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_F 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 0.000 176.326 176.300 0.043 0.000 0.893 513 R CA 0.000 56.117 56.100 0.029 0.000 0.921 513 R CB 0.000 30.311 30.300 0.019 0.000 0.687 514 V N -0.983 118.957 119.914 0.043 0.000 3.686 514 V HA 0.170 4.290 4.120 -0.000 0.000 0.526 514 V C 0.698 176.831 176.094 0.065 0.000 0.682 514 V CA 1.602 63.928 62.300 0.043 0.000 2.084 514 V CB -1.580 30.263 31.823 0.033 0.000 2.493 514 V HN 2.418 nan 8.190 nan 0.000 0.515 515 S N -0.631 115.095 115.700 0.042 0.000 6.075 515 S HA 0.484 4.954 4.470 -0.000 0.000 0.116 515 S C 0.609 175.213 174.600 0.006 0.000 1.284 515 S CA 1.448 59.669 58.200 0.035 0.000 1.186 515 S CB 0.548 63.746 63.200 -0.004 0.000 1.959 515 S HN 2.458 nan 8.310 nan 0.000 0.634 516 D N -0.330 120.059 120.400 -0.019 0.000 3.825 516 D HA -0.174 4.466 4.640 -0.000 0.000 0.207 516 D C 1.107 177.392 176.300 -0.024 0.000 0.898 516 D CA 1.971 55.961 54.000 -0.017 0.000 2.224 516 D CB -1.742 39.057 40.800 -0.001 0.000 1.182 516 D HN 0.402 nan 8.370 nan 0.000 0.500 517 T N 0.556 115.101 114.554 -0.014 0.000 2.833 517 T HA -0.070 4.280 4.350 -0.000 0.000 0.269 517 T C 1.667 176.349 174.700 -0.030 0.000 1.054 517 T CA 2.503 64.595 62.100 -0.012 0.000 1.135 517 T CB -0.365 68.504 68.868 0.002 0.000 0.869 517 T HN 0.376 nan 8.240 nan 0.000 0.466 518 T N 1.632 116.151 114.554 -0.057 0.000 2.746 518 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 518 T C 2.134 176.705 174.700 -0.215 0.000 1.039 518 T CA 0.893 62.908 62.100 -0.142 0.000 1.142 518 T CB -0.509 68.225 68.868 -0.224 0.000 0.866 518 T HN 0.161 nan 8.240 nan 0.000 0.444 519 V N 1.533 121.348 119.914 -0.166 0.000 2.282 519 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 519 V C 2.669 178.677 176.094 -0.142 0.000 1.057 519 V CA 1.807 64.011 62.300 -0.160 0.000 1.032 519 V CB -0.612 31.155 31.823 -0.093 0.000 0.645 519 V HN 0.373 nan 8.190 nan 0.000 0.447 520 R N -0.190 120.256 120.500 -0.089 0.000 2.080 520 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 520 R C 2.392 178.656 176.300 -0.061 0.000 1.137 520 R CA 2.226 58.289 56.100 -0.062 0.000 0.943 520 R CB -0.276 30.010 30.300 -0.022 0.000 0.846 520 R HN 0.637 nan 8.270 nan 0.000 0.431 521 E N 0.104 120.286 120.200 -0.029 0.000 2.058 521 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 521 E C 2.116 178.718 176.600 0.003 0.000 0.997 521 E CA 1.618 58.054 56.400 0.061 0.000 0.801 521 E CB -0.166 29.642 29.700 0.180 0.000 0.746 521 E HN 0.403 nan 8.360 nan 0.000 0.450 522 I N 0.872 121.292 120.570 -0.249 0.000 2.226 522 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 522 I C 2.438 178.421 176.117 -0.223 0.000 1.100 522 I CA 1.126 62.155 61.300 -0.452 0.000 1.374 522 I CB -0.308 37.283 38.000 -0.681 0.000 1.057 522 I HN 0.117 nan 8.210 nan 0.000 0.413 523 T N 0.044 114.447 114.554 -0.251 0.000 2.708 523 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 523 T C 1.752 176.129 174.700 -0.538 0.000 1.037 523 T CA 1.347 63.201 62.100 -0.410 0.000 1.146 523 T CB -0.241 68.402 68.868 -0.375 0.000 0.865 523 T HN 0.400 nan 8.240 nan 0.000 0.435 524 E N -0.327 119.726 120.200 -0.244 0.000 2.110 524 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 524 E C 1.890 178.503 176.600 0.022 0.000 0.988 524 E CA 0.909 57.259 56.400 -0.084 0.000 0.804 524 E CB -0.185 29.529 29.700 0.024 0.000 0.745 524 E HN 0.608 nan 8.360 nan 0.000 0.458 525 W N 1.399 122.632 121.300 -0.112 0.000 2.338 525 W HA -0.185 4.475 4.660 -0.000 0.000 0.304 525 W C 1.798 178.289 176.519 -0.047 0.000 1.212 525 W CA 1.295 58.612 57.345 -0.048 0.000 1.264 525 W CB -0.114 29.321 29.460 -0.042 0.000 1.142 525 W HN -0.020 nan 8.180 nan 0.000 0.512 526 L N -1.007 120.346 121.223 0.216 0.000 2.093 526 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 526 L C 2.280 179.228 176.870 0.130 0.000 1.085 526 L CA 1.371 56.311 54.840 0.165 0.000 0.755 526 L CB -1.022 41.095 42.059 0.097 0.000 0.904 526 L HN 0.126 nan 8.230 nan 0.000 0.435 527 Y N -1.689 118.616 120.300 0.008 0.000 2.263 527 Y HA -0.248 4.302 4.550 0.000 0.000 0.292 527 Y C 2.760 178.600 175.900 -0.099 0.000 1.130 527 Y CA 0.167 58.246 58.100 -0.034 0.000 1.179 527 Y CB -0.084 38.368 38.460 -0.012 0.000 0.998 527 Y HN 0.183 nan 8.280 nan 0.000 0.532 528 M N 1.222 120.828 119.600 0.010 0.000 2.086 528 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 528 M C 1.928 178.102 176.300 -0.209 0.000 1.067 528 M CA 1.816 57.044 55.300 -0.120 0.000 1.116 528 M CB -0.715 31.778 32.600 -0.177 0.000 1.348 528 M HN 0.317 nan 8.290 nan 0.000 0.407 529 E N -0.116 119.882 120.200 -0.336 0.000 2.058 529 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 529 E C 1.887 178.408 176.600 -0.131 0.000 0.997 529 E CA 1.661 57.894 56.400 -0.278 0.000 0.801 529 E CB -0.101 29.361 29.700 -0.397 0.000 0.746 529 E HN 0.616 nan 8.360 nan 0.000 0.450 530 A N 1.323 124.071 122.820 -0.121 0.000 1.908 530 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 530 A C 2.071 179.515 177.584 -0.233 0.000 1.181 530 A CA 1.870 53.780 52.037 -0.212 0.000 0.627 530 A CB -0.645 18.328 19.000 -0.046 0.000 0.818 530 A HN 0.482 nan 8.150 nan 0.000 0.445 531 E N -0.057 120.054 120.200 -0.148 0.000 2.051 531 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 531 E C 1.976 178.478 176.600 -0.164 0.000 0.991 531 E CA 1.167 57.484 56.400 -0.139 0.000 0.799 531 E CB -0.248 29.393 29.700 -0.098 0.000 0.748 531 E HN 0.624 nan 8.360 nan 0.000 0.449 532 L N 0.389 121.517 121.223 -0.159 0.000 2.013 532 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 532 L C 2.623 179.323 176.870 -0.284 0.000 1.073 532 L CA 0.686 55.427 54.840 -0.165 0.000 0.753 532 L CB -0.490 41.522 42.059 -0.079 0.000 0.890 532 L HN 0.290 nan 8.230 nan 0.000 0.432 533 L N -0.264 120.747 121.223 -0.354 0.000 2.017 533 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 533 L C 2.177 178.825 176.870 -0.370 0.000 1.073 533 L CA 1.767 56.299 54.840 -0.514 0.000 0.745 533 L CB -1.203 40.450 42.059 -0.677 0.000 0.894 533 L HN 0.270 nan 8.230 nan 0.000 0.432 534 D N -0.657 119.592 120.400 -0.251 0.000 2.350 534 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 534 D C 1.805 178.025 176.300 -0.133 0.000 0.968 534 D CA 1.079 55.010 54.000 -0.115 0.000 0.894 534 D CB 0.194 40.945 40.800 -0.081 0.000 0.909 534 D HN 0.322 nan 8.370 nan 0.000 0.520 535 A N -0.410 122.298 122.820 -0.186 0.000 2.348 535 A HA 0.467 4.787 4.320 -0.000 0.000 0.224 535 A C 1.673 179.138 177.584 -0.199 0.000 1.227 535 A CA 0.634 52.579 52.037 -0.154 0.000 0.885 535 A CB 0.029 18.951 19.000 -0.130 0.000 0.933 535 A HN 0.154 nan 8.150 nan 0.000 0.506 536 G N 0.201 108.789 108.800 -0.354 0.000 2.198 536 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 536 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 536 G C 0.190 174.773 174.900 -0.529 0.000 1.025 536 G CA 0.594 45.375 45.100 -0.531 0.000 0.769 536 G HN 0.536 nan 8.290 nan 0.000 0.507 537 K N 0.189 120.315 120.400 -0.456 0.000 2.518 537 K HA 0.370 4.690 4.320 -0.000 0.000 0.244 537 K C 1.004 177.506 176.600 -0.163 0.000 1.232 537 K CA -0.505 55.650 56.287 -0.221 0.000 1.189 537 K CB -0.069 32.352 32.500 -0.131 0.000 1.737 537 K HN 0.506 nan 8.250 nan 0.000 0.333 538 Y N -0.162 120.151 120.300 0.023 0.000 2.200 538 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 538 Y C 2.537 178.527 175.900 0.149 0.000 1.137 538 Y CA 0.883 59.020 58.100 0.061 0.000 1.163 538 Y CB 0.015 38.468 38.460 -0.011 0.000 0.988 538 Y HN 0.282 nan 8.280 nan 0.000 0.518 539 R N 1.190 121.825 120.500 0.225 0.000 2.081 539 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 539 R C 1.734 178.107 176.300 0.121 0.000 1.131 539 R CA 1.900 58.092 56.100 0.153 0.000 0.960 539 R CB -0.505 29.851 30.300 0.093 0.000 0.856 539 R HN 0.389 nan 8.270 nan 0.000 0.436 540 E N -1.407 118.847 120.200 0.091 0.000 2.106 540 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 540 E C 1.691 178.334 176.600 0.071 0.000 0.984 540 E CA 1.243 57.672 56.400 0.049 0.000 0.806 540 E CB -0.367 29.340 29.700 0.010 0.000 0.750 540 E HN 0.465 nan 8.360 nan 0.000 0.458 541 W N 1.345 122.609 121.300 -0.060 0.000 2.363 541 W HA -0.178 4.482 4.660 0.000 0.000 0.296 541 W C 1.951 178.474 176.519 0.008 0.000 1.212 541 W CA 0.782 58.091 57.345 -0.060 0.000 1.260 541 W CB -0.159 29.255 29.460 -0.075 0.000 1.131 541 W HN 0.048 nan 8.180 nan 0.000 0.530 542 L N 1.683 123.046 121.223 0.233 0.000 2.127 542 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 542 L C 2.434 179.230 176.870 -0.123 0.000 1.089 542 L CA 2.370 57.237 54.840 0.046 0.000 0.757 542 L CB -1.242 40.929 42.059 0.186 0.000 0.899 542 L HN 0.091 nan 8.230 nan 0.000 0.434 543 A N -1.097 121.678 122.820 -0.076 0.000 2.125 543 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 543 A C 2.068 179.593 177.584 -0.097 0.000 1.156 543 A CA 1.387 53.384 52.037 -0.067 0.000 0.671 543 A CB -0.739 18.244 19.000 -0.029 0.000 0.794 543 A HN 0.506 nan 8.150 nan 0.000 0.459 544 L N -0.128 120.965 121.223 -0.216 0.000 2.558 544 L HA 0.093 4.432 4.340 -0.000 0.000 0.225 544 L C 0.759 177.570 176.870 -0.097 0.000 1.128 544 L CA -0.104 54.663 54.840 -0.121 0.000 0.868 544 L CB -0.239 41.664 42.059 -0.259 0.000 1.006 544 L HN 0.364 nan 8.230 nan 0.000 0.454 545 V N -4.197 115.578 119.914 -0.231 0.000 2.834 545 V HA 0.475 4.595 4.120 -0.000 0.000 0.313 545 V C 0.223 176.285 176.094 -0.054 0.000 1.060 545 V CA -0.508 61.698 62.300 -0.156 0.000 0.989 545 V CB 1.747 33.423 31.823 -0.245 0.000 1.041 545 V HN -0.108 nan 8.190 nan 0.000 0.459 546 T N 1.675 116.220 114.554 -0.015 0.000 2.899 546 T HA 0.317 4.667 4.350 -0.000 0.000 0.284 546 T C 0.942 175.647 174.700 0.009 0.000 1.004 546 T CA 0.085 62.187 62.100 0.002 0.000 1.043 546 T CB 1.337 70.212 68.868 0.012 0.000 1.013 546 T HN 0.989 nan 8.240 nan 0.000 0.518 547 E N 1.142 121.347 120.200 0.009 0.000 2.153 547 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 547 E C 1.179 177.791 176.600 0.021 0.000 0.988 547 E CA 1.030 57.438 56.400 0.013 0.000 0.811 547 E CB -0.013 29.692 29.700 0.009 0.000 0.746 547 E HN 0.641 nan 8.360 nan 0.000 0.466 548 D N 0.697 121.111 120.400 0.022 0.000 2.460 548 D HA 0.011 4.651 4.640 -0.000 0.000 0.229 548 D C 0.231 176.557 176.300 0.043 0.000 1.170 548 D CA -0.512 53.505 54.000 0.028 0.000 0.827 548 D CB -0.506 40.306 40.800 0.020 0.000 0.973 548 D HN 0.083 nan 8.370 nan 0.000 0.496 549 L N 1.265 122.521 121.223 0.054 0.000 2.615 549 L HA 0.044 4.384 4.340 -0.000 0.000 0.284 549 L C -0.106 176.827 176.870 0.106 0.000 1.237 549 L CA 0.465 55.357 54.840 0.086 0.000 0.905 549 L CB 0.664 42.785 42.059 0.103 0.000 1.149 549 L HN 0.046 nan 8.230 nan 0.000 0.499 550 S N 4.886 120.658 115.700 0.120 0.000 2.552 550 S HA 0.437 4.907 4.470 -0.000 0.000 0.314 550 S C -1.263 173.450 174.600 0.187 0.000 1.099 550 S CA -0.538 57.740 58.200 0.131 0.000 1.070 550 S CB 0.416 63.663 63.200 0.078 0.000 0.998 550 S HN 0.591 nan 8.310 nan 0.000 0.474 551 Y N 5.576 125.938 120.300 0.104 0.000 2.338 551 Y HA 0.602 5.152 4.550 -0.000 0.000 0.328 551 Y C -0.635 175.328 175.900 0.105 0.000 0.965 551 Y CA -0.643 57.535 58.100 0.131 0.000 1.208 551 Y CB 1.249 39.819 38.460 0.185 0.000 1.132 551 Y HN 0.627 nan 8.280 nan 0.000 0.469 552 V N 5.523 125.401 119.914 -0.061 0.000 2.789 552 V HA 0.805 4.925 4.120 -0.000 0.000 0.311 552 V C -2.000 174.080 176.094 -0.023 0.000 1.073 552 V CA -0.646 61.674 62.300 0.034 0.000 0.921 552 V CB 2.030 33.880 31.823 0.045 0.000 1.009 552 V HN 0.438 nan 8.190 nan 0.000 0.426 553 V N 6.461 126.424 119.914 0.081 0.000 2.340 553 V HA 0.471 4.591 4.120 -0.000 0.000 0.277 553 V C -2.423 173.742 176.094 0.120 0.000 1.017 553 V CA -1.485 60.879 62.300 0.107 0.000 0.820 553 V CB 1.228 33.162 31.823 0.185 0.000 1.028 553 V HN 0.889 nan 8.190 nan 0.000 0.436 554 P HA 0.339 nan 4.420 nan 0.000 0.274 554 P C -0.241 177.067 177.300 0.014 0.000 1.237 554 P CA -0.190 62.920 63.100 0.017 0.000 0.793 554 P CB 0.904 32.611 31.700 0.011 0.000 0.977 555 I N 1.694 122.179 120.570 -0.142 0.000 2.440 555 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 555 I C 0.996 177.095 176.117 -0.029 0.000 0.995 555 I CA -0.315 60.875 61.300 -0.182 0.000 1.306 555 I CB 0.688 38.485 38.000 -0.337 0.000 1.407 555 I HN 0.168 nan 8.210 nan 0.000 0.501 556 R N 4.469 124.991 120.500 0.036 0.000 2.803 556 R HA 0.785 5.125 4.340 -0.000 0.000 0.276 556 R C -1.245 175.073 176.300 0.030 0.000 0.978 556 R CA -0.886 55.232 56.100 0.030 0.000 0.939 556 R CB 2.571 32.896 30.300 0.042 0.000 1.179 556 R HN 0.519 nan 8.270 nan 0.000 0.472 557 V N -1.878 118.046 119.914 0.017 0.000 2.876 557 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 557 V C -0.106 175.996 176.094 0.014 0.000 1.085 557 V CA -0.921 61.389 62.300 0.016 0.000 0.945 557 V CB 2.006 33.834 31.823 0.008 0.000 1.017 557 V HN 0.683 nan 8.190 nan 0.000 0.428 558 T N 5.144 119.706 114.554 0.014 0.000 2.853 558 T HA 0.432 4.782 4.350 -0.000 0.000 0.298 558 T C 0.014 174.719 174.700 0.008 0.000 0.978 558 T CA 0.092 62.199 62.100 0.011 0.000 1.152 558 T CB -0.146 68.728 68.868 0.010 0.000 0.914 558 T HN 0.777 nan 8.240 nan 0.000 0.539 559 R N 1.874 122.378 120.500 0.007 0.000 2.808 559 R HA 0.297 4.637 4.340 -0.000 0.000 0.272 559 R C -0.035 176.268 176.300 0.005 0.000 0.995 559 R CA -1.131 54.972 56.100 0.006 0.000 0.917 559 R CB 1.563 31.866 30.300 0.005 0.000 1.217 559 R HN 0.715 nan 8.270 nan 0.000 0.471 560 E N 2.042 122.245 120.200 0.004 0.000 2.458 560 E HA -0.127 4.223 4.350 -0.000 0.000 0.264 560 E C 0.401 177.003 176.600 0.004 0.000 1.097 560 E CA 0.108 56.510 56.400 0.004 0.000 0.973 560 E CB 0.912 30.613 29.700 0.003 0.000 0.963 560 E HN 0.606 nan 8.360 nan 0.000 0.451 561 R N 1.433 121.935 120.500 0.004 0.000 2.127 561 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 561 R C 2.031 178.333 176.300 0.004 0.000 1.134 561 R CA 1.958 58.060 56.100 0.004 0.000 0.975 561 R CB -0.039 30.263 30.300 0.004 0.000 0.865 561 R HN 0.747 nan 8.270 nan 0.000 0.447 562 E N 0.112 120.314 120.200 0.003 0.000 2.153 562 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 562 E C -0.044 176.558 176.600 0.003 0.000 0.988 562 E CA 0.524 56.926 56.400 0.003 0.000 0.811 562 E CB -0.056 29.645 29.700 0.002 0.000 0.746 562 E HN 0.453 nan 8.360 nan 0.000 0.466 563 A N 0.486 123.308 122.820 0.003 0.000 2.565 563 A HA -0.025 4.295 4.320 -0.000 0.000 0.237 563 A C 1.354 178.939 177.584 0.003 0.000 1.053 563 A CA -0.057 51.981 52.037 0.003 0.000 0.755 563 A CB 0.668 19.670 19.000 0.003 0.000 0.980 563 A HN 0.104 nan 8.150 nan 0.000 0.506 564 V N 2.054 121.969 119.914 0.002 0.000 2.427 564 V HA -0.030 4.090 4.120 -0.000 0.000 0.248 564 V C 1.431 177.527 176.094 0.003 0.000 1.051 564 V CA 2.405 64.706 62.300 0.002 0.000 1.048 564 V CB -0.654 31.170 31.823 0.001 0.000 0.666 564 V HN 1.017 nan 8.190 nan 0.000 0.456 565 T N -0.868 113.688 114.554 0.002 0.000 2.889 565 T HA 0.365 4.715 4.350 -0.000 0.000 0.315 565 T C -0.712 173.990 174.700 0.003 0.000 1.291 565 T CA -0.069 62.033 62.100 0.003 0.000 1.028 565 T CB 1.833 70.702 68.868 0.002 0.000 1.235 565 T HN 0.416 nan 8.240 nan 0.000 0.491 566 D N 1.698 122.101 120.400 0.005 0.000 2.431 566 D HA 0.200 4.840 4.640 -0.000 0.000 0.213 566 D C 0.297 176.600 176.300 0.004 0.000 1.130 566 D CA -0.034 53.969 54.000 0.005 0.000 0.834 566 D CB 0.053 40.859 40.800 0.009 0.000 0.985 566 D HN 0.304 nan 8.370 nan 0.000 0.504 567 V N 1.480 121.395 119.914 0.002 0.000 2.461 567 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 567 V C 0.658 176.746 176.094 -0.010 0.000 1.047 567 V CA -0.915 61.384 62.300 -0.002 0.000 0.955 567 V CB 1.663 33.486 31.823 0.000 0.000 0.988 567 V HN -0.011 nan 8.190 nan 0.000 0.471 568 V N 5.230 125.131 119.914 -0.021 0.000 2.637 568 V HA 0.117 4.237 4.120 -0.000 0.000 0.296 568 V C 0.485 176.563 176.094 -0.026 0.000 1.046 568 V CA -0.226 62.057 62.300 -0.029 0.000 1.066 568 V CB 0.780 32.572 31.823 -0.051 0.000 0.968 568 V HN 0.900 nan 8.190 nan 0.000 0.483 569 E N 2.807 122.995 120.200 -0.019 0.000 2.197 569 E HA 0.526 4.876 4.350 -0.000 0.000 0.281 569 E C 0.976 177.567 176.600 -0.016 0.000 0.995 569 E CA 0.316 56.708 56.400 -0.014 0.000 0.808 569 E CB 1.411 31.106 29.700 -0.009 0.000 1.093 569 E HN 0.970 nan 8.360 nan 0.000 0.394 570 G N 2.381 111.173 108.800 -0.013 0.000 2.199 570 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 570 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 570 G C -0.112 174.779 174.900 -0.016 0.000 0.982 570 G CA 0.474 45.567 45.100 -0.011 0.000 0.632 570 G HN 0.410 nan 8.290 nan 0.000 0.529 571 M N 0.296 119.878 119.600 -0.030 0.000 2.484 571 M HA 0.812 5.292 4.480 -0.000 0.000 0.289 571 M C -0.619 175.635 176.300 -0.076 0.000 1.206 571 M CA -0.484 54.789 55.300 -0.045 0.000 0.892 571 M CB 2.090 34.657 32.600 -0.054 0.000 1.712 571 M HN 0.218 nan 8.290 nan 0.000 0.462 572 T N 0.923 115.424 114.554 -0.089 0.000 2.843 572 T HA 0.445 4.795 4.350 -0.000 0.000 0.302 572 T C 0.098 174.722 174.700 -0.126 0.000 1.232 572 T CA -0.420 61.621 62.100 -0.098 0.000 1.009 572 T CB 0.965 69.826 68.868 -0.012 0.000 1.254 572 T HN 0.673 nan 8.240 nan 0.000 0.504 573 H N 0.955 120.047 119.070 0.036 0.000 2.512 573 H HA 0.364 4.920 4.556 -0.000 0.000 0.279 573 H C 0.443 175.803 175.328 0.054 0.000 0.999 573 H CA 0.700 56.771 56.048 0.038 0.000 1.283 573 H CB 0.379 30.163 29.762 0.036 0.000 1.421 573 H HN 0.336 nan 8.280 nan 0.000 0.554 574 M N 0.400 120.105 119.600 0.175 0.000 2.389 574 M HA 0.135 4.615 4.480 -0.000 0.000 0.291 574 M C -2.101 174.295 176.300 0.161 0.000 1.128 574 M CA -0.442 54.958 55.300 0.168 0.000 0.942 574 M CB 2.556 35.291 32.600 0.224 0.000 1.783 574 M HN -0.146 nan 8.290 nan 0.000 0.501 575 D N 2.863 123.349 120.400 0.144 0.000 2.527 575 D HA 0.311 4.951 4.640 -0.000 0.000 0.242 575 D C -1.802 174.577 176.300 0.131 0.000 1.285 575 D CA -0.075 54.003 54.000 0.130 0.000 0.886 575 D CB 0.997 41.845 40.800 0.080 0.000 1.402 575 D HN 0.524 nan 8.370 nan 0.000 0.528 576 D N 1.060 121.572 120.400 0.186 0.000 2.229 576 D HA 0.375 5.015 4.640 -0.000 0.000 0.249 576 D C 0.198 176.588 176.300 0.150 0.000 1.027 576 D CA -0.146 53.945 54.000 0.151 0.000 0.923 576 D CB 1.682 42.567 40.800 0.143 0.000 1.174 576 D HN 0.397 nan 8.370 nan 0.000 0.443 577 D N -1.054 119.411 120.400 0.108 0.000 2.666 577 D HA 0.474 5.114 4.640 -0.000 0.000 0.252 577 D C 0.686 177.040 176.300 0.090 0.000 1.143 577 D CA -0.739 53.320 54.000 0.098 0.000 1.096 577 D CB 0.103 40.945 40.800 0.070 0.000 1.260 577 D HN 0.195 nan 8.370 nan 0.000 0.633 578 A N -0.391 122.472 122.820 0.072 0.000 1.933 578 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 578 A C 1.538 179.154 177.584 0.054 0.000 1.175 578 A CA 1.793 53.867 52.037 0.061 0.000 0.628 578 A CB -0.823 18.202 19.000 0.042 0.000 0.814 578 A HN 0.532 nan 8.150 nan 0.000 0.444 579 D N -0.095 120.332 120.400 0.045 0.000 2.117 579 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 579 D C 2.505 178.826 176.300 0.036 0.000 0.982 579 D CA 1.809 55.830 54.000 0.036 0.000 0.828 579 D CB -0.318 40.500 40.800 0.030 0.000 0.967 579 D HN 0.580 nan 8.370 nan 0.000 0.464 580 S N -0.255 115.469 115.700 0.041 0.000 2.414 580 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 580 S C 1.912 176.531 174.600 0.031 0.000 1.022 580 S CA 0.495 58.715 58.200 0.033 0.000 0.958 580 S CB -0.124 63.099 63.200 0.039 0.000 0.797 580 S HN 0.015 nan 8.310 nan 0.000 0.493 581 M N 2.304 121.936 119.600 0.053 0.000 2.175 581 M HA 0.112 4.592 4.480 -0.000 0.000 0.264 581 M C 2.054 178.400 176.300 0.077 0.000 1.063 581 M CA 1.560 56.902 55.300 0.070 0.000 1.119 581 M CB -0.868 31.817 32.600 0.143 0.000 1.377 581 M HN 0.518 nan 8.290 nan 0.000 0.415 582 E N -0.518 119.723 120.200 0.068 0.000 2.058 582 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 582 E C 2.115 178.730 176.600 0.026 0.000 0.997 582 E CA 1.803 58.235 56.400 0.054 0.000 0.801 582 E CB -0.298 29.427 29.700 0.042 0.000 0.746 582 E HN 0.565 nan 8.360 nan 0.000 0.450 583 M N 0.542 120.150 119.600 0.014 0.000 2.108 583 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 583 M C 2.455 178.738 176.300 -0.029 0.000 1.066 583 M CA 1.631 56.928 55.300 -0.004 0.000 1.107 583 M CB -0.260 32.339 32.600 -0.002 0.000 1.356 583 M HN 0.042 nan 8.290 nan 0.000 0.406 584 R N -0.536 119.941 120.500 -0.038 0.000 2.096 584 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 584 R C 1.925 178.145 176.300 -0.133 0.000 1.139 584 R CA 2.040 58.086 56.100 -0.091 0.000 0.952 584 R CB -0.284 29.954 30.300 -0.104 0.000 0.854 584 R HN 0.354 nan 8.270 nan 0.000 0.436 585 V N 0.912 120.781 119.914 -0.075 0.000 2.379 585 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 585 V C 2.276 178.337 176.094 -0.054 0.000 1.044 585 V CA 1.458 63.719 62.300 -0.065 0.000 1.036 585 V CB -0.321 31.547 31.823 0.074 0.000 0.664 585 V HN 0.323 nan 8.190 nan 0.000 0.453 586 L N -0.389 120.818 121.223 -0.027 0.000 2.127 586 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 586 L C 2.718 179.558 176.870 -0.050 0.000 1.089 586 L CA 1.647 56.472 54.840 -0.024 0.000 0.757 586 L CB -0.564 41.489 42.059 -0.009 0.000 0.899 586 L HN 0.248 nan 8.230 nan 0.000 0.434 587 R N 0.474 120.930 120.500 -0.073 0.000 2.073 587 R HA -0.163 4.176 4.340 -0.000 0.000 0.234 587 R C 2.261 178.485 176.300 -0.127 0.000 1.134 587 R CA 1.475 57.521 56.100 -0.091 0.000 0.952 587 R CB -0.281 29.961 30.300 -0.097 0.000 0.850 587 R HN 0.310 nan 8.270 nan 0.000 0.433 588 L N 0.486 121.606 121.223 -0.171 0.000 2.362 588 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 588 L C 1.518 178.315 176.870 -0.122 0.000 1.134 588 L CA 1.128 55.847 54.840 -0.202 0.000 0.807 588 L CB -0.158 41.673 42.059 -0.381 0.000 0.927 588 L HN 0.247 nan 8.230 nan 0.000 0.447 589 E N -0.715 119.434 120.200 -0.084 0.000 2.479 589 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 589 E C 0.981 177.536 176.600 -0.074 0.000 1.049 589 E CA 0.205 56.574 56.400 -0.053 0.000 0.870 589 E CB 0.190 29.880 29.700 -0.017 0.000 0.944 589 E HN 0.496 nan 8.360 nan 0.000 0.492 590 T N -1.252 113.247 114.554 -0.092 0.000 2.754 590 T HA 0.125 4.475 4.350 -0.000 0.000 0.286 590 T C 0.829 175.371 174.700 -0.263 0.000 0.997 590 T CA -0.491 61.548 62.100 -0.102 0.000 0.982 590 T CB 1.036 69.908 68.868 0.006 0.000 1.027 590 T HN -0.074 nan 8.240 nan 0.000 0.529 591 E N -0.365 119.532 120.200 -0.505 0.000 2.437 591 E HA 0.122 4.472 4.350 -0.000 0.000 0.189 591 E C -0.466 175.433 176.600 -1.169 0.000 1.054 591 E CA 0.060 55.976 56.400 -0.808 0.000 0.874 591 E CB -0.059 29.080 29.700 -0.934 0.000 1.011 591 E HN 0.738 nan 8.360 nan 0.000 0.474 592 Y N -1.199 118.747 120.300 -0.590 0.000 2.738 592 Y HA 0.357 4.907 4.550 -0.000 0.000 0.249 592 Y C 0.533 175.673 175.900 -1.267 0.000 1.157 592 Y CA -0.668 56.713 58.100 -1.198 0.000 1.189 592 Y CB 0.764 38.792 38.460 -0.719 0.000 1.262 592 Y HN -0.058 nan 8.280 nan 0.000 0.554 593 A N 0.220 122.668 122.820 -0.621 0.000 2.990 593 A HA 0.150 4.470 4.320 -0.000 0.000 0.282 593 A C 0.208 177.650 177.584 -0.236 0.000 1.688 593 A CA -0.546 51.270 52.037 -0.368 0.000 1.391 593 A CB -0.938 17.928 19.000 -0.223 0.000 1.112 593 A HN 0.775 nan 8.150 nan 0.000 0.588 594 W N 1.815 123.140 121.300 0.042 0.000 2.342 594 W HA -0.179 4.481 4.660 -0.000 0.000 0.297 594 W C 2.286 178.823 176.519 0.030 0.000 1.213 594 W CA 1.102 58.469 57.345 0.036 0.000 1.251 594 W CB -0.200 29.286 29.460 0.043 0.000 1.136 594 W HN 0.666 nan 8.180 nan 0.000 0.526 595 A N 0.269 123.221 122.820 0.220 0.000 1.986 595 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 595 A C 1.567 179.218 177.584 0.112 0.000 1.171 595 A CA 1.787 53.916 52.037 0.153 0.000 0.640 595 A CB -0.338 18.721 19.000 0.100 0.000 0.811 595 A HN 0.227 nan 8.150 nan 0.000 0.451 596 E N -0.650 119.588 120.200 0.062 0.000 2.887 596 E HA 0.157 4.507 4.350 -0.000 0.000 0.206 596 E C -1.212 175.412 176.600 0.041 0.000 0.983 596 E CA -0.038 56.387 56.400 0.041 0.000 1.141 596 E CB 0.492 30.184 29.700 -0.012 0.000 1.061 596 E HN 0.437 nan 8.360 nan 0.000 0.468 597 D N 1.309 121.754 120.400 0.076 0.000 2.323 597 D HA 0.250 4.890 4.640 -0.000 0.000 0.242 597 D C -2.698 173.695 176.300 0.156 0.000 1.347 597 D CA -1.820 52.225 54.000 0.075 0.000 0.988 597 D CB 1.631 42.426 40.800 -0.008 0.000 1.314 597 D HN -0.198 nan 8.370 nan 0.000 0.564 598 P HA 0.271 nan 4.420 nan 0.000 0.269 598 P C -2.516 174.829 177.300 0.075 0.000 1.209 598 P CA -1.017 62.130 63.100 0.078 0.000 0.776 598 P CB 0.090 31.831 31.700 0.068 0.000 0.876 599 P HA 0.038 nan 4.420 nan 0.000 0.271 599 P C -0.357 176.988 177.300 0.075 0.000 1.218 599 P CA 0.055 63.199 63.100 0.074 0.000 0.780 599 P CB 0.495 32.239 31.700 0.073 0.000 0.901 600 S N 1.983 117.733 115.700 0.083 0.000 2.573 600 S HA 0.151 4.621 4.470 -0.000 0.000 0.277 600 S C 0.475 175.120 174.600 0.076 0.000 1.346 600 S CA -0.207 58.041 58.200 0.080 0.000 1.034 600 S CB -0.038 63.207 63.200 0.075 0.000 0.879 600 S HN 0.294 nan 8.310 nan 0.000 0.528 601 R N 1.821 122.370 120.500 0.081 0.000 2.221 601 R HA 0.429 4.769 4.340 -0.000 0.000 0.327 601 R C -0.026 176.345 176.300 0.119 0.000 1.033 601 R CA -0.159 55.996 56.100 0.091 0.000 0.887 601 R CB 0.993 31.358 30.300 0.109 0.000 1.057 601 R HN 0.716 nan 8.270 nan 0.000 0.455 602 S N 1.920 117.683 115.700 0.105 0.000 2.599 602 S HA 0.742 5.212 4.470 -0.000 0.000 0.294 602 S C -0.772 173.885 174.600 0.095 0.000 1.094 602 S CA -1.065 57.205 58.200 0.116 0.000 0.931 602 S CB 2.416 65.669 63.200 0.088 0.000 1.093 602 S HN 0.556 nan 8.310 nan 0.000 0.488 603 R N 0.620 121.166 120.500 0.077 0.000 2.515 603 R HA 0.393 4.733 4.340 -0.000 0.000 0.291 603 R C -1.899 174.299 176.300 -0.170 0.000 1.046 603 R CA -0.397 55.629 56.100 -0.122 0.000 0.914 603 R CB 0.903 30.972 30.300 -0.385 0.000 1.191 603 R HN 0.892 nan 8.270 nan 0.000 0.435 604 H N 4.397 123.329 119.070 -0.230 0.000 2.911 604 H HA 0.202 4.758 4.556 -0.000 0.000 0.273 604 H C -0.815 174.379 175.328 -0.223 0.000 1.157 604 H CA 0.098 56.077 56.048 -0.115 0.000 1.402 604 H CB 0.026 29.759 29.762 -0.049 0.000 1.463 604 H HN 0.305 nan 8.280 nan 0.000 0.475 605 F N 2.719 122.723 119.950 0.089 0.000 2.413 605 F HA 0.237 4.764 4.527 0.000 0.000 0.359 605 F C 0.136 175.989 175.800 0.089 0.000 1.122 605 F CA -0.612 57.419 58.000 0.051 0.000 1.160 605 F CB 0.641 39.652 39.000 0.020 0.000 1.146 605 F HN 0.199 nan 8.300 nan 0.000 0.514 606 V N 3.396 123.454 119.914 0.239 0.000 2.334 606 V HA 0.532 4.652 4.120 -0.000 0.000 0.281 606 V C 0.062 176.313 176.094 0.262 0.000 1.016 606 V CA -0.467 61.987 62.300 0.257 0.000 0.832 606 V CB 1.326 33.342 31.823 0.322 0.000 0.999 606 V HN 0.896 nan 8.190 nan 0.000 0.439 607 T N 0.628 115.304 114.554 0.204 0.000 2.742 607 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 607 T C 0.150 174.927 174.700 0.127 0.000 1.025 607 T CA -0.684 61.515 62.100 0.165 0.000 1.020 607 T CB 1.457 70.396 68.868 0.119 0.000 1.317 607 T HN 0.609 nan 8.240 nan 0.000 0.538 608 N N -0.160 118.599 118.700 0.098 0.000 2.714 608 N HA -0.125 4.615 4.740 -0.000 0.000 0.252 608 N C -0.507 175.040 175.510 0.062 0.000 1.014 608 N CA 0.248 53.339 53.050 0.069 0.000 0.735 608 N CB -1.078 37.443 38.487 0.057 0.000 0.924 608 N HN 0.543 nan 8.380 nan 0.000 0.540 609 V N 1.112 121.065 119.914 0.065 0.000 2.470 609 V HA 0.127 4.247 4.120 -0.000 0.000 0.276 609 V C 0.921 177.021 176.094 0.010 0.000 1.040 609 V CA 0.382 62.703 62.300 0.035 0.000 1.008 609 V CB 0.850 32.679 31.823 0.010 0.000 0.990 609 V HN 0.208 nan 8.190 nan 0.000 0.477 610 R N 3.485 123.988 120.500 0.005 0.000 2.494 610 R HA 0.722 5.062 4.340 -0.000 0.000 0.305 610 R C -1.346 174.945 176.300 -0.015 0.000 0.959 610 R CA -0.539 55.560 56.100 -0.001 0.000 0.864 610 R CB 2.228 32.535 30.300 0.010 0.000 1.159 610 R HN 0.526 nan 8.270 nan 0.000 0.446 611 V N 2.146 122.047 119.914 -0.022 0.000 2.448 611 V HA 0.802 4.922 4.120 -0.000 0.000 0.295 611 V C -0.331 175.783 176.094 0.032 0.000 1.025 611 V CA -0.712 61.575 62.300 -0.022 0.000 0.859 611 V CB 1.600 33.368 31.823 -0.092 0.000 0.988 611 V HN 0.935 nan 8.190 nan 0.000 0.431 612 A N 2.859 125.724 122.820 0.073 0.000 2.430 612 A HA 0.894 5.214 4.320 -0.000 0.000 0.300 612 A C 0.137 177.810 177.584 0.149 0.000 1.124 612 A CA -0.512 51.578 52.037 0.088 0.000 0.766 612 A CB 1.577 20.601 19.000 0.041 0.000 1.328 612 A HN 0.913 nan 8.150 nan 0.000 0.424 613 T N -0.056 114.551 114.554 0.089 0.000 2.930 613 T HA 0.497 4.847 4.350 -0.000 0.000 0.306 613 T C 0.749 175.385 174.700 -0.106 0.000 1.045 613 T CA 0.187 62.259 62.100 -0.045 0.000 1.134 613 T CB 0.881 69.709 68.868 -0.068 0.000 0.961 613 T HN 1.230 nan 8.240 nan 0.000 0.545 614 G N 0.955 109.615 108.800 -0.233 0.000 2.510 614 G HA2 0.316 4.276 3.960 -0.000 0.000 0.280 614 G HA3 0.316 4.276 3.960 -0.000 0.000 0.280 614 G C 0.368 175.188 174.900 -0.134 0.000 1.386 614 G CA -0.658 44.344 45.100 -0.162 0.000 1.047 614 G HN 0.709 nan 8.290 nan 0.000 0.527 615 D N -0.669 119.671 120.400 -0.100 0.000 2.224 615 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 615 D C 1.102 177.351 176.300 -0.086 0.000 0.965 615 D CA 0.879 54.833 54.000 -0.076 0.000 0.852 615 D CB 0.191 40.959 40.800 -0.053 0.000 0.947 615 D HN 0.183 nan 8.370 nan 0.000 0.494 616 S N 0.538 116.171 115.700 -0.111 0.000 2.621 616 S HA 0.254 4.724 4.470 -0.000 0.000 0.302 616 S C 0.099 174.595 174.600 -0.174 0.000 1.093 616 S CA -0.974 57.158 58.200 -0.113 0.000 1.017 616 S CB 2.437 65.584 63.200 -0.089 0.000 1.077 616 S HN -0.042 nan 8.310 nan 0.000 0.517 617 E N 2.216 122.328 120.200 -0.146 0.000 2.418 617 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 617 E C 0.354 176.842 176.600 -0.188 0.000 1.070 617 E CA 0.560 56.856 56.400 -0.173 0.000 0.931 617 E CB 0.179 29.820 29.700 -0.097 0.000 0.954 617 E HN 0.927 nan 8.360 nan 0.000 0.439 618 D N 0.288 120.555 120.400 -0.222 0.000 2.946 618 D HA -0.227 4.413 4.640 -0.000 0.000 0.202 618 D C -0.712 175.502 176.300 -0.143 0.000 1.068 618 D CA 1.504 55.437 54.000 -0.112 0.000 1.011 618 D CB -0.934 39.839 40.800 -0.045 0.000 1.105 618 D HN 0.568 nan 8.370 nan 0.000 0.425 619 E N -0.705 119.282 120.200 -0.354 0.000 2.195 619 E HA 0.641 4.991 4.350 -0.000 0.000 0.271 619 E C -0.717 175.515 176.600 -0.614 0.000 0.923 619 E CA -0.712 55.520 56.400 -0.280 0.000 0.790 619 E CB 1.127 30.730 29.700 -0.162 0.000 1.155 619 E HN 0.068 nan 8.360 nan 0.000 0.402 620 F N 1.165 121.088 119.950 -0.045 0.000 2.556 620 F HA 0.351 4.878 4.527 -0.000 0.000 0.314 620 F C 0.084 175.824 175.800 -0.101 0.000 1.106 620 F CA -1.039 56.911 58.000 -0.082 0.000 0.911 620 F CB 1.610 40.526 39.000 -0.140 0.000 1.190 620 F HN 0.033 nan 8.300 nan 0.000 0.448 621 K N 2.807 123.254 120.400 0.077 0.000 2.276 621 K HA 0.626 4.946 4.320 -0.000 0.000 0.285 621 K C -1.164 175.450 176.600 0.023 0.000 1.062 621 K CA -0.550 55.753 56.287 0.027 0.000 0.918 621 K CB 1.627 34.133 32.500 0.010 0.000 1.055 621 K HN 0.337 nan 8.250 nan 0.000 0.477 622 V N 2.865 122.775 119.914 -0.007 0.000 2.483 622 V HA 0.272 4.392 4.120 -0.000 0.000 0.297 622 V C -0.496 175.598 176.094 -0.001 0.000 1.027 622 V CA -0.803 61.480 62.300 -0.027 0.000 0.855 622 V CB 1.881 33.653 31.823 -0.085 0.000 0.995 622 V HN 0.765 nan 8.190 nan 0.000 0.424 623 T N 3.374 117.933 114.554 0.007 0.000 2.824 623 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 623 T C -0.254 174.468 174.700 0.036 0.000 0.993 623 T CA -0.607 61.507 62.100 0.023 0.000 0.967 623 T CB 1.605 70.485 68.868 0.020 0.000 0.960 623 T HN 0.857 nan 8.240 nan 0.000 0.441 624 S N 2.720 118.455 115.700 0.057 0.000 2.564 624 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 624 S C -1.140 173.513 174.600 0.087 0.000 1.124 624 S CA -1.150 57.098 58.200 0.080 0.000 0.869 624 S CB 1.247 64.512 63.200 0.108 0.000 1.105 624 S HN 0.431 nan 8.310 nan 0.000 0.472 625 N N 0.836 119.593 118.700 0.095 0.000 2.479 625 N HA 0.595 5.335 4.740 -0.000 0.000 0.285 625 N C -1.147 174.437 175.510 0.124 0.000 1.075 625 N CA -0.466 52.639 53.050 0.092 0.000 0.967 625 N CB 1.209 39.742 38.487 0.077 0.000 1.137 625 N HN 0.710 nan 8.380 nan 0.000 0.472 626 L N 2.857 124.150 121.223 0.117 0.000 2.356 626 L HA 0.551 4.891 4.340 -0.000 0.000 0.277 626 L C -1.594 175.351 176.870 0.125 0.000 0.996 626 L CA -0.805 54.120 54.840 0.141 0.000 0.822 626 L CB 1.350 43.490 42.059 0.135 0.000 1.256 626 L HN 0.301 nan 8.230 nan 0.000 0.413 627 L N 6.436 127.765 121.223 0.176 0.000 2.319 627 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 627 L C -1.731 175.276 176.870 0.228 0.000 1.005 627 L CA -0.673 54.270 54.840 0.171 0.000 0.828 627 L CB 1.401 43.540 42.059 0.135 0.000 1.227 627 L HN 0.729 nan 8.230 nan 0.000 0.415 628 L N 6.430 127.720 121.223 0.111 0.000 2.280 628 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 628 L C -1.413 175.539 176.870 0.135 0.000 1.023 628 L CA -0.221 54.631 54.840 0.020 0.000 0.819 628 L CB 1.201 43.163 42.059 -0.162 0.000 1.212 628 L HN 0.644 nan 8.230 nan 0.000 0.420 629 Y N 5.729 126.087 120.300 0.097 0.000 2.342 629 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 629 Y C -0.437 175.508 175.900 0.075 0.000 1.067 629 Y CA -0.387 57.798 58.100 0.141 0.000 1.128 629 Y CB 0.792 39.396 38.460 0.240 0.000 1.200 629 Y HN 0.696 nan 8.280 nan 0.000 0.464 630 R N 4.093 124.387 120.500 -0.343 0.000 2.533 630 R HA 0.456 4.796 4.340 -0.000 0.000 0.288 630 R C -1.621 174.545 176.300 -0.223 0.000 1.039 630 R CA -0.401 55.596 56.100 -0.171 0.000 0.909 630 R CB 1.376 31.624 30.300 -0.087 0.000 1.195 630 R HN 0.877 nan 8.270 nan 0.000 0.438 631 T N 0.693 115.217 114.554 -0.050 0.000 2.916 631 T HA 0.666 5.016 4.350 -0.000 0.000 0.292 631 T C -0.452 174.286 174.700 0.062 0.000 1.055 631 T CA -0.993 61.120 62.100 0.022 0.000 1.009 631 T CB 2.160 71.081 68.868 0.088 0.000 1.118 631 T HN 0.525 nan 8.240 nan 0.000 0.497 632 R N 0.090 120.629 120.500 0.064 0.000 2.651 632 R HA 0.640 4.980 4.340 -0.000 0.000 0.278 632 R C 0.523 176.849 176.300 0.043 0.000 1.010 632 R CA -0.244 55.894 56.100 0.063 0.000 0.896 632 R CB 1.877 32.221 30.300 0.074 0.000 1.211 632 R HN 1.353 nan 8.270 nan 0.000 0.456 633 G N 2.088 110.913 108.800 0.040 0.000 2.601 633 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 633 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 633 G C 0.004 174.922 174.900 0.031 0.000 1.289 633 G CA 0.528 45.645 45.100 0.029 0.000 0.920 633 G HN 0.816 nan 8.290 nan 0.000 0.571 634 D N -0.776 119.638 120.400 0.023 0.000 2.395 634 D HA 0.273 4.913 4.640 -0.000 0.000 0.213 634 D C 1.032 177.347 176.300 0.026 0.000 1.110 634 D CA 0.412 54.427 54.000 0.025 0.000 0.835 634 D CB 0.198 41.010 40.800 0.020 0.000 0.965 634 D HN 0.767 nan 8.370 nan 0.000 0.505 635 V N 1.133 121.060 119.914 0.022 0.000 2.637 635 V HA 0.441 4.561 4.120 -0.000 0.000 0.296 635 V C 0.610 176.729 176.094 0.042 0.000 1.046 635 V CA -0.296 62.016 62.300 0.020 0.000 1.066 635 V CB 0.705 32.530 31.823 0.002 0.000 0.968 635 V HN 0.312 nan 8.190 nan 0.000 0.483 636 A N 5.196 128.043 122.820 0.045 0.000 3.077 636 A HA 0.537 4.857 4.320 -0.000 0.000 0.255 636 A C 0.437 178.079 177.584 0.097 0.000 1.728 636 A CA 0.530 52.611 52.037 0.073 0.000 1.383 636 A CB -0.571 18.465 19.000 0.061 0.000 1.097 636 A HN 1.002 nan 8.150 nan 0.000 0.634 637 T N -0.445 114.175 114.554 0.109 0.000 2.816 637 T HA 0.701 5.051 4.350 -0.000 0.000 0.299 637 T C -1.446 173.353 174.700 0.166 0.000 1.230 637 T CA -0.400 61.757 62.100 0.095 0.000 1.007 637 T CB 1.160 70.021 68.868 -0.011 0.000 1.289 637 T HN 0.973 nan 8.240 nan 0.000 0.508 638 Y N -0.436 119.819 120.300 -0.075 0.000 2.624 638 Y HA 0.764 5.313 4.550 -0.000 0.000 0.334 638 Y C -1.699 174.088 175.900 -0.189 0.000 1.155 638 Y CA -1.197 56.783 58.100 -0.200 0.000 1.046 638 Y CB 0.934 39.192 38.460 -0.337 0.000 1.316 638 Y HN 0.383 nan 8.280 nan 0.000 0.457 639 D N 1.393 121.705 120.400 -0.146 0.000 2.342 639 D HA 0.614 5.254 4.640 -0.000 0.000 0.243 639 D C -1.186 175.066 176.300 -0.080 0.000 1.019 639 D CA -0.493 53.423 54.000 -0.140 0.000 0.864 639 D CB 2.794 43.538 40.800 -0.093 0.000 1.315 639 D HN 0.493 nan 8.370 nan 0.000 0.468 640 V N 2.242 122.136 119.914 -0.033 0.000 2.531 640 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 640 V C -0.178 175.920 176.094 0.008 0.000 1.034 640 V CA -0.734 61.593 62.300 0.046 0.000 0.865 640 V CB 1.673 33.566 31.823 0.117 0.000 0.995 640 V HN 0.328 nan 8.190 nan 0.000 0.424 641 L N 3.567 124.795 121.223 0.010 0.000 2.309 641 L HA 0.722 5.062 4.340 -0.000 0.000 0.282 641 L C 0.152 177.039 176.870 0.028 0.000 1.036 641 L CA -0.155 54.684 54.840 -0.001 0.000 0.806 641 L CB 1.936 43.979 42.059 -0.027 0.000 1.220 641 L HN 0.685 nan 8.230 nan 0.000 0.429 642 S N 1.332 117.047 115.700 0.026 0.000 2.526 642 S HA 0.951 5.421 4.470 -0.000 0.000 0.293 642 S C -0.496 174.125 174.600 0.035 0.000 1.092 642 S CA -0.119 58.104 58.200 0.039 0.000 0.980 642 S CB 1.931 65.151 63.200 0.034 0.000 1.048 642 S HN 0.899 nan 8.310 nan 0.000 0.483 643 G N 1.809 110.636 108.800 0.046 0.000 2.441 643 G HA2 0.439 4.399 3.960 -0.000 0.000 0.294 643 G HA3 0.439 4.399 3.960 -0.000 0.000 0.294 643 G C -2.084 172.847 174.900 0.051 0.000 1.393 643 G CA -0.665 44.461 45.100 0.044 0.000 0.796 643 G HN 0.735 nan 8.290 nan 0.000 0.494 644 E N -0.150 120.076 120.200 0.043 0.000 2.171 644 E HA 0.558 4.908 4.350 -0.000 0.000 0.271 644 E C -0.287 176.336 176.600 0.040 0.000 0.916 644 E CA -0.723 55.704 56.400 0.045 0.000 0.774 644 E CB 1.118 30.839 29.700 0.035 0.000 1.128 644 E HN 0.408 nan 8.360 nan 0.000 0.403 645 R N 2.522 123.052 120.500 0.051 0.000 2.294 645 R HA 0.357 4.697 4.340 -0.000 0.000 0.319 645 R C -0.840 175.479 176.300 0.032 0.000 0.984 645 R CA -0.507 55.618 56.100 0.041 0.000 0.861 645 R CB 1.809 32.156 30.300 0.079 0.000 1.104 645 R HN 0.376 nan 8.270 nan 0.000 0.451 646 T N 2.735 117.295 114.554 0.011 0.000 2.791 646 T HA 0.262 4.612 4.350 -0.000 0.000 0.288 646 T C -0.782 173.920 174.700 0.003 0.000 0.999 646 T CA -0.811 61.294 62.100 0.008 0.000 0.952 646 T CB 1.040 69.910 68.868 0.003 0.000 0.938 646 T HN 0.387 nan 8.240 nan 0.000 0.444 647 D N 1.738 122.144 120.400 0.010 0.000 2.340 647 D HA 0.525 5.165 4.640 -0.000 0.000 0.240 647 D C -0.559 175.736 176.300 -0.008 0.000 1.001 647 D CA -0.505 53.501 54.000 0.011 0.000 0.888 647 D CB 2.108 42.925 40.800 0.027 0.000 1.310 647 D HN 0.193 nan 8.370 nan 0.000 0.474 648 V N 2.100 122.009 119.914 -0.009 0.000 2.347 648 V HA 0.290 4.410 4.120 -0.000 0.000 0.280 648 V C -0.446 175.621 176.094 -0.047 0.000 1.021 648 V CA -0.711 61.577 62.300 -0.020 0.000 0.847 648 V CB 1.189 33.005 31.823 -0.012 0.000 0.990 648 V HN 0.294 nan 8.190 nan 0.000 0.444 649 L N 6.076 127.257 121.223 -0.071 0.000 2.317 649 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 649 L C 0.270 177.176 176.870 0.060 0.000 1.024 649 L CA -0.144 54.616 54.840 -0.134 0.000 0.810 649 L CB 1.538 43.348 42.059 -0.415 0.000 1.240 649 L HN 0.522 nan 8.230 nan 0.000 0.427 650 R N 2.921 123.469 120.500 0.081 0.000 2.562 650 R HA 0.462 4.802 4.340 -0.000 0.000 0.298 650 R C -0.475 175.914 176.300 0.149 0.000 0.961 650 R CA -1.010 55.163 56.100 0.122 0.000 0.881 650 R CB 1.923 32.240 30.300 0.029 0.000 1.159 650 R HN 0.524 nan 8.270 nan 0.000 0.450 651 R N 1.100 121.662 120.500 0.104 0.000 2.522 651 R HA 0.162 4.502 4.340 -0.000 0.000 0.284 651 R C -0.455 175.754 176.300 -0.152 0.000 1.032 651 R CA 0.412 56.399 56.100 -0.189 0.000 1.049 651 R CB 0.692 30.912 30.300 -0.133 0.000 0.956 651 R HN 0.598 nan 8.270 nan 0.000 0.422 652 A N 2.581 125.272 122.820 -0.215 0.000 2.476 652 A HA 0.548 4.868 4.320 -0.000 0.000 0.280 652 A C 0.412 177.922 177.584 -0.123 0.000 1.081 652 A CA 0.033 52.001 52.037 -0.114 0.000 0.753 652 A CB 1.318 20.286 19.000 -0.053 0.000 1.248 652 A HN 0.880 nan 8.150 nan 0.000 0.424 653 G N 2.880 111.621 108.800 -0.097 0.000 2.591 653 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.298 653 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.298 653 G C 0.416 175.242 174.900 -0.123 0.000 1.195 653 G CA 1.280 46.329 45.100 -0.084 0.000 0.989 653 G HN 1.616 nan 8.290 nan 0.000 0.551 654 D N 0.402 120.739 120.400 -0.105 0.000 2.342 654 D HA 0.532 5.172 4.640 -0.000 0.000 0.221 654 D C 0.978 177.181 176.300 -0.161 0.000 1.101 654 D CA 1.075 55.003 54.000 -0.120 0.000 0.837 654 D CB 0.728 41.493 40.800 -0.059 0.000 0.938 654 D HN 0.523 nan 8.370 nan 0.000 0.508 655 S N -1.488 114.085 115.700 -0.211 0.000 3.516 655 S HA 0.763 5.233 4.470 -0.000 0.000 0.288 655 S C -1.601 172.663 174.600 -0.560 0.000 1.051 655 S CA -0.710 57.374 58.200 -0.194 0.000 1.109 655 S CB 0.546 63.821 63.200 0.125 0.000 1.338 655 S HN 0.025 nan 8.310 nan 0.000 0.743 656 F N 0.520 120.454 119.950 -0.027 0.000 2.613 656 F HA 0.720 5.247 4.527 -0.000 0.000 0.314 656 F C -1.024 174.701 175.800 -0.126 0.000 1.075 656 F CA -0.765 57.067 58.000 -0.281 0.000 0.945 656 F CB 1.512 40.000 39.000 -0.854 0.000 1.310 656 F HN 0.229 nan 8.300 nan 0.000 0.467 657 L N 1.812 123.052 121.223 0.028 0.000 2.370 657 L HA 0.531 4.871 4.340 -0.000 0.000 0.266 657 L C -0.559 176.280 176.870 -0.051 0.000 1.002 657 L CA -0.940 53.939 54.840 0.066 0.000 0.818 657 L CB 2.001 44.089 42.059 0.047 0.000 1.325 657 L HN 0.647 nan 8.230 nan 0.000 0.418 658 M N 2.096 121.714 119.600 0.031 0.000 2.105 658 M HA 0.398 4.878 4.480 -0.000 0.000 0.350 658 M C 0.573 176.894 176.300 0.035 0.000 1.308 658 M CA -0.090 55.222 55.300 0.020 0.000 1.108 658 M CB 1.196 33.904 32.600 0.181 0.000 1.622 658 M HN 0.781 nan 8.290 nan 0.000 0.468 659 A N 5.306 128.138 122.820 0.020 0.000 2.044 659 A HA 0.194 4.514 4.320 -0.000 0.000 0.213 659 A C 0.589 178.206 177.584 0.054 0.000 1.169 659 A CA 0.645 52.700 52.037 0.031 0.000 0.724 659 A CB 0.348 19.356 19.000 0.012 0.000 0.840 659 A HN 0.735 nan 8.150 nan 0.000 0.463 660 K N -0.657 119.777 120.400 0.057 0.000 2.557 660 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 660 K C -1.538 175.092 176.600 0.051 0.000 0.933 660 K CA -0.646 55.675 56.287 0.057 0.000 0.820 660 K CB 1.683 34.199 32.500 0.026 0.000 1.330 660 K HN 0.265 nan 8.250 nan 0.000 0.432 661 R N 2.992 123.502 120.500 0.016 0.000 2.564 661 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 661 R C -1.869 174.317 176.300 -0.191 0.000 1.031 661 R CA -0.641 55.411 56.100 -0.080 0.000 0.904 661 R CB 2.000 32.241 30.300 -0.098 0.000 1.199 661 R HN 0.293 nan 8.270 nan 0.000 0.443 662 V N 4.889 124.725 119.914 -0.131 0.000 2.378 662 V HA 0.353 4.473 4.120 -0.000 0.000 0.288 662 V C -0.473 175.559 176.094 -0.103 0.000 1.016 662 V CA -0.773 61.456 62.300 -0.118 0.000 0.840 662 V CB 1.763 33.557 31.823 -0.048 0.000 0.994 662 V HN 0.530 nan 8.190 nan 0.000 0.431 663 V N 6.558 126.398 119.914 -0.124 0.000 2.304 663 V HA 0.342 4.462 4.120 -0.000 0.000 0.269 663 V C -0.220 175.877 176.094 0.005 0.000 1.036 663 V CA -0.413 61.860 62.300 -0.044 0.000 0.840 663 V CB 1.256 33.062 31.823 -0.029 0.000 1.036 663 V HN 0.604 nan 8.190 nan 0.000 0.466 664 L N 7.118 128.351 121.223 0.016 0.000 2.264 664 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 664 L C -0.188 176.704 176.870 0.037 0.000 1.039 664 L CA 0.230 55.088 54.840 0.030 0.000 0.829 664 L CB 0.737 42.809 42.059 0.022 0.000 1.211 664 L HN 0.469 nan 8.230 nan 0.000 0.427 665 L N 3.773 125.024 121.223 0.047 0.000 2.395 665 L HA 0.273 4.613 4.340 -0.000 0.000 0.269 665 L C 0.442 177.333 176.870 0.034 0.000 1.133 665 L CA -0.447 54.415 54.840 0.037 0.000 0.812 665 L CB 0.524 42.599 42.059 0.027 0.000 1.125 665 L HN 0.484 nan 8.230 nan 0.000 0.452 666 D N 2.915 123.331 120.400 0.027 0.000 3.038 666 D HA 0.121 4.761 4.640 -0.000 0.000 0.243 666 D C -0.162 176.150 176.300 0.019 0.000 1.245 666 D CA 0.388 54.401 54.000 0.023 0.000 0.871 666 D CB 0.319 41.132 40.800 0.021 0.000 1.089 666 D HN 0.519 nan 8.370 nan 0.000 0.464 667 Q N -1.107 118.707 119.800 0.024 0.000 2.418 667 Q HA 0.257 4.597 4.340 -0.000 0.000 0.282 667 Q C 0.754 176.779 176.000 0.041 0.000 1.044 667 Q CA -0.600 55.215 55.803 0.021 0.000 0.813 667 Q CB 2.141 30.880 28.738 0.002 0.000 1.428 667 Q HN 0.079 nan 8.270 nan 0.000 0.402 668 T N -3.376 111.202 114.554 0.040 0.000 3.146 668 T HA 0.081 4.431 4.350 -0.000 0.000 0.235 668 T C 0.801 175.546 174.700 0.076 0.000 0.985 668 T CA 0.260 62.397 62.100 0.062 0.000 1.265 668 T CB -0.229 68.664 68.868 0.042 0.000 0.946 668 T HN 0.434 nan 8.240 nan 0.000 0.418 669 T N 4.380 118.959 114.554 0.042 0.000 2.769 669 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 669 T C 0.011 174.708 174.700 -0.005 0.000 0.931 669 T CA -0.361 61.756 62.100 0.027 0.000 1.139 669 T CB -0.126 68.751 68.868 0.016 0.000 0.881 669 T HN 0.207 nan 8.240 nan 0.000 0.532 670 I N 4.103 124.650 120.570 -0.038 0.000 2.474 670 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 670 I C 0.957 177.032 176.117 -0.069 0.000 1.048 670 I CA -0.196 61.049 61.300 -0.092 0.000 1.383 670 I CB 0.678 38.548 38.000 -0.217 0.000 1.412 670 I HN 0.696 nan 8.210 nan 0.000 0.531 671 M N 5.000 124.561 119.600 -0.066 0.000 3.179 671 M HA 0.161 4.641 4.480 -0.000 0.000 0.267 671 M C 0.094 176.356 176.300 -0.064 0.000 1.212 671 M CA 0.128 55.394 55.300 -0.056 0.000 1.105 671 M CB 0.206 32.774 32.600 -0.053 0.000 1.211 671 M HN 0.675 nan 8.290 nan 0.000 0.541 672 T N -1.551 112.958 114.554 -0.076 0.000 2.843 672 T HA 0.272 4.622 4.350 -0.000 0.000 0.302 672 T C 0.715 175.355 174.700 -0.100 0.000 1.232 672 T CA -0.656 61.392 62.100 -0.087 0.000 1.009 672 T CB 0.979 69.755 68.868 -0.153 0.000 1.254 672 T HN 0.581 nan 8.240 nan 0.000 0.504 673 H N 1.541 120.585 119.070 -0.043 0.000 2.548 673 H HA 0.224 4.780 4.556 -0.000 0.000 0.268 673 H C 0.098 175.412 175.328 -0.022 0.000 0.975 673 H CA 0.270 56.300 56.048 -0.030 0.000 1.195 673 H CB -0.017 29.732 29.762 -0.021 0.000 1.397 673 H HN 0.564 nan 8.280 nan 0.000 0.572 674 N N -0.102 118.366 118.700 -0.386 0.000 3.046 674 N HA 0.187 4.927 4.740 -0.000 0.000 0.243 674 N C -1.449 173.931 175.510 -0.217 0.000 1.452 674 N CA -0.849 52.079 53.050 -0.204 0.000 0.882 674 N CB 0.752 39.183 38.487 -0.094 0.000 1.425 674 N HN 0.044 nan 8.380 nan 0.000 0.517 675 L N 0.534 121.681 121.223 -0.126 0.000 2.701 675 L HA 0.553 4.893 4.340 -0.000 0.000 0.237 675 L C 0.910 177.729 176.870 -0.084 0.000 1.204 675 L CA -0.402 54.379 54.840 -0.099 0.000 1.109 675 L CB 0.128 42.154 42.059 -0.056 0.000 1.409 675 L HN 0.899 nan 8.230 nan 0.000 0.428 676 A N 1.596 124.353 122.820 -0.105 0.000 2.169 676 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 676 A C 0.876 178.399 177.584 -0.101 0.000 1.153 676 A CA 0.316 52.295 52.037 -0.097 0.000 0.756 676 A CB 0.129 19.086 19.000 -0.073 0.000 0.813 676 A HN 0.450 nan 8.150 nan 0.000 0.471 677 L N 0.609 121.793 121.223 -0.066 0.000 2.325 677 L HA 0.412 4.752 4.340 -0.000 0.000 0.279 677 L C -0.409 176.448 176.870 -0.023 0.000 1.054 677 L CA -0.582 54.252 54.840 -0.010 0.000 0.804 677 L CB 1.527 43.600 42.059 0.024 0.000 1.200 677 L HN 0.150 nan 8.230 nan 0.000 0.436 678 I N 2.873 123.417 120.570 -0.044 0.000 2.441 678 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 678 I C 0.308 176.492 176.117 0.112 0.000 1.049 678 I CA 0.202 61.415 61.300 -0.146 0.000 1.381 678 I CB 1.111 38.775 38.000 -0.560 0.000 1.409 678 I HN 0.582 nan 8.210 nan 0.000 0.523 679 M N 0.000 119.761 119.600 0.268 0.000 2.572 679 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 679 M CA 0.000 55.520 55.300 0.366 0.000 0.988 679 M CB 0.000 32.744 32.600 0.240 0.000 1.302 679 M HN 0.000 nan 8.290 nan 0.000 0.411