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 1r7i_1_B DATA FIRST_RESID 503 DATA SEQUENCE LDSRLPAFRN LSPAARLDHI GQLLGLSHDD VSLLANAGAL PMDIANGMIE DATA SEQUENCE NVIGTFELPY AVASNFQING RDVLVPLVVE EPSIVAAASY MAKLARANGG DATA SEQUENCE FTTSSSAPLM HAQVQIVGIQ DPLNARLSLL RRKDEIIELA NRKDQLLNSL DATA SEQUENCE GGGCRDIEVH TFADTPRGPM LVAHLIVDVR DAMGANTVNT MAEAVAPLME DATA SEQUENCE AITGGQVRLR ILSNLADLRL ARAQVRITPQ QLETAEFSGE AVIEGILDAY DATA SEQUENCE AFAAVDPYRA ATHNKGIMNG IDPLIVATGN DWRAVEAGAH AYACRSGHYG DATA SEQUENCE SLTTWEKDNN GHLVGTLEMP MPVGLVGGAT KTHPLAQLSL RILGVKTAQA DATA SEQUENCE LAEIAVAVGL AQNLGAMRAL ATEGI 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 503 L HA 0.000 nan 4.340 nan 0.000 0.249 503 L C 0.000 176.875 176.870 0.009 0.000 1.165 503 L CA 0.000 54.844 54.840 0.007 0.000 0.813 503 L CB 0.000 42.062 42.059 0.006 0.000 0.961 504 D N -0.127 120.276 120.400 0.005 0.000 2.462 504 D HA 0.405 5.045 4.640 0.000 0.000 0.245 504 D C 0.687 176.986 176.300 -0.002 0.000 1.122 504 D CA 0.549 54.553 54.000 0.006 0.000 0.864 504 D CB 1.581 42.385 40.800 0.007 0.000 1.098 504 D HN 0.179 nan 8.370 nan 0.000 0.541 505 S N 3.069 118.770 115.700 0.001 0.000 2.671 505 S HA 0.088 4.558 4.470 0.000 0.000 0.220 505 S C 1.466 176.048 174.600 -0.030 0.000 0.951 505 S CA -0.299 57.892 58.200 -0.015 0.000 0.932 505 S CB -0.008 63.208 63.200 0.028 0.000 0.777 505 S HN 0.414 nan 8.310 nan 0.000 0.508 506 R N 0.866 121.357 120.500 -0.014 0.000 2.285 506 R HA 0.213 4.553 4.340 0.000 0.000 0.213 506 R C 0.162 176.454 176.300 -0.013 0.000 1.068 506 R CA 0.283 56.378 56.100 -0.007 0.000 1.004 506 R CB -0.754 29.551 30.300 0.009 0.000 0.873 506 R HN 0.436 nan 8.270 nan 0.000 0.467 507 L N 1.587 122.781 121.223 -0.048 0.000 3.998 507 L HA -0.184 4.156 4.340 0.000 0.000 0.507 507 L C -2.193 174.717 176.870 0.067 0.000 1.074 507 L CA -0.528 54.276 54.840 -0.061 0.000 0.697 507 L CB -1.211 40.592 42.059 -0.426 0.000 1.183 507 L HN -0.041 nan 8.230 nan 0.000 0.745 508 P HA 0.183 nan 4.420 nan 0.000 0.271 508 P C 0.814 178.170 177.300 0.094 0.000 1.216 508 P CA 0.758 63.910 63.100 0.087 0.000 0.776 508 P CB 1.323 33.069 31.700 0.078 0.000 0.881 509 A N 1.937 124.801 122.820 0.073 0.000 3.420 509 A HA -0.315 4.005 4.320 0.000 0.000 0.269 509 A C 1.409 179.017 177.584 0.040 0.000 1.122 509 A CA 1.347 53.408 52.037 0.041 0.000 1.023 509 A CB -2.959 16.052 19.000 0.017 0.000 1.099 509 A HN 0.519 nan 8.150 nan 0.000 0.860 510 F N 0.506 120.403 119.950 -0.089 0.000 2.115 510 F HA -0.202 4.325 4.527 0.000 0.000 0.300 510 F C 2.185 177.945 175.800 -0.066 0.000 1.092 510 F CA 2.534 60.468 58.000 -0.110 0.000 1.245 510 F CB -0.253 38.711 39.000 -0.059 0.000 0.995 510 F HN 0.428 nan 8.300 nan 0.000 0.481 511 R N -0.038 120.498 120.500 0.060 0.000 2.293 511 R HA -0.124 4.216 4.340 0.000 0.000 0.219 511 R C 0.801 177.051 176.300 -0.083 0.000 1.091 511 R CA 1.229 57.319 56.100 -0.017 0.000 1.004 511 R CB -0.251 30.067 30.300 0.029 0.000 0.865 511 R HN 0.338 nan 8.270 nan 0.000 0.469 512 N N -0.419 118.224 118.700 -0.094 0.000 2.159 512 N HA 0.097 4.837 4.740 0.000 0.000 0.217 512 N C -0.444 174.994 175.510 -0.120 0.000 1.223 512 N CA -0.006 52.990 53.050 -0.090 0.000 0.896 512 N CB 0.840 39.295 38.487 -0.053 0.000 1.064 512 N HN 0.059 nan 8.380 nan 0.000 0.518 513 L N 1.619 122.725 121.223 -0.195 0.000 2.371 513 L HA 0.204 4.544 4.340 0.000 0.000 0.272 513 L C 1.220 177.967 176.870 -0.205 0.000 1.124 513 L CA -0.421 54.295 54.840 -0.207 0.000 0.816 513 L CB 0.765 42.641 42.059 -0.306 0.000 1.129 513 L HN 0.044 nan 8.230 nan 0.000 0.448 514 S N 2.014 117.635 115.700 -0.132 0.000 2.580 514 S HA 0.132 4.602 4.470 0.000 0.000 0.266 514 S C -1.864 172.654 174.600 -0.136 0.000 1.354 514 S CA -0.924 57.211 58.200 -0.108 0.000 1.008 514 S CB 0.556 63.718 63.200 -0.063 0.000 0.898 514 S HN 0.439 nan 8.310 nan 0.000 0.555 515 P HA -0.059 nan 4.420 nan 0.000 0.215 515 P C 1.645 178.913 177.300 -0.054 0.000 1.153 515 P CA 1.960 65.006 63.100 -0.091 0.000 0.853 515 P CB -0.278 31.392 31.700 -0.049 0.000 0.788 516 A N 0.042 122.843 122.820 -0.033 0.000 1.877 516 A HA -0.148 4.172 4.320 0.000 0.000 0.216 516 A C 2.345 179.937 177.584 0.014 0.000 1.186 516 A CA 2.292 54.328 52.037 -0.003 0.000 0.620 516 A CB -1.677 17.322 19.000 -0.001 0.000 0.822 516 A HN 0.188 nan 8.150 nan 0.000 0.443 517 A N -0.268 122.547 122.820 -0.008 0.000 1.877 517 A HA -0.187 4.133 4.320 0.000 0.000 0.216 517 A C 2.252 179.859 177.584 0.038 0.000 1.186 517 A CA 1.608 53.658 52.037 0.022 0.000 0.620 517 A CB -0.517 18.469 19.000 -0.023 0.000 0.822 517 A HN 0.558 nan 8.150 nan 0.000 0.443 518 R N -1.223 119.215 120.500 -0.104 0.000 2.091 518 R HA -0.142 4.198 4.340 0.000 0.000 0.238 518 R C 2.129 178.547 176.300 0.197 0.000 1.136 518 R CA 1.476 57.484 56.100 -0.153 0.000 0.959 518 R CB -0.657 29.296 30.300 -0.580 0.000 0.856 518 R HN 0.486 nan 8.270 nan 0.000 0.437 519 L N 1.513 122.808 121.223 0.120 0.000 2.017 519 L HA -0.179 4.161 4.340 0.000 0.000 0.208 519 L C 1.356 178.325 176.870 0.165 0.000 1.073 519 L CA 1.962 56.892 54.840 0.149 0.000 0.745 519 L CB -0.663 41.445 42.059 0.082 0.000 0.894 519 L HN 0.045 nan 8.230 nan 0.000 0.432 520 D N -1.729 118.760 120.400 0.148 0.000 2.116 520 D HA -0.240 4.400 4.640 0.000 0.000 0.193 520 D C 2.135 178.532 176.300 0.161 0.000 0.998 520 D CA 1.467 55.546 54.000 0.132 0.000 0.836 520 D CB -0.052 40.822 40.800 0.123 0.000 0.951 520 D HN 0.479 nan 8.370 nan 0.000 0.449 521 H N -0.257 118.889 119.070 0.127 0.000 2.265 521 H HA -0.129 4.427 4.556 0.000 0.000 0.295 521 H C 2.111 177.521 175.328 0.136 0.000 1.084 521 H CA 1.134 57.276 56.048 0.156 0.000 1.261 521 H CB -0.027 29.903 29.762 0.280 0.000 1.360 521 H HN 0.158 nan 8.280 nan 0.000 0.487 522 I N 0.387 121.152 120.570 0.324 0.000 2.335 522 I HA -0.166 4.004 4.170 0.000 0.000 0.251 522 I C 2.798 178.979 176.117 0.107 0.000 1.129 522 I CA 1.154 62.568 61.300 0.190 0.000 1.402 522 I CB -1.621 36.511 38.000 0.220 0.000 1.069 522 I HN 0.286 nan 8.210 nan 0.000 0.424 523 G N -0.089 108.773 108.800 0.103 0.000 2.442 523 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 523 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 523 G C 1.651 176.566 174.900 0.025 0.000 1.141 523 G CA 0.833 45.966 45.100 0.055 0.000 0.763 523 G HN 0.344 nan 8.290 nan 0.000 0.554 524 Q N -0.037 119.768 119.800 0.009 0.000 2.062 524 Q HA 0.094 4.434 4.340 0.000 0.000 0.196 524 Q C 2.597 178.583 176.000 -0.025 0.000 0.967 524 Q CA 1.184 56.974 55.803 -0.022 0.000 0.832 524 Q CB -0.371 28.324 28.738 -0.071 0.000 0.899 524 Q HN 0.567 nan 8.270 nan 0.000 0.442 525 L N -2.092 119.114 121.223 -0.028 0.000 2.275 525 L HA 0.070 4.410 4.340 0.000 0.000 0.215 525 L C 1.475 178.342 176.870 -0.005 0.000 1.119 525 L CA 1.190 56.018 54.840 -0.020 0.000 0.790 525 L CB -0.118 41.931 42.059 -0.016 0.000 0.919 525 L HN 0.167 nan 8.230 nan 0.000 0.443 526 L N 0.500 121.725 121.223 0.004 0.000 2.590 526 L HA 0.351 4.691 4.340 0.000 0.000 0.227 526 L C 1.247 178.117 176.870 0.001 0.000 1.099 526 L CA 0.443 55.287 54.840 0.006 0.000 0.872 526 L CB -0.039 42.030 42.059 0.015 0.000 1.088 526 L HN 0.559 nan 8.230 nan 0.000 0.479 527 G N 1.741 110.540 108.800 -0.001 0.000 2.314 527 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 527 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 527 G C 0.012 174.904 174.900 -0.014 0.000 1.059 527 G CA -0.094 45.004 45.100 -0.004 0.000 0.982 527 G HN 0.210 nan 8.290 nan 0.000 0.505 528 L N 0.749 121.964 121.223 -0.014 0.000 2.417 528 L HA 0.478 4.818 4.340 0.000 0.000 0.268 528 L C 1.484 178.301 176.870 -0.087 0.000 1.158 528 L CA -0.087 54.731 54.840 -0.037 0.000 0.819 528 L CB 1.196 43.247 42.059 -0.014 0.000 1.112 528 L HN 0.531 nan 8.230 nan 0.000 0.458 529 S N -0.387 115.210 115.700 -0.173 0.000 2.580 529 S HA 0.076 4.546 4.470 0.000 0.000 0.274 529 S C 1.065 175.430 174.600 -0.392 0.000 1.329 529 S CA -0.394 57.548 58.200 -0.430 0.000 1.036 529 S CB 0.727 63.612 63.200 -0.524 0.000 0.919 529 S HN 0.722 nan 8.310 nan 0.000 0.515 530 H N 1.651 120.726 119.070 0.008 0.000 2.267 530 H HA -0.161 4.395 4.556 0.000 0.000 0.291 530 H C 1.384 176.715 175.328 0.005 0.000 1.094 530 H CA 2.137 58.190 56.048 0.007 0.000 1.227 530 H CB -0.826 28.939 29.762 0.005 0.000 1.351 530 H HN 0.681 nan 8.280 nan 0.000 0.483 531 D N 0.670 121.088 120.400 0.030 0.000 2.182 531 D HA -0.144 4.496 4.640 0.000 0.000 0.201 531 D C 1.477 177.765 176.300 -0.020 0.000 0.986 531 D CA 1.436 55.459 54.000 0.039 0.000 0.847 531 D CB -0.215 40.611 40.800 0.044 0.000 0.942 531 D HN 0.482 nan 8.370 nan 0.000 0.467 532 D N 0.335 120.691 120.400 -0.073 0.000 2.117 532 D HA -0.087 4.553 4.640 0.000 0.000 0.198 532 D C 2.294 178.575 176.300 -0.032 0.000 0.982 532 D CA 0.336 54.304 54.000 -0.054 0.000 0.828 532 D CB -0.077 40.683 40.800 -0.068 0.000 0.967 532 D HN 0.067 nan 8.370 nan 0.000 0.464 533 V N 0.754 120.657 119.914 -0.018 0.000 2.515 533 V HA -0.163 3.957 4.120 0.000 0.000 0.250 533 V C 2.392 178.486 176.094 -0.001 0.000 1.058 533 V CA 1.266 63.567 62.300 0.002 0.000 1.064 533 V CB -0.328 31.509 31.823 0.024 0.000 0.675 533 V HN 0.119 nan 8.190 nan 0.000 0.461 534 S N 0.136 115.840 115.700 0.005 0.000 2.399 534 S HA -0.100 4.370 4.470 0.000 0.000 0.231 534 S C 1.854 176.445 174.600 -0.015 0.000 1.022 534 S CA 1.260 59.462 58.200 0.004 0.000 0.983 534 S CB -0.316 62.894 63.200 0.017 0.000 0.803 534 S HN 0.500 nan 8.310 nan 0.000 0.480 535 L N 0.333 121.539 121.223 -0.028 0.000 2.191 535 L HA -0.028 4.312 4.340 0.000 0.000 0.212 535 L C 1.752 178.575 176.870 -0.079 0.000 1.103 535 L CA 1.044 55.856 54.840 -0.047 0.000 0.769 535 L CB -0.289 41.738 42.059 -0.052 0.000 0.908 535 L HN 0.306 nan 8.230 nan 0.000 0.438 536 L N -1.591 119.580 121.223 -0.086 0.000 2.664 536 L HA 0.188 4.528 4.340 0.000 0.000 0.233 536 L C 2.339 179.179 176.870 -0.050 0.000 1.113 536 L CA 0.081 54.856 54.840 -0.109 0.000 0.896 536 L CB 0.002 41.976 42.059 -0.143 0.000 1.163 536 L HN 0.073 nan 8.230 nan 0.000 0.497 537 A N -0.524 122.280 122.820 -0.028 0.000 2.072 537 A HA 0.096 4.416 4.320 0.000 0.000 0.216 537 A C 0.730 178.306 177.584 -0.013 0.000 1.156 537 A CA 0.514 52.544 52.037 -0.012 0.000 0.701 537 A CB -0.074 18.926 19.000 0.000 0.000 0.816 537 A HN 0.362 nan 8.150 nan 0.000 0.458 538 N N -0.623 118.066 118.700 -0.018 0.000 2.249 538 N HA 0.508 5.248 4.740 0.000 0.000 0.296 538 N C -0.495 175.003 175.510 -0.020 0.000 1.051 538 N CA -0.218 52.823 53.050 -0.016 0.000 0.815 538 N CB 1.997 40.478 38.487 -0.011 0.000 1.487 538 N HN 0.231 nan 8.380 nan 0.000 0.475 539 A N 0.319 123.127 122.820 -0.019 0.000 2.429 539 A HA 0.484 4.804 4.320 0.000 0.000 0.242 539 A C 1.223 178.797 177.584 -0.017 0.000 1.088 539 A CA 0.886 52.911 52.037 -0.019 0.000 0.784 539 A CB -0.423 18.566 19.000 -0.020 0.000 1.038 539 A HN 0.994 nan 8.150 nan 0.000 0.501 540 G N -1.461 107.331 108.800 -0.014 0.000 2.149 540 G HA2 0.125 4.085 3.960 0.000 0.000 0.235 540 G HA3 0.125 4.085 3.960 0.000 0.000 0.235 540 G C 0.856 175.741 174.900 -0.025 0.000 1.018 540 G CA 0.869 45.959 45.100 -0.017 0.000 0.728 540 G HN 1.967 nan 8.290 nan 0.000 0.508 541 A N -0.841 121.966 122.820 -0.022 0.000 2.067 541 A HA 0.344 4.664 4.320 0.000 0.000 0.219 541 A C 1.388 178.925 177.584 -0.080 0.000 1.158 541 A CA 1.251 53.270 52.037 -0.030 0.000 0.661 541 A CB 0.112 19.109 19.000 -0.005 0.000 0.801 541 A HN 1.033 nan 8.150 nan 0.000 0.452 542 L N 1.487 122.644 121.223 -0.110 0.000 2.287 542 L HA 0.313 4.653 4.340 0.000 0.000 0.280 542 L C -2.678 174.124 176.870 -0.114 0.000 1.055 542 L CA -1.937 52.774 54.840 -0.216 0.000 0.863 542 L CB 1.040 42.929 42.059 -0.284 0.000 1.245 542 L HN 0.043 nan 8.230 nan 0.000 0.432 543 P HA -0.001 nan 4.420 nan 0.000 0.265 543 P C 0.988 178.261 177.300 -0.045 0.000 1.187 543 P CA -0.109 62.958 63.100 -0.055 0.000 0.766 543 P CB 0.632 32.303 31.700 -0.048 0.000 0.820 544 M N 2.350 121.934 119.600 -0.026 0.000 2.108 544 M HA -0.157 4.323 4.480 0.000 0.000 0.261 544 M C 1.519 177.810 176.300 -0.014 0.000 1.066 544 M CA 1.840 57.132 55.300 -0.014 0.000 1.107 544 M CB -1.213 31.384 32.600 -0.006 0.000 1.356 544 M HN 0.504 nan 8.290 nan 0.000 0.406 545 D N -0.550 119.841 120.400 -0.016 0.000 2.348 545 D HA -0.124 4.516 4.640 0.000 0.000 0.216 545 D C 1.768 178.058 176.300 -0.018 0.000 0.970 545 D CA 0.696 54.688 54.000 -0.013 0.000 0.889 545 D CB -0.010 40.784 40.800 -0.011 0.000 0.912 545 D HN 0.264 nan 8.370 nan 0.000 0.524 546 I N 1.667 122.219 120.570 -0.031 0.000 2.339 546 I HA -0.083 4.087 4.170 0.000 0.000 0.245 546 I C 2.875 178.975 176.117 -0.029 0.000 1.096 546 I CA 0.812 62.090 61.300 -0.036 0.000 1.408 546 I CB -1.191 36.770 38.000 -0.065 0.000 1.092 546 I HN 0.003 nan 8.210 nan 0.000 0.423 547 A N 1.254 124.053 122.820 -0.034 0.000 1.892 547 A HA -0.311 4.009 4.320 0.000 0.000 0.218 547 A C 2.087 179.673 177.584 0.004 0.000 1.188 547 A CA 2.535 54.565 52.037 -0.011 0.000 0.631 547 A CB -1.137 17.860 19.000 -0.004 0.000 0.822 547 A HN 0.483 nan 8.150 nan 0.000 0.447 548 N N -0.148 118.553 118.700 0.001 0.000 2.364 548 N HA -0.051 4.689 4.740 0.000 0.000 0.183 548 N C 1.471 176.983 175.510 0.003 0.000 1.022 548 N CA 1.562 54.615 53.050 0.004 0.000 0.883 548 N CB -0.397 38.092 38.487 0.002 0.000 0.965 548 N HN 0.366 nan 8.380 nan 0.000 0.438 549 G N -0.905 107.896 108.800 0.000 0.000 2.744 549 G HA2 0.010 3.970 3.960 0.000 0.000 0.211 549 G HA3 0.010 3.970 3.960 0.000 0.000 0.211 549 G C 1.426 176.329 174.900 0.004 0.000 1.146 549 G CA -0.024 45.077 45.100 0.001 0.000 0.787 549 G HN 0.236 nan 8.290 nan 0.000 0.534 550 M N 0.191 119.796 119.600 0.008 0.000 2.081 550 M HA 0.211 4.691 4.480 0.000 0.000 0.261 550 M C 1.360 177.667 176.300 0.012 0.000 1.075 550 M CA 1.275 56.585 55.300 0.016 0.000 1.133 550 M CB -0.178 32.441 32.600 0.030 0.000 1.330 550 M HN 0.315 nan 8.290 nan 0.000 0.414 551 I N -2.711 117.867 120.570 0.013 0.000 3.294 551 I HA 0.547 4.717 4.170 0.000 0.000 0.311 551 I C -1.111 175.009 176.117 0.006 0.000 1.111 551 I CA -1.200 60.104 61.300 0.007 0.000 0.976 551 I CB 1.695 39.701 38.000 0.010 0.000 1.260 551 I HN -0.104 nan 8.210 nan 0.000 0.474 552 E N 0.882 121.083 120.200 0.002 0.000 2.250 552 E HA 0.375 4.725 4.350 0.000 0.000 0.265 552 E C -0.675 175.928 176.600 0.006 0.000 1.033 552 E CA -0.455 55.947 56.400 0.002 0.000 0.888 552 E CB 0.297 29.996 29.700 -0.002 0.000 1.151 552 E HN 0.646 nan 8.360 nan 0.000 0.412 553 N N -0.888 117.815 118.700 0.006 0.000 2.725 553 N HA -0.153 4.587 4.740 0.000 0.000 0.249 553 N C -1.065 174.453 175.510 0.014 0.000 1.103 553 N CA 0.434 53.489 53.050 0.008 0.000 0.707 553 N CB -1.686 36.804 38.487 0.006 0.000 1.043 553 N HN 0.198 nan 8.380 nan 0.000 0.553 554 V N 1.315 121.239 119.914 0.016 0.000 2.655 554 V HA 0.095 4.215 4.120 0.000 0.000 0.300 554 V C 1.868 177.976 176.094 0.023 0.000 1.044 554 V CA 0.546 62.860 62.300 0.023 0.000 1.095 554 V CB 0.859 32.695 31.823 0.022 0.000 0.952 554 V HN 0.402 nan 8.190 nan 0.000 0.485 555 I N 1.225 121.814 120.570 0.031 0.000 4.310 555 I HA 0.744 4.914 4.170 0.000 0.000 0.328 555 I C 0.505 176.644 176.117 0.036 0.000 1.406 555 I CA 0.252 61.570 61.300 0.030 0.000 1.174 555 I CB 0.676 38.694 38.000 0.030 0.000 1.279 555 I HN 0.710 nan 8.210 nan 0.000 0.471 556 G N 1.370 110.197 108.800 0.045 0.000 2.344 556 G HA2 0.390 4.350 3.960 0.000 0.000 0.282 556 G HA3 0.390 4.350 3.960 0.000 0.000 0.282 556 G C -0.971 173.972 174.900 0.073 0.000 1.281 556 G CA 0.122 45.253 45.100 0.052 0.000 0.877 556 G HN 0.291 nan 8.290 nan 0.000 0.494 557 T N -2.398 112.207 114.554 0.085 0.000 2.907 557 T HA 0.785 5.135 4.350 0.000 0.000 0.290 557 T C -1.422 173.389 174.700 0.185 0.000 1.066 557 T CA -0.713 61.461 62.100 0.122 0.000 1.012 557 T CB 2.485 71.402 68.868 0.081 0.000 1.184 557 T HN 1.369 nan 8.240 nan 0.000 0.522 558 F N 0.375 120.352 119.950 0.046 0.000 2.557 558 F HA 0.572 5.099 4.527 0.000 0.000 0.316 558 F C -0.648 175.182 175.800 0.048 0.000 1.141 558 F CA -0.622 57.403 58.000 0.042 0.000 0.922 558 F CB 1.754 40.781 39.000 0.046 0.000 1.194 558 F HN 0.748 nan 8.300 nan 0.000 0.443 559 E N 5.667 125.708 120.200 -0.265 0.000 2.222 559 E HA 0.693 5.043 4.350 0.000 0.000 0.272 559 E C -1.282 175.261 176.600 -0.095 0.000 0.982 559 E CA -0.864 55.480 56.400 -0.093 0.000 0.842 559 E CB 2.612 32.249 29.700 -0.106 0.000 1.144 559 E HN 0.545 nan 8.360 nan 0.000 0.397 560 L N 1.807 123.059 121.223 0.048 0.000 2.393 560 L HA 0.470 4.810 4.340 0.000 0.000 0.260 560 L C -2.387 174.519 176.870 0.060 0.000 1.002 560 L CA -2.256 52.621 54.840 0.062 0.000 0.818 560 L CB 2.118 44.240 42.059 0.106 0.000 1.369 560 L HN 0.340 nan 8.230 nan 0.000 0.412 561 P HA 0.024 nan 4.420 nan 0.000 0.268 561 P C -1.652 175.715 177.300 0.111 0.000 1.205 561 P CA 0.227 63.364 63.100 0.062 0.000 0.771 561 P CB 0.168 31.886 31.700 0.029 0.000 0.858 562 Y N 2.487 122.787 120.300 -0.000 0.000 2.356 562 Y HA 0.586 5.136 4.550 0.000 0.000 0.334 562 Y C -0.387 175.525 175.900 0.021 0.000 0.958 562 Y CA -0.483 57.620 58.100 0.005 0.000 1.196 562 Y CB 0.653 39.119 38.460 0.009 0.000 1.137 562 Y HN 0.501 nan 8.280 nan 0.000 0.485 563 A N 4.337 127.083 122.820 -0.124 0.000 2.387 563 A HA 0.900 5.220 4.320 0.000 0.000 0.298 563 A C -1.735 175.789 177.584 -0.099 0.000 1.165 563 A CA -0.790 51.233 52.037 -0.024 0.000 0.814 563 A CB 1.532 20.534 19.000 0.004 0.000 1.357 563 A HN 0.488 nan 8.150 nan 0.000 0.443 564 V N 0.509 120.474 119.914 0.086 0.000 2.525 564 V HA 0.617 4.737 4.120 0.000 0.000 0.299 564 V C 0.372 176.532 176.094 0.110 0.000 1.034 564 V CA -0.393 61.947 62.300 0.065 0.000 0.863 564 V CB 1.222 33.127 31.823 0.137 0.000 0.999 564 V HN 1.301 nan 8.190 nan 0.000 0.423 565 A N 3.977 126.827 122.820 0.050 0.000 2.354 565 A HA 0.770 5.090 4.320 0.000 0.000 0.269 565 A C 0.579 178.261 177.584 0.163 0.000 1.109 565 A CA -0.029 52.098 52.037 0.149 0.000 0.800 565 A CB 0.571 19.688 19.000 0.194 0.000 1.045 565 A HN 1.076 nan 8.150 nan 0.000 0.489 566 S N 1.679 117.474 115.700 0.158 0.000 2.745 566 S HA 0.530 5.000 4.470 0.000 0.000 0.292 566 S C 0.607 175.266 174.600 0.097 0.000 1.133 566 S CA -0.253 57.984 58.200 0.062 0.000 0.998 566 S CB 0.857 64.038 63.200 -0.033 0.000 1.087 566 S HN 0.837 nan 8.310 nan 0.000 0.551 567 N N -1.455 117.264 118.700 0.031 0.000 2.946 567 N HA -0.179 4.561 4.740 0.000 0.000 0.223 567 N C -0.609 174.891 175.510 -0.016 0.000 0.850 567 N CA 1.288 54.329 53.050 -0.016 0.000 1.057 567 N CB -1.667 36.772 38.487 -0.081 0.000 1.020 567 N HN 0.620 nan 8.380 nan 0.000 0.616 568 F N 1.728 121.719 119.950 0.069 0.000 2.602 568 F HA 0.078 4.605 4.527 0.000 0.000 0.367 568 F C 1.255 177.122 175.800 0.112 0.000 1.126 568 F CA 0.947 59.017 58.000 0.118 0.000 1.321 568 F CB 0.383 39.390 39.000 0.011 0.000 1.094 568 F HN -0.006 nan 8.300 nan 0.000 0.594 569 Q N 3.954 123.969 119.800 0.358 0.000 2.269 569 Q HA 0.402 4.742 4.340 0.000 0.000 0.263 569 Q C -1.757 174.420 176.000 0.295 0.000 0.983 569 Q CA -0.623 55.321 55.803 0.234 0.000 0.777 569 Q CB 1.169 29.982 28.738 0.124 0.000 1.273 569 Q HN 0.428 nan 8.270 nan 0.000 0.440 570 I N 4.240 124.924 120.570 0.191 0.000 2.355 570 I HA 0.259 4.429 4.170 0.000 0.000 0.288 570 I C -0.100 176.077 176.117 0.100 0.000 0.999 570 I CA -0.449 60.945 61.300 0.156 0.000 1.163 570 I CB 1.164 39.217 38.000 0.088 0.000 1.316 570 I HN 0.810 nan 8.210 nan 0.000 0.454 571 N N 5.513 124.271 118.700 0.097 0.000 2.707 571 N HA -0.227 4.513 4.740 0.000 0.000 0.253 571 N C 1.189 176.726 175.510 0.045 0.000 0.998 571 N CA 1.247 54.332 53.050 0.058 0.000 0.751 571 N CB -0.856 37.655 38.487 0.041 0.000 0.920 571 N HN 1.131 nan 8.380 nan 0.000 0.539 572 G N -1.539 107.290 108.800 0.049 0.000 2.225 572 G HA2 -0.370 3.590 3.960 0.000 0.000 0.254 572 G HA3 -0.370 3.590 3.960 0.000 0.000 0.254 572 G C 0.074 174.995 174.900 0.036 0.000 0.988 572 G CA 0.615 45.735 45.100 0.034 0.000 0.625 572 G HN 0.592 nan 8.290 nan 0.000 0.527 573 R N 0.993 121.521 120.500 0.047 0.000 2.445 573 R HA 0.576 4.916 4.340 0.000 0.000 0.308 573 R C -1.067 175.268 176.300 0.059 0.000 0.961 573 R CA -0.847 55.278 56.100 0.042 0.000 0.862 573 R CB 1.068 31.387 30.300 0.031 0.000 1.144 573 R HN 0.153 nan 8.270 nan 0.000 0.447 574 D N 1.491 121.921 120.400 0.051 0.000 2.414 574 D HA 0.254 4.894 4.640 0.000 0.000 0.242 574 D C -0.397 175.937 176.300 0.057 0.000 1.129 574 D CA 0.240 54.277 54.000 0.062 0.000 0.885 574 D CB 0.922 41.746 40.800 0.040 0.000 1.198 574 D HN 0.259 nan 8.370 nan 0.000 0.437 575 V N -0.321 119.642 119.914 0.081 0.000 2.888 575 V HA 0.499 4.619 4.120 0.000 0.000 0.309 575 V C -0.604 175.520 176.094 0.050 0.000 1.114 575 V CA -1.108 61.221 62.300 0.048 0.000 0.940 575 V CB 1.549 33.388 31.823 0.026 0.000 1.021 575 V HN 0.331 nan 8.190 nan 0.000 0.426 576 L N 3.136 124.362 121.223 0.004 0.000 2.309 576 L HA 0.734 5.074 4.340 0.000 0.000 0.282 576 L C -0.691 176.144 176.870 -0.058 0.000 1.036 576 L CA -0.837 53.994 54.840 -0.016 0.000 0.806 576 L CB 1.937 43.978 42.059 -0.028 0.000 1.220 576 L HN 0.552 nan 8.230 nan 0.000 0.429 577 V N 4.059 123.916 119.914 -0.094 0.000 2.350 577 V HA 0.354 4.474 4.120 0.000 0.000 0.285 577 V C -2.146 173.838 176.094 -0.182 0.000 1.014 577 V CA -1.632 60.556 62.300 -0.187 0.000 0.831 577 V CB 1.495 33.089 31.823 -0.381 0.000 1.000 577 V HN 0.594 nan 8.190 nan 0.000 0.433 578 P HA 0.492 nan 4.420 nan 0.000 0.279 578 P C -1.190 175.888 177.300 -0.370 0.000 1.239 578 P CA -0.245 62.637 63.100 -0.363 0.000 0.789 578 P CB 1.587 33.060 31.700 -0.377 0.000 0.933 579 L N 2.213 123.180 121.223 -0.426 0.000 2.455 579 L HA 0.520 4.860 4.340 0.000 0.000 0.264 579 L C -0.639 176.066 176.870 -0.274 0.000 0.968 579 L CA -1.141 53.529 54.840 -0.283 0.000 0.827 579 L CB 2.600 44.551 42.059 -0.180 0.000 1.317 579 L HN 0.044 nan 8.230 nan 0.000 0.407 580 V N 3.263 123.068 119.914 -0.182 0.000 2.409 580 V HA 0.733 4.853 4.120 0.000 0.000 0.290 580 V C -0.486 175.549 176.094 -0.097 0.000 1.017 580 V CA -0.526 61.712 62.300 -0.103 0.000 0.841 580 V CB 2.112 33.908 31.823 -0.045 0.000 1.003 580 V HN 0.517 nan 8.190 nan 0.000 0.426 581 V N 4.062 123.936 119.914 -0.068 0.000 3.264 581 V HA 0.538 4.658 4.120 0.000 0.000 0.294 581 V C 0.056 176.131 176.094 -0.032 0.000 1.429 581 V CA -0.272 61.985 62.300 -0.072 0.000 1.053 581 V CB 2.731 34.506 31.823 -0.080 0.000 1.128 581 V HN 0.886 nan 8.190 nan 0.000 0.452 582 E N 1.779 121.964 120.200 -0.026 0.000 2.460 582 E HA 0.132 4.482 4.350 0.000 0.000 0.200 582 E C 0.389 176.987 176.600 -0.002 0.000 1.011 582 E CA 0.130 56.531 56.400 0.001 0.000 0.912 582 E CB 0.401 30.116 29.700 0.024 0.000 0.953 582 E HN 0.736 nan 8.360 nan 0.000 0.494 583 E N 2.996 123.189 120.200 -0.011 0.000 2.259 583 E HA 0.228 4.578 4.350 0.000 0.000 0.281 583 E C -2.001 174.599 176.600 0.000 0.000 1.027 583 E CA -2.247 54.151 56.400 -0.004 0.000 0.838 583 E CB 0.990 30.685 29.700 -0.007 0.000 1.066 583 E HN 0.025 nan 8.360 nan 0.000 0.401 584 P HA 0.101 nan 4.420 nan 0.000 0.274 584 P C -0.303 177.006 177.300 0.014 0.000 1.256 584 P CA -0.194 62.911 63.100 0.008 0.000 0.795 584 P CB 1.145 32.848 31.700 0.006 0.000 1.038 585 S N -1.613 114.099 115.700 0.019 0.000 1.961 585 S HA -0.199 4.271 4.470 0.000 0.000 0.239 585 S C 1.437 176.062 174.600 0.042 0.000 1.051 585 S CA 1.100 59.318 58.200 0.029 0.000 1.476 585 S CB -2.124 61.093 63.200 0.028 0.000 1.861 585 S HN 0.565 nan 8.310 nan 0.000 0.559 586 I N 1.582 122.172 120.570 0.033 0.000 2.099 586 I HA -0.223 3.947 4.170 0.000 0.000 0.239 586 I C 2.286 178.439 176.117 0.059 0.000 1.066 586 I CA 2.082 63.404 61.300 0.038 0.000 1.324 586 I CB -0.607 37.402 38.000 0.014 0.000 1.037 586 I HN 0.304 nan 8.210 nan 0.000 0.401 587 V N 1.154 121.098 119.914 0.051 0.000 2.287 587 V HA -0.329 3.791 4.120 0.000 0.000 0.248 587 V C 2.729 178.890 176.094 0.112 0.000 1.053 587 V CA 2.118 64.463 62.300 0.076 0.000 1.027 587 V CB -1.197 30.661 31.823 0.060 0.000 0.646 587 V HN 0.533 nan 8.190 nan 0.000 0.447 588 A N 0.079 122.954 122.820 0.091 0.000 1.858 588 A HA -0.142 4.178 4.320 0.000 0.000 0.216 588 A C 2.461 180.128 177.584 0.139 0.000 1.190 588 A CA 2.308 54.405 52.037 0.100 0.000 0.617 588 A CB -0.976 18.058 19.000 0.058 0.000 0.827 588 A HN 0.593 nan 8.150 nan 0.000 0.443 589 A N -0.199 122.698 122.820 0.129 0.000 1.908 589 A HA 0.100 4.420 4.320 0.000 0.000 0.218 589 A C 2.520 180.206 177.584 0.170 0.000 1.181 589 A CA 2.372 54.504 52.037 0.158 0.000 0.627 589 A CB -1.076 17.992 19.000 0.114 0.000 0.818 589 A HN 1.123 nan 8.150 nan 0.000 0.445 590 A N -0.707 122.219 122.820 0.177 0.000 1.902 590 A HA -0.067 4.253 4.320 0.000 0.000 0.217 590 A C 2.462 180.168 177.584 0.204 0.000 1.181 590 A CA 2.107 54.298 52.037 0.256 0.000 0.623 590 A CB -0.871 18.320 19.000 0.317 0.000 0.818 590 A HN 0.461 nan 8.150 nan 0.000 0.443 591 S N -1.638 114.184 115.700 0.203 0.000 2.368 591 S HA -0.138 4.332 4.470 0.000 0.000 0.224 591 S C 1.891 176.539 174.600 0.080 0.000 1.029 591 S CA 1.403 59.678 58.200 0.125 0.000 0.988 591 S CB -0.539 62.759 63.200 0.162 0.000 0.838 591 S HN 0.677 nan 8.310 nan 0.000 0.462 592 Y N 2.262 122.560 120.300 -0.003 0.000 2.145 592 Y HA -0.086 4.464 4.550 0.000 0.000 0.286 592 Y C 2.060 177.933 175.900 -0.045 0.000 1.145 592 Y CA 1.249 59.337 58.100 -0.020 0.000 1.148 592 Y CB -0.457 38.003 38.460 -0.000 0.000 0.981 592 Y HN 0.125 nan 8.280 nan 0.000 0.507 593 M N -0.092 119.404 119.600 -0.172 0.000 2.229 593 M HA -0.031 4.449 4.480 0.000 0.000 0.264 593 M C 2.435 178.605 176.300 -0.216 0.000 1.063 593 M CA 1.328 56.475 55.300 -0.256 0.000 1.114 593 M CB -1.943 30.619 32.600 -0.062 0.000 1.387 593 M HN 0.391 nan 8.290 nan 0.000 0.420 594 A N 0.298 122.966 122.820 -0.253 0.000 1.933 594 A HA -0.198 4.122 4.320 0.000 0.000 0.218 594 A C 2.367 179.782 177.584 -0.282 0.000 1.175 594 A CA 1.939 53.740 52.037 -0.393 0.000 0.628 594 A CB -0.625 17.673 19.000 -1.170 0.000 0.814 594 A HN 0.499 nan 8.150 nan 0.000 0.444 595 K N -0.204 120.071 120.400 -0.209 0.000 2.026 595 K HA -0.075 4.245 4.320 0.000 0.000 0.208 595 K C 1.840 178.336 176.600 -0.174 0.000 1.048 595 K CA 1.461 57.670 56.287 -0.130 0.000 0.929 595 K CB -0.324 32.170 32.500 -0.011 0.000 0.713 595 K HN 0.482 nan 8.250 nan 0.000 0.439 596 L N 0.371 121.435 121.223 -0.266 0.000 2.131 596 L HA -0.138 4.202 4.340 0.000 0.000 0.210 596 L C 2.589 179.304 176.870 -0.259 0.000 1.092 596 L CA 1.050 55.730 54.840 -0.267 0.000 0.759 596 L CB -0.540 41.303 42.059 -0.360 0.000 0.903 596 L HN 0.297 nan 8.230 nan 0.000 0.435 597 A N 0.393 123.014 122.820 -0.331 0.000 1.930 597 A HA -0.186 4.134 4.320 0.000 0.000 0.217 597 A C 2.363 179.749 177.584 -0.330 0.000 1.175 597 A CA 1.235 53.003 52.037 -0.449 0.000 0.627 597 A CB -0.402 18.060 19.000 -0.896 0.000 0.815 597 A HN 0.341 nan 8.150 nan 0.000 0.443 598 R N -0.257 120.103 120.500 -0.233 0.000 2.105 598 R HA -0.117 4.223 4.340 0.000 0.000 0.239 598 R C 2.376 178.606 176.300 -0.117 0.000 1.135 598 R CA 1.218 57.233 56.100 -0.142 0.000 0.967 598 R CB -0.559 29.686 30.300 -0.091 0.000 0.861 598 R HN 0.493 nan 8.270 nan 0.000 0.442 599 A N 1.698 124.445 122.820 -0.122 0.000 1.978 599 A HA -0.137 4.183 4.320 0.000 0.000 0.220 599 A C 1.203 178.727 177.584 -0.100 0.000 1.170 599 A CA 1.400 53.378 52.037 -0.098 0.000 0.636 599 A CB -0.191 18.748 19.000 -0.101 0.000 0.810 599 A HN 0.311 nan 8.150 nan 0.000 0.448 600 N N -1.279 117.343 118.700 -0.130 0.000 2.275 600 N HA 0.289 5.029 4.740 0.000 0.000 0.236 600 N C 0.817 176.267 175.510 -0.100 0.000 1.154 600 N CA 0.813 53.796 53.050 -0.113 0.000 0.866 600 N CB 0.912 39.314 38.487 -0.142 0.000 1.093 600 N HN 0.604 nan 8.380 nan 0.000 0.515 601 G N -0.024 108.718 108.800 -0.096 0.000 2.179 601 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 601 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 601 G C 0.597 175.443 174.900 -0.091 0.000 0.990 601 G CA 0.173 45.229 45.100 -0.073 0.000 0.646 601 G HN 0.743 nan 8.290 nan 0.000 0.517 602 G N -0.721 107.975 108.800 -0.173 0.000 2.562 602 G HA2 0.091 4.051 3.960 0.000 0.000 0.250 602 G HA3 0.091 4.051 3.960 0.000 0.000 0.250 602 G C -0.086 174.628 174.900 -0.309 0.000 1.269 602 G CA 0.063 45.030 45.100 -0.220 0.000 0.919 602 G HN 1.248 nan 8.290 nan 0.000 0.574 603 F N 0.966 120.921 119.950 0.009 0.000 2.404 603 F HA 0.608 5.135 4.527 0.000 0.000 0.339 603 F C 0.993 176.802 175.800 0.015 0.000 1.105 603 F CA -0.168 57.846 58.000 0.022 0.000 1.087 603 F CB 2.293 41.335 39.000 0.070 0.000 1.143 603 F HN 0.377 nan 8.300 nan 0.000 0.491 604 T N 1.629 116.284 114.554 0.169 0.000 2.758 604 T HA 0.521 4.871 4.350 0.000 0.000 0.285 604 T C -0.013 174.739 174.700 0.086 0.000 0.981 604 T CA -0.697 61.459 62.100 0.093 0.000 0.965 604 T CB 0.947 69.838 68.868 0.040 0.000 0.927 604 T HN 0.744 nan 8.240 nan 0.000 0.448 605 T N -0.191 114.402 114.554 0.064 0.000 2.907 605 T HA 0.909 5.259 4.350 0.000 0.000 0.290 605 T C -0.416 174.291 174.700 0.012 0.000 1.066 605 T CA -0.792 61.328 62.100 0.034 0.000 1.012 605 T CB 1.961 70.844 68.868 0.024 0.000 1.184 605 T HN 0.725 nan 8.240 nan 0.000 0.522 606 S N -0.381 115.317 115.700 -0.003 0.000 2.627 606 S HA 0.779 5.249 4.470 0.000 0.000 0.268 606 S C -1.110 173.477 174.600 -0.022 0.000 1.130 606 S CA -0.283 57.911 58.200 -0.010 0.000 0.819 606 S CB 1.015 64.211 63.200 -0.008 0.000 1.100 606 S HN 2.099 nan 8.310 nan 0.000 0.465 607 S N 0.173 115.858 115.700 -0.024 0.000 2.587 607 S HA 0.818 5.288 4.470 0.000 0.000 0.269 607 S C -0.270 174.311 174.600 -0.032 0.000 1.154 607 S CA -0.226 57.953 58.200 -0.034 0.000 0.824 607 S CB 0.819 63.994 63.200 -0.041 0.000 1.118 607 S HN 2.000 nan 8.310 nan 0.000 0.462 608 S N 1.105 116.781 115.700 -0.039 0.000 2.686 608 S HA 0.812 5.282 4.470 0.000 0.000 0.270 608 S C 0.616 175.193 174.600 -0.037 0.000 1.194 608 S CA -0.410 57.770 58.200 -0.035 0.000 0.990 608 S CB 0.169 63.346 63.200 -0.039 0.000 1.029 608 S HN 1.739 nan 8.310 nan 0.000 0.560 609 A N 1.592 124.391 122.820 -0.035 0.000 2.386 609 A HA 0.466 4.786 4.320 0.000 0.000 0.248 609 A C -2.080 175.476 177.584 -0.046 0.000 1.082 609 A CA -1.700 50.316 52.037 -0.035 0.000 0.789 609 A CB -0.653 18.329 19.000 -0.030 0.000 1.025 609 A HN 0.729 nan 8.150 nan 0.000 0.490 610 P HA 0.121 nan 4.420 nan 0.000 0.244 610 P C -0.975 176.287 177.300 -0.063 0.000 1.723 610 P CA 0.577 63.646 63.100 -0.052 0.000 1.110 610 P CB -0.466 31.209 31.700 -0.042 0.000 1.972 611 L N 3.490 124.663 121.223 -0.083 0.000 2.275 611 L HA 0.474 4.814 4.340 0.000 0.000 0.288 611 L C 0.731 177.501 176.870 -0.167 0.000 1.046 611 L CA -0.432 54.341 54.840 -0.111 0.000 0.805 611 L CB 0.976 42.966 42.059 -0.114 0.000 1.193 611 L HN 0.096 nan 8.230 nan 0.000 0.426 612 M N 2.330 121.834 119.600 -0.159 0.000 2.602 612 M HA 0.469 4.949 4.480 0.000 0.000 0.312 612 M C -0.478 175.712 176.300 -0.183 0.000 1.181 612 M CA -0.576 54.621 55.300 -0.172 0.000 0.910 612 M CB 2.055 34.606 32.600 -0.081 0.000 1.723 612 M HN 0.453 nan 8.290 nan 0.000 0.459 613 H N 0.393 119.420 119.070 -0.071 0.000 2.479 613 H HA 0.721 5.277 4.556 0.000 0.000 0.335 613 H C -0.655 174.591 175.328 -0.137 0.000 1.142 613 H CA -0.653 55.319 56.048 -0.126 0.000 1.234 613 H CB 1.539 31.126 29.762 -0.292 0.000 1.503 613 H HN 0.738 nan 8.280 nan 0.000 0.510 614 A N 2.984 125.817 122.820 0.021 0.000 2.319 614 A HA 0.289 4.609 4.320 0.000 0.000 0.310 614 A C -0.291 177.277 177.584 -0.025 0.000 1.152 614 A CA -0.795 51.238 52.037 -0.006 0.000 0.783 614 A CB 1.092 20.102 19.000 0.018 0.000 1.184 614 A HN 0.711 nan 8.150 nan 0.000 0.474 615 Q N 0.980 120.752 119.800 -0.047 0.000 2.243 615 Q HA 0.524 4.864 4.340 0.000 0.000 0.252 615 Q C -0.989 175.056 176.000 0.076 0.000 0.909 615 Q CA -0.501 55.320 55.803 0.031 0.000 0.922 615 Q CB 2.234 30.979 28.738 0.011 0.000 1.215 615 Q HN 0.469 nan 8.270 nan 0.000 0.427 616 V N 3.131 123.121 119.914 0.128 0.000 2.340 616 V HA 0.146 4.266 4.120 0.000 0.000 0.277 616 V C -0.326 175.824 176.094 0.094 0.000 1.017 616 V CA -0.665 61.687 62.300 0.087 0.000 0.820 616 V CB 1.274 33.144 31.823 0.079 0.000 1.028 616 V HN 0.707 nan 8.190 nan 0.000 0.436 617 Q N 4.750 124.592 119.800 0.070 0.000 2.286 617 Q HA 0.565 4.905 4.340 0.000 0.000 0.257 617 Q C -1.165 174.865 176.000 0.049 0.000 0.941 617 Q CA -0.155 55.686 55.803 0.063 0.000 0.912 617 Q CB 1.119 29.879 28.738 0.036 0.000 1.192 617 Q HN 0.714 nan 8.270 nan 0.000 0.410 618 I N 5.028 125.631 120.570 0.055 0.000 2.465 618 I HA 0.387 4.557 4.170 0.000 0.000 0.291 618 I C -0.135 176.006 176.117 0.040 0.000 1.014 618 I CA -0.962 60.364 61.300 0.042 0.000 1.093 618 I CB 1.747 39.772 38.000 0.041 0.000 1.267 618 I HN 0.491 nan 8.210 nan 0.000 0.431 619 V N 1.659 121.590 119.914 0.029 0.000 3.155 619 V HA 0.945 5.065 4.120 0.000 0.000 0.313 619 V C 0.701 176.807 176.094 0.020 0.000 1.162 619 V CA 0.066 62.381 62.300 0.026 0.000 1.048 619 V CB 1.324 33.158 31.823 0.018 0.000 1.092 619 V HN 1.025 nan 8.190 nan 0.000 0.447 620 G N 0.923 109.734 108.800 0.018 0.000 2.162 620 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 620 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 620 G C -0.041 174.868 174.900 0.014 0.000 0.976 620 G CA 0.450 45.559 45.100 0.015 0.000 0.655 620 G HN 1.704 nan 8.290 nan 0.000 0.533 621 I N -2.415 118.166 120.570 0.017 0.000 2.385 621 I HA 0.586 4.756 4.170 0.000 0.000 0.294 621 I C 1.058 177.184 176.117 0.014 0.000 0.988 621 I CA -0.950 60.359 61.300 0.015 0.000 1.265 621 I CB 1.517 39.527 38.000 0.016 0.000 1.388 621 I HN -0.026 nan 8.210 nan 0.000 0.480 622 Q N 2.174 121.981 119.800 0.010 0.000 2.398 622 Q HA -0.032 4.308 4.340 0.000 0.000 0.204 622 Q C -0.259 175.745 176.000 0.008 0.000 0.932 622 Q CA 0.614 56.423 55.803 0.009 0.000 0.916 622 Q CB 0.372 29.114 28.738 0.007 0.000 1.024 622 Q HN 0.853 nan 8.270 nan 0.000 0.504 623 D N -1.051 119.353 120.400 0.006 0.000 2.943 623 D HA 0.084 4.724 4.640 0.000 0.000 0.347 623 D C -2.180 174.121 176.300 0.002 0.000 1.305 623 D CA -1.590 52.411 54.000 0.002 0.000 0.870 623 D CB 0.492 41.292 40.800 0.000 0.000 1.081 623 D HN 0.020 nan 8.370 nan 0.000 0.492 624 P HA -0.191 nan 4.420 nan 0.000 0.216 624 P C 1.795 179.091 177.300 -0.007 0.000 1.153 624 P CA 0.709 63.814 63.100 0.008 0.000 0.858 624 P CB 0.523 32.236 31.700 0.021 0.000 0.789 625 L N -0.587 120.628 121.223 -0.014 0.000 2.083 625 L HA -0.170 4.170 4.340 0.000 0.000 0.209 625 L C 2.684 179.539 176.870 -0.024 0.000 1.083 625 L CA 1.879 56.704 54.840 -0.026 0.000 0.752 625 L CB -1.249 40.794 42.059 -0.027 0.000 0.899 625 L HN 0.060 nan 8.230 nan 0.000 0.433 626 N N 0.238 118.929 118.700 -0.016 0.000 2.171 626 N HA -0.120 4.620 4.740 0.000 0.000 0.184 626 N C 1.842 177.345 175.510 -0.013 0.000 1.021 626 N CA 1.298 54.339 53.050 -0.014 0.000 0.854 626 N CB -0.050 38.431 38.487 -0.009 0.000 0.994 626 N HN 0.231 nan 8.380 nan 0.000 0.426 627 A N 0.927 123.741 122.820 -0.009 0.000 1.940 627 A HA -0.200 4.120 4.320 0.000 0.000 0.219 627 A C 2.220 179.797 177.584 -0.012 0.000 1.176 627 A CA 1.681 53.715 52.037 -0.006 0.000 0.631 627 A CB -0.812 18.189 19.000 0.002 0.000 0.814 627 A HN 0.470 nan 8.150 nan 0.000 0.446 628 R N -0.273 120.215 120.500 -0.021 0.000 2.091 628 R HA -0.089 4.251 4.340 0.000 0.000 0.238 628 R C 1.883 178.161 176.300 -0.036 0.000 1.136 628 R CA 1.674 57.753 56.100 -0.035 0.000 0.959 628 R CB -0.387 29.880 30.300 -0.055 0.000 0.856 628 R HN 0.501 nan 8.270 nan 0.000 0.437 629 L N 0.338 121.542 121.223 -0.032 0.000 2.141 629 L HA -0.108 4.232 4.340 0.000 0.000 0.209 629 L C 2.350 179.208 176.870 -0.020 0.000 1.094 629 L CA 1.273 56.096 54.840 -0.028 0.000 0.763 629 L CB -0.396 41.648 42.059 -0.025 0.000 0.908 629 L HN 0.299 nan 8.230 nan 0.000 0.437 630 S N 0.252 115.943 115.700 -0.015 0.000 2.382 630 S HA -0.125 4.345 4.470 0.000 0.000 0.228 630 S C 1.998 176.593 174.600 -0.009 0.000 1.027 630 S CA 1.069 59.264 58.200 -0.010 0.000 0.991 630 S CB -0.182 63.014 63.200 -0.006 0.000 0.823 630 S HN 0.297 nan 8.310 nan 0.000 0.469 631 L N 1.018 122.235 121.223 -0.010 0.000 2.027 631 L HA -0.069 4.271 4.340 0.000 0.000 0.206 631 L C 2.259 179.122 176.870 -0.011 0.000 1.074 631 L CA 1.068 55.903 54.840 -0.007 0.000 0.745 631 L CB -0.587 41.468 42.059 -0.006 0.000 0.898 631 L HN 0.281 nan 8.230 nan 0.000 0.433 632 L N -0.778 120.433 121.223 -0.021 0.000 2.127 632 L HA -0.212 4.128 4.340 0.000 0.000 0.211 632 L C 2.872 179.733 176.870 -0.015 0.000 1.089 632 L CA 0.723 55.549 54.840 -0.023 0.000 0.757 632 L CB -0.571 41.468 42.059 -0.035 0.000 0.899 632 L HN 0.277 nan 8.230 nan 0.000 0.434 633 R N 1.233 121.725 120.500 -0.013 0.000 2.083 633 R HA -0.116 4.224 4.340 0.000 0.000 0.237 633 R C 1.630 177.927 176.300 -0.006 0.000 1.137 633 R CA 1.622 57.716 56.100 -0.010 0.000 0.951 633 R CB -0.246 30.049 30.300 -0.009 0.000 0.851 633 R HN 0.346 nan 8.270 nan 0.000 0.434 634 R N 0.426 120.923 120.500 -0.004 0.000 2.586 634 R HA 0.113 4.453 4.340 0.000 0.000 0.306 634 R C 1.507 177.808 176.300 0.001 0.000 1.079 634 R CA -0.162 55.938 56.100 -0.001 0.000 1.083 634 R CB 0.310 30.610 30.300 0.001 0.000 1.306 634 R HN 0.145 nan 8.270 nan 0.000 0.567 635 K N 1.486 121.886 120.400 -0.000 0.000 2.034 635 K HA -0.239 4.081 4.320 0.000 0.000 0.214 635 K C 0.595 177.199 176.600 0.006 0.000 1.051 635 K CA 2.183 58.472 56.287 0.003 0.000 0.931 635 K CB 0.088 32.588 32.500 0.000 0.000 0.715 635 K HN 0.062 nan 8.250 nan 0.000 0.446 636 D N 0.190 120.593 120.400 0.004 0.000 2.219 636 D HA -0.150 4.490 4.640 0.000 0.000 0.205 636 D C 1.770 178.073 176.300 0.005 0.000 0.970 636 D CA 0.956 54.959 54.000 0.005 0.000 0.851 636 D CB -0.028 40.774 40.800 0.003 0.000 0.943 636 D HN 0.514 nan 8.370 nan 0.000 0.488 637 E N 0.243 120.446 120.200 0.005 0.000 2.112 637 E HA -0.074 4.276 4.350 0.000 0.000 0.190 637 E C 2.135 178.740 176.600 0.007 0.000 0.979 637 E CA 0.358 56.761 56.400 0.005 0.000 0.814 637 E CB 0.076 29.778 29.700 0.004 0.000 0.762 637 E HN 0.208 nan 8.360 nan 0.000 0.460 638 I N 0.936 121.512 120.570 0.009 0.000 2.252 638 I HA -0.237 3.933 4.170 0.000 0.000 0.245 638 I C 2.344 178.469 176.117 0.014 0.000 1.102 638 I CA 0.813 62.121 61.300 0.013 0.000 1.385 638 I CB -0.204 37.806 38.000 0.016 0.000 1.064 638 I HN 0.173 nan 8.210 nan 0.000 0.414 639 I N 0.655 121.233 120.570 0.014 0.000 2.361 639 I HA -0.265 3.905 4.170 0.000 0.000 0.251 639 I C 2.407 178.530 176.117 0.010 0.000 1.133 639 I CA 1.498 62.806 61.300 0.014 0.000 1.413 639 I CB -0.344 37.664 38.000 0.013 0.000 1.073 639 I HN 0.278 nan 8.210 nan 0.000 0.424 640 E N 0.424 120.628 120.200 0.008 0.000 2.112 640 E HA -0.202 4.148 4.350 0.000 0.000 0.190 640 E C 2.100 178.704 176.600 0.006 0.000 0.979 640 E CA 0.750 57.154 56.400 0.006 0.000 0.814 640 E CB 0.014 29.717 29.700 0.005 0.000 0.762 640 E HN 0.291 nan 8.360 nan 0.000 0.460 641 L N 0.977 122.205 121.223 0.007 0.000 2.017 641 L HA -0.119 4.221 4.340 0.000 0.000 0.208 641 L C 2.211 179.085 176.870 0.008 0.000 1.073 641 L CA 2.079 56.923 54.840 0.007 0.000 0.745 641 L CB -0.552 41.512 42.059 0.008 0.000 0.894 641 L HN 0.015 nan 8.230 nan 0.000 0.432 642 A N -0.479 122.347 122.820 0.010 0.000 1.902 642 A HA -0.214 4.106 4.320 0.000 0.000 0.217 642 A C 2.020 179.608 177.584 0.007 0.000 1.181 642 A CA 1.900 53.943 52.037 0.010 0.000 0.623 642 A CB -0.809 18.199 19.000 0.014 0.000 0.818 642 A HN 0.610 nan 8.150 nan 0.000 0.443 643 N N -0.244 118.460 118.700 0.006 0.000 2.515 643 N HA -0.070 4.670 4.740 0.000 0.000 0.185 643 N C 1.389 176.901 175.510 0.003 0.000 1.109 643 N CA 1.006 54.058 53.050 0.004 0.000 0.903 643 N CB -0.194 38.295 38.487 0.004 0.000 0.969 643 N HN 0.780 nan 8.380 nan 0.000 0.450 644 R N -0.751 119.751 120.500 0.003 0.000 2.388 644 R HA 0.248 4.588 4.340 0.000 0.000 0.247 644 R C 0.459 176.761 176.300 0.002 0.000 0.931 644 R CA 0.086 56.188 56.100 0.002 0.000 1.082 644 R CB 0.230 30.532 30.300 0.003 0.000 1.135 644 R HN -0.218 nan 8.270 nan 0.000 0.525 645 K N 0.527 120.928 120.400 0.002 0.000 2.358 645 K HA 0.135 4.455 4.320 0.000 0.000 0.197 645 K C -0.452 176.148 176.600 0.001 0.000 1.025 645 K CA 0.251 56.540 56.287 0.002 0.000 1.104 645 K CB 0.622 33.124 32.500 0.003 0.000 0.855 645 K HN 0.099 nan 8.250 nan 0.000 0.531 646 D N 0.098 120.498 120.400 0.000 0.000 2.826 646 D HA 0.047 4.687 4.640 0.000 0.000 0.239 646 D C 0.184 176.484 176.300 -0.001 0.000 1.329 646 D CA 0.170 54.170 54.000 -0.001 0.000 0.854 646 D CB 0.443 41.242 40.800 -0.002 0.000 1.494 646 D HN -0.116 nan 8.370 nan 0.000 0.540 647 Q N 0.654 120.453 119.800 -0.001 0.000 2.167 647 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 647 Q C 1.913 177.912 176.000 -0.001 0.000 0.970 647 Q CA 0.640 56.443 55.803 -0.001 0.000 0.855 647 Q CB 0.535 29.273 28.738 -0.000 0.000 0.911 647 Q HN 0.447 nan 8.270 nan 0.000 0.438 648 L N 1.205 122.427 121.223 -0.002 0.000 2.012 648 L HA -0.189 4.151 4.340 0.000 0.000 0.210 648 L C 2.150 179.018 176.870 -0.003 0.000 1.073 648 L CA 1.481 56.319 54.840 -0.002 0.000 0.748 648 L CB -0.924 41.134 42.059 -0.002 0.000 0.891 648 L HN 0.190 nan 8.230 nan 0.000 0.431 649 L N 0.252 121.472 121.223 -0.004 0.000 2.042 649 L HA -0.218 4.122 4.340 0.000 0.000 0.210 649 L C 2.302 179.169 176.870 -0.005 0.000 1.076 649 L CA 1.835 56.672 54.840 -0.005 0.000 0.749 649 L CB -1.214 40.842 42.059 -0.006 0.000 0.893 649 L HN 0.436 nan 8.230 nan 0.000 0.432 650 N N -0.499 118.198 118.700 -0.004 0.000 2.104 650 N HA -0.196 4.544 4.740 0.000 0.000 0.190 650 N C 2.002 177.510 175.510 -0.003 0.000 1.024 650 N CA 1.721 54.769 53.050 -0.003 0.000 0.853 650 N CB -0.405 38.080 38.487 -0.002 0.000 1.008 650 N HN 0.614 nan 8.380 nan 0.000 0.424 651 S N 0.733 116.431 115.700 -0.003 0.000 2.402 651 S HA -0.026 4.444 4.470 0.000 0.000 0.229 651 S C 1.807 176.405 174.600 -0.003 0.000 1.021 651 S CA 0.403 58.601 58.200 -0.003 0.000 0.974 651 S CB -0.176 63.023 63.200 -0.002 0.000 0.800 651 S HN 0.045 nan 8.310 nan 0.000 0.484 652 L N 1.726 122.947 121.223 -0.004 0.000 2.551 652 L HA 0.308 4.648 4.340 0.000 0.000 0.228 652 L C 1.887 178.753 176.870 -0.006 0.000 1.153 652 L CA 1.108 55.945 54.840 -0.005 0.000 0.851 652 L CB -1.038 41.018 42.059 -0.005 0.000 0.959 652 L HN 0.709 nan 8.230 nan 0.000 0.451 653 G N -2.095 106.701 108.800 -0.006 0.000 2.138 653 G HA2 -0.106 3.854 3.960 0.000 0.000 0.193 653 G HA3 -0.106 3.854 3.960 0.000 0.000 0.193 653 G C 0.525 175.420 174.900 -0.009 0.000 0.998 653 G CA -0.046 45.050 45.100 -0.007 0.000 0.668 653 G HN 0.699 nan 8.290 nan 0.000 0.516 654 G N -1.450 107.345 108.800 -0.009 0.000 3.217 654 G HA2 1.073 5.033 3.960 0.000 0.000 0.213 654 G HA3 1.073 5.033 3.960 0.000 0.000 0.213 654 G C 0.451 175.346 174.900 -0.008 0.000 1.294 654 G CA 0.412 45.506 45.100 -0.011 0.000 0.987 654 G HN 2.076 nan 8.290 nan 0.000 0.584 655 G N -2.694 106.101 108.800 -0.009 0.000 2.423 655 G HA2 0.261 4.221 3.960 0.000 0.000 0.684 655 G HA3 0.261 4.221 3.960 0.000 0.000 0.684 655 G C -0.122 174.775 174.900 -0.005 0.000 1.309 655 G CA -0.178 44.918 45.100 -0.006 0.000 0.950 655 G HN 1.626 nan 8.290 nan 0.000 0.587 656 C N 1.071 120.371 119.300 0.001 0.000 2.634 656 C HA 0.548 5.008 4.460 0.000 0.000 0.418 656 C C 1.876 176.869 174.990 0.006 0.000 1.373 656 C CA 0.261 59.283 59.018 0.006 0.000 1.756 656 C CB -0.520 27.227 27.740 0.012 0.000 2.589 656 C HN 0.680 nan 8.230 nan 0.000 0.602 657 R N 2.447 122.951 120.500 0.007 0.000 2.446 657 R HA 0.290 4.630 4.340 0.000 0.000 0.254 657 R C -0.379 175.930 176.300 0.014 0.000 0.918 657 R CA -0.052 56.052 56.100 0.007 0.000 1.069 657 R CB 0.327 30.628 30.300 0.000 0.000 1.194 657 R HN 0.793 nan 8.270 nan 0.000 0.534 658 D N -0.477 119.937 120.400 0.024 0.000 2.808 658 D HA 0.344 4.984 4.640 0.000 0.000 0.294 658 D C -1.571 174.760 176.300 0.052 0.000 1.278 658 D CA -0.471 53.548 54.000 0.033 0.000 0.756 658 D CB 1.382 42.203 40.800 0.035 0.000 1.271 658 D HN -0.146 nan 8.370 nan 0.000 0.425 659 I N 1.405 122.006 120.570 0.050 0.000 2.534 659 I HA 0.316 4.486 4.170 0.000 0.000 0.288 659 I C -0.540 175.603 176.117 0.043 0.000 1.077 659 I CA -0.589 60.749 61.300 0.063 0.000 1.051 659 I CB 2.132 40.157 38.000 0.040 0.000 1.234 659 I HN 0.153 nan 8.210 nan 0.000 0.425 660 E N 5.121 125.363 120.200 0.070 0.000 2.212 660 E HA 0.671 5.021 4.350 0.000 0.000 0.268 660 E C -1.363 175.151 176.600 -0.143 0.000 0.902 660 E CA -0.820 55.557 56.400 -0.038 0.000 0.779 660 E CB 3.371 33.118 29.700 0.078 0.000 1.172 660 E HN 0.207 nan 8.360 nan 0.000 0.409 661 V N 3.349 123.053 119.914 -0.349 0.000 2.588 661 V HA 0.336 4.456 4.120 0.000 0.000 0.304 661 V C -0.574 175.185 176.094 -0.558 0.000 1.042 661 V CA -0.837 61.283 62.300 -0.299 0.000 0.877 661 V CB 1.584 33.321 31.823 -0.143 0.000 0.996 661 V HN 0.662 nan 8.190 nan 0.000 0.425 662 H N 1.966 120.943 119.070 -0.156 0.000 2.747 662 H HA 0.725 5.281 4.556 0.000 0.000 0.371 662 H C -0.413 174.811 175.328 -0.174 0.000 1.161 662 H CA -0.485 55.440 56.048 -0.206 0.000 1.167 662 H CB 2.647 32.259 29.762 -0.250 0.000 1.732 662 H HN 0.734 nan 8.280 nan 0.000 0.544 663 T N -1.019 113.394 114.554 -0.235 0.000 2.907 663 T HA 0.627 4.977 4.350 0.000 0.000 0.292 663 T C -0.739 173.643 174.700 -0.529 0.000 1.043 663 T CA -0.806 61.174 62.100 -0.199 0.000 1.003 663 T CB 1.265 70.063 68.868 -0.116 0.000 1.084 663 T HN 0.346 nan 8.240 nan 0.000 0.483 664 F N 0.731 120.688 119.950 0.011 0.000 2.872 664 F HA 0.596 5.123 4.527 0.000 0.000 0.365 664 F C 1.277 177.079 175.800 0.004 0.000 1.296 664 F CA -1.132 56.872 58.000 0.007 0.000 1.199 664 F CB 0.407 39.410 39.000 0.005 0.000 1.687 664 F HN 0.873 nan 8.300 nan 0.000 0.604 665 A N -0.239 122.637 122.820 0.094 0.000 1.883 665 A HA -0.161 4.159 4.320 0.000 0.000 0.217 665 A C 1.037 178.663 177.584 0.071 0.000 1.186 665 A CA 1.516 53.591 52.037 0.064 0.000 0.624 665 A CB -0.187 18.827 19.000 0.023 0.000 0.822 665 A HN 0.509 nan 8.150 nan 0.000 0.444 666 D N 0.449 120.895 120.400 0.076 0.000 2.412 666 D HA 0.403 5.043 4.640 0.000 0.000 0.224 666 D C -0.728 175.615 176.300 0.072 0.000 1.093 666 D CA 0.418 54.455 54.000 0.062 0.000 0.850 666 D CB 0.692 41.518 40.800 0.044 0.000 1.046 666 D HN 0.410 nan 8.370 nan 0.000 0.507 667 T N 0.598 115.185 114.554 0.054 0.000 2.864 667 T HA 0.415 4.765 4.350 0.000 0.000 0.299 667 T C -2.168 172.544 174.700 0.020 0.000 1.166 667 T CA -1.360 60.761 62.100 0.035 0.000 1.007 667 T CB 1.715 70.593 68.868 0.017 0.000 1.219 667 T HN -0.078 nan 8.240 nan 0.000 0.506 668 P HA 0.071 nan 4.420 nan 0.000 0.220 668 P C 1.309 178.611 177.300 0.003 0.000 1.148 668 P CA 0.506 63.609 63.100 0.005 0.000 0.803 668 P CB 0.193 31.893 31.700 -0.000 0.000 0.782 669 R N -0.853 119.648 120.500 0.000 0.000 2.310 669 R HA 0.328 4.668 4.340 0.000 0.000 0.202 669 R C 1.072 177.376 176.300 0.007 0.000 0.933 669 R CA 0.649 56.748 56.100 -0.001 0.000 1.054 669 R CB -0.393 29.901 30.300 -0.010 0.000 0.985 669 R HN 0.217 nan 8.270 nan 0.000 0.489 670 G N 1.448 110.257 108.800 0.015 0.000 2.422 670 G HA2 -0.161 3.799 3.960 0.000 0.000 0.607 670 G HA3 -0.161 3.799 3.960 0.000 0.000 0.607 670 G C -3.019 171.902 174.900 0.036 0.000 1.270 670 G CA -1.039 44.074 45.100 0.022 0.000 0.992 670 G HN -0.050 nan 8.290 nan 0.000 0.499 671 P HA 0.538 nan 4.420 nan 0.000 0.285 671 P C -0.608 176.734 177.300 0.070 0.000 1.259 671 P CA -0.078 63.057 63.100 0.059 0.000 0.794 671 P CB 1.094 32.819 31.700 0.043 0.000 0.940 672 M N 2.785 122.454 119.600 0.116 0.000 2.464 672 M HA 0.416 4.896 4.480 0.000 0.000 0.308 672 M C -0.769 175.637 176.300 0.177 0.000 1.127 672 M CA -1.064 54.315 55.300 0.131 0.000 0.913 672 M CB 2.489 35.160 32.600 0.119 0.000 1.689 672 M HN 0.187 nan 8.290 nan 0.000 0.445 673 L N 3.635 124.936 121.223 0.129 0.000 2.346 673 L HA 0.819 5.159 4.340 0.000 0.000 0.276 673 L C -1.529 175.423 176.870 0.138 0.000 1.006 673 L CA -0.555 54.354 54.840 0.116 0.000 0.817 673 L CB 1.993 44.087 42.059 0.059 0.000 1.272 673 L HN 0.508 nan 8.230 nan 0.000 0.421 674 V N 4.792 124.805 119.914 0.165 0.000 2.482 674 V HA 0.800 4.920 4.120 0.000 0.000 0.295 674 V C 0.084 176.259 176.094 0.136 0.000 1.026 674 V CA -0.481 61.924 62.300 0.175 0.000 0.856 674 V CB 1.295 33.270 31.823 0.252 0.000 1.001 674 V HN 0.996 nan 8.190 nan 0.000 0.424 675 A N 3.500 126.410 122.820 0.151 0.000 2.304 675 A HA 0.796 5.116 4.320 0.000 0.000 0.301 675 A C -0.693 177.098 177.584 0.345 0.000 1.132 675 A CA -0.289 51.837 52.037 0.149 0.000 0.819 675 A CB 0.373 19.434 19.000 0.101 0.000 1.094 675 A HN 0.870 nan 8.150 nan 0.000 0.492 676 H N 1.377 120.520 119.070 0.121 0.000 2.708 676 H HA 0.414 4.970 4.556 0.000 0.000 0.320 676 H C -0.721 174.686 175.328 0.132 0.000 0.991 676 H CA -0.596 55.542 56.048 0.150 0.000 1.243 676 H CB 0.952 30.846 29.762 0.220 0.000 1.446 676 H HN 0.505 nan 8.280 nan 0.000 0.502 677 L N 4.491 125.830 121.223 0.193 0.000 2.290 677 L HA 0.253 4.593 4.340 0.000 0.000 0.284 677 L C 0.006 176.942 176.870 0.110 0.000 1.078 677 L CA -0.519 54.393 54.840 0.121 0.000 0.815 677 L CB 0.734 42.837 42.059 0.073 0.000 1.162 677 L HN 0.442 nan 8.230 nan 0.000 0.435 678 I N 4.919 125.542 120.570 0.088 0.000 2.297 678 I HA 0.309 4.479 4.170 0.000 0.000 0.291 678 I C -0.030 176.087 176.117 -0.000 0.000 1.033 678 I CA -0.314 61.007 61.300 0.034 0.000 1.253 678 I CB 1.161 39.185 38.000 0.039 0.000 1.396 678 I HN 0.197 nan 8.210 nan 0.000 0.476 679 V N 5.056 124.953 119.914 -0.028 0.000 2.588 679 V HA 0.302 4.422 4.120 0.000 0.000 0.304 679 V C -0.073 175.998 176.094 -0.039 0.000 1.042 679 V CA -0.775 61.510 62.300 -0.024 0.000 0.877 679 V CB 2.642 34.456 31.823 -0.014 0.000 0.996 679 V HN 0.619 nan 8.190 nan 0.000 0.425 680 D N 3.405 123.787 120.400 -0.029 0.000 2.339 680 D HA 0.193 4.833 4.640 0.000 0.000 0.241 680 D C 0.613 176.897 176.300 -0.026 0.000 1.183 680 D CA -0.133 53.848 54.000 -0.032 0.000 0.859 680 D CB 1.958 42.743 40.800 -0.024 0.000 1.067 680 D HN 0.488 nan 8.370 nan 0.000 0.484 681 V N 2.360 122.256 119.914 -0.031 0.000 3.342 681 V HA 0.260 4.380 4.120 0.000 0.000 0.322 681 V C 1.328 177.409 176.094 -0.022 0.000 1.370 681 V CA -0.460 61.825 62.300 -0.025 0.000 1.170 681 V CB -0.329 31.477 31.823 -0.028 0.000 1.101 681 V HN 0.432 nan 8.190 nan 0.000 0.442 682 R N 1.489 121.976 120.500 -0.022 0.000 3.844 682 R HA -0.272 4.068 4.340 0.000 0.000 0.414 682 R C 0.900 177.187 176.300 -0.021 0.000 0.248 682 R CA 2.422 58.510 56.100 -0.020 0.000 1.320 682 R CB -1.947 28.345 30.300 -0.015 0.000 0.937 682 R HN 0.607 nan 8.270 nan 0.000 0.585 683 D N 1.571 121.961 120.400 -0.017 0.000 2.363 683 D HA 0.380 5.020 4.640 0.000 0.000 0.214 683 D C 0.268 176.558 176.300 -0.016 0.000 1.093 683 D CA 0.620 54.610 54.000 -0.016 0.000 0.837 683 D CB 0.267 41.060 40.800 -0.012 0.000 0.948 683 D HN 0.463 nan 8.370 nan 0.000 0.507 684 A N 0.406 123.215 122.820 -0.017 0.000 2.269 684 A HA 0.399 4.719 4.320 0.000 0.000 0.319 684 A C 1.195 178.767 177.584 -0.021 0.000 1.110 684 A CA -0.495 51.532 52.037 -0.016 0.000 0.847 684 A CB 1.208 20.199 19.000 -0.015 0.000 1.161 684 A HN 0.036 nan 8.150 nan 0.000 0.497 685 M N -0.012 119.576 119.600 -0.021 0.000 2.254 685 M HA 0.095 4.575 4.480 0.000 0.000 0.265 685 M C 1.304 177.586 176.300 -0.029 0.000 1.066 685 M CA 2.335 57.619 55.300 -0.026 0.000 1.123 685 M CB -0.078 32.507 32.600 -0.025 0.000 1.388 685 M HN 1.401 nan 8.290 nan 0.000 0.425 686 G N -1.305 107.480 108.800 -0.025 0.000 2.278 686 G HA2 -0.252 3.708 3.960 0.000 0.000 0.210 686 G HA3 -0.252 3.708 3.960 0.000 0.000 0.210 686 G C 1.014 175.901 174.900 -0.023 0.000 1.000 686 G CA 0.614 45.699 45.100 -0.026 0.000 0.635 686 G HN 0.630 nan 8.290 nan 0.000 0.495 687 A N 1.373 124.178 122.820 -0.024 0.000 1.870 687 A HA -0.198 4.122 4.320 0.000 0.000 0.219 687 A C 2.122 179.695 177.584 -0.019 0.000 1.224 687 A CA 2.518 54.541 52.037 -0.023 0.000 0.650 687 A CB -0.737 18.246 19.000 -0.028 0.000 0.836 687 A HN 0.550 nan 8.150 nan 0.000 0.454 688 N N -0.906 117.783 118.700 -0.017 0.000 2.244 688 N HA -0.091 4.649 4.740 0.000 0.000 0.183 688 N C 1.728 177.231 175.510 -0.010 0.000 1.016 688 N CA 1.690 54.732 53.050 -0.013 0.000 0.866 688 N CB -0.635 37.844 38.487 -0.012 0.000 0.980 688 N HN 0.545 nan 8.380 nan 0.000 0.430 689 T N 1.184 115.731 114.554 -0.011 0.000 2.708 689 T HA -0.057 4.293 4.350 0.000 0.000 0.266 689 T C 2.202 176.897 174.700 -0.007 0.000 1.037 689 T CA 0.747 62.841 62.100 -0.009 0.000 1.146 689 T CB -0.235 68.626 68.868 -0.012 0.000 0.865 689 T HN -0.030 nan 8.240 nan 0.000 0.435 690 V N 2.149 122.057 119.914 -0.010 0.000 2.323 690 V HA -0.128 3.992 4.120 0.000 0.000 0.244 690 V C 2.386 178.478 176.094 -0.003 0.000 1.041 690 V CA 1.448 63.744 62.300 -0.006 0.000 1.025 690 V CB -0.507 31.309 31.823 -0.011 0.000 0.656 690 V HN 0.428 nan 8.190 nan 0.000 0.451 691 N N -0.064 118.633 118.700 -0.006 0.000 2.120 691 N HA -0.146 4.594 4.740 0.000 0.000 0.188 691 N C 1.855 177.365 175.510 -0.001 0.000 1.024 691 N CA 1.947 54.994 53.050 -0.004 0.000 0.852 691 N CB -0.773 37.708 38.487 -0.009 0.000 1.003 691 N HN 0.429 nan 8.380 nan 0.000 0.424 692 T N 1.839 116.392 114.554 -0.002 0.000 2.607 692 T HA -0.125 4.225 4.350 0.000 0.000 0.267 692 T C 2.072 176.774 174.700 0.003 0.000 1.049 692 T CA 1.367 63.466 62.100 -0.000 0.000 1.162 692 T CB -0.237 68.630 68.868 -0.002 0.000 0.863 692 T HN 0.225 nan 8.240 nan 0.000 0.424 693 M N 0.743 120.346 119.600 0.004 0.000 2.149 693 M HA -0.077 4.403 4.480 0.000 0.000 0.261 693 M C 2.775 179.083 176.300 0.013 0.000 1.064 693 M CA 1.485 56.791 55.300 0.009 0.000 1.102 693 M CB -0.485 32.120 32.600 0.009 0.000 1.369 693 M HN 0.321 nan 8.290 nan 0.000 0.408 694 A N 0.431 123.260 122.820 0.014 0.000 1.902 694 A HA -0.168 4.152 4.320 0.000 0.000 0.217 694 A C 1.987 179.581 177.584 0.017 0.000 1.181 694 A CA 1.597 53.646 52.037 0.020 0.000 0.623 694 A CB -0.575 18.436 19.000 0.018 0.000 0.818 694 A HN 0.517 nan 8.150 nan 0.000 0.443 695 E N -0.240 119.966 120.200 0.011 0.000 2.152 695 E HA -0.051 4.299 4.350 0.000 0.000 0.192 695 E C 2.213 178.819 176.600 0.009 0.000 0.983 695 E CA 0.892 57.298 56.400 0.009 0.000 0.818 695 E CB -0.289 29.414 29.700 0.005 0.000 0.758 695 E HN 0.614 nan 8.360 nan 0.000 0.467 696 A N 1.576 124.402 122.820 0.009 0.000 2.014 696 A HA -0.096 4.224 4.320 0.000 0.000 0.218 696 A C 2.463 180.054 177.584 0.011 0.000 1.163 696 A CA 1.387 53.430 52.037 0.009 0.000 0.652 696 A CB -0.405 18.600 19.000 0.008 0.000 0.808 696 A HN 0.212 nan 8.150 nan 0.000 0.449 697 V N -3.580 116.343 119.914 0.015 0.000 3.174 697 V HA 0.311 4.431 4.120 0.000 0.000 0.254 697 V C 2.322 178.427 176.094 0.018 0.000 1.120 697 V CA 0.958 63.268 62.300 0.017 0.000 1.114 697 V CB -0.944 30.893 31.823 0.023 0.000 0.756 697 V HN 0.429 nan 8.190 nan 0.000 0.467 698 A N 2.202 125.033 122.820 0.019 0.000 1.927 698 A HA -0.126 4.194 4.320 0.000 0.000 0.220 698 A C 0.935 178.528 177.584 0.016 0.000 1.185 698 A CA 2.518 54.566 52.037 0.019 0.000 0.639 698 A CB -2.051 16.959 19.000 0.017 0.000 0.820 698 A HN 0.666 nan 8.150 nan 0.000 0.451 699 P HA -0.126 nan 4.420 nan 0.000 0.216 699 P C 1.713 179.019 177.300 0.010 0.000 1.153 699 P CA 1.150 64.256 63.100 0.010 0.000 0.848 699 P CB -0.199 31.506 31.700 0.008 0.000 0.787 700 L N -0.667 120.563 121.223 0.011 0.000 2.083 700 L HA -0.086 4.254 4.340 0.000 0.000 0.209 700 L C 2.625 179.502 176.870 0.011 0.000 1.083 700 L CA 1.859 56.706 54.840 0.010 0.000 0.752 700 L CB -1.314 40.751 42.059 0.010 0.000 0.899 700 L HN -0.186 nan 8.230 nan 0.000 0.433 701 M N -1.145 118.464 119.600 0.015 0.000 2.159 701 M HA -0.195 4.285 4.480 0.000 0.000 0.263 701 M C 2.091 178.400 176.300 0.015 0.000 1.063 701 M CA 1.644 56.954 55.300 0.017 0.000 1.110 701 M CB -0.516 32.098 32.600 0.024 0.000 1.374 701 M HN 0.319 nan 8.290 nan 0.000 0.411 702 E N 0.636 120.844 120.200 0.014 0.000 2.077 702 E HA -0.172 4.178 4.350 0.000 0.000 0.193 702 E C 2.149 178.755 176.600 0.010 0.000 0.989 702 E CA 1.365 57.772 56.400 0.012 0.000 0.800 702 E CB -0.150 29.556 29.700 0.011 0.000 0.746 702 E HN 0.516 nan 8.360 nan 0.000 0.452 703 A N 1.203 124.028 122.820 0.008 0.000 1.902 703 A HA -0.162 4.158 4.320 0.000 0.000 0.217 703 A C 2.151 179.739 177.584 0.006 0.000 1.181 703 A CA 1.083 53.124 52.037 0.007 0.000 0.623 703 A CB -0.524 18.479 19.000 0.006 0.000 0.818 703 A HN 0.140 nan 8.150 nan 0.000 0.443 704 I N -0.047 120.527 120.570 0.007 0.000 2.353 704 I HA -0.170 4.000 4.170 0.000 0.000 0.248 704 I C 2.663 178.783 176.117 0.005 0.000 1.119 704 I CA 1.759 63.062 61.300 0.005 0.000 1.417 704 I CB -0.317 37.686 38.000 0.005 0.000 1.078 704 I HN 0.559 nan 8.210 nan 0.000 0.421 705 T N -2.919 111.640 114.554 0.007 0.000 3.039 705 T HA 0.259 4.609 4.350 0.000 0.000 0.250 705 T C 1.690 176.394 174.700 0.007 0.000 1.052 705 T CA 0.680 62.785 62.100 0.007 0.000 1.125 705 T CB 0.583 69.458 68.868 0.011 0.000 0.908 705 T HN 0.448 nan 8.240 nan 0.000 0.473 706 G N 0.716 109.521 108.800 0.008 0.000 2.175 706 G HA2 -0.039 3.921 3.960 0.000 0.000 0.244 706 G HA3 -0.039 3.921 3.960 0.000 0.000 0.244 706 G C 0.497 175.402 174.900 0.009 0.000 0.982 706 G CA 0.048 45.153 45.100 0.007 0.000 0.641 706 G HN 1.021 nan 8.290 nan 0.000 0.527 707 G N -0.683 108.124 108.800 0.011 0.000 2.583 707 G HA2 0.688 4.648 3.960 0.000 0.000 0.280 707 G HA3 0.688 4.648 3.960 0.000 0.000 0.280 707 G C -0.090 174.818 174.900 0.013 0.000 1.376 707 G CA 0.172 45.280 45.100 0.013 0.000 1.043 707 G HN 1.022 nan 8.290 nan 0.000 0.538 708 Q N -0.876 118.933 119.800 0.014 0.000 2.356 708 Q HA 0.579 4.919 4.340 0.000 0.000 0.270 708 Q C -1.235 174.775 176.000 0.016 0.000 1.058 708 Q CA -0.890 54.921 55.803 0.013 0.000 0.802 708 Q CB 2.423 31.167 28.738 0.010 0.000 1.303 708 Q HN 0.231 nan 8.270 nan 0.000 0.444 709 V N 3.121 123.045 119.914 0.017 0.000 2.585 709 V HA 0.011 4.131 4.120 0.000 0.000 0.296 709 V C 0.715 176.817 176.094 0.015 0.000 1.035 709 V CA 0.288 62.600 62.300 0.019 0.000 1.084 709 V CB 0.792 32.627 31.823 0.020 0.000 0.953 709 V HN 0.776 nan 8.190 nan 0.000 0.483 710 R N 3.782 124.291 120.500 0.015 0.000 1.921 710 R HA 0.445 4.785 4.340 0.000 0.000 0.190 710 R C 0.101 176.405 176.300 0.006 0.000 1.595 710 R CA 0.448 56.553 56.100 0.008 0.000 1.236 710 R CB -0.109 30.194 30.300 0.005 0.000 1.010 710 R HN 0.610 nan 8.270 nan 0.000 0.482 711 L N 1.754 122.981 121.223 0.007 0.000 2.357 711 L HA 0.491 4.831 4.340 0.000 0.000 0.273 711 L C -0.596 176.282 176.870 0.013 0.000 1.080 711 L CA -0.560 54.283 54.840 0.004 0.000 0.803 711 L CB 1.425 43.482 42.059 -0.003 0.000 1.174 711 L HN 0.202 nan 8.230 nan 0.000 0.443 712 R N 3.393 123.897 120.500 0.008 0.000 2.545 712 R HA 0.669 5.009 4.340 0.000 0.000 0.289 712 R C -1.219 175.082 176.300 0.002 0.000 1.327 712 R CA -0.102 56.005 56.100 0.012 0.000 1.040 712 R CB 1.564 31.871 30.300 0.011 0.000 1.176 712 R HN 0.584 nan 8.270 nan 0.000 0.518 713 I N 1.397 121.966 120.570 -0.001 0.000 2.882 713 I HA 0.362 4.532 4.170 0.000 0.000 0.298 713 I C -1.221 174.884 176.117 -0.022 0.000 1.462 713 I CA -1.382 59.910 61.300 -0.012 0.000 1.000 713 I CB 1.620 39.610 38.000 -0.017 0.000 1.340 713 I HN 0.588 nan 8.210 nan 0.000 0.462 714 L N 4.452 125.661 121.223 -0.022 0.000 2.483 714 L HA 0.389 4.729 4.340 0.000 0.000 0.275 714 L C -0.288 176.561 176.870 -0.035 0.000 1.220 714 L CA 0.315 55.140 54.840 -0.025 0.000 0.833 714 L CB 1.156 43.204 42.059 -0.018 0.000 1.102 714 L HN 0.684 nan 8.230 nan 0.000 0.490 715 S N 2.125 117.803 115.700 -0.037 0.000 2.462 715 S HA 0.316 4.786 4.470 0.000 0.000 0.294 715 S C 0.619 175.223 174.600 0.007 0.000 1.144 715 S CA -0.820 57.355 58.200 -0.043 0.000 1.088 715 S CB 0.900 64.023 63.200 -0.128 0.000 1.009 715 S HN 0.883 nan 8.310 nan 0.000 0.484 716 N N 2.704 121.404 118.700 0.001 0.000 2.515 716 N HA 0.011 4.751 4.740 0.000 0.000 0.185 716 N C 0.031 175.564 175.510 0.038 0.000 1.109 716 N CA 0.207 53.263 53.050 0.011 0.000 0.903 716 N CB -0.161 38.326 38.487 -0.000 0.000 0.969 716 N HN 0.497 nan 8.380 nan 0.000 0.450 717 L N 1.708 122.965 121.223 0.056 0.000 2.399 717 L HA 0.257 4.597 4.340 0.000 0.000 0.257 717 L C 0.377 177.339 176.870 0.153 0.000 1.236 717 L CA -0.517 54.378 54.840 0.092 0.000 1.144 717 L CB -0.430 41.677 42.059 0.080 0.000 1.379 717 L HN -0.110 nan 8.230 nan 0.000 0.414 718 A N 2.237 125.108 122.820 0.086 0.000 3.074 718 A HA 0.130 4.450 4.320 0.000 0.000 0.251 718 A C 1.125 178.703 177.584 -0.010 0.000 1.695 718 A CA 0.098 52.158 52.037 0.038 0.000 1.343 718 A CB -0.958 18.023 19.000 -0.033 0.000 1.078 718 A HN 0.754 nan 8.150 nan 0.000 0.644 719 D N -0.563 119.899 120.400 0.104 0.000 2.378 719 D HA -0.107 4.533 4.640 0.000 0.000 0.227 719 D C 0.905 177.223 176.300 0.031 0.000 1.012 719 D CA 0.527 54.569 54.000 0.070 0.000 0.905 719 D CB -0.209 40.754 40.800 0.271 0.000 0.895 719 D HN 0.521 nan 8.370 nan 0.000 0.532 720 L N -1.037 120.161 121.223 -0.042 0.000 2.640 720 L HA 0.232 4.572 4.340 0.000 0.000 0.230 720 L C 1.370 178.180 176.870 -0.101 0.000 1.123 720 L CA -0.203 54.587 54.840 -0.083 0.000 0.900 720 L CB 0.258 42.204 42.059 -0.188 0.000 1.146 720 L HN -0.122 nan 8.230 nan 0.000 0.484 721 R N 1.476 121.908 120.500 -0.114 0.000 2.860 721 R HA 0.387 4.727 4.340 0.000 0.000 0.282 721 R C -0.984 175.243 176.300 -0.123 0.000 1.408 721 R CA -0.282 55.755 56.100 -0.106 0.000 1.636 721 R CB 0.326 30.566 30.300 -0.101 0.000 1.187 721 R HN 0.166 nan 8.270 nan 0.000 0.611 722 L N 1.469 122.621 121.223 -0.119 0.000 2.357 722 L HA 0.637 4.977 4.340 0.000 0.000 0.273 722 L C 0.235 177.044 176.870 -0.102 0.000 1.080 722 L CA -0.786 53.967 54.840 -0.144 0.000 0.803 722 L CB 1.679 43.660 42.059 -0.130 0.000 1.174 722 L HN 0.341 nan 8.230 nan 0.000 0.443 723 A N 3.006 125.762 122.820 -0.107 0.000 2.374 723 A HA 0.869 5.189 4.320 0.000 0.000 0.317 723 A C -0.742 176.802 177.584 -0.067 0.000 1.094 723 A CA -0.690 51.300 52.037 -0.077 0.000 0.765 723 A CB 1.326 20.278 19.000 -0.079 0.000 1.268 723 A HN 0.809 nan 8.150 nan 0.000 0.438 724 R N 0.191 120.663 120.500 -0.046 0.000 2.686 724 R HA 0.775 5.115 4.340 0.000 0.000 0.283 724 R C -0.830 175.459 176.300 -0.018 0.000 0.978 724 R CA -0.451 55.629 56.100 -0.035 0.000 0.897 724 R CB 2.500 32.784 30.300 -0.027 0.000 1.192 724 R HN 0.977 nan 8.270 nan 0.000 0.457 725 A N 2.089 124.901 122.820 -0.012 0.000 2.515 725 A HA 0.551 4.871 4.320 0.000 0.000 0.298 725 A C -1.388 176.214 177.584 0.029 0.000 1.059 725 A CA -0.723 51.334 52.037 0.034 0.000 0.698 725 A CB 1.989 21.013 19.000 0.040 0.000 1.289 725 A HN 0.642 nan 8.150 nan 0.000 0.404 726 Q N 0.061 119.907 119.800 0.076 0.000 2.397 726 Q HA 0.721 5.061 4.340 0.000 0.000 0.275 726 Q C -1.078 174.949 176.000 0.045 0.000 1.090 726 Q CA -0.966 54.844 55.803 0.011 0.000 0.809 726 Q CB 2.894 31.619 28.738 -0.021 0.000 1.362 726 Q HN 0.750 nan 8.270 nan 0.000 0.431 727 V N -0.549 119.339 119.914 -0.044 0.000 3.159 727 V HA 0.731 4.851 4.120 0.000 0.000 0.308 727 V C -1.006 175.044 176.094 -0.073 0.000 1.190 727 V CA -1.134 61.091 62.300 -0.125 0.000 1.037 727 V CB 2.320 34.099 31.823 -0.075 0.000 1.060 727 V HN 0.776 nan 8.190 nan 0.000 0.437 728 R N 1.427 121.868 120.500 -0.099 0.000 2.548 728 R HA 0.764 5.104 4.340 0.000 0.000 0.280 728 R C -2.191 174.049 176.300 -0.099 0.000 1.061 728 R CA -0.556 55.519 56.100 -0.041 0.000 0.915 728 R CB 1.751 32.035 30.300 -0.026 0.000 1.210 728 R HN 0.731 nan 8.270 nan 0.000 0.442 729 I N 3.233 123.761 120.570 -0.070 0.000 2.582 729 I HA 0.283 4.453 4.170 0.000 0.000 0.292 729 I C 0.365 176.366 176.117 -0.193 0.000 1.066 729 I CA -0.593 60.627 61.300 -0.134 0.000 1.053 729 I CB 1.956 39.902 38.000 -0.089 0.000 1.241 729 I HN 0.777 nan 8.210 nan 0.000 0.421 730 T N 1.943 116.330 114.554 -0.279 0.000 2.928 730 T HA 0.443 4.793 4.350 0.000 0.000 0.284 730 T C -2.081 172.542 174.700 -0.127 0.000 1.008 730 T CA -1.836 60.066 62.100 -0.331 0.000 1.057 730 T CB 1.927 70.543 68.868 -0.421 0.000 1.018 730 T HN 0.268 nan 8.240 nan 0.000 0.493 731 P HA -0.175 nan 4.420 nan 0.000 0.216 731 P C 1.694 178.988 177.300 -0.010 0.000 1.150 731 P CA 1.051 64.149 63.100 -0.003 0.000 0.843 731 P CB 0.090 31.811 31.700 0.036 0.000 0.787 732 Q N 0.482 120.269 119.800 -0.021 0.000 2.061 732 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 732 Q C 2.141 178.129 176.000 -0.019 0.000 0.984 732 Q CA 1.960 57.755 55.803 -0.014 0.000 0.846 732 Q CB -1.139 27.587 28.738 -0.020 0.000 0.902 732 Q HN 0.302 nan 8.270 nan 0.000 0.421 733 Q N -0.617 119.154 119.800 -0.049 0.000 2.226 733 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 733 Q C 1.340 177.323 176.000 -0.029 0.000 0.975 733 Q CA 1.073 56.845 55.803 -0.052 0.000 0.866 733 Q CB 0.015 28.691 28.738 -0.104 0.000 0.915 733 Q HN 0.389 nan 8.270 nan 0.000 0.440 734 L N 1.007 122.216 121.223 -0.023 0.000 2.685 734 L HA 0.095 4.435 4.340 0.000 0.000 0.233 734 L C -0.017 176.879 176.870 0.043 0.000 1.173 734 L CA -0.274 54.567 54.840 0.001 0.000 0.961 734 L CB 0.205 42.252 42.059 -0.020 0.000 1.217 734 L HN 0.030 nan 8.230 nan 0.000 0.478 735 E N 1.899 122.125 120.200 0.044 0.000 2.257 735 E HA 0.153 4.503 4.350 0.000 0.000 0.278 735 E C 0.371 177.010 176.600 0.066 0.000 1.049 735 E CA 0.102 56.537 56.400 0.059 0.000 0.876 735 E CB 1.191 30.916 29.700 0.040 0.000 1.035 735 E HN 0.163 nan 8.360 nan 0.000 0.419 736 T N -1.446 113.157 114.554 0.081 0.000 2.905 736 T HA 0.560 4.910 4.350 0.000 0.000 0.283 736 T C 1.268 175.966 174.700 -0.004 0.000 1.031 736 T CA -0.235 61.894 62.100 0.048 0.000 1.002 736 T CB 1.594 70.503 68.868 0.068 0.000 1.200 736 T HN 0.269 nan 8.240 nan 0.000 0.560 737 A N 0.868 123.660 122.820 -0.047 0.000 1.884 737 A HA -0.169 4.151 4.320 0.000 0.000 0.219 737 A C 2.135 179.648 177.584 -0.119 0.000 1.197 737 A CA 2.198 54.190 52.037 -0.075 0.000 0.637 737 A CB -1.131 17.817 19.000 -0.087 0.000 0.827 737 A HN 1.005 nan 8.150 nan 0.000 0.450 738 E N -2.360 117.691 120.200 -0.249 0.000 2.415 738 E HA 0.224 4.574 4.350 0.000 0.000 0.197 738 E C -0.121 176.285 176.600 -0.325 0.000 1.007 738 E CA -0.317 55.862 56.400 -0.369 0.000 0.890 738 E CB -0.026 29.313 29.700 -0.601 0.000 0.891 738 E HN 0.589 nan 8.360 nan 0.000 0.496 739 F N 1.978 121.931 119.950 0.005 0.000 2.507 739 F HA 0.313 4.840 4.527 0.000 0.000 0.327 739 F C 0.559 176.362 175.800 0.005 0.000 1.068 739 F CA -1.557 56.446 58.000 0.005 0.000 0.965 739 F CB 1.857 40.860 39.000 0.005 0.000 1.192 739 F HN -0.117 nan 8.300 nan 0.000 0.476 740 S N 0.594 116.433 115.700 0.232 0.000 2.565 740 S HA 0.301 4.771 4.470 0.000 0.000 0.274 740 S C 1.080 175.737 174.600 0.094 0.000 1.309 740 S CA -0.242 58.029 58.200 0.118 0.000 1.043 740 S CB 1.362 64.611 63.200 0.082 0.000 0.939 740 S HN 0.883 nan 8.310 nan 0.000 0.504 741 G N 1.948 110.787 108.800 0.064 0.000 2.485 741 G HA2 -0.186 3.774 3.960 0.000 0.000 0.221 741 G HA3 -0.186 3.774 3.960 0.000 0.000 0.221 741 G C 1.039 175.954 174.900 0.025 0.000 1.115 741 G CA 0.974 46.099 45.100 0.041 0.000 0.751 741 G HN 0.782 nan 8.290 nan 0.000 0.567 742 E N 0.730 120.947 120.200 0.029 0.000 2.028 742 E HA 0.126 4.476 4.350 0.000 0.000 0.191 742 E C 2.862 179.460 176.600 -0.002 0.000 0.988 742 E CA 1.083 57.496 56.400 0.020 0.000 0.799 742 E CB -0.544 29.171 29.700 0.026 0.000 0.755 742 E HN 0.324 nan 8.360 nan 0.000 0.447 743 A N 0.639 123.452 122.820 -0.011 0.000 1.908 743 A HA -0.194 4.126 4.320 0.000 0.000 0.218 743 A C 2.470 179.979 177.584 -0.125 0.000 1.181 743 A CA 1.653 53.648 52.037 -0.071 0.000 0.627 743 A CB -0.844 18.107 19.000 -0.083 0.000 0.818 743 A HN 0.154 nan 8.150 nan 0.000 0.445 744 V N 0.050 119.911 119.914 -0.089 0.000 2.343 744 V HA -0.257 3.863 4.120 0.000 0.000 0.247 744 V C 2.395 178.444 176.094 -0.075 0.000 1.051 744 V CA 1.928 64.170 62.300 -0.096 0.000 1.036 744 V CB -0.682 31.132 31.823 -0.015 0.000 0.654 744 V HN 0.573 nan 8.190 nan 0.000 0.451 745 I N -0.279 120.266 120.570 -0.041 0.000 2.179 745 I HA -0.181 3.989 4.170 0.000 0.000 0.242 745 I C 2.685 178.793 176.117 -0.015 0.000 1.088 745 I CA 1.306 62.592 61.300 -0.024 0.000 1.357 745 I CB -0.391 37.616 38.000 0.011 0.000 1.051 745 I HN 0.311 nan 8.210 nan 0.000 0.409 746 E N 0.824 121.012 120.200 -0.021 0.000 2.110 746 E HA -0.172 4.178 4.350 0.000 0.000 0.193 746 E C 2.240 178.825 176.600 -0.025 0.000 0.988 746 E CA 1.450 57.842 56.400 -0.012 0.000 0.804 746 E CB -0.530 29.157 29.700 -0.023 0.000 0.745 746 E HN 0.579 nan 8.360 nan 0.000 0.458 747 G N 1.343 110.099 108.800 -0.074 0.000 2.402 747 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 747 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 747 G C 1.760 176.641 174.900 -0.031 0.000 1.162 747 G CA 0.498 45.550 45.100 -0.079 0.000 0.777 747 G HN 0.191 nan 8.290 nan 0.000 0.539 748 I N 0.478 121.017 120.570 -0.052 0.000 2.264 748 I HA -0.150 4.020 4.170 0.000 0.000 0.248 748 I C 2.652 178.794 176.117 0.042 0.000 1.111 748 I CA 0.651 61.910 61.300 -0.068 0.000 1.382 748 I CB -0.152 37.733 38.000 -0.192 0.000 1.060 748 I HN 0.136 nan 8.210 nan 0.000 0.418 749 L N 0.156 121.427 121.223 0.081 0.000 2.093 749 L HA -0.218 4.122 4.340 0.000 0.000 0.208 749 L C 2.058 179.040 176.870 0.186 0.000 1.085 749 L CA 1.337 56.287 54.840 0.183 0.000 0.755 749 L CB -0.695 41.449 42.059 0.141 0.000 0.904 749 L HN 0.315 nan 8.230 nan 0.000 0.435 750 D N 0.111 120.574 120.400 0.106 0.000 2.183 750 D HA -0.101 4.539 4.640 0.000 0.000 0.203 750 D C 2.168 178.558 176.300 0.150 0.000 0.969 750 D CA 1.290 55.344 54.000 0.089 0.000 0.842 750 D CB 0.191 41.008 40.800 0.027 0.000 0.957 750 D HN 0.284 nan 8.370 nan 0.000 0.484 751 A N 0.376 123.299 122.820 0.171 0.000 1.897 751 A HA -0.187 4.133 4.320 0.000 0.000 0.215 751 A C 2.142 179.898 177.584 0.287 0.000 1.181 751 A CA 0.931 53.118 52.037 0.250 0.000 0.620 751 A CB -0.850 18.256 19.000 0.177 0.000 0.821 751 A HN 0.289 nan 8.150 nan 0.000 0.443 752 Y N 0.847 121.248 120.300 0.167 0.000 2.163 752 Y HA -0.028 4.522 4.550 0.000 0.000 0.288 752 Y C 2.571 178.538 175.900 0.112 0.000 1.136 752 Y CA 1.028 59.232 58.100 0.174 0.000 1.147 752 Y CB -0.766 37.867 38.460 0.288 0.000 0.987 752 Y HN 0.288 nan 8.280 nan 0.000 0.509 753 A N 0.544 123.306 122.820 -0.097 0.000 1.908 753 A HA -0.245 4.075 4.320 0.000 0.000 0.218 753 A C 2.207 179.766 177.584 -0.042 0.000 1.181 753 A CA 1.774 53.709 52.037 -0.170 0.000 0.627 753 A CB -1.667 17.337 19.000 0.006 0.000 0.818 753 A HN 0.625 nan 8.150 nan 0.000 0.445 754 F N 1.254 121.152 119.950 -0.087 0.000 2.126 754 F HA -0.115 4.412 4.527 0.000 0.000 0.299 754 F C 2.419 178.192 175.800 -0.045 0.000 1.096 754 F CA 1.039 59.019 58.000 -0.034 0.000 1.255 754 F CB -0.865 38.144 39.000 0.014 0.000 0.997 754 F HN 0.246 nan 8.300 nan 0.000 0.479 755 A N 0.187 122.876 122.820 -0.218 0.000 1.968 755 A HA 0.147 4.467 4.320 0.000 0.000 0.217 755 A C 2.403 179.816 177.584 -0.284 0.000 1.169 755 A CA 1.316 53.131 52.037 -0.369 0.000 0.638 755 A CB -1.391 17.294 19.000 -0.525 0.000 0.812 755 A HN 0.460 nan 8.150 nan 0.000 0.446 756 A N -0.626 121.995 122.820 -0.332 0.000 2.015 756 A HA 0.123 4.443 4.320 0.000 0.000 0.219 756 A C 1.969 179.564 177.584 0.019 0.000 1.163 756 A CA 1.772 53.663 52.037 -0.244 0.000 0.646 756 A CB -0.378 18.350 19.000 -0.453 0.000 0.806 756 A HN 0.426 nan 8.150 nan 0.000 0.448 757 V N -0.665 119.267 119.914 0.030 0.000 2.922 757 V HA 0.067 4.187 4.120 0.000 0.000 0.242 757 V C 0.390 176.622 176.094 0.229 0.000 1.094 757 V CA 0.786 63.154 62.300 0.112 0.000 1.106 757 V CB -0.200 31.673 31.823 0.083 0.000 0.799 757 V HN 0.473 nan 8.190 nan 0.000 0.474 758 D N 0.424 120.914 120.400 0.149 0.000 2.392 758 D HA 0.295 4.935 4.640 0.000 0.000 0.228 758 D C -1.977 174.354 176.300 0.053 0.000 1.074 758 D CA -2.386 51.709 54.000 0.158 0.000 0.838 758 D CB 2.109 43.037 40.800 0.213 0.000 1.067 758 D HN 0.008 nan 8.370 nan 0.000 0.511 759 P HA -0.128 nan 4.420 nan 0.000 0.219 759 P C 0.685 177.902 177.300 -0.139 0.000 1.146 759 P CA 1.039 64.107 63.100 -0.053 0.000 0.808 759 P CB 0.050 31.646 31.700 -0.173 0.000 0.779 760 Y N -1.095 119.195 120.300 -0.017 0.000 2.373 760 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 760 Y C 2.645 178.502 175.900 -0.071 0.000 1.129 760 Y CA 0.925 59.008 58.100 -0.029 0.000 1.226 760 Y CB -0.244 38.223 38.460 0.012 0.000 1.000 760 Y HN -0.187 nan 8.280 nan 0.000 0.549 761 R N 0.578 121.038 120.500 -0.067 0.000 2.090 761 R HA 0.094 4.434 4.340 0.000 0.000 0.219 761 R C 2.190 178.434 176.300 -0.094 0.000 1.100 761 R CA 1.208 57.135 56.100 -0.288 0.000 0.991 761 R CB -0.840 28.804 30.300 -1.093 0.000 0.893 761 R HN 0.148 nan 8.270 nan 0.000 0.443 762 A N 0.782 123.574 122.820 -0.047 0.000 1.883 762 A HA -0.094 4.226 4.320 0.000 0.000 0.217 762 A C 2.386 180.161 177.584 0.318 0.000 1.186 762 A CA 2.012 54.098 52.037 0.082 0.000 0.624 762 A CB -1.231 17.806 19.000 0.061 0.000 0.822 762 A HN 0.470 nan 8.150 nan 0.000 0.444 763 A N -1.063 121.954 122.820 0.327 0.000 1.908 763 A HA -0.132 4.188 4.320 0.000 0.000 0.218 763 A C 2.328 180.035 177.584 0.205 0.000 1.181 763 A CA 2.489 54.669 52.037 0.238 0.000 0.627 763 A CB -1.325 17.623 19.000 -0.087 0.000 0.818 763 A HN 0.465 nan 8.150 nan 0.000 0.445 764 T N -1.404 113.237 114.554 0.145 0.000 2.737 764 T HA -0.133 4.217 4.350 0.000 0.000 0.265 764 T C 1.922 176.721 174.700 0.164 0.000 1.038 764 T CA 1.269 63.446 62.100 0.128 0.000 1.144 764 T CB -0.495 68.430 68.868 0.094 0.000 0.866 764 T HN 0.657 nan 8.240 nan 0.000 0.434 765 H N 1.790 120.905 119.070 0.074 0.000 2.319 765 H HA -0.049 4.507 4.556 0.000 0.000 0.299 765 H C 1.940 177.335 175.328 0.112 0.000 1.092 765 H CA 1.849 57.949 56.048 0.086 0.000 1.302 765 H CB -0.327 29.477 29.762 0.070 0.000 1.373 765 H HN 0.439 nan 8.280 nan 0.000 0.497 766 N N 0.168 119.055 118.700 0.311 0.000 2.244 766 N HA -0.119 4.621 4.740 0.000 0.000 0.183 766 N C 2.127 177.732 175.510 0.159 0.000 1.016 766 N CA 0.211 53.388 53.050 0.211 0.000 0.866 766 N CB 0.138 38.740 38.487 0.192 0.000 0.980 766 N HN 0.172 nan 8.380 nan 0.000 0.430 767 K N 1.602 122.125 120.400 0.205 0.000 2.032 767 K HA -0.120 4.200 4.320 0.000 0.000 0.209 767 K C 1.988 178.644 176.600 0.092 0.000 1.048 767 K CA 1.548 57.936 56.287 0.169 0.000 0.927 767 K CB -0.684 31.898 32.500 0.137 0.000 0.712 767 K HN 0.220 nan 8.250 nan 0.000 0.441 768 G N 1.544 110.379 108.800 0.058 0.000 2.442 768 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 768 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 768 G C 1.776 176.687 174.900 0.017 0.000 1.141 768 G CA 0.931 46.043 45.100 0.020 0.000 0.763 768 G HN 0.341 nan 8.290 nan 0.000 0.554 769 I N 0.530 121.112 120.570 0.020 0.000 2.226 769 I HA -0.158 4.012 4.170 0.000 0.000 0.245 769 I C 2.609 178.738 176.117 0.020 0.000 1.100 769 I CA 0.848 62.163 61.300 0.025 0.000 1.374 769 I CB -0.165 37.856 38.000 0.036 0.000 1.057 769 I HN 0.114 nan 8.210 nan 0.000 0.413 770 M N -0.034 119.587 119.600 0.035 0.000 2.394 770 M HA -0.095 4.385 4.480 0.000 0.000 0.264 770 M C 1.706 178.018 176.300 0.020 0.000 1.073 770 M CA 1.163 56.487 55.300 0.040 0.000 1.111 770 M CB -1.583 31.077 32.600 0.100 0.000 1.401 770 M HN 0.199 nan 8.290 nan 0.000 0.448 771 N N 0.678 119.388 118.700 0.018 0.000 2.289 771 N HA -0.055 4.685 4.740 0.000 0.000 0.184 771 N C 1.801 177.301 175.510 -0.017 0.000 1.016 771 N CA 1.415 54.464 53.050 -0.002 0.000 0.872 771 N CB -0.299 38.193 38.487 0.009 0.000 0.973 771 N HN 0.484 nan 8.380 nan 0.000 0.433 772 G N -0.096 108.697 108.800 -0.011 0.000 2.459 772 G HA2 0.025 3.985 3.960 0.000 0.000 0.213 772 G HA3 0.025 3.985 3.960 0.000 0.000 0.213 772 G C 1.618 176.478 174.900 -0.067 0.000 1.155 772 G CA -0.010 45.072 45.100 -0.030 0.000 0.811 772 G HN 0.207 nan 8.290 nan 0.000 0.534 773 I N 0.942 121.483 120.570 -0.049 0.000 2.235 773 I HA -0.041 4.129 4.170 0.000 0.000 0.241 773 I C 2.187 178.278 176.117 -0.043 0.000 1.085 773 I CA 0.913 62.180 61.300 -0.056 0.000 1.378 773 I CB -0.214 37.766 38.000 -0.034 0.000 1.076 773 I HN -0.019 nan 8.210 nan 0.000 0.415 774 D N 1.145 121.533 120.400 -0.021 0.000 2.133 774 D HA -0.151 4.489 4.640 0.000 0.000 0.195 774 D C -0.602 175.652 176.300 -0.076 0.000 0.997 774 D CA 1.583 55.570 54.000 -0.021 0.000 0.840 774 D CB -1.540 39.224 40.800 -0.060 0.000 0.947 774 D HN 0.261 nan 8.370 nan 0.000 0.452 775 P HA -0.083 nan 4.420 nan 0.000 0.218 775 P C 1.525 178.752 177.300 -0.122 0.000 1.149 775 P CA 0.605 63.629 63.100 -0.126 0.000 0.817 775 P CB 0.085 31.714 31.700 -0.120 0.000 0.785 776 L N -1.250 119.903 121.223 -0.116 0.000 2.179 776 L HA -0.050 4.290 4.340 0.000 0.000 0.208 776 L C 1.866 178.694 176.870 -0.071 0.000 1.096 776 L CA 1.638 56.403 54.840 -0.126 0.000 0.779 776 L CB -0.947 41.021 42.059 -0.151 0.000 0.922 776 L HN -0.165 nan 8.230 nan 0.000 0.443 777 I N -1.039 119.514 120.570 -0.028 0.000 2.202 777 I HA -0.195 3.975 4.170 0.000 0.000 0.242 777 I C 2.535 178.690 176.117 0.064 0.000 1.091 777 I CA 1.160 62.481 61.300 0.034 0.000 1.368 777 I CB -1.429 36.632 38.000 0.102 0.000 1.058 777 I HN 0.075 nan 8.210 nan 0.000 0.410 778 V N 1.578 121.525 119.914 0.055 0.000 2.343 778 V HA -0.241 3.879 4.120 0.000 0.000 0.247 778 V C 2.872 178.972 176.094 0.011 0.000 1.051 778 V CA 1.769 64.109 62.300 0.068 0.000 1.036 778 V CB -1.195 30.603 31.823 -0.043 0.000 0.654 778 V HN 0.460 nan 8.190 nan 0.000 0.451 779 A N 0.537 123.335 122.820 -0.036 0.000 1.978 779 A HA -0.217 4.103 4.320 0.000 0.000 0.220 779 A C 2.189 179.768 177.584 -0.009 0.000 1.170 779 A CA 2.342 54.358 52.037 -0.035 0.000 0.636 779 A CB -0.753 18.159 19.000 -0.146 0.000 0.810 779 A HN 0.661 nan 8.150 nan 0.000 0.448 780 T N -4.565 109.981 114.554 -0.013 0.000 3.186 780 T HA 0.438 4.788 4.350 0.000 0.000 0.257 780 T C 1.161 175.867 174.700 0.009 0.000 1.029 780 T CA 0.870 62.969 62.100 -0.002 0.000 0.916 780 T CB -0.142 68.721 68.868 -0.009 0.000 1.041 780 T HN 1.653 nan 8.240 nan 0.000 0.562 781 G N 1.753 110.557 108.800 0.007 0.000 2.203 781 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 781 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 781 G C 0.055 174.994 174.900 0.064 0.000 1.012 781 G CA -0.047 45.078 45.100 0.041 0.000 0.749 781 G HN 0.612 nan 8.290 nan 0.000 0.512 782 N N 0.242 118.983 118.700 0.067 0.000 2.434 782 N HA 0.287 5.027 4.740 0.000 0.000 0.266 782 N C -0.544 175.014 175.510 0.079 0.000 1.223 782 N CA -0.443 52.641 53.050 0.056 0.000 0.972 782 N CB 0.691 39.201 38.487 0.038 0.000 1.207 782 N HN 0.166 nan 8.380 nan 0.000 0.525 783 D N 1.080 121.485 120.400 0.008 0.000 2.344 783 D HA -0.006 4.634 4.640 0.000 0.000 0.253 783 D C 0.896 177.173 176.300 -0.038 0.000 1.255 783 D CA -0.364 53.582 54.000 -0.091 0.000 0.894 783 D CB 0.182 40.907 40.800 -0.124 0.000 1.067 783 D HN 0.540 nan 8.370 nan 0.000 0.492 784 W N 4.945 126.241 121.300 -0.006 0.000 2.584 784 W HA 0.066 4.726 4.660 0.000 0.000 0.264 784 W C 1.331 177.855 176.519 0.008 0.000 1.264 784 W CA -0.038 57.305 57.345 -0.003 0.000 1.306 784 W CB -0.206 29.252 29.460 -0.003 0.000 1.110 784 W HN 0.224 nan 8.180 nan 0.000 0.606 785 R N 1.296 121.505 120.500 -0.486 0.000 2.092 785 R HA 0.029 4.369 4.340 0.000 0.000 0.231 785 R C 2.596 178.845 176.300 -0.085 0.000 1.119 785 R CA 2.074 58.015 56.100 -0.266 0.000 0.970 785 R CB -1.192 28.881 30.300 -0.380 0.000 0.864 785 R HN 0.307 nan 8.270 nan 0.000 0.440 786 A N 0.190 122.952 122.820 -0.097 0.000 1.877 786 A HA -0.113 4.207 4.320 0.000 0.000 0.216 786 A C 2.239 179.827 177.584 0.008 0.000 1.186 786 A CA 1.652 53.664 52.037 -0.042 0.000 0.620 786 A CB -0.654 18.315 19.000 -0.052 0.000 0.822 786 A HN 0.111 nan 8.150 nan 0.000 0.443 787 V N 0.194 120.127 119.914 0.032 0.000 2.427 787 V HA -0.194 3.926 4.120 0.000 0.000 0.248 787 V C 2.521 178.666 176.094 0.085 0.000 1.051 787 V CA 1.974 64.304 62.300 0.049 0.000 1.048 787 V CB -0.729 31.132 31.823 0.064 0.000 0.666 787 V HN 0.507 nan 8.190 nan 0.000 0.456 788 E N 0.515 120.801 120.200 0.144 0.000 2.047 788 E HA -0.174 4.176 4.350 0.000 0.000 0.191 788 E C 2.416 179.171 176.600 0.258 0.000 0.987 788 E CA 1.534 58.075 56.400 0.234 0.000 0.799 788 E CB -0.422 29.439 29.700 0.269 0.000 0.752 788 E HN 0.556 nan 8.360 nan 0.000 0.449 789 A N 1.109 124.019 122.820 0.151 0.000 1.877 789 A HA -0.100 4.220 4.320 0.000 0.000 0.216 789 A C 2.488 180.150 177.584 0.131 0.000 1.186 789 A CA 2.015 54.129 52.037 0.127 0.000 0.620 789 A CB -1.090 17.944 19.000 0.056 0.000 0.822 789 A HN 0.344 nan 8.150 nan 0.000 0.443 790 G N -0.721 108.132 108.800 0.088 0.000 2.408 790 G HA2 0.047 4.007 3.960 0.000 0.000 0.217 790 G HA3 0.047 4.007 3.960 0.000 0.000 0.217 790 G C 1.704 176.656 174.900 0.085 0.000 1.150 790 G CA 1.408 46.551 45.100 0.071 0.000 0.776 790 G HN 0.772 nan 8.290 nan 0.000 0.542 791 A N 0.675 123.533 122.820 0.062 0.000 1.855 791 A HA -0.032 4.288 4.320 0.000 0.000 0.215 791 A C 2.129 179.721 177.584 0.013 0.000 1.191 791 A CA 1.911 53.947 52.037 -0.001 0.000 0.613 791 A CB -0.697 18.249 19.000 -0.090 0.000 0.829 791 A HN 0.470 nan 8.150 nan 0.000 0.442 792 H N -0.663 118.498 119.070 0.151 0.000 2.395 792 H HA 0.192 4.748 4.556 0.000 0.000 0.299 792 H C 2.404 177.848 175.328 0.193 0.000 1.070 792 H CA 1.255 57.429 56.048 0.211 0.000 1.356 792 H CB -0.082 29.816 29.762 0.227 0.000 1.401 792 H HN 0.516 nan 8.280 nan 0.000 0.524 793 A N 0.277 123.251 122.820 0.257 0.000 1.902 793 A HA -0.240 4.080 4.320 0.000 0.000 0.217 793 A C 2.033 179.713 177.584 0.161 0.000 1.181 793 A CA 1.526 53.672 52.037 0.182 0.000 0.623 793 A CB -0.930 18.155 19.000 0.142 0.000 0.818 793 A HN 0.549 nan 8.150 nan 0.000 0.443 794 Y N 0.559 120.879 120.300 0.033 0.000 2.293 794 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 794 Y C 2.529 178.401 175.900 -0.047 0.000 1.137 794 Y CA 0.813 58.912 58.100 -0.002 0.000 1.202 794 Y CB -0.343 38.111 38.460 -0.011 0.000 0.990 794 Y HN 0.307 nan 8.280 nan 0.000 0.537 795 A N -0.913 121.887 122.820 -0.034 0.000 2.067 795 A HA -0.156 4.164 4.320 0.000 0.000 0.219 795 A C 1.747 179.124 177.584 -0.345 0.000 1.158 795 A CA 1.254 53.132 52.037 -0.265 0.000 0.661 795 A CB -1.375 17.362 19.000 -0.438 0.000 0.801 795 A HN 0.680 nan 8.150 nan 0.000 0.452 796 C N -1.000 118.205 119.300 -0.160 0.000 2.638 796 C HA 0.531 4.991 4.460 0.000 0.000 0.282 796 C C 1.764 176.716 174.990 -0.063 0.000 1.473 796 C CA -0.211 58.758 59.018 -0.083 0.000 1.781 796 C CB -1.480 26.323 27.740 0.105 0.000 2.780 796 C HN 0.665 nan 8.230 nan 0.000 0.531 797 R N 1.388 121.800 120.500 -0.146 0.000 2.189 797 R HA -0.028 4.312 4.340 0.000 0.000 0.218 797 R C 1.440 177.686 176.300 -0.090 0.000 1.074 797 R CA 1.726 57.747 56.100 -0.131 0.000 0.991 797 R CB -0.677 29.467 30.300 -0.261 0.000 0.883 797 R HN 0.576 nan 8.270 nan 0.000 0.457 798 S N 0.050 115.697 115.700 -0.088 0.000 2.840 798 S HA 0.204 4.674 4.470 0.000 0.000 0.235 798 S C 1.300 175.912 174.600 0.020 0.000 0.968 798 S CA -0.026 58.154 58.200 -0.033 0.000 1.026 798 S CB -0.011 63.179 63.200 -0.017 0.000 0.788 798 S HN 0.653 nan 8.310 nan 0.000 0.487 799 G N 1.054 109.866 108.800 0.019 0.000 2.205 799 G HA2 -0.322 3.638 3.960 0.000 0.000 0.269 799 G HA3 -0.322 3.638 3.960 0.000 0.000 0.269 799 G C 0.015 174.979 174.900 0.107 0.000 0.977 799 G CA 0.868 45.998 45.100 0.049 0.000 0.652 799 G HN 0.901 nan 8.290 nan 0.000 0.539 800 H N -1.555 117.509 119.070 -0.010 0.000 2.840 800 H HA 0.380 4.936 4.556 0.000 0.000 0.340 800 H C -0.925 174.403 175.328 -0.001 0.000 1.004 800 H CA -0.970 55.081 56.048 0.005 0.000 1.288 800 H CB 0.991 30.744 29.762 -0.015 0.000 1.607 800 H HN 0.130 nan 8.280 nan 0.000 0.522 801 Y N 5.298 125.319 120.300 -0.465 0.000 2.697 801 Y HA 0.272 4.822 4.550 0.000 0.000 0.349 801 Y C 0.119 175.688 175.900 -0.553 0.000 1.120 801 Y CA 1.129 58.999 58.100 -0.383 0.000 1.468 801 Y CB -0.064 38.234 38.460 -0.270 0.000 1.182 801 Y HN 0.737 nan 8.280 nan 0.000 0.525 802 G N 2.792 111.151 108.800 -0.735 0.000 3.251 802 G HA2 0.341 4.301 3.960 0.000 0.000 0.248 802 G HA3 0.341 4.301 3.960 0.000 0.000 0.248 802 G C -1.167 173.468 174.900 -0.442 0.000 1.320 802 G CA -0.927 43.894 45.100 -0.465 0.000 0.982 802 G HN 0.531 nan 8.290 nan 0.000 0.575 803 S N -0.962 114.600 115.700 -0.230 0.000 2.523 803 S HA 0.227 4.697 4.470 0.000 0.000 0.275 803 S C 1.429 176.026 174.600 -0.006 0.000 1.281 803 S CA -0.649 57.482 58.200 -0.115 0.000 1.050 803 S CB 0.514 63.648 63.200 -0.109 0.000 0.937 803 S HN 0.383 nan 8.310 nan 0.000 0.492 804 L N 3.653 124.904 121.223 0.046 0.000 2.240 804 L HA 0.062 4.402 4.340 0.000 0.000 0.211 804 L C 1.484 178.407 176.870 0.087 0.000 1.106 804 L CA 0.658 55.537 54.840 0.065 0.000 0.793 804 L CB -0.546 41.547 42.059 0.056 0.000 0.927 804 L HN 0.743 nan 8.230 nan 0.000 0.446 805 T N -2.714 111.931 114.554 0.152 0.000 2.912 805 T HA 0.511 4.861 4.350 0.000 0.000 0.280 805 T C 0.043 174.696 174.700 -0.079 0.000 0.989 805 T CA -0.497 61.619 62.100 0.027 0.000 0.995 805 T CB 1.814 70.752 68.868 0.117 0.000 1.077 805 T HN 0.136 nan 8.240 nan 0.000 0.531 806 T N -1.840 112.413 114.554 -0.501 0.000 2.909 806 T HA 0.649 4.999 4.350 0.000 0.000 0.299 806 T C -1.903 172.068 174.700 -1.216 0.000 1.073 806 T CA -0.949 60.656 62.100 -0.824 0.000 0.999 806 T CB 1.148 69.775 68.868 -0.402 0.000 1.098 806 T HN 0.809 nan 8.240 nan 0.000 0.477 807 W N 0.695 121.391 121.300 -1.007 0.000 2.957 807 W HA 0.651 5.311 4.660 0.000 0.000 0.336 807 W C -0.299 176.068 176.519 -0.252 0.000 1.087 807 W CA -0.479 56.593 57.345 -0.455 0.000 1.235 807 W CB 2.043 31.321 29.460 -0.303 0.000 1.399 807 W HN 0.852 nan 8.180 nan 0.000 0.480 808 E N 1.176 121.435 120.200 0.097 0.000 2.446 808 E HA 0.394 4.744 4.350 0.000 0.000 0.276 808 E C -1.493 175.177 176.600 0.117 0.000 0.969 808 E CA -1.490 54.967 56.400 0.096 0.000 0.800 808 E CB 2.719 32.437 29.700 0.031 0.000 1.341 808 E HN 0.192 nan 8.360 nan 0.000 0.460 809 K N 2.105 122.562 120.400 0.095 0.000 2.265 809 K HA 0.139 4.459 4.320 0.000 0.000 0.267 809 K C -0.804 175.829 176.600 0.055 0.000 0.994 809 K CA -0.595 55.743 56.287 0.085 0.000 0.860 809 K CB 0.636 33.180 32.500 0.074 0.000 1.099 809 K HN 0.498 nan 8.250 nan 0.000 0.448 810 D N 2.686 123.115 120.400 0.049 0.000 2.447 810 D HA 0.002 4.642 4.640 0.000 0.000 0.265 810 D C 0.447 176.734 176.300 -0.021 0.000 1.250 810 D CA -0.212 53.794 54.000 0.010 0.000 1.046 810 D CB 0.438 41.240 40.800 0.003 0.000 1.095 810 D HN 0.418 nan 8.370 nan 0.000 0.555 811 N N -0.668 118.008 118.700 -0.041 0.000 2.443 811 N HA -0.123 4.617 4.740 0.000 0.000 0.184 811 N C 0.487 175.941 175.510 -0.093 0.000 1.037 811 N CA 0.682 53.700 53.050 -0.052 0.000 0.896 811 N CB -0.490 37.969 38.487 -0.047 0.000 0.959 811 N HN 0.441 nan 8.380 nan 0.000 0.442 812 N N -0.904 117.693 118.700 -0.172 0.000 2.336 812 N HA 0.171 4.911 4.740 0.000 0.000 0.189 812 N C 1.006 176.380 175.510 -0.228 0.000 1.113 812 N CA 0.587 53.452 53.050 -0.308 0.000 0.858 812 N CB 0.584 38.647 38.487 -0.707 0.000 0.970 812 N HN 0.197 nan 8.380 nan 0.000 0.471 813 G N -0.050 108.703 108.800 -0.078 0.000 2.176 813 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 813 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 813 G C -0.247 174.746 174.900 0.155 0.000 0.979 813 G CA -0.147 44.975 45.100 0.036 0.000 0.641 813 G HN 0.519 nan 8.290 nan 0.000 0.530 814 H N -0.717 118.361 119.070 0.013 0.000 2.629 814 H HA 0.420 4.976 4.556 0.000 0.000 0.357 814 H C 0.259 175.609 175.328 0.037 0.000 1.121 814 H CA -0.671 55.386 56.048 0.015 0.000 1.406 814 H CB 1.544 31.308 29.762 0.004 0.000 1.456 814 H HN 0.193 nan 8.280 nan 0.000 0.579 815 L N 4.279 125.598 121.223 0.160 0.000 2.313 815 L HA 0.183 4.523 4.340 0.000 0.000 0.282 815 L C -0.614 176.377 176.870 0.202 0.000 1.092 815 L CA -0.289 54.653 54.840 0.170 0.000 0.831 815 L CB 0.387 42.520 42.059 0.123 0.000 1.159 815 L HN 0.432 nan 8.230 nan 0.000 0.442 816 V N 2.699 122.732 119.914 0.198 0.000 2.531 816 V HA 1.014 5.134 4.120 0.000 0.000 0.301 816 V C 0.055 176.089 176.094 -0.101 0.000 1.034 816 V CA -0.092 62.252 62.300 0.073 0.000 0.865 816 V CB 0.981 32.809 31.823 0.009 0.000 0.995 816 V HN 0.893 nan 8.190 nan 0.000 0.424 817 G N 2.354 110.888 108.800 -0.444 0.000 2.481 817 G HA2 0.811 4.771 3.960 0.000 0.000 0.315 817 G HA3 0.811 4.771 3.960 0.000 0.000 0.315 817 G C -0.431 173.999 174.900 -0.783 0.000 1.231 817 G CA -0.164 44.108 45.100 -1.380 0.000 0.968 817 G HN 1.364 nan 8.290 nan 0.000 0.482 818 T N -1.692 112.405 114.554 -0.761 0.000 2.906 818 T HA 0.683 5.033 4.350 0.000 0.000 0.295 818 T C -1.391 173.132 174.700 -0.294 0.000 1.061 818 T CA -0.829 61.042 62.100 -0.381 0.000 1.000 818 T CB 1.991 70.706 68.868 -0.255 0.000 1.103 818 T HN 0.920 nan 8.240 nan 0.000 0.486 819 L N 1.495 122.630 121.223 -0.148 0.000 2.504 819 L HA 0.625 4.965 4.340 0.000 0.000 0.265 819 L C -0.871 175.971 176.870 -0.047 0.000 0.975 819 L CA -0.385 54.410 54.840 -0.075 0.000 0.864 819 L CB 1.474 43.507 42.059 -0.042 0.000 1.212 819 L HN 1.009 nan 8.230 nan 0.000 0.416 820 E N 6.477 126.666 120.200 -0.019 0.000 2.199 820 E HA 0.806 5.156 4.350 0.000 0.000 0.265 820 E C -1.206 175.382 176.600 -0.019 0.000 0.882 820 E CA -0.588 55.804 56.400 -0.015 0.000 0.759 820 E CB 1.344 31.057 29.700 0.021 0.000 1.148 820 E HN 0.727 nan 8.360 nan 0.000 0.412 821 M N 2.023 121.529 119.600 -0.157 0.000 2.790 821 M HA 0.552 5.032 4.480 0.000 0.000 0.272 821 M C -2.982 173.076 176.300 -0.404 0.000 1.168 821 M CA -2.001 53.086 55.300 -0.355 0.000 0.829 821 M CB 2.271 34.775 32.600 -0.159 0.000 1.675 821 M HN 0.083 nan 8.290 nan 0.000 0.505 822 P HA 0.303 nan 4.420 nan 0.000 0.275 822 P C -1.229 175.967 177.300 -0.172 0.000 1.227 822 P CA -0.028 62.887 63.100 -0.308 0.000 0.781 822 P CB 0.921 32.454 31.700 -0.278 0.000 0.906 823 M N 4.803 124.327 119.600 -0.126 0.000 2.400 823 M HA 0.328 4.808 4.480 0.000 0.000 0.241 823 M C -2.729 173.531 176.300 -0.067 0.000 1.158 823 M CA -2.555 52.694 55.300 -0.086 0.000 0.613 823 M CB 1.262 33.811 32.600 -0.086 0.000 1.615 823 M HN 0.019 nan 8.290 nan 0.000 0.371 824 P HA 0.294 nan 4.420 nan 0.000 0.284 824 P C -0.996 176.284 177.300 -0.034 0.000 1.343 824 P CA -0.041 63.031 63.100 -0.046 0.000 0.826 824 P CB 1.177 32.852 31.700 -0.041 0.000 0.956 825 V N 3.134 123.027 119.914 -0.034 0.000 3.159 825 V HA 0.933 5.053 4.120 0.000 0.000 0.308 825 V C -0.770 175.310 176.094 -0.023 0.000 1.190 825 V CA -0.649 61.636 62.300 -0.025 0.000 1.037 825 V CB 2.426 34.233 31.823 -0.027 0.000 1.060 825 V HN 0.652 nan 8.190 nan 0.000 0.437 826 G N 2.010 110.800 108.800 -0.016 0.000 2.574 826 G HA2 0.575 4.535 3.960 0.000 0.000 0.299 826 G HA3 0.575 4.535 3.960 0.000 0.000 0.299 826 G C -0.350 174.545 174.900 -0.008 0.000 1.298 826 G CA -0.530 44.562 45.100 -0.013 0.000 0.952 826 G HN 0.836 nan 8.290 nan 0.000 0.477 827 L N 0.145 121.363 121.223 -0.008 0.000 2.556 827 L HA 0.210 4.550 4.340 0.000 0.000 0.226 827 L C 0.838 177.710 176.870 0.003 0.000 1.089 827 L CA 0.230 55.068 54.840 -0.003 0.000 0.864 827 L CB 0.290 42.345 42.059 -0.006 0.000 1.067 827 L HN 0.445 nan 8.230 nan 0.000 0.477 828 V N -3.440 116.475 119.914 0.002 0.000 3.182 828 V HA 0.963 5.083 4.120 0.000 0.000 0.311 828 V C 0.086 176.183 176.094 0.005 0.000 1.221 828 V CA -0.479 61.824 62.300 0.005 0.000 1.060 828 V CB 0.857 32.681 31.823 0.002 0.000 1.164 828 V HN 0.185 nan 8.190 nan 0.000 0.466 829 G N -1.144 107.660 108.800 0.006 0.000 3.019 829 G HA2 0.425 4.385 3.960 0.000 0.000 0.686 829 G HA3 0.425 4.385 3.960 0.000 0.000 0.686 829 G C 0.688 175.596 174.900 0.012 0.000 1.056 829 G CA -0.010 45.093 45.100 0.005 0.000 0.774 829 G HN 2.779 nan 8.290 nan 0.000 0.583 830 G N 1.713 110.520 108.800 0.011 0.000 2.698 830 G HA2 0.041 4.001 3.960 0.000 0.000 0.337 830 G HA3 0.041 4.001 3.960 0.000 0.000 0.337 830 G C 1.846 176.769 174.900 0.038 0.000 1.286 830 G CA 2.776 47.886 45.100 0.018 0.000 1.000 830 G HN 2.567 nan 8.290 nan 0.000 0.547 831 A N -1.580 121.272 122.820 0.054 0.000 2.167 831 A HA 0.340 4.660 4.320 0.000 0.000 0.214 831 A C 2.398 180.044 177.584 0.104 0.000 1.151 831 A CA 2.331 54.428 52.037 0.100 0.000 0.735 831 A CB -0.484 18.590 19.000 0.123 0.000 0.802 831 A HN 0.897 nan 8.150 nan 0.000 0.467 832 T N -0.434 114.158 114.554 0.063 0.000 2.915 832 T HA -0.058 4.292 4.350 0.000 0.000 0.269 832 T C 1.976 176.710 174.700 0.057 0.000 1.071 832 T CA 1.313 63.444 62.100 0.052 0.000 1.132 832 T CB 0.012 68.898 68.868 0.030 0.000 0.878 832 T HN 0.271 nan 8.240 nan 0.000 0.479 833 K N 0.774 121.206 120.400 0.053 0.000 2.190 833 K HA 0.074 4.394 4.320 0.000 0.000 0.202 833 K C 2.682 179.316 176.600 0.056 0.000 1.045 833 K CA 1.174 57.489 56.287 0.046 0.000 0.976 833 K CB -0.499 32.019 32.500 0.029 0.000 0.849 833 K HN 0.471 nan 8.250 nan 0.000 0.468 834 T N -1.093 113.497 114.554 0.060 0.000 3.035 834 T HA -0.067 4.283 4.350 0.000 0.000 0.268 834 T C 0.922 175.661 174.700 0.064 0.000 1.109 834 T CA 0.566 62.695 62.100 0.048 0.000 1.119 834 T CB -0.233 68.654 68.868 0.032 0.000 0.900 834 T HN -0.006 nan 8.240 nan 0.000 0.503 835 H N 2.419 121.504 119.070 0.024 0.000 2.594 835 H HA 0.315 4.871 4.556 0.000 0.000 0.304 835 H C -2.106 173.234 175.328 0.020 0.000 1.068 835 H CA -2.621 53.444 56.048 0.028 0.000 1.308 835 H CB 1.973 31.762 29.762 0.045 0.000 1.409 835 H HN -0.018 nan 8.280 nan 0.000 0.460 836 P HA -0.149 nan 4.420 nan 0.000 0.217 836 P C 1.653 179.061 177.300 0.180 0.000 1.148 836 P CA 1.026 64.210 63.100 0.139 0.000 0.828 836 P CB 0.408 32.135 31.700 0.044 0.000 0.783 837 L N -1.763 119.673 121.223 0.355 0.000 2.240 837 L HA -0.025 4.315 4.340 0.000 0.000 0.211 837 L C 2.379 179.269 176.870 0.033 0.000 1.106 837 L CA 1.093 55.983 54.840 0.084 0.000 0.793 837 L CB -0.985 41.065 42.059 -0.015 0.000 0.927 837 L HN -0.031 nan 8.230 nan 0.000 0.446 838 A N -0.463 122.360 122.820 0.006 0.000 1.873 838 A HA -0.193 4.127 4.320 0.000 0.000 0.215 838 A C 2.233 179.847 177.584 0.050 0.000 1.186 838 A CA 1.091 53.130 52.037 0.003 0.000 0.616 838 A CB -0.333 18.675 19.000 0.015 0.000 0.823 838 A HN 0.324 nan 8.150 nan 0.000 0.442 839 Q N -0.904 118.937 119.800 0.069 0.000 2.124 839 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 839 Q C 2.081 178.107 176.000 0.043 0.000 0.977 839 Q CA 1.478 57.310 55.803 0.050 0.000 0.850 839 Q CB -0.520 28.247 28.738 0.049 0.000 0.901 839 Q HN 0.601 nan 8.270 nan 0.000 0.429 840 L N 0.448 121.700 121.223 0.049 0.000 2.109 840 L HA -0.061 4.279 4.340 0.000 0.000 0.207 840 L C 2.145 179.063 176.870 0.081 0.000 1.086 840 L CA 1.566 56.433 54.840 0.044 0.000 0.760 840 L CB -0.606 41.461 42.059 0.014 0.000 0.910 840 L HN -0.028 nan 8.230 nan 0.000 0.437 841 S N -0.272 115.500 115.700 0.119 0.000 2.370 841 S HA -0.156 4.314 4.470 0.000 0.000 0.226 841 S C 1.918 176.551 174.600 0.054 0.000 1.033 841 S CA 1.735 60.016 58.200 0.135 0.000 1.011 841 S CB -0.470 62.802 63.200 0.120 0.000 0.852 841 S HN 0.473 nan 8.310 nan 0.000 0.457 842 L N 0.590 121.835 121.223 0.036 0.000 2.131 842 L HA -0.063 4.277 4.340 0.000 0.000 0.210 842 L C 2.685 179.564 176.870 0.014 0.000 1.092 842 L CA 1.076 55.925 54.840 0.014 0.000 0.759 842 L CB -0.381 41.685 42.059 0.012 0.000 0.903 842 L HN 0.233 nan 8.230 nan 0.000 0.435 843 R N 0.465 120.979 120.500 0.023 0.000 2.092 843 R HA -0.087 4.253 4.340 0.000 0.000 0.231 843 R C 2.272 178.584 176.300 0.020 0.000 1.119 843 R CA 1.139 57.249 56.100 0.017 0.000 0.970 843 R CB -0.062 30.247 30.300 0.015 0.000 0.864 843 R HN 0.281 nan 8.270 nan 0.000 0.440 844 I N 0.408 121.000 120.570 0.036 0.000 2.394 844 I HA -0.256 3.914 4.170 0.000 0.000 0.251 844 I C 1.804 177.928 176.117 0.010 0.000 1.136 844 I CA 1.001 62.323 61.300 0.036 0.000 1.425 844 I CB -0.024 38.019 38.000 0.073 0.000 1.079 844 I HN 0.214 nan 8.210 nan 0.000 0.425 845 L N 0.174 121.396 121.223 -0.002 0.000 2.109 845 L HA 0.025 4.365 4.340 0.000 0.000 0.207 845 L C 1.769 178.629 176.870 -0.015 0.000 1.086 845 L CA 1.083 55.909 54.840 -0.023 0.000 0.760 845 L CB -0.611 41.425 42.059 -0.038 0.000 0.910 845 L HN 0.469 nan 8.230 nan 0.000 0.437 846 G N 0.185 108.981 108.800 -0.007 0.000 2.143 846 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 846 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 846 G C 0.367 175.263 174.900 -0.008 0.000 0.981 846 G CA 0.154 45.251 45.100 -0.005 0.000 0.665 846 G HN 0.266 nan 8.290 nan 0.000 0.528 847 V N -2.062 117.845 119.914 -0.013 0.000 2.585 847 V HA 0.620 4.740 4.120 0.000 0.000 0.296 847 V C 1.197 177.285 176.094 -0.011 0.000 1.035 847 V CA 0.071 62.362 62.300 -0.016 0.000 1.084 847 V CB 1.416 33.224 31.823 -0.024 0.000 0.953 847 V HN 0.076 nan 8.190 nan 0.000 0.483 848 K N 2.368 122.762 120.400 -0.011 0.000 2.354 848 K HA 0.209 4.529 4.320 0.000 0.000 0.194 848 K C 0.742 177.336 176.600 -0.010 0.000 1.038 848 K CA 0.898 57.180 56.287 -0.008 0.000 1.052 848 K CB 0.631 33.128 32.500 -0.006 0.000 0.861 848 K HN 1.028 nan 8.250 nan 0.000 0.535 849 T N -4.166 110.379 114.554 -0.014 0.000 2.883 849 T HA 0.606 4.956 4.350 0.000 0.000 0.301 849 T C 0.976 175.664 174.700 -0.021 0.000 1.158 849 T CA -0.344 61.747 62.100 -0.016 0.000 1.007 849 T CB 2.054 70.912 68.868 -0.017 0.000 1.186 849 T HN -0.111 nan 8.240 nan 0.000 0.499 850 A N 0.611 123.418 122.820 -0.022 0.000 1.933 850 A HA -0.057 4.263 4.320 0.000 0.000 0.218 850 A C 2.211 179.775 177.584 -0.033 0.000 1.175 850 A CA 1.167 53.188 52.037 -0.026 0.000 0.628 850 A CB -0.842 18.142 19.000 -0.026 0.000 0.814 850 A HN 0.752 nan 8.150 nan 0.000 0.444 851 Q N -0.545 119.236 119.800 -0.033 0.000 2.224 851 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 851 Q C 2.312 178.290 176.000 -0.038 0.000 0.970 851 Q CA 1.338 57.119 55.803 -0.037 0.000 0.865 851 Q CB -0.666 28.052 28.738 -0.034 0.000 0.922 851 Q HN 0.678 nan 8.270 nan 0.000 0.445 852 A N 0.662 123.462 122.820 -0.032 0.000 1.930 852 A HA -0.132 4.188 4.320 0.000 0.000 0.217 852 A C 2.073 179.630 177.584 -0.045 0.000 1.175 852 A CA 1.110 53.128 52.037 -0.032 0.000 0.627 852 A CB -0.479 18.506 19.000 -0.024 0.000 0.815 852 A HN 0.336 nan 8.150 nan 0.000 0.443 853 L N -0.284 120.911 121.223 -0.047 0.000 2.093 853 L HA 0.040 4.380 4.340 0.000 0.000 0.208 853 L C 2.557 179.384 176.870 -0.071 0.000 1.085 853 L CA 2.034 56.838 54.840 -0.059 0.000 0.755 853 L CB -0.825 41.205 42.059 -0.048 0.000 0.904 853 L HN 0.311 nan 8.230 nan 0.000 0.435 854 A N -0.654 122.129 122.820 -0.062 0.000 1.902 854 A HA -0.220 4.100 4.320 0.000 0.000 0.217 854 A C 2.176 179.714 177.584 -0.077 0.000 1.181 854 A CA 1.805 53.801 52.037 -0.068 0.000 0.623 854 A CB -0.619 18.344 19.000 -0.062 0.000 0.818 854 A HN 0.605 nan 8.150 nan 0.000 0.443 855 E N -0.405 119.754 120.200 -0.068 0.000 2.110 855 E HA -0.130 4.220 4.350 0.000 0.000 0.193 855 E C 1.829 178.372 176.600 -0.094 0.000 0.988 855 E CA 1.120 57.481 56.400 -0.065 0.000 0.804 855 E CB -0.256 29.420 29.700 -0.041 0.000 0.745 855 E HN 0.709 nan 8.360 nan 0.000 0.458 856 I N 0.947 121.450 120.570 -0.112 0.000 2.315 856 I HA -0.235 3.935 4.170 0.000 0.000 0.248 856 I C 2.521 178.502 176.117 -0.226 0.000 1.117 856 I CA 0.688 61.883 61.300 -0.175 0.000 1.404 856 I CB -0.280 37.617 38.000 -0.173 0.000 1.071 856 I HN 0.085 nan 8.210 nan 0.000 0.419 857 A N 0.945 123.664 122.820 -0.168 0.000 1.883 857 A HA -0.195 4.125 4.320 0.000 0.000 0.217 857 A C 2.399 179.892 177.584 -0.151 0.000 1.186 857 A CA 2.317 54.259 52.037 -0.159 0.000 0.624 857 A CB -1.104 17.831 19.000 -0.107 0.000 0.822 857 A HN 0.358 nan 8.150 nan 0.000 0.444 858 V N -2.513 117.326 119.914 -0.124 0.000 2.626 858 V HA 0.028 4.148 4.120 0.000 0.000 0.252 858 V C 2.510 178.530 176.094 -0.123 0.000 1.067 858 V CA 1.613 63.854 62.300 -0.099 0.000 1.081 858 V CB -1.472 30.306 31.823 -0.074 0.000 0.686 858 V HN 0.511 nan 8.190 nan 0.000 0.468 859 A N 0.635 123.334 122.820 -0.202 0.000 1.930 859 A HA -0.048 4.272 4.320 0.000 0.000 0.217 859 A C 2.338 179.667 177.584 -0.426 0.000 1.175 859 A CA 2.065 53.867 52.037 -0.393 0.000 0.627 859 A CB -0.755 17.928 19.000 -0.527 0.000 0.815 859 A HN 0.451 nan 8.150 nan 0.000 0.443 860 V N -0.208 119.495 119.914 -0.352 0.000 2.453 860 V HA -0.114 4.006 4.120 0.000 0.000 0.247 860 V C 2.764 178.817 176.094 -0.068 0.000 1.048 860 V CA 1.740 63.880 62.300 -0.268 0.000 1.049 860 V CB -1.346 30.207 31.823 -0.451 0.000 0.672 860 V HN 0.589 nan 8.190 nan 0.000 0.457 861 G N 0.008 108.761 108.800 -0.077 0.000 2.408 861 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 861 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 861 G C 1.563 176.497 174.900 0.057 0.000 1.150 861 G CA 1.022 46.115 45.100 -0.011 0.000 0.776 861 G HN 0.440 nan 8.290 nan 0.000 0.542 862 L N 1.351 122.615 121.223 0.069 0.000 2.056 862 L HA 0.250 4.590 4.340 0.000 0.000 0.207 862 L C 2.962 180.018 176.870 0.310 0.000 1.078 862 L CA 2.091 57.039 54.840 0.180 0.000 0.749 862 L CB -0.792 41.365 42.059 0.164 0.000 0.901 862 L HN 0.203 nan 8.230 nan 0.000 0.433 863 A N -0.964 122.032 122.820 0.292 0.000 1.902 863 A HA -0.254 4.066 4.320 0.000 0.000 0.217 863 A C 2.274 179.991 177.584 0.221 0.000 1.181 863 A CA 1.660 53.907 52.037 0.350 0.000 0.623 863 A CB -0.696 18.548 19.000 0.407 0.000 0.818 863 A HN 0.572 nan 8.150 nan 0.000 0.443 864 Q N 0.444 120.345 119.800 0.168 0.000 2.084 864 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 864 Q C 1.893 177.938 176.000 0.076 0.000 0.978 864 Q CA 2.227 58.095 55.803 0.109 0.000 0.844 864 Q CB -0.494 28.286 28.738 0.070 0.000 0.898 864 Q HN 0.707 nan 8.270 nan 0.000 0.426 865 N N -0.667 118.089 118.700 0.093 0.000 2.120 865 N HA -0.163 4.577 4.740 0.000 0.000 0.188 865 N C 1.495 177.012 175.510 0.011 0.000 1.024 865 N CA 1.281 54.354 53.050 0.037 0.000 0.852 865 N CB -0.431 38.132 38.487 0.127 0.000 1.003 865 N HN 0.329 nan 8.380 nan 0.000 0.424 866 L N 0.434 121.721 121.223 0.106 0.000 1.990 866 L HA 0.014 4.354 4.340 0.000 0.000 0.213 866 L C 2.157 178.959 176.870 -0.113 0.000 1.072 866 L CA 2.408 57.187 54.840 -0.101 0.000 0.755 866 L CB -1.410 40.688 42.059 0.065 0.000 0.889 866 L HN 0.278 nan 8.230 nan 0.000 0.432 867 G N -1.131 107.662 108.800 -0.011 0.000 2.446 867 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 867 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 867 G C 1.615 176.516 174.900 0.002 0.000 1.168 867 G CA 1.215 46.324 45.100 0.013 0.000 0.771 867 G HN 0.723 nan 8.290 nan 0.000 0.551 868 A N 0.627 123.442 122.820 -0.009 0.000 1.883 868 A HA -0.044 4.276 4.320 0.000 0.000 0.217 868 A C 2.503 180.070 177.584 -0.028 0.000 1.186 868 A CA 2.064 54.094 52.037 -0.011 0.000 0.624 868 A CB -0.377 18.608 19.000 -0.026 0.000 0.822 868 A HN 0.409 nan 8.150 nan 0.000 0.444 869 M N -1.596 117.953 119.600 -0.085 0.000 2.200 869 M HA -0.082 4.398 4.480 0.000 0.000 0.265 869 M C 2.397 178.644 176.300 -0.088 0.000 1.066 869 M CA 1.572 56.814 55.300 -0.097 0.000 1.127 869 M CB -0.332 32.141 32.600 -0.212 0.000 1.379 869 M HN 0.479 nan 8.290 nan 0.000 0.420 870 R N 0.908 121.344 120.500 -0.106 0.000 2.081 870 R HA -0.140 4.200 4.340 0.000 0.000 0.235 870 R C 2.128 178.435 176.300 0.012 0.000 1.131 870 R CA 1.694 57.758 56.100 -0.061 0.000 0.960 870 R CB -0.238 30.029 30.300 -0.055 0.000 0.856 870 R HN 0.348 nan 8.270 nan 0.000 0.436 871 A N 1.385 124.221 122.820 0.027 0.000 1.845 871 A HA -0.145 4.176 4.320 0.000 0.000 0.215 871 A C 2.273 179.891 177.584 0.057 0.000 1.195 871 A CA 1.386 53.455 52.037 0.053 0.000 0.616 871 A CB -0.716 18.313 19.000 0.050 0.000 0.832 871 A HN 0.343 nan 8.150 nan 0.000 0.443 872 L N -0.763 120.487 121.223 0.046 0.000 2.079 872 L HA -0.200 4.140 4.340 0.000 0.000 0.210 872 L C 3.001 179.905 176.870 0.057 0.000 1.081 872 L CA 1.076 55.951 54.840 0.058 0.000 0.752 872 L CB -0.551 41.547 42.059 0.065 0.000 0.896 872 L HN 0.454 nan 8.230 nan 0.000 0.433 873 A N -0.046 122.792 122.820 0.029 0.000 1.968 873 A HA -0.140 4.180 4.320 0.000 0.000 0.217 873 A C 2.318 179.919 177.584 0.029 0.000 1.169 873 A CA 1.850 53.883 52.037 -0.008 0.000 0.638 873 A CB -0.678 18.291 19.000 -0.051 0.000 0.812 873 A HN 0.506 nan 8.150 nan 0.000 0.446 874 T N -2.681 111.949 114.554 0.128 0.000 3.081 874 T HA 0.179 4.529 4.350 0.000 0.000 0.250 874 T C 0.553 175.464 174.700 0.352 0.000 1.100 874 T CA 0.394 62.681 62.100 0.311 0.000 1.038 874 T CB -0.067 68.932 68.868 0.217 0.000 0.962 874 T HN 0.313 nan 8.240 nan 0.000 0.516 875 E N 1.604 121.936 120.200 0.220 0.000 2.338 875 E HA 0.524 4.874 4.350 0.000 0.000 0.272 875 E C 0.490 177.212 176.600 0.204 0.000 1.029 875 E CA -0.035 56.459 56.400 0.158 0.000 0.872 875 E CB 0.588 30.347 29.700 0.098 0.000 1.015 875 E HN 0.451 nan 8.360 nan 0.000 0.417 876 G N 3.059 111.929 108.800 0.117 0.000 2.477 876 G HA2 0.433 4.393 3.960 0.000 0.000 0.304 876 G HA3 0.433 4.393 3.960 0.000 0.000 0.304 876 G C -0.239 174.708 174.900 0.077 0.000 1.175 876 G CA -0.599 44.565 45.100 0.106 0.000 0.907 876 G HN 0.493 nan 8.290 nan 0.000 0.509 877 I N 0.000 120.616 120.570 0.076 0.000 2.984 877 I HA 0.000 4.170 4.170 0.000 0.000 0.288 877 I CA 0.000 61.331 61.300 0.051 0.000 1.566 877 I CB 0.000 38.030 38.000 0.050 0.000 1.214 877 I HN 0.000 nan 8.210 nan 0.000 0.494