.643 58.100 -0.425 0.000 1.135 613 Y CB -0.344 37.672 38.460 -0.740 0.000 0.980 613 Y HN 0.009 nan 8.280 nan 0.000 0.499 614 L N -0.229 120.800 121.223 -0.323 0.000 2.042 614 L HA -0.274 4.066 4.340 0.001 0.000 0.210 614 L C 2.757 179.491 176.870 -0.226 0.000 1.076 614 L CA 1.310 55.967 54.840 -0.305 0.000 0.749 614 L CB -1.073 40.838 42.059 -0.246 0.000 0.893 614 L HN 0.363 nan 8.230 nan 0.000 0.432 615 A N 0.101 122.788 122.820 -0.222 0.000 1.933 615 A HA -0.211 4.109 4.320 0.001 0.000 0.218 615 A C 2.521 179.881 177.584 -0.373 0.000 1.175 615 A CA 1.895 53.765 52.037 -0.278 0.000 0.628 615 A CB -0.663 18.175 19.000 -0.271 0.000 0.814 615 A HN 0.534 nan 8.150 nan 0.000 0.444 616 S N -0.743 114.755 115.700 -0.336 0.000 2.423 616 S HA -0.056 4.414 4.470 0.001 0.000 0.231 616 S C 1.307 175.732 174.600 -0.292 0.000 1.014 616 S CA 1.146 59.167 58.200 -0.298 0.000 0.965 616 S CB -0.124 62.902 63.200 -0.291 0.000 0.785 616 S HN 0.366 nan 8.310 nan 0.000 0.495 617 K N 1.070 121.255 120.400 -0.358 0.000 2.500 617 K HA 0.227 4.548 4.320 0.001 0.000 0.206 617 K C 0.040 176.579 176.600 -0.102 0.000 1.034 617 K CA -0.089 56.035 56.287 -0.272 0.000 1.179 617 K CB 0.100 32.362 32.500 -0.396 0.000 0.884 617 K HN 0.284 nan 8.250 nan 0.000 0.493 618 K N -1.411 118.971 120.400 -0.030 0.000 3.426 618 K HA -0.203 4.117 4.320 0.001 0.000 0.315 618 K C 0.259 176.978 176.600 0.199 0.000 1.293 618 K CA 0.621 56.996 56.287 0.146 0.000 0.955 618 K CB -2.941 29.605 32.500 0.076 0.000 1.238 618 K HN 0.373 nan 8.250 nan 0.000 0.441 619 C N 1.839 121.229 119.300 0.151 0.000 2.482 619 C HA 0.510 4.971 4.460 0.001 0.000 0.378 619 C C 0.822 175.901 174.990 0.148 0.000 1.284 619 C CA -0.742 58.341 59.018 0.107 0.000 1.826 619 C CB -0.727 27.040 27.740 0.045 0.000 2.473 619 C HN 0.295 nan 8.230 nan 0.000 0.562 620 I N 7.465 128.057 120.570 0.037 0.000 2.330 620 I HA 0.211 4.382 4.170 0.001 0.000 0.289 620 I C 1.362 177.551 176.117 0.121 0.000 1.001 620 I CA -0.355 60.961 61.300 0.025 0.000 1.193 620 I CB 0.931 38.875 38.000 -0.093 0.000 1.345 620 I HN 0.800 nan 8.210 nan 0.000 0.461 621 H N 7.227 126.360 119.070 0.105 0.000 2.357 621 H HA -0.008 4.548 4.556 0.001 0.000 0.301 621 H C 1.209 176.595 175.328 0.097 0.000 1.082 621 H CA 1.709 57.827 56.048 0.117 0.000 1.342 621 H CB 0.427 30.270 29.762 0.136 0.000 1.389 621 H HN 0.612 nan 8.280 nan 0.000 0.511 622 R N -0.947 119.769 120.500 0.360 0.000 3.862 622 R HA -0.204 4.137 4.340 0.001 0.000 0.470 622 R C -0.293 176.205 176.300 0.329 0.000 0.879 622 R CA 1.440 57.728 56.100 0.313 0.000 1.508 622 R CB -1.470 28.841 30.300 0.019 0.000 2.170 622 R HN 0.342 nan 8.270 nan 0.000 0.496 623 D N 0.084 120.711 120.400 0.378 0.000 3.007 623 D HA 0.135 4.775 4.640 0.001 0.000 0.363 623 D C -1.101 175.115 176.300 -0.139 0.000 1.474 623 D CA -0.438 53.666 54.000 0.174 0.000 0.767 623 D CB 0.347 41.250 40.800 0.170 0.000 1.227 623 D HN 0.056 nan 8.370 nan 0.000 0.471 624 L N 1.646 122.736 121.223 -0.221 0.000 2.500 624 L HA 0.622 4.962 4.340 0.001 0.000 0.272 624 L C -0.469 176.356 176.870 -0.075 0.000 1.149 624 L CA 0.362 55.006 54.840 -0.325 0.000 0.897 624 L CB 0.197 42.228 42.059 -0.047 0.000 1.178 624 L HN 0.227 nan 8.230 nan 0.000 0.473 625 A N 4.004 126.719 122.820 -0.176 0.000 2.610 625 A HA 0.727 5.047 4.320 0.001 0.000 0.291 625 A C 0.556 178.096 177.584 -0.073 0.000 1.086 625 A CA -0.170 51.729 52.037 -0.231 0.000 0.677 625 A CB 0.588 19.022 19.000 -0.944 0.000 1.278 625 A HN 0.994 nan 8.150 nan 0.000 0.414 626 A N 0.468 123.320 122.820 0.054 0.000 1.978 626 A HA -0.149 4.172 4.320 0.001 0.000 0.220 626 A C 1.943 179.530 177.584 0.005 0.000 1.170 626 A CA 2.003 54.080 52.037 0.066 0.000 0.636 626 A CB -0.646 18.435 19.000 0.135 0.000 0.810 626 A HN 1.022 nan 8.150 nan 0.000 0.448 627 R N -0.756 119.707 120.500 -0.061 0.000 2.152 627 R HA -0.035 4.305 4.340 0.001 0.000 0.232 627 R C 0.395 176.670 176.300 -0.043 0.000 1.117 627 R CA 1.535 57.597 56.100 -0.063 0.000 0.981 627 R CB -0.451 29.771 30.300 -0.131 0.000 0.870 627 R HN 0.325 nan 8.270 nan 0.000 0.451 628 N N 0.741 119.413 118.700 -0.047 0.000 2.251 628 N HA 0.131 4.871 4.740 0.001 0.000 0.217 628 N C -1.116 174.427 175.510 0.055 0.000 1.124 628 N CA 0.083 53.145 53.050 0.021 0.000 0.843 628 N CB 1.372 39.894 38.487 0.058 0.000 1.024 628 N HN -0.020 nan 8.380 nan 0.000 0.501 629 V N 2.054 121.981 119.914 0.022 0.000 2.378 629 V HA 0.421 4.541 4.120 0.001 0.000 0.288 629 V C 0.061 176.146 176.094 -0.014 0.000 1.016 629 V CA -0.697 61.615 62.300 0.020 0.000 0.840 629 V CB 1.969 33.802 31.823 0.016 0.000 0.994 629 V HN -0.004 nan 8.190 nan 0.000 0.431 630 L N 4.942 126.151 121.223 -0.023 0.000 2.344 630 L HA 0.749 5.090 4.340 0.001 0.000 0.272 630 L C -0.603 176.191 176.870 -0.126 0.000 1.035 630 L CA -0.987 53.814 54.840 -0.064 0.000 0.807 630 L CB 2.000 44.031 42.059 -0.047 0.000 1.237 630 L HN 0.315 nan 8.230 nan 0.000 0.442 631 V N -0.276 119.525 119.914 -0.188 0.000 2.448 631 V HA 0.389 4.509 4.120 0.001 0.000 0.295 631 V C 0.361 176.324 176.094 -0.219 0.000 1.025 631 V CA -0.696 61.439 62.300 -0.276 0.000 0.859 631 V CB 1.657 33.141 31.823 -0.565 0.000 0.988 631 V HN 0.934 nan 8.190 nan 0.000 0.431 632 T N 0.313 114.758 114.554 -0.182 0.000 2.788 632 T HA 0.267 4.617 4.350 0.001 0.000 0.280 632 T C 0.983 175.615 174.700 -0.113 0.000 0.984 632 T CA -0.071 61.935 62.100 -0.157 0.000 0.972 632 T CB 1.180 69.986 68.868 -0.105 0.000 1.039 632 T HN 0.639 nan 8.240 nan 0.000 0.530 633 E N -0.034 120.113 120.200 -0.088 0.000 2.267 633 E HA -0.133 4.218 4.350 0.001 0.000 0.197 633 E C 0.931 177.528 176.600 -0.006 0.000 0.998 633 E CA 1.249 57.631 56.400 -0.031 0.000 0.830 633 E CB -0.316 29.380 29.700 -0.006 0.000 0.751 633 E HN 0.639 nan 8.360 nan 0.000 0.491 634 D N 0.264 120.653 120.400 -0.018 0.000 2.395 634 D HA 0.048 4.689 4.640 0.001 0.000 0.226 634 D C -0.311 175.984 176.300 -0.009 0.000 1.146 634 D CA -0.011 53.987 54.000 -0.004 0.000 0.830 634 D CB 0.040 40.836 40.800 -0.006 0.000 0.958 634 D HN 0.160 nan 8.370 nan 0.000 0.501 635 N N 0.210 118.894 118.700 -0.026 0.000 2.725 635 N HA -0.151 4.590 4.740 0.001 0.000 0.249 635 N C -0.405 175.048 175.510 -0.096 0.000 1.103 635 N CA 0.301 53.314 53.050 -0.061 0.000 0.707 635 N CB -1.455 37.059 38.487 0.046 0.000 1.043 635 N HN 0.124 nan 8.380 nan 0.000 0.553 636 V N 1.559 121.415 119.914 -0.096 0.000 2.465 636 V HA 0.273 4.394 4.120 0.001 0.000 0.279 636 V C 0.948 176.976 176.094 -0.110 0.000 1.045 636 V CA -0.382 61.872 62.300 -0.078 0.000 0.938 636 V CB 1.534 33.323 31.823 -0.057 0.000 0.986 636 V HN 0.098 nan 8.190 nan 0.000 0.467 637 M N 5.139 124.686 119.600 -0.087 0.000 2.185 637 M HA 0.418 4.899 4.480 0.001 0.000 0.357 637 M C -0.242 176.032 176.300 -0.043 0.000 1.260 637 M CA 0.208 55.457 55.300 -0.085 0.000 1.124 637 M CB 0.237 32.806 32.600 -0.050 0.000 1.600 637 M HN 0.522 nan 8.290 nan 0.000 0.467 638 K N 3.401 123.783 120.400 -0.031 0.000 2.578 638 K HA 0.471 4.791 4.320 0.001 0.000 0.250 638 K C -0.883 175.754 176.600 0.061 0.000 0.955 638 K CA -0.728 55.568 56.287 0.015 0.000 0.825 638 K CB 2.086 34.595 32.500 0.016 0.000 1.151 638 K HN 0.491 nan 8.250 nan 0.000 0.432 639 I N 2.718 123.343 120.570 0.090 0.000 2.683 639 I HA 0.067 4.238 4.170 0.001 0.000 0.286 639 I C 0.685 177.002 176.117 0.333 0.000 1.175 639 I CA 0.363 61.771 61.300 0.179 0.000 1.429 639 I CB 0.134 38.227 38.000 0.155 0.000 1.371 639 I HN 0.659 nan 8.210 nan 0.000 0.569 640 A N 4.434 127.434 122.820 0.299 0.000 2.354 640 A HA 0.658 4.979 4.320 0.001 0.000 0.321 640 A C 0.204 177.882 177.584 0.155 0.000 1.125 640 A CA -0.429 51.726 52.037 0.197 0.000 0.799 640 A CB 0.877 19.927 19.000 0.084 0.000 1.293 640 A HN 0.757 nan 8.150 nan 0.000 0.452 641 D N -1.073 119.245 120.400 -0.138 0.000 2.945 641 D HA -0.215 4.425 4.640 0.001 0.000 0.225 641 D C 0.285 176.296 176.300 -0.482 0.000 1.158 641 D CA 1.937 55.783 54.000 -0.257 0.000 0.805 641 D CB -1.922 38.831 40.800 -0.078 0.000 1.098 641 D HN 0.705 nan 8.370 nan 0.000 0.426 642 F N -1.736 117.992 119.950 -0.369 0.000 2.558 642 F HA 0.330 4.857 4.527 0.000 0.000 0.298 642 F C 1.965 177.596 175.800 -0.281 0.000 1.119 642 F CA 0.620 58.324 58.000 -0.494 0.000 1.451 642 F CB -0.276 38.616 39.000 -0.181 0.000 1.091 642 F HN 0.010 nan 8.300 nan 0.000 0.563 643 G N 1.481 109.978 108.800 -0.505 0.000 3.393 643 G HA2 0.296 4.256 3.960 0.001 0.000 0.255 643 G HA3 0.296 4.256 3.960 0.001 0.000 0.255 643 G C 0.255 175.018 174.900 -0.227 0.000 1.097 643 G CA -0.379 44.559 45.100 -0.270 0.000 0.780 643 G HN 0.196 nan 8.290 nan 0.000 0.540 644 L N 1.625 122.703 121.223 -0.240 0.000 2.453 644 L HA 0.386 4.726 4.340 0.001 0.000 0.272 644 L C 1.256 178.051 176.870 -0.126 0.000 1.182 644 L CA -0.599 54.138 54.840 -0.172 0.000 0.858 644 L CB 0.788 42.752 42.059 -0.158 0.000 1.120 644 L HN 0.172 nan 8.230 nan 0.000 0.474 653 Y N 1.573 121.997 120.300 0.207 0.000 2.569 653 Y HA -0.050 4.500 4.550 0.001 0.000 0.293 653 Y C 1.013 176.798 175.900 -0.191 0.000 1.144 653 Y CA 0.930 59.039 58.100 0.016 0.000 1.321 653 Y CB -0.393 38.053 38.460 -0.023 0.000 0.982 653 Y HN 0.521 nan 8.280 nan 0.000 0.558 654 Y N -0.444 119.957 120.300 0.169 0.000 2.485 654 Y HA 0.198 4.748 4.550 0.000 0.000 0.260 654 Y C 0.998 176.940 175.900 0.071 0.000 1.173 654 Y CA -0.851 57.302 58.100 0.088 0.000 1.252 654 Y CB 0.012 38.507 38.460 0.058 0.000 1.123 654 Y HN -0.194 nan 8.280 nan 0.000 0.524 655 K N 2.192 122.707 120.400 0.192 0.000 2.285 655 K HA 0.167 4.487 4.320 0.001 0.000 0.286 655 K C -0.067 176.591 176.600 0.097 0.000 1.072 655 K CA -0.244 56.120 56.287 0.129 0.000 0.913 655 K CB 0.478 33.043 32.500 0.109 0.000 1.067 655 K HN 0.099 nan 8.250 nan 0.000 0.479 661 R N -0.288 120.280 120.500 0.113 0.000 2.546 661 R HA 0.687 5.027 4.340 0.001 0.000 0.266 661 R C -0.478 175.921 176.300 0.164 0.000 1.086 661 R CA -0.538 55.666 56.100 0.174 0.000 1.160 661 R CB 1.157 31.630 30.300 0.288 0.000 1.138 661 R HN 0.107 nan 8.270 nan 0.000 0.567 662 L N 2.141 123.493 121.223 0.216 0.000 2.294 662 L HA 0.284 4.624 4.340 0.001 0.000 0.283 662 L C -1.805 175.244 176.870 0.298 0.000 1.015 662 L CA -1.862 53.076 54.840 0.162 0.000 0.831 662 L CB 1.908 43.994 42.059 0.044 0.000 1.217 662 L HN 0.283 nan 8.230 nan 0.000 0.420 663 P HA -0.179 nan 4.420 nan 0.000 0.221 663 P C 1.661 179.159 177.300 0.330 0.000 1.145 663 P CA 0.813 64.058 63.100 0.241 0.000 0.795 663 P CB 0.143 31.888 31.700 0.076 0.000 0.775 664 V N -2.205 117.800 119.914 0.150 0.000 2.720 664 V HA -0.208 3.912 4.120 0.001 0.000 0.256 664 V C 1.713 177.838 176.094 0.052 0.000 1.082 664 V CA 1.530 63.824 62.300 -0.011 0.000 1.101 664 V CB -1.412 30.251 31.823 -0.268 0.000 0.693 664 V HN 0.099 nan 8.190 nan 0.000 0.479 665 K N -0.886 119.618 120.400 0.174 0.000 2.574 665 K HA -0.015 4.305 4.320 0.001 0.000 0.193 665 K C 1.584 178.169 176.600 -0.024 0.000 1.035 665 K CA 1.239 57.551 56.287 0.042 0.000 0.982 665 K CB -0.128 32.327 32.500 -0.075 0.000 0.795 665 K HN 0.673 nan 8.250 nan 0.000 0.491 666 W N 0.034 121.399 121.300 0.108 0.000 3.058 666 W HA 0.243 4.904 4.660 0.001 0.000 0.306 666 W C 0.294 176.960 176.519 0.246 0.000 1.188 666 W CA -0.517 56.949 57.345 0.202 0.000 1.651 666 W CB 0.346 29.907 29.460 0.169 0.000 1.051 666 W HN -0.005 nan 8.180 nan 0.000 0.592 667 M N 1.006 120.758 119.600 0.254 0.000 2.228 667 M HA 0.244 4.725 4.480 0.001 0.000 0.351 667 M C 0.667 176.683 176.300 -0.474 0.000 1.233 667 M CA 0.036 55.318 55.300 -0.030 0.000 1.129 667 M CB 0.950 33.464 32.600 -0.144 0.000 1.604 667 M HN -0.244 nan 8.290 nan 0.000 0.457 668 A N 5.423 127.834 122.820 -0.683 0.000 2.386 668 A HA 0.314 4.634 4.320 0.001 0.000 0.248 668 A C -1.941 175.019 177.584 -1.039 0.000 1.082 668 A CA -1.309 49.930 52.037 -1.330 0.000 0.789 668 A CB -0.288 18.349 19.000 -0.604 0.000 1.025 668 A HN 0.616 nan 8.150 nan 0.000 0.490 669 P HA -0.207 nan 4.420 nan 0.000 0.215 669 P C 1.423 178.442 177.300 -0.469 0.000 1.157 669 P CA 1.650 64.314 63.100 -0.727 0.000 0.868 669 P CB 0.070 31.553 31.700 -0.361 0.000 0.788 670 E N 0.424 120.434 120.200 -0.318 0.000 2.110 670 E HA -0.189 4.161 4.350 0.001 0.000 0.193 670 E C 1.887 178.307 176.600 -0.299 0.000 0.988 670 E CA 1.875 58.158 56.400 -0.195 0.000 0.804 670 E CB -1.264 28.355 29.700 -0.134 0.000 0.745 670 E HN 0.154 nan 8.360 nan 0.000 0.458 671 A N 1.185 123.718 122.820 -0.478 0.000 1.930 671 A HA -0.041 4.280 4.320 0.001 0.000 0.217 671 A C 2.238 179.506 177.584 -0.527 0.000 1.175 671 A CA 1.279 52.880 52.037 -0.727 0.000 0.627 671 A CB -0.498 17.923 19.000 -0.965 0.000 0.815 671 A HN 0.277 nan 8.150 nan 0.000 0.443 672 L N -2.125 118.769 121.223 -0.548 0.000 2.162 672 L HA 0.140 4.481 4.340 0.001 0.000 0.205 672 L C 1.848 178.460 176.870 -0.430 0.000 1.086 672 L CA 1.694 56.194 54.840 -0.567 0.000 0.778 672 L CB -0.421 41.069 42.059 -0.948 0.000 0.928 672 L HN 0.344 nan 8.230 nan 0.000 0.446 673 F N -0.871 118.941 119.950 -0.230 0.000 2.343 673 F HA 0.122 4.649 4.527 0.000 0.000 0.286 673 F C 1.823 177.547 175.800 -0.126 0.000 1.057 673 F CA 0.354 58.232 58.000 -0.202 0.000 1.365 673 F CB -0.573 38.290 39.000 -0.228 0.000 1.114 673 F HN 0.032 nan 8.300 nan 0.000 0.545 674 D N 0.318 120.748 120.400 0.050 0.000 2.368 674 D HA 0.095 4.735 4.640 0.001 0.000 0.218 674 D C 0.375 176.669 176.300 -0.010 0.000 1.112 674 D CA 0.023 54.031 54.000 0.013 0.000 0.834 674 D CB 0.021 40.820 40.800 -0.002 0.000 0.953 674 D HN 0.161 nan 8.370 nan 0.000 0.505 675 R N 0.438 120.920 120.500 -0.029 0.000 3.591 675 R HA -0.185 4.155 4.340 0.001 0.000 0.268 675 R C -0.097 176.210 176.300 0.012 0.000 1.102 675 R CA 0.455 56.569 56.100 0.023 0.000 0.732 675 R CB -1.818 28.557 30.300 0.125 0.000 1.117 675 R HN 0.337 nan 8.270 nan 0.000 0.472 676 I N 1.351 121.838 120.570 -0.138 0.000 2.297 676 I HA 0.148 4.318 4.170 0.001 0.000 0.291 676 I C -0.060 175.939 176.117 -0.196 0.000 1.033 676 I CA -0.396 60.856 61.300 -0.079 0.000 1.253 676 I CB 0.469 38.431 38.000 -0.063 0.000 1.396 676 I HN -0.046 nan 8.210 nan 0.000 0.476 677 Y N 4.879 125.177 120.300 -0.004 0.000 2.331 677 Y HA 0.478 5.028 4.550 0.001 0.000 0.338 677 Y C 0.714 176.600 175.900 -0.025 0.000 0.992 677 Y CA -0.483 57.615 58.100 -0.003 0.000 1.121 677 Y CB 1.852 40.315 38.460 0.005 0.000 1.184 677 Y HN 0.550 nan 8.280 nan 0.000 0.469 678 T N -2.699 111.916 114.554 0.102 0.000 2.696 678 T HA 0.269 4.619 4.350 0.001 0.000 0.291 678 T C 0.507 175.228 174.700 0.035 0.000 1.095 678 T CA -0.742 61.369 62.100 0.019 0.000 1.026 678 T CB 1.149 70.049 68.868 0.053 0.000 1.390 678 T HN 0.641 nan 8.240 nan 0.000 0.513 679 H N 0.020 119.181 119.070 0.151 0.000 2.457 679 H HA 0.016 4.572 4.556 0.001 0.000 0.294 679 H C 1.959 177.392 175.328 0.176 0.000 1.064 679 H CA 1.336 57.505 56.048 0.202 0.000 1.330 679 H CB 0.197 30.060 29.762 0.168 0.000 1.395 679 H HN 0.463 nan 8.280 nan 0.000 0.541 680 Q N 0.429 120.349 119.800 0.201 0.000 2.245 680 Q HA -0.048 4.292 4.340 0.001 0.000 0.201 680 Q C 2.395 178.488 176.000 0.156 0.000 0.955 680 Q CA 0.956 56.828 55.803 0.115 0.000 0.870 680 Q CB -0.057 28.730 28.738 0.082 0.000 0.945 680 Q HN 0.523 nan 8.270 nan 0.000 0.461 681 S N 0.500 116.293 115.700 0.155 0.000 2.406 681 S HA -0.100 4.371 4.470 0.001 0.000 0.228 681 S C 1.371 176.143 174.600 0.286 0.000 1.020 681 S CA 0.952 59.242 58.200 0.149 0.000 0.965 681 S CB -0.061 63.150 63.200 0.019 0.000 0.798 681 S HN 0.124 nan 8.310 nan 0.000 0.488 682 D N 1.679 122.278 120.400 0.332 0.000 2.144 682 D HA -0.008 4.633 4.640 0.001 0.000 0.200 682 D C 2.043 178.650 176.300 0.511 0.000 0.978 682 D CA 0.702 54.980 54.000 0.462 0.000 0.833 682 D CB -0.508 40.632 40.800 0.567 0.000 0.961 682 D HN 0.274 nan 8.370 nan 0.000 0.470 683 V N 0.905 120.959 119.914 0.232 0.000 2.332 683 V HA -0.218 3.902 4.120 0.001 0.000 0.248 683 V C 2.158 178.428 176.094 0.292 0.000 1.055 683 V CA 1.430 63.699 62.300 -0.051 0.000 1.038 683 V CB -0.465 31.175 31.823 -0.305 0.000 0.651 683 V HN 0.426 nan 8.190 nan 0.000 0.450 684 W N 1.126 122.539 121.300 0.187 0.000 2.355 684 W HA -0.204 4.456 4.660 0.000 0.000 0.309 684 W C 2.502 179.255 176.519 0.389 0.000 1.206 684 W CA 2.107 59.630 57.345 0.297 0.000 1.284 684 W CB -0.686 28.919 29.460 0.243 0.000 1.145 684 W HN 0.344 nan 8.180 nan 0.000 0.502 685 S N 0.926 117.069 115.700 0.737 0.000 2.383 685 S HA -0.252 4.218 4.470 0.001 0.000 0.229 685 S C 1.571 176.509 174.600 0.563 0.000 1.030 685 S CA 1.684 60.283 58.200 0.665 0.000 1.002 685 S CB -1.133 62.401 63.200 0.556 0.000 0.829 685 S HN 0.335 nan 8.310 nan 0.000 0.467 686 F N 2.702 122.879 119.950 0.378 0.000 2.171 686 F HA -0.003 4.524 4.527 0.001 0.000 0.300 686 F C 2.216 178.135 175.800 0.199 0.000 1.090 686 F CA 1.061 59.248 58.000 0.312 0.000 1.293 686 F CB -0.990 38.236 39.000 0.377 0.000 1.013 686 F HN 0.199 nan 8.300 nan 0.000 0.486 687 G N -0.084 108.711 108.800 -0.008 0.000 2.418 687 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 687 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 687 G C 1.719 176.632 174.900 0.021 0.000 1.158 687 G CA 1.201 46.078 45.100 -0.371 0.000 0.771 687 G HN 0.338 nan 8.290 nan 0.000 0.545 688 V N 0.731 120.869 119.914 0.372 0.000 2.427 688 V HA -0.068 4.052 4.120 0.001 0.000 0.248 688 V C 2.637 178.899 176.094 0.280 0.000 1.051 688 V CA 1.422 63.893 62.300 0.284 0.000 1.048 688 V CB -0.347 31.404 31.823 -0.119 0.000 0.666 688 V HN 0.387 nan 8.190 nan 0.000 0.456 689 L N -0.708 120.679 121.223 0.272 0.000 2.093 689 L HA -0.136 4.204 4.340 0.001 0.000 0.208 689 L C 2.318 179.214 176.870 0.043 0.000 1.085 689 L CA 1.513 56.495 54.840 0.238 0.000 0.755 689 L CB -0.134 42.043 42.059 0.197 0.000 0.904 689 L HN 0.233 nan 8.230 nan 0.000 0.435 690 L N -1.525 119.602 121.223 -0.160 0.000 2.046 690 L HA -0.271 4.070 4.340 0.001 0.000 0.208 690 L C 2.338 179.299 176.870 0.151 0.000 1.077 690 L CA 1.876 56.641 54.840 -0.124 0.000 0.747 690 L CB -0.671 41.251 42.059 -0.229 0.000 0.896 690 L HN 0.499 nan 8.230 nan 0.000 0.432 691 W N 1.313 122.643 121.300 0.051 0.000 2.338 691 W HA -0.218 4.442 4.660 0.000 0.000 0.304 691 W C 2.444 179.008 176.519 0.076 0.000 1.212 691 W CA 1.786 59.213 57.345 0.136 0.000 1.264 691 W CB -0.005 29.567 29.460 0.187 0.000 1.142 691 W HN 0.097 nan 8.180 nan 0.000 0.512 692 E N 0.044 120.453 120.200 0.349 0.000 2.085 692 E HA -0.269 4.081 4.350 0.001 0.000 0.194 692 E C 2.083 178.647 176.600 -0.060 0.000 0.994 692 E CA 1.911 58.428 56.400 0.196 0.000 0.801 692 E CB -0.516 29.373 29.700 0.315 0.000 0.743 692 E HN 0.397 nan 8.360 nan 0.000 0.453 693 I N 0.196 120.674 120.570 -0.154 0.000 2.179 693 I HA -0.249 3.921 4.170 0.001 0.000 0.242 693 I C 1.770 177.559 176.117 -0.546 0.000 1.088 693 I CA 1.132 62.197 61.300 -0.392 0.000 1.357 693 I CB -0.200 37.421 38.000 -0.631 0.000 1.051 693 I HN 0.037 nan 8.210 nan 0.000 0.409 694 F N 0.518 120.380 119.950 -0.146 0.000 2.699 694 F HA -0.069 4.459 4.527 0.000 0.000 0.298 694 F C 2.269 177.886 175.800 -0.304 0.000 1.154 694 F CA 0.989 58.871 58.000 -0.196 0.000 1.457 694 F CB -0.820 38.079 39.000 -0.168 0.000 1.106 694 F HN 0.143 nan 8.300 nan 0.000 0.585 695 T N -3.460 110.890 114.554 -0.341 0.000 3.085 695 T HA 0.254 4.604 4.350 0.001 0.000 0.264 695 T C 0.684 175.243 174.700 -0.234 0.000 1.019 695 T CA -0.161 61.692 62.100 -0.412 0.000 0.910 695 T CB -0.561 67.797 68.868 -0.850 0.000 1.059 695 T HN 0.163 nan 8.240 nan 0.000 0.542 696 L N 0.928 122.044 121.223 -0.178 0.000 3.660 696 L HA -0.195 4.145 4.340 0.001 0.000 0.440 696 L C 1.148 177.982 176.870 -0.059 0.000 1.262 696 L CA 0.555 55.329 54.840 -0.109 0.000 0.837 696 L CB -2.281 39.724 42.059 -0.089 0.000 1.689 696 L HN 0.764 nan 8.230 nan 0.000 0.890 697 G N -1.364 107.416 108.800 -0.034 0.000 2.131 697 G HA2 -0.067 3.893 3.960 0.001 0.000 0.201 697 G HA3 -0.067 3.893 3.960 0.001 0.000 0.201 697 G C 0.507 175.454 174.900 0.079 0.000 1.000 697 G CA -0.043 45.085 45.100 0.047 0.000 0.680 697 G HN 1.062 nan 8.290 nan 0.000 0.514 698 G N -0.178 108.638 108.800 0.027 0.000 2.594 698 G HA2 0.490 4.451 3.960 0.001 0.000 0.243 698 G HA3 0.490 4.451 3.960 0.001 0.000 0.243 698 G C 0.441 175.562 174.900 0.369 0.000 1.229 698 G CA 0.840 46.004 45.100 0.107 0.000 0.843 698 G HN 1.245 nan 8.290 nan 0.000 0.578 699 S N 2.206 118.107 115.700 0.334 0.000 2.411 699 S HA 0.474 4.944 4.470 0.001 0.000 0.294 699 S C -1.939 172.763 174.600 0.169 0.000 1.115 699 S CA -1.499 56.864 58.200 0.271 0.000 1.071 699 S CB 0.948 64.259 63.200 0.184 0.000 0.967 699 S HN 0.470 nan 8.310 nan 0.000 0.488 700 P HA 0.138 nan 4.420 nan 0.000 0.276 700 P C -0.896 176.175 177.300 -0.382 0.000 1.230 700 P CA 0.051 62.724 63.100 -0.712 0.000 0.776 700 P CB -0.067 30.988 31.700 -1.075 0.000 0.888 701 Y N 0.098 120.195 120.300 -0.338 0.000 3.027 701 Y HA -0.156 4.394 4.550 0.000 0.000 0.195 701 Y C -1.571 174.263 175.900 -0.111 0.000 1.381 701 Y CA -0.216 57.759 58.100 -0.209 0.000 1.015 701 Y CB -2.727 35.583 38.460 -0.250 0.000 1.329 701 Y HN 0.414 nan 8.280 nan 0.000 0.462 702 P HA 0.262 nan 4.420 nan 0.000 0.267 702 P C 1.166 178.495 177.300 0.048 0.000 1.209 702 P CA 1.564 64.703 63.100 0.065 0.000 0.763 702 P CB 1.373 33.118 31.700 0.074 0.000 0.816 703 G N 1.968 110.788 108.800 0.034 0.000 2.179 703 G HA2 -0.207 3.753 3.960 0.001 0.000 0.260 703 G HA3 -0.207 3.753 3.960 0.001 0.000 0.260 703 G C -0.047 174.845 174.900 -0.013 0.000 0.977 703 G CA -0.127 44.982 45.100 0.014 0.000 0.641 703 G HN 0.524 nan 8.290 nan 0.000 0.533 704 V N 3.760 123.659 119.914 -0.025 0.000 2.368 704 V HA 0.425 4.546 4.120 0.001 0.000 0.266 704 V C -0.896 175.123 176.094 -0.124 0.000 1.045 704 V CA -1.120 61.124 62.300 -0.092 0.000 0.899 704 V CB 1.250 32.987 31.823 -0.143 0.000 1.006 704 V HN 0.289 nan 8.190 nan 0.000 0.470 705 P HA 0.223 nan 4.420 nan 0.000 0.276 705 P C 1.174 178.300 177.300 -0.290 0.000 1.261 705 P CA -0.261 62.748 63.100 -0.151 0.000 0.800 705 P CB 1.468 33.121 31.700 -0.078 0.000 1.066 706 V N 0.583 120.247 119.914 -0.417 0.000 2.278 706 V HA -0.322 3.798 4.120 0.001 0.000 0.251 706 V C 3.091 178.648 176.094 -0.894 0.000 1.062 706 V CA 3.137 64.977 62.300 -0.765 0.000 1.038 706 V CB -2.271 28.883 31.823 -1.115 0.000 0.646 706 V HN 0.726 nan 8.190 nan 0.000 0.447 707 E N -0.113 119.802 120.200 -0.476 0.000 2.118 707 E HA -0.289 4.061 4.350 0.001 0.000 0.195 707 E C 2.018 178.518 176.600 -0.165 0.000 0.992 707 E CA 1.512 57.773 56.400 -0.232 0.000 0.804 707 E CB -0.507 29.189 29.700 -0.007 0.000 0.741 707 E HN 0.725 nan 8.360 nan 0.000 0.458 708 E N -0.379 119.702 120.200 -0.200 0.000 2.107 708 E HA -0.060 4.290 4.350 0.001 0.000 0.191 708 E C 2.240 178.701 176.600 -0.231 0.000 0.982 708 E CA 1.003 57.299 56.400 -0.173 0.000 0.809 708 E CB -0.357 29.240 29.700 -0.171 0.000 0.756 708 E HN 0.483 nan 8.360 nan 0.000 0.459 709 L N 0.476 121.493 121.223 -0.342 0.000 2.017 709 L HA -0.150 4.190 4.340 0.001 0.000 0.208 709 L C 2.145 178.957 176.870 -0.097 0.000 1.073 709 L CA 1.451 56.063 54.840 -0.380 0.000 0.745 709 L CB -0.531 41.255 42.059 -0.456 0.000 0.894 709 L HN -0.078 nan 8.230 nan 0.000 0.432 710 F N 0.593 120.483 119.950 -0.100 0.000 2.120 710 F HA -0.262 4.265 4.527 0.001 0.000 0.300 710 F C 2.628 178.458 175.800 0.050 0.000 1.095 710 F CA 1.745 59.791 58.000 0.077 0.000 1.249 710 F CB -1.221 37.853 39.000 0.122 0.000 0.995 710 F HN 0.222 nan 8.300 nan 0.000 0.480 711 K N 0.477 120.973 120.400 0.160 0.000 2.057 711 K HA -0.140 4.180 4.320 0.001 0.000 0.206 711 K C 2.176 178.778 176.600 0.003 0.000 1.050 711 K CA 1.023 57.339 56.287 0.049 0.000 0.935 711 K CB -0.275 32.225 32.500 -0.001 0.000 0.715 711 K HN 0.226 nan 8.250 nan 0.000 0.439 712 L N 0.990 122.168 121.223 -0.074 0.000 2.046 712 L HA -0.210 4.130 4.340 0.001 0.000 0.208 712 L C 2.394 179.287 176.870 0.037 0.000 1.077 712 L CA 1.040 55.813 54.840 -0.112 0.000 0.747 712 L CB -0.415 41.423 42.059 -0.367 0.000 0.896 712 L HN 0.256 nan 8.230 nan 0.000 0.432 713 L N -0.337 120.928 121.223 0.070 0.000 1.994 713 L HA -0.242 4.098 4.340 0.001 0.000 0.208 713 L C 2.651 179.619 176.870 0.163 0.000 1.071 713 L CA 1.512 56.449 54.840 0.162 0.000 0.745 713 L CB -0.535 41.660 42.059 0.226 0.000 0.892 713 L HN 0.210 nan 8.230 nan 0.000 0.431 714 K N 0.181 120.652 120.400 0.119 0.000 2.152 714 K HA -0.189 4.131 4.320 0.001 0.000 0.206 714 K C 1.700 178.314 176.600 0.022 0.000 1.048 714 K CA 1.377 57.670 56.287 0.010 0.000 0.933 714 K CB -0.137 32.314 32.500 -0.081 0.000 0.721 714 K HN 0.419 nan 8.250 nan 0.000 0.447 715 E N -0.265 119.960 120.200 0.043 0.000 2.511 715 E HA -0.011 4.340 4.350 0.001 0.000 0.196 715 E C 0.738 177.383 176.600 0.075 0.000 1.066 715 E CA 0.279 56.707 56.400 0.047 0.000 0.871 715 E CB 0.167 29.893 29.700 0.044 0.000 0.863 715 E HN 0.484 nan 8.360 nan 0.000 0.520 716 G N 2.329 111.185 108.800 0.094 0.000 2.153 716 G HA2 -0.325 3.635 3.960 0.001 0.000 0.252 716 G HA3 -0.325 3.635 3.960 0.001 0.000 0.252 716 G C 0.070 175.031 174.900 0.102 0.000 0.994 716 G CA 0.347 45.505 45.100 0.097 0.000 0.698 716 G HN 0.545 nan 8.290 nan 0.000 0.521 717 H N 0.990 120.081 119.070 0.035 0.000 2.848 717 H HA 0.458 5.015 4.556 0.000 0.000 0.341 717 H C 0.114 175.451 175.328 0.015 0.000 1.060 717 H CA 0.239 56.301 56.048 0.025 0.000 1.444 717 H CB 0.490 30.254 29.762 0.003 0.000 1.446 717 H HN 0.190 nan 8.280 nan 0.000 0.583 718 R N 4.758 124.883 120.500 -0.626 0.000 2.750 718 R HA 0.270 4.610 4.340 0.001 0.000 0.281 718 R C 0.071 175.994 176.300 -0.628 0.000 0.972 718 R CA -1.030 54.771 56.100 -0.498 0.000 0.912 718 R CB 1.766 31.971 30.300 -0.159 0.000 1.187 718 R HN 0.699 nan 8.270 nan 0.000 0.464 719 M N 1.601 120.868 119.600 -0.556 0.000 2.248 719 M HA 0.061 4.542 4.480 0.001 0.000 0.337 719 M C -0.022 176.324 176.300 0.076 0.000 1.121 719 M CA 0.235 55.311 55.300 -0.374 0.000 1.155 719 M CB 0.383 32.478 32.600 -0.841 0.000 1.514 719 M HN 0.278 nan 8.290 nan 0.000 0.452 720 D N 2.090 122.561 120.400 0.119 0.000 2.368 720 D HA 0.057 4.697 4.640 0.001 0.000 0.240 720 D C -0.089 176.279 176.300 0.114 0.000 1.169 720 D CA 0.058 54.129 54.000 0.119 0.000 0.906 720 D CB 0.509 41.347 40.800 0.064 0.000 1.187 720 D HN 0.356 nan 8.370 nan 0.000 0.435 721 K N 1.662 121.784 120.400 -0.464 0.000 2.416 721 K HA 0.166 4.486 4.320 0.001 0.000 0.283 721 K C -2.368 174.078 176.600 -0.256 0.000 1.037 721 K CA -1.101 54.706 56.287 -0.800 0.000 0.995 721 K CB 0.276 31.962 32.500 -1.356 0.000 0.938 721 K HN 0.074 nan 8.250 nan 0.000 0.475 722 P HA -0.008 nan 4.420 nan 0.000 0.272 722 P C -0.962 176.247 177.300 -0.152 0.000 1.230 722 P CA -0.419 62.581 63.100 -0.167 0.000 0.788 722 P CB 0.897 32.426 31.700 -0.285 0.000 0.949 723 S N 1.315 116.942 115.700 -0.121 0.000 2.585 723 S HA 0.176 4.646 4.470 0.001 0.000 0.273 723 S C 0.282 174.831 174.600 -0.085 0.000 1.339 723 S CA -0.504 57.638 58.200 -0.097 0.000 1.028 723 S CB -0.218 62.939 63.200 -0.073 0.000 0.906 723 S HN 0.525 nan 8.310 nan 0.000 0.528 724 N N -0.721 117.934 118.700 -0.074 0.000 2.771 724 N HA -0.160 4.581 4.740 0.001 0.000 0.249 724 N C -0.908 174.559 175.510 -0.073 0.000 1.069 724 N CA 0.920 53.938 53.050 -0.053 0.000 0.688 724 N CB -1.771 36.704 38.487 -0.021 0.000 0.928 724 N HN 0.841 nan 8.380 nan 0.000 0.551 725 C N 0.854 120.069 119.300 -0.142 0.000 2.832 725 C HA 0.470 4.931 4.460 0.001 0.000 0.383 725 C C 0.639 175.501 174.990 -0.214 0.000 1.046 725 C CA 0.008 58.869 59.018 -0.262 0.000 1.242 725 C CB 0.747 28.339 27.740 -0.247 0.000 1.693 725 C HN 0.544 nan 8.230 nan 0.000 0.497 726 T N 2.926 117.338 114.554 -0.238 0.000 2.898 726 T HA 0.175 4.525 4.350 0.001 0.000 0.301 726 T C 1.269 175.910 174.700 -0.099 0.000 1.049 726 T CA 0.478 62.490 62.100 -0.148 0.000 1.095 726 T CB 0.718 69.504 68.868 -0.136 0.000 0.976 726 T HN 0.872 nan 8.240 nan 0.000 0.539 727 N N 1.130 119.801 118.700 -0.048 0.000 2.289 727 N HA -0.175 4.565 4.740 0.001 0.000 0.184 727 N C 1.515 177.033 175.510 0.015 0.000 1.016 727 N CA 1.560 54.622 53.050 0.020 0.000 0.872 727 N CB -0.512 37.984 38.487 0.015 0.000 0.973 727 N HN 0.903 nan 8.380 nan 0.000 0.433 728 E N 0.654 120.831 120.200 -0.039 0.000 2.031 728 E HA -0.088 4.262 4.350 0.001 0.000 0.193 728 E C 1.791 178.340 176.600 -0.085 0.000 0.994 728 E CA 0.868 57.235 56.400 -0.055 0.000 0.800 728 E CB -0.135 29.531 29.700 -0.057 0.000 0.752 728 E HN 0.384 nan 8.360 nan 0.000 0.447 729 L N 0.103 121.246 121.223 -0.134 0.000 2.131 729 L HA -0.172 4.168 4.340 0.001 0.000 0.210 729 L C 2.500 179.278 176.870 -0.153 0.000 1.092 729 L CA 0.994 55.713 54.840 -0.201 0.000 0.759 729 L CB -0.400 41.383 42.059 -0.461 0.000 0.903 729 L HN 0.296 nan 8.230 nan 0.000 0.435 730 Y N -0.157 120.011 120.300 -0.220 0.000 2.263 730 Y HA -0.187 4.364 4.550 0.001 0.000 0.292 730 Y C 2.527 178.316 175.900 -0.185 0.000 1.130 730 Y CA 1.219 59.212 58.100 -0.179 0.000 1.179 730 Y CB 0.026 38.419 38.460 -0.112 0.000 0.998 730 Y HN 0.038 nan 8.280 nan 0.000 0.532 731 M N -0.412 119.061 119.600 -0.212 0.000 2.213 731 M HA -0.236 4.244 4.480 0.001 0.000 0.263 731 M C 2.346 178.469 176.300 -0.295 0.000 1.062 731 M CA 1.592 56.733 55.300 -0.264 0.000 1.105 731 M CB -1.126 31.403 32.600 -0.118 0.000 1.385 731 M HN 0.502 nan 8.290 nan 0.000 0.417 732 M N -0.188 119.266 119.600 -0.244 0.000 2.086 732 M HA -0.238 4.243 4.480 0.001 0.000 0.261 732 M C 2.163 178.219 176.300 -0.407 0.000 1.067 732 M CA 1.635 56.801 55.300 -0.223 0.000 1.116 732 M CB -0.060 32.468 32.600 -0.120 0.000 1.348 732 M HN 0.164 nan 8.290 nan 0.000 0.407 733 M N -0.349 118.897 119.600 -0.590 0.000 2.080 733 M HA -0.219 4.261 4.480 0.001 0.000 0.260 733 M C 2.072 177.537 176.300 -1.391 0.000 1.068 733 M CA 1.534 56.157 55.300 -1.129 0.000 1.109 733 M CB -0.511 31.391 32.600 -1.163 0.000 1.342 733 M HN 0.194 nan 8.290 nan 0.000 0.405 734 R N 0.519 120.459 120.500 -0.933 0.000 2.120 734 R HA -0.108 4.232 4.340 0.001 0.000 0.234 734 R C 1.560 177.660 176.300 -0.334 0.000 1.123 734 R CA 1.200 56.972 56.100 -0.546 0.000 0.975 734 R CB -1.131 28.884 30.300 -0.475 0.000 0.866 734 R HN 0.462 nan 8.270 nan 0.000 0.446 735 D N 0.264 120.475 120.400 -0.316 0.000 2.097 735 D HA -0.115 4.525 4.640 0.001 0.000 0.195 735 D C 1.904 178.133 176.300 -0.119 0.000 0.989 735 D CA 1.070 54.987 54.000 -0.138 0.000 0.827 735 D CB -0.309 40.416 40.800 -0.126 0.000 0.966 735 D HN 0.153 nan 8.370 nan 0.000 0.456 736 C N 0.297 119.419 119.300 -0.297 0.000 2.419 736 C HA -0.130 4.331 4.460 0.001 0.000 0.281 736 C C 1.682 176.589 174.990 -0.138 0.000 1.336 736 C CA -0.080 58.795 59.018 -0.238 0.000 1.770 736 C CB -1.043 26.465 27.740 -0.387 0.000 1.929 736 C HN 0.437 nan 8.230 nan 0.000 0.509 737 W N 0.156 121.245 121.300 -0.351 0.000 3.305 737 W HA 0.297 4.957 4.660 0.001 0.000 0.392 737 W C 0.778 177.257 176.519 -0.067 0.000 1.121 737 W CA -0.948 55.989 57.345 -0.680 0.000 1.909 737 W CB -1.727 27.146 29.460 -0.977 0.000 1.065 737 W HN 0.504 nan 8.180 nan 0.000 0.714 738 H N 0.219 119.412 119.070 0.205 0.000 2.886 738 H HA 0.304 4.860 4.556 0.001 0.000 0.329 738 H C 1.574 177.090 175.328 0.313 0.000 1.044 738 H CA 0.672 56.839 56.048 0.198 0.000 1.456 738 H CB 1.476 31.300 29.762 0.102 0.000 1.464 738 H HN 0.066 nan 8.280 nan 0.000 0.573 739 A N 4.468 127.445 122.820 0.260 0.000 1.917 739 A HA -0.099 4.222 4.320 0.001 0.000 0.219 739 A C 0.754 178.533 177.584 0.325 0.000 1.182 739 A CA 1.286 53.495 52.037 0.288 0.000 0.633 739 A CB -0.235 18.845 19.000 0.133 0.000 0.819 739 A HN 0.432 nan 8.150 nan 0.000 0.448 740 V N 1.081 121.310 119.914 0.524 0.000 2.389 740 V HA 0.138 4.259 4.120 0.001 0.000 0.264 740 V C -1.565 174.613 176.094 0.140 0.000 1.049 740 V CA -0.876 61.575 62.300 0.251 0.000 0.932 740 V CB 0.991 32.908 31.823 0.156 0.000 1.011 740 V HN 0.235 nan 8.190 nan 0.000 0.475 741 P HA -0.181 nan 4.420 nan 0.000 0.217 741 P C 1.788 179.099 177.300 0.018 0.000 1.148 741 P CA 1.709 64.858 63.100 0.082 0.000 0.828 741 P CB 0.152 31.888 31.700 0.060 0.000 0.783 742 S N -1.900 113.791 115.700 -0.014 0.000 2.474 742 S HA -0.120 4.350 4.470 0.001 0.000 0.235 742 S C 1.900 176.436 174.600 -0.106 0.000 0.997 742 S CA 0.815 58.990 58.200 -0.042 0.000 0.949 742 S CB -0.771 62.410 63.200 -0.031 0.000 0.766 742 S HN 0.046 nan 8.310 nan 0.000 0.517 743 Q N 0.976 120.647 119.800 -0.214 0.000 2.392 743 Q HA 0.321 4.661 4.340 0.001 0.000 0.203 743 Q C 0.361 176.196 176.000 -0.276 0.000 0.917 743 Q CA 0.163 55.733 55.803 -0.388 0.000 0.939 743 Q CB 0.169 28.313 28.738 -0.990 0.000 1.063 743 Q HN 0.579 nan 8.270 nan 0.000 0.516 744 R N 1.406 121.832 120.500 -0.123 0.000 2.582 744 R HA 0.233 4.574 4.340 0.001 0.000 0.271 744 R C -2.148 174.110 176.300 -0.070 0.000 1.078 744 R CA -1.591 54.489 56.100 -0.033 0.000 1.127 744 R CB -0.107 30.221 30.300 0.047 0.000 1.038 744 R HN 0.062 nan 8.270 nan 0.000 0.500 745 P HA 0.007 nan 4.420 nan 0.000 0.274 745 P C -0.410 176.801 177.300 -0.148 0.000 1.237 745 P CA -0.290 62.754 63.100 -0.094 0.000 0.793 745 P CB 0.720 32.372 31.700 -0.080 0.000 0.977 746 T N -2.050 112.428 114.554 -0.126 0.000 2.874 746 T HA 0.272 4.623 4.350 0.001 0.000 0.281 746 T C 1.067 175.651 174.700 -0.194 0.000 0.994 746 T CA -0.326 61.682 62.100 -0.153 0.000 1.015 746 T CB 0.042 68.873 68.868 -0.061 0.000 1.028 746 T HN 0.087 nan 8.240 nan 0.000 0.523 747 F N 0.347 120.244 119.950 -0.089 0.000 2.269 747 F HA 0.106 4.633 4.527 0.001 0.000 0.301 747 F C 2.541 178.263 175.800 -0.131 0.000 1.082 747 F CA 1.125 59.026 58.000 -0.165 0.000 1.360 747 F CB -0.434 38.445 39.000 -0.202 0.000 1.041 747 F HN 0.655 nan 8.300 nan 0.000 0.512 748 K N 0.292 120.732 120.400 0.066 0.000 2.057 748 K HA -0.215 4.106 4.320 0.001 0.000 0.207 748 K C 1.987 178.603 176.600 0.025 0.000 1.049 748 K CA 1.564 57.868 56.287 0.029 0.000 0.931 748 K CB -0.114 32.390 32.500 0.006 0.000 0.714 748 K HN 0.308 nan 8.250 nan 0.000 0.440 749 Q N 0.499 120.301 119.800 0.004 0.000 2.020 749 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 749 Q C 2.279 178.294 176.000 0.026 0.000 0.982 749 Q CA 1.611 57.417 55.803 0.004 0.000 0.838 749 Q CB -0.142 28.583 28.738 -0.021 0.000 0.899 749 Q HN 0.307 nan 8.270 nan 0.000 0.423 750 L N 0.091 121.322 121.223 0.012 0.000 2.043 750 L HA -0.222 4.119 4.340 0.001 0.000 0.212 750 L C 2.366 179.304 176.870 0.113 0.000 1.075 750 L CA 0.853 55.727 54.840 0.056 0.000 0.752 750 L CB -0.520 41.538 42.059 -0.002 0.000 0.891 750 L HN 0.120 nan 8.230 nan 0.000 0.432 751 V N -0.332 119.637 119.914 0.092 0.000 2.358 751 V HA -0.254 3.866 4.120 0.001 0.000 0.246 751 V C 2.390 178.616 176.094 0.220 0.000 1.047 751 V CA 1.760 64.147 62.300 0.146 0.000 1.035 751 V CB -0.468 31.385 31.823 0.050 0.000 0.658 751 V HN 0.464 nan 8.190 nan 0.000 0.452 752 E N -0.074 120.204 120.200 0.130 0.000 2.058 752 E HA -0.246 4.105 4.350 0.001 0.000 0.194 752 E C 2.009 178.665 176.600 0.092 0.000 0.997 752 E CA 1.565 58.028 56.400 0.105 0.000 0.801 752 E CB -0.249 29.488 29.700 0.061 0.000 0.746 752 E HN 0.588 nan 8.360 nan 0.000 0.450 753 D N 0.781 121.232 120.400 0.084 0.000 2.117 753 D HA -0.115 4.525 4.640 0.001 0.000 0.197 753 D C 2.123 178.477 176.300 0.090 0.000 0.987 753 D CA 0.801 54.841 54.000 0.068 0.000 0.829 753 D CB -0.182 40.652 40.800 0.056 0.000 0.961 753 D HN 0.128 nan 8.370 nan 0.000 0.460 754 L N 0.569 121.889 121.223 0.163 0.000 2.201 754 L HA -0.159 4.181 4.340 0.001 0.000 0.212 754 L C 2.086 179.010 176.870 0.089 0.000 1.105 754 L CA 0.761 55.725 54.840 0.206 0.000 0.775 754 L CB -0.177 42.106 42.059 0.373 0.000 0.913 754 L HN -0.068 nan 8.230 nan 0.000 0.440 755 D N 0.241 120.680 120.400 0.064 0.000 2.097 755 D HA -0.217 4.423 4.640 0.001 0.000 0.197 755 D C 2.287 178.510 176.300 -0.128 0.000 0.984 755 D CA 1.167 55.048 54.000 -0.198 0.000 0.826 755 D CB 0.105 40.897 40.800 -0.013 0.000 0.973 755 D HN 0.084 nan 8.370 nan 0.000 0.460 756 R N 0.121 120.601 120.500 -0.034 0.000 2.070 756 R HA -0.086 4.254 4.340 0.001 0.000 0.233 756 R C 2.533 178.816 176.300 -0.029 0.000 1.137 756 R CA 1.368 57.452 56.100 -0.026 0.000 0.945 756 R CB -0.412 29.886 30.300 -0.003 0.000 0.845 756 R HN 0.231 nan 8.270 nan 0.000 0.430 757 I N 0.633 121.197 120.570 -0.010 0.000 2.208 757 I HA -0.265 3.906 4.170 0.001 0.000 0.245 757 I C 2.337 178.446 176.117 -0.014 0.000 1.097 757 I CA 1.050 62.347 61.300 -0.005 0.000 1.363 757 I CB -0.264 37.746 38.000 0.018 0.000 1.051 757 I HN 0.068 nan 8.210 nan 0.000 0.413 758 V N 1.258 121.152 119.914 -0.034 0.000 2.324 758 V HA -0.349 3.771 4.120 0.001 0.000 0.250 758 V C 2.764 178.826 176.094 -0.053 0.000 1.060 758 V CA 2.155 64.425 62.300 -0.049 0.000 1.042 758 V CB -1.086 30.650 31.823 -0.145 0.000 0.650 758 V HN 0.528 nan 8.190 nan 0.000 0.450 759 A N -0.325 122.453 122.820 -0.070 0.000 1.902 759 A HA -0.109 4.211 4.320 0.001 0.000 0.217 759 A C 2.021 179.586 177.584 -0.032 0.000 1.181 759 A CA 1.602 53.607 52.037 -0.053 0.000 0.623 759 A CB -0.510 18.456 19.000 -0.055 0.000 0.818 759 A HN 0.534 nan 8.150 nan 0.000 0.443 760 L N 0.197 121.404 121.223 -0.027 0.000 2.627 760 L HA 0.054 4.395 4.340 0.001 0.000 0.233 760 L C 0.427 177.288 176.870 -0.015 0.000 1.144 760 L CA -0.123 54.706 54.840 -0.019 0.000 0.892 760 L CB -0.611 41.437 42.059 -0.019 0.000 1.039 760 L HN 0.231 nan 8.230 nan 0.000 0.442 761 T N 0.000 114.547 114.554 -0.011 0.000 3.816 761 T HA 0.000 4.350 4.350 0.001 0.000 0.228 761 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 761 T CB 0.000 68.876 68.868 0.014 0.000 0.612 761 T HN 0.000 nan 8.240 nan 0.000 0.658