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 2b1x_1_B DATA FIRST_RESID 513 DATA SEQUENCE RVSDTTVREI TEWLYMEAEL LDAGKYREWL ALVTEDLSYV VPIRVTRERE DATA SEQUENCE AVTDVVEGMT HMDDDADSME MRVLRLETEY AWAEDPPSRS RHFVTNVRVA DATA SEQUENCE TGDSEDEFKV TSNLLLYRTR GDVATYDVLS GERTDVLRRA GDSFLMAKRV DATA SEQUENCE VLLDQTTIMT HNLALIM 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 513 R HA 0.000 nan 4.340 nan 0.000 0.208 513 R C 0.000 176.325 176.300 0.041 0.000 0.893 513 R CA 0.000 56.116 56.100 0.027 0.000 0.921 513 R CB 0.000 30.310 30.300 0.017 0.000 0.687 514 V N -0.949 118.990 119.914 0.042 0.000 3.686 514 V HA 0.167 4.287 4.120 0.000 0.000 0.526 514 V C 0.700 176.834 176.094 0.066 0.000 0.682 514 V CA 1.604 63.929 62.300 0.043 0.000 2.084 514 V CB -1.569 30.274 31.823 0.034 0.000 2.493 514 V HN 2.416 nan 8.190 nan 0.000 0.515 515 S N -0.605 115.122 115.700 0.046 0.000 6.176 515 S HA 0.479 4.949 4.470 0.000 0.000 0.108 515 S C 0.623 175.231 174.600 0.012 0.000 1.234 515 S CA 1.446 59.671 58.200 0.042 0.000 1.275 515 S CB 0.545 63.750 63.200 0.008 0.000 1.979 515 S HN 2.474 nan 8.310 nan 0.000 0.622 516 D N -0.297 120.095 120.400 -0.013 0.000 3.825 516 D HA -0.176 4.464 4.640 0.000 0.000 0.207 516 D C 1.110 177.399 176.300 -0.019 0.000 0.898 516 D CA 1.999 55.992 54.000 -0.012 0.000 2.224 516 D CB -1.744 39.057 40.800 0.002 0.000 1.182 516 D HN 0.402 nan 8.370 nan 0.000 0.500 517 T N 0.524 115.072 114.554 -0.010 0.000 2.833 517 T HA -0.067 4.283 4.350 0.000 0.000 0.269 517 T C 1.667 176.352 174.700 -0.025 0.000 1.054 517 T CA 2.488 64.583 62.100 -0.008 0.000 1.135 517 T CB -0.364 68.507 68.868 0.004 0.000 0.869 517 T HN 0.376 nan 8.240 nan 0.000 0.466 518 T N 1.633 116.157 114.554 -0.050 0.000 2.746 518 T HA -0.069 4.281 4.350 0.000 0.000 0.267 518 T C 2.127 176.705 174.700 -0.204 0.000 1.039 518 T CA 0.885 62.906 62.100 -0.133 0.000 1.142 518 T CB -0.496 68.246 68.868 -0.211 0.000 0.866 518 T HN 0.162 nan 8.240 nan 0.000 0.444 519 V N 1.502 121.323 119.914 -0.155 0.000 2.287 519 V HA -0.220 3.900 4.120 0.000 0.000 0.248 519 V C 2.667 178.683 176.094 -0.130 0.000 1.053 519 V CA 1.787 63.997 62.300 -0.149 0.000 1.027 519 V CB -0.603 31.169 31.823 -0.086 0.000 0.646 519 V HN 0.372 nan 8.190 nan 0.000 0.447 520 R N -0.166 120.287 120.500 -0.078 0.000 2.080 520 R HA -0.211 4.129 4.340 0.000 0.000 0.236 520 R C 2.388 178.660 176.300 -0.046 0.000 1.137 520 R CA 2.195 58.265 56.100 -0.050 0.000 0.943 520 R CB -0.269 30.022 30.300 -0.015 0.000 0.846 520 R HN 0.640 nan 8.270 nan 0.000 0.431 521 E N 0.090 120.282 120.200 -0.014 0.000 2.058 521 E HA -0.217 4.134 4.350 0.000 0.000 0.194 521 E C 2.111 178.734 176.600 0.039 0.000 0.997 521 E CA 1.570 58.016 56.400 0.078 0.000 0.801 521 E CB -0.150 29.663 29.700 0.188 0.000 0.746 521 E HN 0.409 nan 8.360 nan 0.000 0.450 522 I N 0.864 121.319 120.570 -0.191 0.000 2.252 522 I HA -0.242 3.928 4.170 0.000 0.000 0.245 522 I C 2.418 178.419 176.117 -0.193 0.000 1.102 522 I CA 1.098 62.165 61.300 -0.388 0.000 1.385 522 I CB -0.292 37.332 38.000 -0.626 0.000 1.064 522 I HN 0.112 nan 8.210 nan 0.000 0.414 523 T N 0.111 114.527 114.554 -0.230 0.000 2.708 523 T HA -0.199 4.152 4.350 0.000 0.000 0.266 523 T C 1.742 176.145 174.700 -0.496 0.000 1.037 523 T CA 1.407 63.271 62.100 -0.393 0.000 1.146 523 T CB -0.271 68.388 68.868 -0.348 0.000 0.865 523 T HN 0.401 nan 8.240 nan 0.000 0.435 524 E N -0.381 119.696 120.200 -0.205 0.000 2.110 524 E HA -0.153 4.197 4.350 0.000 0.000 0.193 524 E C 1.897 178.520 176.600 0.038 0.000 0.988 524 E CA 0.928 57.293 56.400 -0.057 0.000 0.804 524 E CB -0.179 29.544 29.700 0.039 0.000 0.745 524 E HN 0.620 nan 8.360 nan 0.000 0.458 525 W N 1.363 122.606 121.300 -0.094 0.000 2.358 525 W HA -0.153 4.508 4.660 0.000 0.000 0.303 525 W C 1.789 178.286 176.519 -0.037 0.000 1.208 525 W CA 1.171 58.499 57.345 -0.028 0.000 1.274 525 W CB -0.100 29.356 29.460 -0.007 0.000 1.138 525 W HN -0.032 nan 8.180 nan 0.000 0.515 526 L N -0.849 120.518 121.223 0.239 0.000 2.083 526 L HA -0.267 4.073 4.340 0.000 0.000 0.209 526 L C 2.266 179.211 176.870 0.124 0.000 1.083 526 L CA 1.436 56.381 54.840 0.174 0.000 0.752 526 L CB -1.017 41.096 42.059 0.090 0.000 0.899 526 L HN 0.131 nan 8.230 nan 0.000 0.433 527 Y N -1.723 118.586 120.300 0.015 0.000 2.314 527 Y HA -0.228 4.322 4.550 0.000 0.000 0.293 527 Y C 2.733 178.576 175.900 -0.095 0.000 1.129 527 Y CA 0.125 58.208 58.100 -0.028 0.000 1.201 527 Y CB -0.039 38.417 38.460 -0.008 0.000 0.999 527 Y HN 0.185 nan 8.280 nan 0.000 0.541 528 M N 1.082 120.690 119.600 0.012 0.000 2.175 528 M HA -0.217 4.263 4.480 0.000 0.000 0.264 528 M C 1.898 178.069 176.300 -0.216 0.000 1.063 528 M CA 1.775 57.002 55.300 -0.122 0.000 1.119 528 M CB -0.559 31.928 32.600 -0.188 0.000 1.377 528 M HN 0.323 nan 8.290 nan 0.000 0.415 529 E N -0.035 119.969 120.200 -0.325 0.000 2.047 529 E HA -0.152 4.198 4.350 0.000 0.000 0.191 529 E C 1.896 178.416 176.600 -0.133 0.000 0.987 529 E CA 1.396 57.621 56.400 -0.291 0.000 0.799 529 E CB -0.059 29.400 29.700 -0.402 0.000 0.752 529 E HN 0.586 nan 8.360 nan 0.000 0.449 530 A N 1.494 124.243 122.820 -0.119 0.000 1.908 530 A HA -0.264 4.056 4.320 0.000 0.000 0.218 530 A C 2.076 179.525 177.584 -0.225 0.000 1.181 530 A CA 1.891 53.802 52.037 -0.210 0.000 0.627 530 A CB -0.698 18.279 19.000 -0.037 0.000 0.818 530 A HN 0.478 nan 8.150 nan 0.000 0.445 531 E N -0.116 119.999 120.200 -0.142 0.000 2.058 531 E HA -0.201 4.149 4.350 0.000 0.000 0.194 531 E C 1.979 178.483 176.600 -0.160 0.000 0.997 531 E CA 1.320 57.639 56.400 -0.136 0.000 0.801 531 E CB -0.241 29.401 29.700 -0.097 0.000 0.746 531 E HN 0.640 nan 8.360 nan 0.000 0.450 532 L N 0.297 121.426 121.223 -0.157 0.000 2.012 532 L HA -0.230 4.110 4.340 0.000 0.000 0.210 532 L C 2.619 179.326 176.870 -0.272 0.000 1.073 532 L CA 0.626 55.370 54.840 -0.161 0.000 0.748 532 L CB -0.472 41.541 42.059 -0.077 0.000 0.891 532 L HN 0.287 nan 8.230 nan 0.000 0.431 533 L N -0.190 120.830 121.223 -0.339 0.000 2.042 533 L HA -0.237 4.103 4.340 0.000 0.000 0.210 533 L C 2.144 178.795 176.870 -0.365 0.000 1.076 533 L CA 1.787 56.330 54.840 -0.496 0.000 0.749 533 L CB -1.221 40.429 42.059 -0.683 0.000 0.893 533 L HN 0.292 nan 8.230 nan 0.000 0.432 534 D N -0.807 119.442 120.400 -0.252 0.000 2.348 534 D HA -0.021 4.619 4.640 0.000 0.000 0.216 534 D C 1.797 178.015 176.300 -0.136 0.000 0.970 534 D CA 1.019 54.948 54.000 -0.119 0.000 0.889 534 D CB 0.229 40.984 40.800 -0.076 0.000 0.912 534 D HN 0.313 nan 8.370 nan 0.000 0.524 535 A N -0.347 122.360 122.820 -0.189 0.000 2.348 535 A HA 0.476 4.796 4.320 0.000 0.000 0.224 535 A C 1.664 179.124 177.584 -0.207 0.000 1.227 535 A CA 0.595 52.537 52.037 -0.157 0.000 0.885 535 A CB 0.036 18.957 19.000 -0.132 0.000 0.933 535 A HN 0.148 nan 8.150 nan 0.000 0.506 536 G N 0.268 108.848 108.800 -0.366 0.000 2.179 536 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 536 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 536 G C 0.176 174.741 174.900 -0.559 0.000 1.010 536 G CA 0.559 45.322 45.100 -0.561 0.000 0.736 536 G HN 0.544 nan 8.290 nan 0.000 0.513 537 K N 0.276 120.401 120.400 -0.458 0.000 2.502 537 K HA 0.348 4.668 4.320 0.000 0.000 0.244 537 K C 1.009 177.503 176.600 -0.176 0.000 1.249 537 K CA -0.466 55.684 56.287 -0.230 0.000 1.193 537 K CB -0.110 32.311 32.500 -0.132 0.000 1.674 537 K HN 0.524 nan 8.250 nan 0.000 0.302 538 Y N -0.153 120.158 120.300 0.018 0.000 2.242 538 Y HA -0.229 4.321 4.550 0.000 0.000 0.291 538 Y C 2.545 178.535 175.900 0.150 0.000 1.137 538 Y CA 0.807 58.943 58.100 0.060 0.000 1.181 538 Y CB -0.023 38.431 38.460 -0.011 0.000 0.989 538 Y HN 0.291 nan 8.280 nan 0.000 0.527 539 R N 1.182 121.814 120.500 0.221 0.000 2.075 539 R HA -0.134 4.206 4.340 0.000 0.000 0.232 539 R C 1.742 178.114 176.300 0.120 0.000 1.126 539 R CA 1.839 58.029 56.100 0.151 0.000 0.963 539 R CB -0.507 29.848 30.300 0.092 0.000 0.858 539 R HN 0.381 nan 8.270 nan 0.000 0.435 540 E N -1.303 118.951 120.200 0.090 0.000 2.077 540 E HA -0.232 4.118 4.350 0.000 0.000 0.193 540 E C 1.700 178.343 176.600 0.071 0.000 0.989 540 E CA 1.336 57.767 56.400 0.050 0.000 0.800 540 E CB -0.391 29.315 29.700 0.011 0.000 0.746 540 E HN 0.451 nan 8.360 nan 0.000 0.452 541 W N 1.390 122.658 121.300 -0.054 0.000 2.358 541 W HA -0.195 4.465 4.660 0.000 0.000 0.303 541 W C 1.994 178.521 176.519 0.013 0.000 1.208 541 W CA 0.911 58.225 57.345 -0.051 0.000 1.274 541 W CB -0.251 29.176 29.460 -0.055 0.000 1.138 541 W HN 0.052 nan 8.180 nan 0.000 0.515 542 L N 1.598 122.943 121.223 0.203 0.000 2.127 542 L HA -0.094 4.246 4.340 0.000 0.000 0.211 542 L C 2.388 179.180 176.870 -0.130 0.000 1.089 542 L CA 2.375 57.230 54.840 0.025 0.000 0.757 542 L CB -1.232 40.930 42.059 0.173 0.000 0.899 542 L HN 0.097 nan 8.230 nan 0.000 0.434 543 A N -1.230 121.541 122.820 -0.082 0.000 2.172 543 A HA -0.046 4.274 4.320 0.000 0.000 0.216 543 A C 2.013 179.540 177.584 -0.094 0.000 1.154 543 A CA 1.087 53.084 52.037 -0.067 0.000 0.701 543 A CB -0.689 18.294 19.000 -0.027 0.000 0.789 543 A HN 0.489 nan 8.150 nan 0.000 0.465 544 L N 0.040 121.137 121.223 -0.211 0.000 2.591 544 L HA 0.096 4.436 4.340 0.000 0.000 0.228 544 L C 0.710 177.529 176.870 -0.085 0.000 1.133 544 L CA -0.143 54.635 54.840 -0.102 0.000 0.880 544 L CB -0.337 41.597 42.059 -0.209 0.000 1.033 544 L HN 0.361 nan 8.230 nan 0.000 0.450 545 V N -4.471 115.315 119.914 -0.214 0.000 2.850 545 V HA 0.510 4.631 4.120 0.000 0.000 0.315 545 V C 0.154 176.216 176.094 -0.053 0.000 1.064 545 V CA -0.515 61.694 62.300 -0.151 0.000 0.979 545 V CB 1.835 33.513 31.823 -0.242 0.000 1.039 545 V HN -0.098 nan 8.190 nan 0.000 0.452 546 T N 1.161 115.705 114.554 -0.015 0.000 2.918 546 T HA 0.351 4.701 4.350 0.000 0.000 0.283 546 T C 0.886 175.591 174.700 0.008 0.000 1.001 546 T CA 0.038 62.140 62.100 0.002 0.000 1.041 546 T CB 1.409 70.284 68.868 0.011 0.000 1.028 546 T HN 0.980 nan 8.240 nan 0.000 0.511 547 E N 1.090 121.295 120.200 0.009 0.000 2.153 547 E HA -0.078 4.272 4.350 0.000 0.000 0.194 547 E C 1.126 177.739 176.600 0.021 0.000 0.988 547 E CA 0.963 57.371 56.400 0.013 0.000 0.811 547 E CB -0.001 29.704 29.700 0.009 0.000 0.746 547 E HN 0.645 nan 8.360 nan 0.000 0.466 548 D N 0.674 121.087 120.400 0.022 0.000 2.491 548 D HA 0.017 4.657 4.640 0.000 0.000 0.228 548 D C 0.221 176.546 176.300 0.042 0.000 1.183 548 D CA -0.543 53.474 54.000 0.028 0.000 0.827 548 D CB -0.493 40.319 40.800 0.019 0.000 0.989 548 D HN 0.077 nan 8.370 nan 0.000 0.494 549 L N 1.249 122.504 121.223 0.052 0.000 2.615 549 L HA 0.042 4.382 4.340 0.000 0.000 0.284 549 L C -0.129 176.804 176.870 0.104 0.000 1.237 549 L CA 0.497 55.388 54.840 0.084 0.000 0.905 549 L CB 0.676 42.796 42.059 0.101 0.000 1.149 549 L HN 0.045 nan 8.230 nan 0.000 0.499 550 S N 4.871 120.642 115.700 0.118 0.000 2.596 550 S HA 0.421 4.891 4.470 0.000 0.000 0.318 550 S C -1.268 173.443 174.600 0.184 0.000 1.097 550 S CA -0.530 57.748 58.200 0.130 0.000 1.080 550 S CB 0.343 63.589 63.200 0.077 0.000 0.991 550 S HN 0.589 nan 8.310 nan 0.000 0.471 551 Y N 5.675 126.036 120.300 0.102 0.000 2.376 551 Y HA 0.604 5.154 4.550 0.000 0.000 0.326 551 Y C -0.632 175.330 175.900 0.103 0.000 0.970 551 Y CA -0.658 57.519 58.100 0.128 0.000 1.248 551 Y CB 1.209 39.779 38.460 0.182 0.000 1.117 551 Y HN 0.593 nan 8.280 nan 0.000 0.476 552 V N 5.693 125.576 119.914 -0.052 0.000 2.789 552 V HA 0.788 4.908 4.120 0.000 0.000 0.311 552 V C -1.952 174.124 176.094 -0.029 0.000 1.073 552 V CA -0.643 61.674 62.300 0.029 0.000 0.921 552 V CB 1.955 33.805 31.823 0.044 0.000 1.009 552 V HN 0.446 nan 8.190 nan 0.000 0.426 553 V N 6.714 126.674 119.914 0.078 0.000 2.325 553 V HA 0.479 4.599 4.120 0.000 0.000 0.280 553 V C -2.379 173.791 176.094 0.126 0.000 1.016 553 V CA -1.586 60.777 62.300 0.104 0.000 0.818 553 V CB 1.172 33.100 31.823 0.175 0.000 1.019 553 V HN 0.873 nan 8.190 nan 0.000 0.434 554 P HA 0.342 nan 4.420 nan 0.000 0.274 554 P C -0.261 177.069 177.300 0.050 0.000 1.237 554 P CA -0.221 62.898 63.100 0.033 0.000 0.793 554 P CB 0.872 32.584 31.700 0.021 0.000 0.977 555 I N 1.779 122.286 120.570 -0.105 0.000 2.440 555 I HA 0.333 4.504 4.170 0.000 0.000 0.294 555 I C 0.948 177.061 176.117 -0.008 0.000 0.995 555 I CA -0.338 60.882 61.300 -0.134 0.000 1.306 555 I CB 0.738 38.557 38.000 -0.302 0.000 1.407 555 I HN 0.170 nan 8.210 nan 0.000 0.501 556 R N 4.416 124.947 120.500 0.051 0.000 2.740 556 R HA 0.755 5.095 4.340 0.000 0.000 0.282 556 R C -1.228 175.093 176.300 0.035 0.000 0.969 556 R CA -0.850 55.272 56.100 0.037 0.000 0.918 556 R CB 2.622 32.950 30.300 0.047 0.000 1.175 556 R HN 0.523 nan 8.270 nan 0.000 0.464 557 V N -1.656 118.271 119.914 0.020 0.000 2.823 557 V HA 0.504 4.624 4.120 0.000 0.000 0.312 557 V C -0.000 176.103 176.094 0.015 0.000 1.072 557 V CA -0.920 61.391 62.300 0.018 0.000 0.937 557 V CB 1.965 33.794 31.823 0.010 0.000 1.013 557 V HN 0.685 nan 8.190 nan 0.000 0.430 558 T N 5.008 119.571 114.554 0.015 0.000 2.867 558 T HA 0.399 4.749 4.350 0.000 0.000 0.297 558 T C 0.017 174.722 174.700 0.009 0.000 0.989 558 T CA 0.198 62.305 62.100 0.011 0.000 1.159 558 T CB -0.157 68.717 68.868 0.010 0.000 0.928 558 T HN 0.785 nan 8.240 nan 0.000 0.538 559 R N 1.700 122.205 120.500 0.008 0.000 2.774 559 R HA 0.268 4.608 4.340 0.000 0.000 0.272 559 R C -0.169 176.134 176.300 0.005 0.000 1.000 559 R CA -1.118 54.986 56.100 0.006 0.000 0.906 559 R CB 1.637 31.940 30.300 0.005 0.000 1.227 559 R HN 0.721 nan 8.270 nan 0.000 0.468 560 E N 2.200 122.403 120.200 0.004 0.000 2.436 560 E HA -0.108 4.242 4.350 0.000 0.000 0.262 560 E C 0.414 177.016 176.600 0.004 0.000 1.063 560 E CA 0.065 56.467 56.400 0.004 0.000 0.944 560 E CB 0.924 30.626 29.700 0.003 0.000 0.950 560 E HN 0.602 nan 8.360 nan 0.000 0.444 561 R N 1.512 122.015 120.500 0.004 0.000 2.127 561 R HA -0.206 4.134 4.340 0.000 0.000 0.238 561 R C 1.983 178.286 176.300 0.004 0.000 1.134 561 R CA 2.017 58.120 56.100 0.004 0.000 0.975 561 R CB -0.033 30.269 30.300 0.004 0.000 0.865 561 R HN 0.745 nan 8.270 nan 0.000 0.447 562 E N 0.010 120.212 120.200 0.003 0.000 2.204 562 E HA -0.065 4.285 4.350 0.000 0.000 0.195 562 E C -0.068 176.534 176.600 0.003 0.000 0.990 562 E CA 0.496 56.898 56.400 0.003 0.000 0.821 562 E CB -0.028 29.674 29.700 0.002 0.000 0.750 562 E HN 0.452 nan 8.360 nan 0.000 0.477 563 A N 0.473 123.295 122.820 0.003 0.000 2.540 563 A HA -0.000 4.320 4.320 0.000 0.000 0.239 563 A C 1.350 178.936 177.584 0.003 0.000 1.061 563 A CA -0.095 51.944 52.037 0.003 0.000 0.758 563 A CB 0.742 19.744 19.000 0.003 0.000 0.991 563 A HN 0.095 nan 8.150 nan 0.000 0.502 564 V N 2.026 121.942 119.914 0.002 0.000 2.427 564 V HA -0.037 4.084 4.120 0.000 0.000 0.248 564 V C 1.451 177.547 176.094 0.003 0.000 1.051 564 V CA 2.430 64.731 62.300 0.002 0.000 1.048 564 V CB -0.578 31.246 31.823 0.002 0.000 0.666 564 V HN 0.998 nan 8.190 nan 0.000 0.456 565 T N -0.912 113.644 114.554 0.003 0.000 2.894 565 T HA 0.376 4.726 4.350 0.000 0.000 0.309 565 T C -0.643 174.059 174.700 0.004 0.000 1.208 565 T CA -0.082 62.020 62.100 0.003 0.000 1.016 565 T CB 1.817 70.687 68.868 0.002 0.000 1.192 565 T HN 0.433 nan 8.240 nan 0.000 0.491 566 D N 1.637 122.041 120.400 0.006 0.000 2.431 566 D HA 0.198 4.838 4.640 0.000 0.000 0.213 566 D C 0.227 176.531 176.300 0.006 0.000 1.130 566 D CA -0.052 53.952 54.000 0.007 0.000 0.834 566 D CB 0.034 40.840 40.800 0.010 0.000 0.985 566 D HN 0.286 nan 8.370 nan 0.000 0.504 567 V N 1.441 121.357 119.914 0.004 0.000 2.461 567 V HA 0.185 4.305 4.120 0.000 0.000 0.275 567 V C 0.625 176.714 176.094 -0.007 0.000 1.047 567 V CA -0.930 61.371 62.300 0.001 0.000 0.955 567 V CB 1.685 33.510 31.823 0.003 0.000 0.988 567 V HN -0.001 nan 8.190 nan 0.000 0.471 568 V N 5.379 125.283 119.914 -0.017 0.000 2.655 568 V HA 0.087 4.207 4.120 0.000 0.000 0.300 568 V C 0.533 176.612 176.094 -0.024 0.000 1.044 568 V CA -0.143 62.142 62.300 -0.026 0.000 1.095 568 V CB 0.604 32.398 31.823 -0.047 0.000 0.952 568 V HN 0.892 nan 8.190 nan 0.000 0.485 569 E N 3.109 123.298 120.200 -0.018 0.000 2.227 569 E HA 0.519 4.869 4.350 0.000 0.000 0.282 569 E C 1.029 177.619 176.600 -0.016 0.000 1.015 569 E CA 0.403 56.795 56.400 -0.014 0.000 0.823 569 E CB 1.336 31.031 29.700 -0.008 0.000 1.081 569 E HN 0.962 nan 8.360 nan 0.000 0.396 570 G N 2.432 111.223 108.800 -0.014 0.000 2.241 570 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 570 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 570 G C -0.088 174.802 174.900 -0.018 0.000 0.998 570 G CA 0.363 45.456 45.100 -0.012 0.000 0.621 570 G HN 0.421 nan 8.290 nan 0.000 0.519 571 M N 0.469 120.050 119.600 -0.032 0.000 2.550 571 M HA 0.839 5.319 4.480 0.000 0.000 0.292 571 M C -0.524 175.727 176.300 -0.081 0.000 1.221 571 M CA -0.459 54.810 55.300 -0.050 0.000 0.873 571 M CB 2.208 34.773 32.600 -0.059 0.000 1.727 571 M HN 0.214 nan 8.290 nan 0.000 0.459 572 T N 0.677 115.171 114.554 -0.100 0.000 2.853 572 T HA 0.421 4.771 4.350 0.000 0.000 0.311 572 T C 0.087 174.699 174.700 -0.146 0.000 1.307 572 T CA -0.437 61.600 62.100 -0.106 0.000 1.019 572 T CB 0.915 69.774 68.868 -0.015 0.000 1.264 572 T HN 0.676 nan 8.240 nan 0.000 0.497 573 H N 1.049 120.140 119.070 0.035 0.000 2.482 573 H HA 0.352 4.908 4.556 0.000 0.000 0.286 573 H C 0.494 175.853 175.328 0.052 0.000 1.017 573 H CA 0.750 56.820 56.048 0.037 0.000 1.322 573 H CB 0.386 30.169 29.762 0.035 0.000 1.426 573 H HN 0.349 nan 8.280 nan 0.000 0.546 574 M N 0.359 120.066 119.600 0.178 0.000 2.373 574 M HA 0.159 4.639 4.480 0.000 0.000 0.290 574 M C -2.068 174.327 176.300 0.158 0.000 1.143 574 M CA -0.481 54.918 55.300 0.166 0.000 0.949 574 M CB 2.707 35.439 32.600 0.219 0.000 1.756 574 M HN -0.146 nan 8.290 nan 0.000 0.494 575 D N 2.793 123.277 120.400 0.141 0.000 2.527 575 D HA 0.310 4.950 4.640 0.000 0.000 0.242 575 D C -1.807 174.571 176.300 0.130 0.000 1.285 575 D CA -0.088 53.989 54.000 0.127 0.000 0.886 575 D CB 0.994 41.839 40.800 0.076 0.000 1.402 575 D HN 0.523 nan 8.370 nan 0.000 0.528 576 D N 1.152 121.664 120.400 0.187 0.000 2.181 576 D HA 0.351 4.991 4.640 0.000 0.000 0.248 576 D C 0.238 176.628 176.300 0.150 0.000 1.020 576 D CA -0.170 53.921 54.000 0.152 0.000 0.891 576 D CB 1.722 42.607 40.800 0.142 0.000 1.187 576 D HN 0.395 nan 8.370 nan 0.000 0.443 577 D N -0.910 119.554 120.400 0.106 0.000 2.627 577 D HA 0.474 5.114 4.640 0.000 0.000 0.259 577 D C 0.739 177.092 176.300 0.088 0.000 1.164 577 D CA -0.756 53.301 54.000 0.095 0.000 1.087 577 D CB 0.105 40.946 40.800 0.067 0.000 1.217 577 D HN 0.196 nan 8.370 nan 0.000 0.630 578 A N -0.368 122.494 122.820 0.070 0.000 1.898 578 A HA -0.157 4.163 4.320 0.000 0.000 0.216 578 A C 1.569 179.184 177.584 0.052 0.000 1.181 578 A CA 1.748 53.820 52.037 0.059 0.000 0.620 578 A CB -0.857 18.168 19.000 0.041 0.000 0.819 578 A HN 0.535 nan 8.150 nan 0.000 0.442 579 D N 0.057 120.483 120.400 0.043 0.000 2.117 579 D HA -0.121 4.520 4.640 0.000 0.000 0.197 579 D C 2.488 178.809 176.300 0.035 0.000 0.987 579 D CA 1.856 55.877 54.000 0.035 0.000 0.829 579 D CB -0.310 40.507 40.800 0.028 0.000 0.961 579 D HN 0.589 nan 8.370 nan 0.000 0.460 580 S N -0.320 115.404 115.700 0.041 0.000 2.414 580 S HA -0.082 4.388 4.470 0.000 0.000 0.227 580 S C 1.911 176.529 174.600 0.029 0.000 1.022 580 S CA 0.445 58.665 58.200 0.033 0.000 0.958 580 S CB -0.146 63.077 63.200 0.038 0.000 0.797 580 S HN 0.006 nan 8.310 nan 0.000 0.493 581 M N 2.416 122.047 119.600 0.051 0.000 2.159 581 M HA 0.062 4.542 4.480 0.000 0.000 0.263 581 M C 2.052 178.395 176.300 0.072 0.000 1.063 581 M CA 1.603 56.943 55.300 0.067 0.000 1.110 581 M CB -0.887 31.796 32.600 0.138 0.000 1.374 581 M HN 0.561 nan 8.290 nan 0.000 0.411 582 E N -0.618 119.620 120.200 0.064 0.000 2.051 582 E HA -0.257 4.093 4.350 0.000 0.000 0.192 582 E C 2.129 178.743 176.600 0.024 0.000 0.991 582 E CA 1.663 58.094 56.400 0.052 0.000 0.799 582 E CB -0.316 29.409 29.700 0.041 0.000 0.748 582 E HN 0.555 nan 8.360 nan 0.000 0.449 583 M N 0.649 120.256 119.600 0.012 0.000 2.106 583 M HA -0.257 4.223 4.480 0.000 0.000 0.259 583 M C 2.461 178.742 176.300 -0.031 0.000 1.068 583 M CA 1.695 56.992 55.300 -0.006 0.000 1.100 583 M CB -0.264 32.334 32.600 -0.003 0.000 1.351 583 M HN 0.056 nan 8.290 nan 0.000 0.404 584 R N -0.607 119.868 120.500 -0.041 0.000 2.091 584 R HA -0.139 4.201 4.340 0.000 0.000 0.238 584 R C 1.907 178.125 176.300 -0.137 0.000 1.136 584 R CA 1.894 57.937 56.100 -0.096 0.000 0.959 584 R CB -0.198 30.035 30.300 -0.112 0.000 0.856 584 R HN 0.352 nan 8.270 nan 0.000 0.437 585 V N 0.904 120.771 119.914 -0.079 0.000 2.379 585 V HA -0.189 3.931 4.120 0.000 0.000 0.245 585 V C 2.285 178.347 176.094 -0.053 0.000 1.044 585 V CA 1.391 63.650 62.300 -0.069 0.000 1.036 585 V CB -0.332 31.531 31.823 0.067 0.000 0.664 585 V HN 0.315 nan 8.190 nan 0.000 0.453 586 L N -0.260 120.947 121.223 -0.027 0.000 2.079 586 L HA -0.217 4.123 4.340 0.000 0.000 0.210 586 L C 2.741 179.582 176.870 -0.049 0.000 1.081 586 L CA 1.833 56.659 54.840 -0.023 0.000 0.752 586 L CB -0.565 41.488 42.059 -0.010 0.000 0.896 586 L HN 0.257 nan 8.230 nan 0.000 0.433 587 R N 0.472 120.929 120.500 -0.071 0.000 2.073 587 R HA -0.163 4.177 4.340 0.000 0.000 0.234 587 R C 2.276 178.503 176.300 -0.122 0.000 1.134 587 R CA 1.412 57.460 56.100 -0.087 0.000 0.952 587 R CB -0.261 29.983 30.300 -0.093 0.000 0.850 587 R HN 0.309 nan 8.270 nan 0.000 0.433 588 L N 0.483 121.608 121.223 -0.164 0.000 2.353 588 L HA -0.115 4.225 4.340 0.000 0.000 0.220 588 L C 1.560 178.363 176.870 -0.113 0.000 1.133 588 L CA 1.165 55.891 54.840 -0.190 0.000 0.798 588 L CB -0.152 41.689 42.059 -0.362 0.000 0.922 588 L HN 0.257 nan 8.230 nan 0.000 0.445 589 E N -0.793 119.360 120.200 -0.078 0.000 2.479 589 E HA -0.008 4.342 4.350 0.000 0.000 0.193 589 E C 1.001 177.556 176.600 -0.074 0.000 1.049 589 E CA 0.186 56.557 56.400 -0.049 0.000 0.870 589 E CB 0.245 29.935 29.700 -0.016 0.000 0.944 589 E HN 0.493 nan 8.360 nan 0.000 0.492 590 T N -1.341 113.158 114.554 -0.093 0.000 2.732 590 T HA 0.123 4.473 4.350 0.000 0.000 0.287 590 T C 0.827 175.362 174.700 -0.274 0.000 0.993 590 T CA -0.467 61.569 62.100 -0.108 0.000 0.966 590 T CB 1.011 69.882 68.868 0.005 0.000 1.047 590 T HN -0.080 nan 8.240 nan 0.000 0.527 591 E N -0.375 119.502 120.200 -0.540 0.000 2.437 591 E HA 0.138 4.489 4.350 0.000 0.000 0.189 591 E C -0.477 175.424 176.600 -1.166 0.000 1.054 591 E CA 0.037 55.932 56.400 -0.842 0.000 0.874 591 E CB -0.038 29.076 29.700 -0.977 0.000 1.011 591 E HN 0.748 nan 8.360 nan 0.000 0.474 592 Y N -1.329 118.608 120.300 -0.605 0.000 2.767 592 Y HA 0.346 4.896 4.550 -0.000 0.000 0.254 592 Y C 0.537 175.668 175.900 -1.282 0.000 1.133 592 Y CA -0.687 56.665 58.100 -1.247 0.000 1.225 592 Y CB 0.800 38.818 38.460 -0.736 0.000 1.312 592 Y HN -0.055 nan 8.280 nan 0.000 0.560 593 A N 0.303 122.761 122.820 -0.603 0.000 2.990 593 A HA 0.124 4.444 4.320 0.000 0.000 0.282 593 A C 0.179 177.632 177.584 -0.219 0.000 1.688 593 A CA -0.460 51.362 52.037 -0.358 0.000 1.391 593 A CB -0.941 17.932 19.000 -0.212 0.000 1.112 593 A HN 0.778 nan 8.150 nan 0.000 0.588 594 W N 1.799 123.126 121.300 0.046 0.000 2.374 594 W HA -0.127 4.533 4.660 0.000 0.000 0.288 594 W C 2.256 178.795 176.519 0.034 0.000 1.218 594 W CA 0.947 58.316 57.345 0.041 0.000 1.245 594 W CB -0.057 29.431 29.460 0.047 0.000 1.126 594 W HN 0.680 nan 8.180 nan 0.000 0.545 595 A N 0.151 123.107 122.820 0.227 0.000 2.024 595 A HA -0.165 4.155 4.320 0.000 0.000 0.220 595 A C 1.553 179.209 177.584 0.120 0.000 1.164 595 A CA 1.581 53.716 52.037 0.162 0.000 0.643 595 A CB -0.260 18.805 19.000 0.108 0.000 0.806 595 A HN 0.156 nan 8.150 nan 0.000 0.451 596 E N -0.463 119.780 120.200 0.072 0.000 2.887 596 E HA 0.161 4.511 4.350 0.000 0.000 0.206 596 E C -1.262 175.368 176.600 0.050 0.000 0.983 596 E CA -0.034 56.397 56.400 0.051 0.000 1.141 596 E CB 0.503 30.201 29.700 -0.003 0.000 1.061 596 E HN 0.414 nan 8.360 nan 0.000 0.468 597 D N 1.162 121.611 120.400 0.081 0.000 2.375 597 D HA 0.254 4.894 4.640 0.000 0.000 0.241 597 D C -2.689 173.707 176.300 0.160 0.000 1.361 597 D CA -1.795 52.254 54.000 0.082 0.000 0.995 597 D CB 1.730 42.535 40.800 0.009 0.000 1.312 597 D HN -0.199 nan 8.370 nan 0.000 0.576 598 P HA 0.253 nan 4.420 nan 0.000 0.269 598 P C -2.511 174.836 177.300 0.077 0.000 1.209 598 P CA -0.983 62.165 63.100 0.080 0.000 0.776 598 P CB 0.060 31.801 31.700 0.068 0.000 0.876 599 P HA 0.025 nan 4.420 nan 0.000 0.269 599 P C -0.371 176.974 177.300 0.075 0.000 1.209 599 P CA 0.123 63.269 63.100 0.075 0.000 0.776 599 P CB 0.451 32.194 31.700 0.072 0.000 0.876 600 S N 2.358 118.108 115.700 0.083 0.000 2.573 600 S HA 0.118 4.588 4.470 0.000 0.000 0.277 600 S C 0.510 175.153 174.600 0.073 0.000 1.346 600 S CA -0.178 58.069 58.200 0.078 0.000 1.034 600 S CB -0.051 63.193 63.200 0.073 0.000 0.879 600 S HN 0.302 nan 8.310 nan 0.000 0.528 601 R N 1.872 122.419 120.500 0.078 0.000 2.221 601 R HA 0.413 4.753 4.340 0.000 0.000 0.327 601 R C -0.003 176.366 176.300 0.115 0.000 1.033 601 R CA -0.136 56.018 56.100 0.089 0.000 0.887 601 R CB 0.928 31.293 30.300 0.108 0.000 1.057 601 R HN 0.730 nan 8.270 nan 0.000 0.455 602 S N 1.927 117.688 115.700 0.101 0.000 2.599 602 S HA 0.735 5.205 4.470 0.000 0.000 0.294 602 S C -0.746 173.911 174.600 0.096 0.000 1.094 602 S CA -1.074 57.195 58.200 0.115 0.000 0.931 602 S CB 2.437 65.689 63.200 0.087 0.000 1.093 602 S HN 0.550 nan 8.310 nan 0.000 0.488 603 R N 0.479 121.026 120.500 0.078 0.000 2.533 603 R HA 0.412 4.752 4.340 0.000 0.000 0.288 603 R C -1.918 174.272 176.300 -0.184 0.000 1.039 603 R CA -0.396 55.624 56.100 -0.132 0.000 0.909 603 R CB 0.916 30.978 30.300 -0.397 0.000 1.195 603 R HN 0.883 nan 8.270 nan 0.000 0.438 604 H N 4.332 123.253 119.070 -0.247 0.000 2.820 604 H HA 0.225 4.781 4.556 0.000 0.000 0.278 604 H C -0.860 174.329 175.328 -0.233 0.000 1.142 604 H CA 0.045 56.021 56.048 -0.120 0.000 1.346 604 H CB 0.079 29.811 29.762 -0.050 0.000 1.438 604 H HN 0.311 nan 8.280 nan 0.000 0.473 605 F N 2.660 122.662 119.950 0.087 0.000 2.424 605 F HA 0.283 4.811 4.527 0.000 0.000 0.356 605 F C 0.137 175.992 175.800 0.092 0.000 1.110 605 F CA -0.615 57.417 58.000 0.054 0.000 1.161 605 F CB 0.755 39.768 39.000 0.021 0.000 1.115 605 F HN 0.181 nan 8.300 nan 0.000 0.507 606 V N 3.134 123.199 119.914 0.252 0.000 2.378 606 V HA 0.612 4.732 4.120 0.000 0.000 0.288 606 V C -0.069 176.187 176.094 0.269 0.000 1.016 606 V CA -0.499 61.961 62.300 0.266 0.000 0.840 606 V CB 1.578 33.599 31.823 0.331 0.000 0.994 606 V HN 0.905 nan 8.190 nan 0.000 0.431 607 T N 0.573 115.251 114.554 0.207 0.000 2.778 607 T HA 0.465 4.815 4.350 0.000 0.000 0.293 607 T C 0.025 174.802 174.700 0.127 0.000 1.144 607 T CA -0.666 61.535 62.100 0.168 0.000 1.010 607 T CB 1.665 70.606 68.868 0.122 0.000 1.325 607 T HN 0.614 nan 8.240 nan 0.000 0.515 608 N N -0.170 118.589 118.700 0.099 0.000 2.725 608 N HA -0.122 4.618 4.740 0.000 0.000 0.251 608 N C -0.476 175.072 175.510 0.063 0.000 1.031 608 N CA 0.326 53.418 53.050 0.070 0.000 0.720 608 N CB -1.021 37.501 38.487 0.058 0.000 0.930 608 N HN 0.580 nan 8.380 nan 0.000 0.543 609 V N 1.241 121.194 119.914 0.065 0.000 2.479 609 V HA 0.095 4.215 4.120 0.000 0.000 0.281 609 V C 0.953 177.052 176.094 0.009 0.000 1.031 609 V CA 0.456 62.776 62.300 0.033 0.000 1.038 609 V CB 0.667 32.493 31.823 0.004 0.000 0.981 609 V HN 0.191 nan 8.190 nan 0.000 0.478 610 R N 3.603 124.106 120.500 0.005 0.000 2.494 610 R HA 0.724 5.064 4.340 0.000 0.000 0.305 610 R C -1.296 174.995 176.300 -0.014 0.000 0.959 610 R CA -0.558 55.542 56.100 -0.000 0.000 0.864 610 R CB 2.203 32.509 30.300 0.011 0.000 1.159 610 R HN 0.515 nan 8.270 nan 0.000 0.446 611 V N 2.108 122.011 119.914 -0.019 0.000 2.448 611 V HA 0.801 4.921 4.120 0.000 0.000 0.295 611 V C -0.349 175.765 176.094 0.033 0.000 1.025 611 V CA -0.701 61.587 62.300 -0.020 0.000 0.859 611 V CB 1.610 33.382 31.823 -0.085 0.000 0.988 611 V HN 0.941 nan 8.190 nan 0.000 0.431 612 A N 2.854 125.717 122.820 0.072 0.000 2.469 612 A HA 0.894 5.214 4.320 0.000 0.000 0.299 612 A C 0.117 177.782 177.584 0.135 0.000 1.098 612 A CA -0.497 51.590 52.037 0.083 0.000 0.737 612 A CB 1.607 20.629 19.000 0.037 0.000 1.312 612 A HN 0.911 nan 8.150 nan 0.000 0.414 613 T N -0.097 114.502 114.554 0.075 0.000 2.926 613 T HA 0.499 4.849 4.350 0.000 0.000 0.307 613 T C 0.768 175.397 174.700 -0.118 0.000 1.059 613 T CA 0.191 62.255 62.100 -0.060 0.000 1.122 613 T CB 0.885 69.704 68.868 -0.082 0.000 0.972 613 T HN 1.252 nan 8.240 nan 0.000 0.545 614 G N 0.714 109.364 108.800 -0.251 0.000 2.510 614 G HA2 0.325 4.286 3.960 0.000 0.000 0.280 614 G HA3 0.325 4.286 3.960 0.000 0.000 0.280 614 G C 0.317 175.134 174.900 -0.138 0.000 1.386 614 G CA -0.634 44.362 45.100 -0.174 0.000 1.047 614 G HN 0.709 nan 8.290 nan 0.000 0.527 615 D N -0.703 119.635 120.400 -0.104 0.000 2.234 615 D HA 0.060 4.700 4.640 0.000 0.000 0.205 615 D C 1.118 177.366 176.300 -0.087 0.000 0.962 615 D CA 0.823 54.776 54.000 -0.078 0.000 0.855 615 D CB 0.217 40.984 40.800 -0.055 0.000 0.951 615 D HN 0.184 nan 8.370 nan 0.000 0.500 616 S N 0.598 116.232 115.700 -0.111 0.000 2.664 616 S HA 0.255 4.725 4.470 0.000 0.000 0.304 616 S C 0.122 174.619 174.600 -0.172 0.000 1.099 616 S CA -0.953 57.179 58.200 -0.113 0.000 1.003 616 S CB 2.379 65.526 63.200 -0.088 0.000 1.092 616 S HN -0.038 nan 8.310 nan 0.000 0.525 617 E N 2.208 122.321 120.200 -0.145 0.000 2.418 617 E HA -0.005 4.345 4.350 0.000 0.000 0.261 617 E C 0.346 176.838 176.600 -0.179 0.000 1.070 617 E CA 0.496 56.793 56.400 -0.170 0.000 0.931 617 E CB 0.188 29.831 29.700 -0.095 0.000 0.954 617 E HN 0.927 nan 8.360 nan 0.000 0.439 618 D N 0.356 120.631 120.400 -0.208 0.000 2.946 618 D HA -0.224 4.416 4.640 0.000 0.000 0.202 618 D C -0.707 175.519 176.300 -0.124 0.000 1.068 618 D CA 1.454 55.399 54.000 -0.092 0.000 1.011 618 D CB -0.901 39.882 40.800 -0.029 0.000 1.105 618 D HN 0.563 nan 8.370 nan 0.000 0.425 619 E N -0.750 119.235 120.200 -0.358 0.000 2.212 619 E HA 0.639 4.989 4.350 0.000 0.000 0.268 619 E C -0.781 175.451 176.600 -0.614 0.000 0.902 619 E CA -0.715 55.519 56.400 -0.277 0.000 0.779 619 E CB 1.170 30.771 29.700 -0.165 0.000 1.172 619 E HN 0.062 nan 8.360 nan 0.000 0.409 620 F N 1.122 121.033 119.950 -0.065 0.000 2.565 620 F HA 0.364 4.891 4.527 0.000 0.000 0.313 620 F C 0.033 175.764 175.800 -0.115 0.000 1.091 620 F CA -1.014 56.925 58.000 -0.102 0.000 0.915 620 F CB 1.641 40.540 39.000 -0.168 0.000 1.208 620 F HN 0.034 nan 8.300 nan 0.000 0.453 621 K N 2.784 123.229 120.400 0.076 0.000 2.262 621 K HA 0.616 4.936 4.320 0.000 0.000 0.282 621 K C -1.221 175.390 176.600 0.018 0.000 1.066 621 K CA -0.529 55.772 56.287 0.023 0.000 0.901 621 K CB 1.629 34.133 32.500 0.006 0.000 1.089 621 K HN 0.332 nan 8.250 nan 0.000 0.476 622 V N 2.990 122.897 119.914 -0.012 0.000 2.444 622 V HA 0.264 4.384 4.120 0.000 0.000 0.294 622 V C -0.446 175.645 176.094 -0.004 0.000 1.022 622 V CA -0.760 61.521 62.300 -0.031 0.000 0.850 622 V CB 1.846 33.614 31.823 -0.092 0.000 0.992 622 V HN 0.739 nan 8.190 nan 0.000 0.426 623 T N 3.567 118.124 114.554 0.005 0.000 2.786 623 T HA 0.657 5.007 4.350 0.000 0.000 0.283 623 T C -0.190 174.531 174.700 0.036 0.000 0.992 623 T CA -0.561 61.552 62.100 0.022 0.000 0.954 623 T CB 1.451 70.331 68.868 0.019 0.000 0.934 623 T HN 0.820 nan 8.240 nan 0.000 0.440 624 S N 2.913 118.647 115.700 0.057 0.000 2.569 624 S HA 0.628 5.098 4.470 0.000 0.000 0.280 624 S C -0.887 173.765 174.600 0.087 0.000 1.111 624 S CA -1.189 57.059 58.200 0.080 0.000 0.887 624 S CB 1.134 64.400 63.200 0.109 0.000 1.095 624 S HN 0.435 nan 8.310 nan 0.000 0.476 625 N N 0.971 119.726 118.700 0.093 0.000 2.514 625 N HA 0.531 5.271 4.740 0.000 0.000 0.277 625 N C -1.055 174.529 175.510 0.123 0.000 1.126 625 N CA -0.415 52.690 53.050 0.092 0.000 0.978 625 N CB 0.973 39.506 38.487 0.077 0.000 1.106 625 N HN 0.698 nan 8.380 nan 0.000 0.461 626 L N 3.078 124.370 121.223 0.116 0.000 2.349 626 L HA 0.525 4.865 4.340 0.000 0.000 0.278 626 L C -1.599 175.346 176.870 0.125 0.000 0.996 626 L CA -0.835 54.089 54.840 0.141 0.000 0.825 626 L CB 1.316 43.455 42.059 0.134 0.000 1.243 626 L HN 0.300 nan 8.230 nan 0.000 0.412 627 L N 6.447 127.776 121.223 0.177 0.000 2.298 627 L HA 0.578 4.918 4.340 0.000 0.000 0.284 627 L C -1.640 175.374 176.870 0.241 0.000 1.013 627 L CA -0.642 54.303 54.840 0.175 0.000 0.824 627 L CB 1.323 43.459 42.059 0.128 0.000 1.221 627 L HN 0.745 nan 8.230 nan 0.000 0.418 628 L N 6.499 127.792 121.223 0.117 0.000 2.287 628 L HA 0.469 4.809 4.340 0.000 0.000 0.287 628 L C -1.392 175.565 176.870 0.144 0.000 1.022 628 L CA -0.245 54.607 54.840 0.020 0.000 0.814 628 L CB 1.252 43.212 42.059 -0.164 0.000 1.217 628 L HN 0.646 nan 8.230 nan 0.000 0.420 629 Y N 5.743 126.107 120.300 0.106 0.000 2.361 629 Y HA 0.669 5.219 4.550 0.000 0.000 0.332 629 Y C -0.483 175.470 175.900 0.088 0.000 1.101 629 Y CA -0.430 57.762 58.100 0.153 0.000 1.137 629 Y CB 0.840 39.455 38.460 0.259 0.000 1.207 629 Y HN 0.713 nan 8.280 nan 0.000 0.463 630 R N 4.010 124.282 120.500 -0.379 0.000 2.522 630 R HA 0.414 4.754 4.340 0.000 0.000 0.283 630 R C -1.715 174.443 176.300 -0.237 0.000 1.074 630 R CA -0.391 55.597 56.100 -0.187 0.000 0.925 630 R CB 1.363 31.610 30.300 -0.088 0.000 1.205 630 R HN 0.889 nan 8.270 nan 0.000 0.436 631 T N 0.862 115.376 114.554 -0.066 0.000 2.916 631 T HA 0.666 5.016 4.350 0.000 0.000 0.292 631 T C -0.424 174.309 174.700 0.054 0.000 1.055 631 T CA -0.985 61.120 62.100 0.009 0.000 1.009 631 T CB 2.093 71.005 68.868 0.073 0.000 1.118 631 T HN 0.545 nan 8.240 nan 0.000 0.497 632 R N 0.406 120.941 120.500 0.058 0.000 2.673 632 R HA 0.663 5.004 4.340 0.000 0.000 0.281 632 R C 0.639 176.963 176.300 0.039 0.000 0.991 632 R CA -0.353 55.782 56.100 0.058 0.000 0.896 632 R CB 1.855 32.197 30.300 0.070 0.000 1.201 632 R HN 1.309 nan 8.270 nan 0.000 0.457 633 G N 2.155 110.978 108.800 0.039 0.000 2.575 633 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 633 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 633 G C -0.065 174.853 174.900 0.030 0.000 1.264 633 G CA 0.557 45.674 45.100 0.028 0.000 0.935 633 G HN 0.819 nan 8.290 nan 0.000 0.568 634 D N -0.782 119.632 120.400 0.022 0.000 2.462 634 D HA 0.316 4.956 4.640 0.000 0.000 0.221 634 D C 0.822 177.136 176.300 0.024 0.000 1.173 634 D CA 0.364 54.379 54.000 0.025 0.000 0.831 634 D CB 0.249 41.061 40.800 0.019 0.000 1.001 634 D HN 0.743 nan 8.370 nan 0.000 0.499 635 V N 1.108 121.034 119.914 0.021 0.000 2.614 635 V HA 0.490 4.610 4.120 0.000 0.000 0.291 635 V C 0.584 176.702 176.094 0.041 0.000 1.049 635 V CA -0.361 61.951 62.300 0.020 0.000 1.038 635 V CB 0.793 32.617 31.823 0.001 0.000 0.980 635 V HN 0.327 nan 8.190 nan 0.000 0.481 636 A N 5.181 128.028 122.820 0.045 0.000 3.051 636 A HA 0.535 4.855 4.320 0.000 0.000 0.257 636 A C 0.437 178.080 177.584 0.098 0.000 1.785 636 A CA 0.575 52.656 52.037 0.073 0.000 1.420 636 A CB -0.573 18.464 19.000 0.062 0.000 1.063 636 A HN 1.003 nan 8.150 nan 0.000 0.630 637 T N -0.339 114.282 114.554 0.110 0.000 2.816 637 T HA 0.698 5.048 4.350 0.000 0.000 0.299 637 T C -1.397 173.401 174.700 0.163 0.000 1.230 637 T CA -0.421 61.740 62.100 0.101 0.000 1.007 637 T CB 1.152 70.015 68.868 -0.008 0.000 1.289 637 T HN 0.995 nan 8.240 nan 0.000 0.508 638 Y N -0.340 119.915 120.300 -0.074 0.000 2.624 638 Y HA 0.768 5.318 4.550 0.000 0.000 0.334 638 Y C -1.568 174.226 175.900 -0.178 0.000 1.155 638 Y CA -1.197 56.783 58.100 -0.200 0.000 1.046 638 Y CB 0.931 39.185 38.460 -0.343 0.000 1.316 638 Y HN 0.392 nan 8.280 nan 0.000 0.457 639 D N 1.337 121.638 120.400 -0.165 0.000 2.269 639 D HA 0.626 5.266 4.640 0.000 0.000 0.244 639 D C -1.157 175.096 176.300 -0.079 0.000 0.992 639 D CA -0.497 53.410 54.000 -0.154 0.000 0.894 639 D CB 2.733 43.475 40.800 -0.097 0.000 1.248 639 D HN 0.485 nan 8.370 nan 0.000 0.468 640 V N 2.010 121.904 119.914 -0.033 0.000 2.531 640 V HA 0.369 4.489 4.120 0.000 0.000 0.301 640 V C -0.285 175.815 176.094 0.010 0.000 1.034 640 V CA -0.729 61.603 62.300 0.052 0.000 0.865 640 V CB 1.751 33.650 31.823 0.126 0.000 0.995 640 V HN 0.323 nan 8.190 nan 0.000 0.424 641 L N 3.597 124.828 121.223 0.013 0.000 2.307 641 L HA 0.703 5.043 4.340 0.000 0.000 0.284 641 L C 0.107 176.993 176.870 0.026 0.000 1.023 641 L CA -0.147 54.692 54.840 -0.002 0.000 0.810 641 L CB 1.952 43.995 42.059 -0.028 0.000 1.231 641 L HN 0.687 nan 8.230 nan 0.000 0.423 642 S N 1.551 117.265 115.700 0.023 0.000 2.536 642 S HA 0.959 5.429 4.470 0.000 0.000 0.298 642 S C -0.434 174.186 174.600 0.033 0.000 1.083 642 S CA -0.092 58.130 58.200 0.037 0.000 0.995 642 S CB 1.955 65.174 63.200 0.032 0.000 1.058 642 S HN 0.894 nan 8.310 nan 0.000 0.488 643 G N 1.789 110.615 108.800 0.043 0.000 2.441 643 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 643 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 643 G C -2.083 172.847 174.900 0.049 0.000 1.393 643 G CA -0.659 44.465 45.100 0.041 0.000 0.796 643 G HN 0.726 nan 8.290 nan 0.000 0.494 644 E N -0.178 120.047 120.200 0.041 0.000 2.187 644 E HA 0.561 4.911 4.350 0.000 0.000 0.268 644 E C -0.349 176.274 176.600 0.038 0.000 0.896 644 E CA -0.738 55.688 56.400 0.043 0.000 0.766 644 E CB 1.164 30.885 29.700 0.034 0.000 1.142 644 E HN 0.419 nan 8.360 nan 0.000 0.408 645 R N 2.527 123.056 120.500 0.049 0.000 2.338 645 R HA 0.359 4.699 4.340 0.000 0.000 0.317 645 R C -0.858 175.461 176.300 0.032 0.000 0.968 645 R CA -0.573 55.551 56.100 0.040 0.000 0.849 645 R CB 1.789 32.136 30.300 0.078 0.000 1.128 645 R HN 0.363 nan 8.270 nan 0.000 0.448 646 T N 2.776 117.336 114.554 0.010 0.000 2.772 646 T HA 0.270 4.620 4.350 0.000 0.000 0.288 646 T C -0.705 173.996 174.700 0.002 0.000 0.994 646 T CA -0.792 61.312 62.100 0.007 0.000 0.951 646 T CB 1.018 69.887 68.868 0.002 0.000 0.933 646 T HN 0.395 nan 8.240 nan 0.000 0.447 647 D N 1.656 122.060 120.400 0.008 0.000 2.340 647 D HA 0.551 5.191 4.640 0.000 0.000 0.240 647 D C -0.647 175.645 176.300 -0.013 0.000 1.001 647 D CA -0.532 53.472 54.000 0.007 0.000 0.888 647 D CB 2.077 42.890 40.800 0.023 0.000 1.310 647 D HN 0.196 nan 8.370 nan 0.000 0.474 648 V N 1.951 121.856 119.914 -0.015 0.000 2.378 648 V HA 0.296 4.416 4.120 0.000 0.000 0.288 648 V C -0.577 175.484 176.094 -0.056 0.000 1.016 648 V CA -0.714 61.570 62.300 -0.027 0.000 0.840 648 V CB 1.248 33.061 31.823 -0.017 0.000 0.994 648 V HN 0.293 nan 8.190 nan 0.000 0.431 649 L N 5.846 127.016 121.223 -0.089 0.000 2.322 649 L HA 0.637 4.977 4.340 0.000 0.000 0.279 649 L C 0.266 177.157 176.870 0.034 0.000 1.036 649 L CA -0.189 54.554 54.840 -0.161 0.000 0.807 649 L CB 1.537 43.324 42.059 -0.453 0.000 1.226 649 L HN 0.511 nan 8.230 nan 0.000 0.433 650 R N 2.736 123.279 120.500 0.071 0.000 2.534 650 R HA 0.450 4.790 4.340 0.000 0.000 0.301 650 R C -0.475 175.940 176.300 0.192 0.000 0.961 650 R CA -0.994 55.183 56.100 0.128 0.000 0.871 650 R CB 1.970 32.290 30.300 0.035 0.000 1.170 650 R HN 0.544 nan 8.270 nan 0.000 0.446 651 R N 1.053 121.659 120.500 0.177 0.000 2.585 651 R HA 0.172 4.512 4.340 0.000 0.000 0.275 651 R C -0.423 175.810 176.300 -0.112 0.000 1.018 651 R CA 0.452 56.487 56.100 -0.108 0.000 1.072 651 R CB 0.679 30.934 30.300 -0.075 0.000 0.953 651 R HN 0.612 nan 8.270 nan 0.000 0.419 652 A N 2.343 125.050 122.820 -0.188 0.000 2.497 652 A HA 0.526 4.846 4.320 0.000 0.000 0.280 652 A C 0.366 177.880 177.584 -0.117 0.000 1.065 652 A CA 0.014 51.990 52.037 -0.101 0.000 0.781 652 A CB 1.212 20.186 19.000 -0.044 0.000 1.289 652 A HN 0.886 nan 8.150 nan 0.000 0.415 653 G N 2.907 111.651 108.800 -0.093 0.000 2.596 653 G HA2 -0.320 3.640 3.960 0.000 0.000 0.304 653 G HA3 -0.320 3.640 3.960 0.000 0.000 0.304 653 G C 0.441 175.265 174.900 -0.126 0.000 1.189 653 G CA 1.368 46.417 45.100 -0.084 0.000 0.986 653 G HN 1.623 nan 8.290 nan 0.000 0.548 654 D N 0.401 120.733 120.400 -0.113 0.000 2.368 654 D HA 0.522 5.162 4.640 0.000 0.000 0.218 654 D C 1.031 177.219 176.300 -0.186 0.000 1.112 654 D CA 1.095 55.015 54.000 -0.132 0.000 0.834 654 D CB 0.726 41.485 40.800 -0.068 0.000 0.953 654 D HN 0.518 nan 8.370 nan 0.000 0.505 655 S N -1.468 114.092 115.700 -0.233 0.000 3.516 655 S HA 0.769 5.239 4.470 0.000 0.000 0.288 655 S C -1.576 172.660 174.600 -0.605 0.000 1.051 655 S CA -0.705 57.349 58.200 -0.242 0.000 1.109 655 S CB 0.573 63.835 63.200 0.103 0.000 1.338 655 S HN 0.030 nan 8.310 nan 0.000 0.743 656 F N 0.531 120.459 119.950 -0.037 0.000 2.599 656 F HA 0.697 5.224 4.527 0.000 0.000 0.311 656 F C -1.053 174.659 175.800 -0.147 0.000 1.076 656 F CA -0.794 57.031 58.000 -0.292 0.000 0.937 656 F CB 1.551 40.047 39.000 -0.840 0.000 1.282 656 F HN 0.226 nan 8.300 nan 0.000 0.460 657 L N 1.931 123.169 121.223 0.024 0.000 2.370 657 L HA 0.539 4.879 4.340 0.000 0.000 0.266 657 L C -0.570 176.263 176.870 -0.062 0.000 1.002 657 L CA -0.954 53.919 54.840 0.055 0.000 0.818 657 L CB 2.002 44.087 42.059 0.044 0.000 1.325 657 L HN 0.651 nan 8.230 nan 0.000 0.418 658 M N 1.918 121.527 119.600 0.014 0.000 2.084 658 M HA 0.418 4.898 4.480 0.000 0.000 0.351 658 M C 0.534 176.851 176.300 0.028 0.000 1.240 658 M CA -0.155 55.147 55.300 0.004 0.000 1.083 658 M CB 1.255 33.952 32.600 0.160 0.000 1.593 658 M HN 0.779 nan 8.290 nan 0.000 0.463 659 A N 5.296 128.125 122.820 0.014 0.000 2.044 659 A HA 0.198 4.518 4.320 0.000 0.000 0.213 659 A C 0.613 178.227 177.584 0.050 0.000 1.169 659 A CA 0.684 52.737 52.037 0.027 0.000 0.724 659 A CB 0.353 19.358 19.000 0.009 0.000 0.840 659 A HN 0.732 nan 8.150 nan 0.000 0.463 660 K N -0.797 119.634 120.400 0.052 0.000 2.542 660 K HA 0.524 4.844 4.320 0.000 0.000 0.259 660 K C -1.556 175.075 176.600 0.051 0.000 0.932 660 K CA -0.706 55.614 56.287 0.055 0.000 0.820 660 K CB 1.777 34.291 32.500 0.024 0.000 1.345 660 K HN 0.258 nan 8.250 nan 0.000 0.432 661 R N 2.807 123.316 120.500 0.015 0.000 2.548 661 R HA 0.427 4.767 4.340 0.000 0.000 0.280 661 R C -1.940 174.248 176.300 -0.187 0.000 1.061 661 R CA -0.630 55.425 56.100 -0.075 0.000 0.915 661 R CB 1.942 32.192 30.300 -0.083 0.000 1.210 661 R HN 0.294 nan 8.270 nan 0.000 0.442 662 V N 4.844 124.682 119.914 -0.126 0.000 2.409 662 V HA 0.376 4.496 4.120 0.000 0.000 0.291 662 V C -0.433 175.599 176.094 -0.105 0.000 1.020 662 V CA -0.765 61.464 62.300 -0.119 0.000 0.848 662 V CB 1.776 33.570 31.823 -0.048 0.000 0.990 662 V HN 0.526 nan 8.190 nan 0.000 0.430 663 V N 6.473 126.313 119.914 -0.124 0.000 2.318 663 V HA 0.337 4.458 4.120 0.000 0.000 0.271 663 V C -0.214 175.881 176.094 0.001 0.000 1.030 663 V CA -0.456 61.816 62.300 -0.047 0.000 0.844 663 V CB 1.275 33.078 31.823 -0.032 0.000 1.015 663 V HN 0.594 nan 8.190 nan 0.000 0.460 664 L N 7.000 128.231 121.223 0.013 0.000 2.259 664 L HA 0.481 4.821 4.340 0.000 0.000 0.288 664 L C -0.141 176.749 176.870 0.034 0.000 1.051 664 L CA 0.249 55.106 54.840 0.028 0.000 0.824 664 L CB 0.685 42.757 42.059 0.022 0.000 1.206 664 L HN 0.473 nan 8.230 nan 0.000 0.429 665 L N 3.848 125.096 121.223 0.041 0.000 2.395 665 L HA 0.253 4.593 4.340 0.000 0.000 0.269 665 L C 0.538 177.426 176.870 0.029 0.000 1.133 665 L CA -0.506 54.352 54.840 0.030 0.000 0.812 665 L CB 0.498 42.567 42.059 0.015 0.000 1.125 665 L HN 0.481 nan 8.230 nan 0.000 0.452 666 D N 3.049 123.462 120.400 0.023 0.000 2.841 666 D HA 0.070 4.710 4.640 0.000 0.000 0.244 666 D C -0.058 176.251 176.300 0.016 0.000 1.228 666 D CA 0.505 54.517 54.000 0.020 0.000 0.872 666 D CB 0.130 40.941 40.800 0.019 0.000 1.082 666 D HN 0.525 nan 8.370 nan 0.000 0.457 667 Q N -1.190 118.622 119.800 0.019 0.000 2.418 667 Q HA 0.279 4.619 4.340 0.000 0.000 0.282 667 Q C 0.732 176.753 176.000 0.035 0.000 1.044 667 Q CA -0.598 55.214 55.803 0.015 0.000 0.813 667 Q CB 2.163 30.899 28.738 -0.004 0.000 1.428 667 Q HN 0.090 nan 8.270 nan 0.000 0.402 668 T N -3.520 111.055 114.554 0.035 0.000 3.234 668 T HA 0.085 4.435 4.350 0.000 0.000 0.235 668 T C 0.785 175.527 174.700 0.069 0.000 0.971 668 T CA 0.206 62.341 62.100 0.059 0.000 1.292 668 T CB -0.253 68.640 68.868 0.041 0.000 0.994 668 T HN 0.439 nan 8.240 nan 0.000 0.412 669 T N 4.540 119.118 114.554 0.039 0.000 2.784 669 T HA 0.348 4.698 4.350 0.000 0.000 0.291 669 T C 0.088 174.785 174.700 -0.006 0.000 0.942 669 T CA -0.322 61.794 62.100 0.026 0.000 1.161 669 T CB -0.196 68.681 68.868 0.015 0.000 0.885 669 T HN 0.212 nan 8.240 nan 0.000 0.534 670 I N 4.123 124.670 120.570 -0.039 0.000 2.529 670 I HA 0.130 4.300 4.170 0.000 0.000 0.284 670 I C 0.983 177.059 176.117 -0.069 0.000 1.082 670 I CA -0.094 61.150 61.300 -0.095 0.000 1.406 670 I CB 0.447 38.313 38.000 -0.222 0.000 1.405 670 I HN 0.694 nan 8.210 nan 0.000 0.548 671 M N 5.153 124.713 119.600 -0.067 0.000 3.346 671 M HA 0.175 4.655 4.480 0.000 0.000 0.240 671 M C 0.074 176.335 176.300 -0.066 0.000 1.190 671 M CA 0.146 55.412 55.300 -0.057 0.000 1.192 671 M CB 0.163 32.731 32.600 -0.054 0.000 1.182 671 M HN 0.682 nan 8.290 nan 0.000 0.570 672 T N -1.441 113.068 114.554 -0.075 0.000 2.853 672 T HA 0.250 4.600 4.350 0.000 0.000 0.311 672 T C 0.616 175.255 174.700 -0.101 0.000 1.307 672 T CA -0.659 61.388 62.100 -0.088 0.000 1.019 672 T CB 0.965 69.743 68.868 -0.151 0.000 1.264 672 T HN 0.599 nan 8.240 nan 0.000 0.497 673 H N 1.692 120.736 119.070 -0.042 0.000 2.551 673 H HA 0.237 4.793 4.556 0.000 0.000 0.266 673 H C 0.081 175.397 175.328 -0.020 0.000 0.977 673 H CA 0.253 56.284 56.048 -0.028 0.000 1.163 673 H CB -0.022 29.728 29.762 -0.020 0.000 1.381 673 H HN 0.564 nan 8.280 nan 0.000 0.581 674 N N -0.142 118.325 118.700 -0.388 0.000 3.185 674 N HA 0.164 4.904 4.740 0.000 0.000 0.238 674 N C -1.494 173.890 175.510 -0.210 0.000 1.451 674 N CA -0.827 52.102 53.050 -0.203 0.000 0.888 674 N CB 0.677 39.105 38.487 -0.098 0.000 1.413 674 N HN 0.051 nan 8.380 nan 0.000 0.511 675 L N 0.594 121.744 121.223 -0.121 0.000 2.701 675 L HA 0.553 4.893 4.340 0.000 0.000 0.237 675 L C 0.994 177.814 176.870 -0.084 0.000 1.204 675 L CA -0.389 54.393 54.840 -0.098 0.000 1.109 675 L CB 0.147 42.173 42.059 -0.055 0.000 1.409 675 L HN 0.902 nan 8.230 nan 0.000 0.428 676 A N 1.644 124.401 122.820 -0.106 0.000 2.123 676 A HA 0.211 4.531 4.320 0.000 0.000 0.214 676 A C 0.882 178.402 177.584 -0.107 0.000 1.152 676 A CA 0.429 52.407 52.037 -0.099 0.000 0.728 676 A CB 0.095 19.051 19.000 -0.074 0.000 0.814 676 A HN 0.451 nan 8.150 nan 0.000 0.464 677 L N 0.679 121.860 121.223 -0.069 0.000 2.307 677 L HA 0.410 4.750 4.340 0.000 0.000 0.282 677 L C -0.458 176.397 176.870 -0.026 0.000 1.051 677 L CA -0.645 54.188 54.840 -0.013 0.000 0.804 677 L CB 1.584 43.659 42.059 0.027 0.000 1.197 677 L HN 0.154 nan 8.230 nan 0.000 0.431 678 I N 3.102 123.636 120.570 -0.060 0.000 2.556 678 I HA 0.111 4.281 4.170 0.000 0.000 0.284 678 I C 0.381 176.571 176.117 0.122 0.000 1.114 678 I CA 0.419 61.629 61.300 -0.150 0.000 1.418 678 I CB 0.867 38.518 38.000 -0.581 0.000 1.394 678 I HN 0.586 nan 8.210 nan 0.000 0.552 679 M N 0.000 119.765 119.600 0.275 0.000 2.572 679 M HA 0.000 4.480 4.480 0.000 0.000 0.227 679 M CA 0.000 55.522 55.300 0.370 0.000 0.988 679 M CB 0.000 32.741 32.600 0.235 0.000 1.302 679 M HN 0.000 nan 8.290 nan 0.000 0.411