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 1fdq_1_B DATA FIRST_RESID 501 DATA SEQUENCE VEAFCATWKL TNSQNFDEYM KALGVGFATR QVGNVTKPTV IISQEGDKVV DATA SEQUENCE IRTLSTFKNT EISFQLGEEF DETTADDRNC KSVVSLDGDK LVHIQKWDGK DATA SEQUENCE ETNFVREIKD GKMVMTLTFG DVVAVRHYEK A 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 501 V HA 0.000 nan 4.120 nan 0.000 0.244 501 V C 0.000 176.277 176.094 0.306 0.000 1.182 501 V CA 0.000 62.477 62.300 0.296 0.000 1.235 501 V CB 0.000 31.910 31.823 0.145 0.000 1.184 502 E N 2.633 122.946 120.200 0.188 0.000 2.110 502 E HA 0.037 4.384 4.350 -0.005 0.000 0.193 502 E C 2.253 178.932 176.600 0.132 0.000 0.988 502 E CA 1.984 58.464 56.400 0.135 0.000 0.804 502 E CB -0.616 29.130 29.700 0.077 0.000 0.745 502 E HN 0.871 nan 8.360 nan 0.000 0.458 503 A N 0.321 123.195 122.820 0.089 0.000 1.978 503 A HA -0.151 4.166 4.320 -0.005 0.000 0.220 503 A C 1.905 179.482 177.584 -0.013 0.000 1.170 503 A CA 1.142 53.153 52.037 -0.043 0.000 0.636 503 A CB -0.755 18.110 19.000 -0.224 0.000 0.810 503 A HN 0.203 nan 8.150 nan 0.000 0.448 504 F N -0.745 119.323 119.950 0.197 0.000 2.512 504 F HA 0.053 4.577 4.527 -0.005 0.000 0.296 504 F C 1.214 177.248 175.800 0.390 0.000 1.110 504 F CA -0.213 57.950 58.000 0.272 0.000 1.446 504 F CB -0.502 38.562 39.000 0.107 0.000 1.092 504 F HN -0.010 nan 8.300 nan 0.000 0.554 505 C N 2.621 122.145 119.300 0.374 0.000 2.663 505 C HA 0.595 5.052 4.460 -0.005 0.000 0.379 505 C C 0.794 175.852 174.990 0.113 0.000 1.255 505 C CA -0.205 58.950 59.018 0.228 0.000 1.503 505 C CB -2.594 25.223 27.740 0.128 0.000 2.187 505 C HN 0.409 nan 8.230 nan 0.000 0.580 506 A N 3.217 126.089 122.820 0.085 0.000 2.483 506 A HA 0.722 5.040 4.320 -0.005 0.000 0.294 506 A C -0.585 176.838 177.584 -0.269 0.000 1.077 506 A CA -0.430 51.456 52.037 -0.252 0.000 0.633 506 A CB 0.470 19.051 19.000 -0.700 0.000 1.318 506 A HN 0.390 nan 8.150 nan 0.000 0.455 507 T N 1.397 115.730 114.554 -0.368 0.000 2.753 507 T HA 0.503 4.850 4.350 -0.005 0.000 0.297 507 T C -1.093 173.437 174.700 -0.283 0.000 0.981 507 T CA 0.425 62.416 62.100 -0.181 0.000 0.956 507 T CB -0.285 68.519 68.868 -0.108 0.000 0.936 507 T HN 0.384 nan 8.240 nan 0.000 0.463 508 W N 2.446 123.748 121.300 0.004 0.000 2.516 508 W HA 0.632 5.290 4.660 -0.004 0.000 0.343 508 W C 0.414 176.988 176.519 0.091 0.000 1.094 508 W CA -0.933 56.430 57.345 0.030 0.000 1.250 508 W CB 0.991 30.424 29.460 -0.046 0.000 1.308 508 W HN 0.302 nan 8.180 nan 0.000 0.588 509 K N 2.394 123.040 120.400 0.409 0.000 2.426 509 K HA 0.307 4.624 4.320 -0.005 0.000 0.254 509 K C -1.059 175.737 176.600 0.327 0.000 0.936 509 K CA -0.914 55.551 56.287 0.296 0.000 0.801 509 K CB 1.263 33.859 32.500 0.161 0.000 1.139 509 K HN 0.405 nan 8.250 nan 0.000 0.424 510 L N 5.392 126.758 121.223 0.239 0.000 2.477 510 L HA 0.093 4.430 4.340 -0.005 0.000 0.272 510 L C 0.677 177.518 176.870 -0.049 0.000 1.157 510 L CA 1.340 56.157 54.840 -0.039 0.000 0.889 510 L CB 0.505 42.475 42.059 -0.148 0.000 1.158 510 L HN 1.022 nan 8.230 nan 0.000 0.473 511 T N 1.352 115.860 114.554 -0.076 0.000 2.971 511 T HA 0.205 4.553 4.350 -0.005 0.000 0.252 511 T C 0.696 175.351 174.700 -0.074 0.000 1.022 511 T CA -0.253 61.830 62.100 -0.029 0.000 0.980 511 T CB 0.195 69.086 68.868 0.039 0.000 1.044 511 T HN 0.659 nan 8.240 nan 0.000 0.501 512 N N -0.292 118.314 118.700 -0.157 0.000 2.484 512 N HA 0.488 5.226 4.740 -0.005 0.000 0.269 512 N C -2.145 173.161 175.510 -0.340 0.000 1.237 512 N CA -0.377 52.541 53.050 -0.220 0.000 0.838 512 N CB 2.230 40.571 38.487 -0.243 0.000 1.593 512 N HN 0.140 nan 8.380 nan 0.000 0.485 513 S N 0.968 116.491 115.700 -0.295 0.000 2.543 513 S HA 0.382 4.849 4.470 -0.005 0.000 0.271 513 S C -2.065 172.424 174.600 -0.184 0.000 1.148 513 S CA -0.561 57.468 58.200 -0.286 0.000 0.914 513 S CB 1.374 64.412 63.200 -0.271 0.000 1.096 513 S HN 0.496 nan 8.310 nan 0.000 0.471 514 Q N 2.645 122.359 119.800 -0.143 0.000 2.305 514 Q HA 0.430 4.767 4.340 -0.005 0.000 0.271 514 Q C -0.394 175.621 176.000 0.025 0.000 1.046 514 Q CA -0.917 54.846 55.803 -0.066 0.000 0.798 514 Q CB 1.492 30.169 28.738 -0.102 0.000 1.286 514 Q HN 0.850 nan 8.270 nan 0.000 0.435 515 N N 0.557 119.292 118.700 0.057 0.000 2.693 515 N HA -0.258 4.479 4.740 -0.005 0.000 0.249 515 N C -0.181 175.436 175.510 0.178 0.000 1.119 515 N CA 0.550 53.658 53.050 0.097 0.000 0.717 515 N CB -0.710 37.826 38.487 0.082 0.000 1.071 515 N HN 0.726 nan 8.380 nan 0.000 0.555 516 F N 0.727 120.680 119.950 0.006 0.000 2.146 516 F HA -0.029 4.495 4.527 -0.004 0.000 0.298 516 F C 2.181 178.042 175.800 0.101 0.000 1.096 516 F CA 1.846 59.867 58.000 0.035 0.000 1.275 516 F CB -0.551 38.430 39.000 -0.031 0.000 1.008 516 F HN 0.198 nan 8.300 nan 0.000 0.480 517 D N 0.160 120.578 120.400 0.031 0.000 2.104 517 D HA -0.186 4.451 4.640 -0.005 0.000 0.194 517 D C 2.072 178.338 176.300 -0.057 0.000 0.994 517 D CA 1.468 55.428 54.000 -0.066 0.000 0.830 517 D CB -0.123 40.687 40.800 0.017 0.000 0.959 517 D HN 0.254 nan 8.370 nan 0.000 0.452 518 E N -0.696 119.517 120.200 0.021 0.000 2.110 518 E HA -0.192 4.156 4.350 -0.005 0.000 0.193 518 E C 2.050 178.679 176.600 0.048 0.000 0.988 518 E CA 0.567 56.990 56.400 0.038 0.000 0.804 518 E CB -0.601 29.140 29.700 0.068 0.000 0.745 518 E HN 0.548 nan 8.360 nan 0.000 0.458 519 Y N 0.849 121.121 120.300 -0.048 0.000 2.145 519 Y HA -0.155 4.392 4.550 -0.005 0.000 0.286 519 Y C 2.366 178.190 175.900 -0.128 0.000 1.145 519 Y CA 1.689 59.775 58.100 -0.022 0.000 1.148 519 Y CB -0.206 38.265 38.460 0.019 0.000 0.981 519 Y HN -0.078 nan 8.280 nan 0.000 0.507 520 M N 0.203 119.637 119.600 -0.278 0.000 2.213 520 M HA -0.217 4.260 4.480 -0.005 0.000 0.263 520 M C 2.303 178.449 176.300 -0.256 0.000 1.062 520 M CA 1.908 56.984 55.300 -0.373 0.000 1.105 520 M CB -0.258 32.076 32.600 -0.445 0.000 1.385 520 M HN 0.237 nan 8.290 nan 0.000 0.417 521 K N 0.695 120.999 120.400 -0.160 0.000 2.001 521 K HA -0.108 4.210 4.320 -0.005 0.000 0.208 521 K C 1.933 178.489 176.600 -0.073 0.000 1.048 521 K CA 1.513 57.749 56.287 -0.084 0.000 0.932 521 K CB -0.130 32.349 32.500 -0.036 0.000 0.715 521 K HN 0.238 nan 8.250 nan 0.000 0.437 522 A N 0.923 123.713 122.820 -0.050 0.000 2.019 522 A HA -0.123 4.194 4.320 -0.005 0.000 0.219 522 A C 2.002 179.584 177.584 -0.003 0.000 1.164 522 A CA 1.114 53.202 52.037 0.085 0.000 0.644 522 A CB -0.494 18.644 19.000 0.230 0.000 0.805 522 A HN 0.362 nan 8.150 nan 0.000 0.449 523 L N -1.352 119.653 121.223 -0.363 0.000 2.141 523 L HA 0.120 4.457 4.340 -0.005 0.000 0.209 523 L C 1.794 178.492 176.870 -0.287 0.000 1.094 523 L CA 1.983 56.446 54.840 -0.629 0.000 0.763 523 L CB -0.269 41.380 42.059 -0.682 0.000 0.908 523 L HN 0.710 nan 8.230 nan 0.000 0.437 524 G N -2.026 106.674 108.800 -0.167 0.000 2.154 524 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.186 524 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.186 524 G C 0.228 175.082 174.900 -0.076 0.000 1.000 524 G CA -0.018 45.039 45.100 -0.072 0.000 0.664 524 G HN 0.142 nan 8.290 nan 0.000 0.513 525 V N 1.230 121.072 119.914 -0.119 0.000 2.788 525 V HA 0.452 4.569 4.120 -0.005 0.000 0.307 525 V C 1.726 177.802 176.094 -0.030 0.000 1.069 525 V CA 0.660 62.904 62.300 -0.093 0.000 1.173 525 V CB 0.956 32.703 31.823 -0.126 0.000 0.925 525 V HN 0.806 nan 8.190 nan 0.000 0.492 526 G N 2.256 111.051 108.800 -0.007 0.000 2.544 526 G HA2 0.156 4.113 3.960 -0.005 0.000 0.242 526 G HA3 0.156 4.113 3.960 -0.005 0.000 0.242 526 G C 0.395 175.357 174.900 0.103 0.000 1.247 526 G CA -0.267 44.861 45.100 0.046 0.000 0.840 526 G HN 0.654 nan 8.290 nan 0.000 0.578 527 F N 2.223 122.148 119.950 -0.040 0.000 2.161 527 F HA -0.150 4.375 4.527 -0.004 0.000 0.300 527 F C 2.521 178.300 175.800 -0.036 0.000 1.089 527 F CA 1.693 59.670 58.000 -0.038 0.000 1.282 527 F CB -0.295 38.688 39.000 -0.028 0.000 1.010 527 F HN 0.412 nan 8.300 nan 0.000 0.485 528 A N -1.175 121.603 122.820 -0.070 0.000 1.930 528 A HA -0.088 4.229 4.320 -0.005 0.000 0.215 528 A C 2.208 179.706 177.584 -0.143 0.000 1.176 528 A CA 1.836 53.765 52.037 -0.180 0.000 0.632 528 A CB -1.257 17.697 19.000 -0.077 0.000 0.819 528 A HN 0.365 nan 8.150 nan 0.000 0.445 529 T N -0.381 114.129 114.554 -0.073 0.000 2.821 529 T HA -0.107 4.240 4.350 -0.005 0.000 0.267 529 T C 2.067 176.718 174.700 -0.080 0.000 1.046 529 T CA 1.285 63.349 62.100 -0.061 0.000 1.139 529 T CB -0.214 68.634 68.868 -0.033 0.000 0.871 529 T HN 0.422 nan 8.240 nan 0.000 0.454 530 R N 0.728 121.176 120.500 -0.086 0.000 2.081 530 R HA -0.058 4.280 4.340 -0.005 0.000 0.235 530 R C 2.717 178.940 176.300 -0.127 0.000 1.131 530 R CA 1.018 57.065 56.100 -0.089 0.000 0.960 530 R CB -0.214 30.073 30.300 -0.023 0.000 0.856 530 R HN 0.375 nan 8.270 nan 0.000 0.436 531 Q N 0.158 119.817 119.800 -0.235 0.000 2.135 531 Q HA -0.132 4.205 4.340 -0.005 0.000 0.204 531 Q C 2.223 178.104 176.000 -0.198 0.000 0.981 531 Q CA 1.377 57.027 55.803 -0.255 0.000 0.856 531 Q CB -0.218 28.305 28.738 -0.359 0.000 0.902 531 Q HN 0.223 nan 8.270 nan 0.000 0.425 532 V N -0.113 119.682 119.914 -0.199 0.000 2.323 532 V HA -0.114 4.003 4.120 -0.005 0.000 0.244 532 V C 2.347 178.339 176.094 -0.171 0.000 1.041 532 V CA 1.726 63.868 62.300 -0.264 0.000 1.025 532 V CB -1.220 30.451 31.823 -0.254 0.000 0.656 532 V HN 0.398 nan 8.190 nan 0.000 0.451 533 G N 0.151 108.924 108.800 -0.044 0.000 2.462 533 G HA2 -0.285 3.673 3.960 -0.005 0.000 0.220 533 G HA3 -0.285 3.673 3.960 -0.005 0.000 0.220 533 G C 1.324 176.335 174.900 0.185 0.000 1.121 533 G CA 1.230 46.413 45.100 0.139 0.000 0.758 533 G HN 0.647 nan 8.290 nan 0.000 0.559 534 N N -0.442 118.297 118.700 0.064 0.000 2.446 534 N HA 0.038 4.776 4.740 -0.005 0.000 0.179 534 N C 1.860 177.361 175.510 -0.016 0.000 1.054 534 N CA 0.775 53.863 53.050 0.062 0.000 0.905 534 N CB 0.345 38.844 38.487 0.021 0.000 0.973 534 N HN 0.360 nan 8.380 nan 0.000 0.448 535 V N -2.270 117.594 119.914 -0.084 0.000 3.605 535 V HA 0.192 4.309 4.120 -0.005 0.000 0.284 535 V C 0.727 176.749 176.094 -0.120 0.000 1.386 535 V CA -0.162 62.075 62.300 -0.104 0.000 1.053 535 V CB -0.063 31.682 31.823 -0.130 0.000 0.857 535 V HN 0.083 nan 8.190 nan 0.000 0.436 536 T N -0.048 114.419 114.554 -0.145 0.000 2.902 536 T HA 0.582 4.929 4.350 -0.005 0.000 0.283 536 T C -0.314 174.366 174.700 -0.033 0.000 1.009 536 T CA -0.621 61.424 62.100 -0.092 0.000 1.051 536 T CB 1.772 70.556 68.868 -0.140 0.000 0.999 536 T HN 0.221 nan 8.240 nan 0.000 0.474 537 K N 4.086 124.498 120.400 0.021 0.000 2.423 537 K HA 0.367 4.684 4.320 -0.005 0.000 0.234 537 K C -2.322 174.316 176.600 0.063 0.000 1.051 537 K CA -2.161 54.133 56.287 0.010 0.000 1.021 537 K CB 0.749 33.258 32.500 0.015 0.000 1.474 537 K HN 0.612 nan 8.250 nan 0.000 0.474 538 P HA 0.076 nan 4.420 nan 0.000 0.271 538 P C -0.493 176.894 177.300 0.144 0.000 1.233 538 P CA -0.142 63.024 63.100 0.111 0.000 0.789 538 P CB 0.685 32.446 31.700 0.101 0.000 0.951 539 T N 0.725 115.360 114.554 0.134 0.000 2.786 539 T HA 0.350 4.697 4.350 -0.005 0.000 0.283 539 T C -0.305 174.475 174.700 0.135 0.000 0.992 539 T CA -0.397 61.788 62.100 0.141 0.000 0.954 539 T CB 0.704 69.631 68.868 0.099 0.000 0.934 539 T HN 0.088 nan 8.240 nan 0.000 0.440 540 V N 5.645 125.657 119.914 0.163 0.000 2.398 540 V HA 0.518 4.635 4.120 -0.005 0.000 0.286 540 V C -0.151 176.052 176.094 0.182 0.000 1.026 540 V CA -0.771 61.600 62.300 0.120 0.000 0.868 540 V CB 1.272 33.083 31.823 -0.020 0.000 0.982 540 V HN 0.789 nan 8.190 nan 0.000 0.443 541 I N 6.124 126.773 120.570 0.132 0.000 2.362 541 I HA 0.504 4.671 4.170 -0.005 0.000 0.289 541 I C -0.532 175.661 176.117 0.127 0.000 0.994 541 I CA -0.234 61.144 61.300 0.130 0.000 1.158 541 I CB 1.555 39.593 38.000 0.063 0.000 1.315 541 I HN 0.418 nan 8.210 nan 0.000 0.451 542 I N 5.998 126.681 120.570 0.189 0.000 2.406 542 I HA 0.489 4.656 4.170 -0.005 0.000 0.290 542 I C -0.145 176.040 176.117 0.113 0.000 0.999 542 I CA -0.120 61.270 61.300 0.150 0.000 1.124 542 I CB 1.876 40.013 38.000 0.228 0.000 1.289 542 I HN 0.657 nan 8.210 nan 0.000 0.441 543 S N 4.537 120.257 115.700 0.032 0.000 2.625 543 S HA 0.539 5.006 4.470 -0.005 0.000 0.271 543 S C -1.295 173.279 174.600 -0.044 0.000 1.161 543 S CA -1.092 57.113 58.200 0.008 0.000 0.820 543 S CB 2.049 65.244 63.200 -0.008 0.000 1.137 543 S HN 0.571 nan 8.310 nan 0.000 0.470 544 Q N 0.424 120.204 119.800 -0.034 0.000 2.322 544 Q HA 0.514 4.851 4.340 -0.005 0.000 0.265 544 Q C -1.203 174.759 176.000 -0.062 0.000 0.985 544 Q CA -0.394 55.373 55.803 -0.060 0.000 0.849 544 Q CB 1.982 30.704 28.738 -0.027 0.000 1.274 544 Q HN 0.668 nan 8.270 nan 0.000 0.449 545 E N 1.616 121.762 120.200 -0.089 0.000 2.244 545 E HA 0.452 4.799 4.350 -0.005 0.000 0.260 545 E C 0.060 176.615 176.600 -0.074 0.000 0.884 545 E CA -0.388 55.967 56.400 -0.075 0.000 0.777 545 E CB 1.726 31.376 29.700 -0.084 0.000 1.197 545 E HN 0.853 nan 8.360 nan 0.000 0.416 546 G N 4.329 113.098 108.800 -0.052 0.000 2.556 546 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.283 546 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.283 546 G C 0.226 175.098 174.900 -0.046 0.000 1.177 546 G CA 0.530 45.603 45.100 -0.045 0.000 0.978 546 G HN 0.721 nan 8.290 nan 0.000 0.554 547 D N 0.862 121.233 120.400 -0.048 0.000 2.424 547 D HA 0.324 4.962 4.640 -0.005 0.000 0.220 547 D C 0.665 176.927 176.300 -0.064 0.000 1.150 547 D CA 0.286 54.261 54.000 -0.041 0.000 0.831 547 D CB 0.288 41.073 40.800 -0.024 0.000 0.981 547 D HN 0.601 nan 8.370 nan 0.000 0.500 548 K N -0.139 120.195 120.400 -0.109 0.000 2.281 548 K HA 0.611 4.928 4.320 -0.005 0.000 0.242 548 K C -0.973 175.456 176.600 -0.285 0.000 0.971 548 K CA -1.086 55.086 56.287 -0.191 0.000 0.834 548 K CB 3.090 35.462 32.500 -0.214 0.000 1.181 548 K HN -0.178 nan 8.250 nan 0.000 0.435 549 V N 1.816 121.412 119.914 -0.530 0.000 2.483 549 V HA 0.368 4.485 4.120 -0.005 0.000 0.295 549 V C -0.659 174.878 176.094 -0.930 0.000 1.035 549 V CA -0.784 61.145 62.300 -0.619 0.000 0.896 549 V CB 1.751 33.277 31.823 -0.495 0.000 0.986 549 V HN 0.479 nan 8.190 nan 0.000 0.447 550 V N 6.694 126.312 119.914 -0.493 0.000 2.604 550 V HA 0.639 4.757 4.120 -0.005 0.000 0.305 550 V C -0.811 175.185 176.094 -0.164 0.000 1.043 550 V CA -0.434 61.644 62.300 -0.370 0.000 0.888 550 V CB 1.900 33.590 31.823 -0.222 0.000 0.995 550 V HN 0.755 nan 8.190 nan 0.000 0.429 551 I N 6.994 127.525 120.570 -0.065 0.000 2.439 551 I HA 0.568 4.735 4.170 -0.005 0.000 0.283 551 I C -0.145 176.011 176.117 0.065 0.000 1.023 551 I CA -0.543 60.790 61.300 0.056 0.000 1.100 551 I CB 1.679 39.779 38.000 0.166 0.000 1.238 551 I HN 0.465 nan 8.210 nan 0.000 0.445 552 R N 3.675 124.208 120.500 0.055 0.000 2.445 552 R HA 0.610 4.947 4.340 -0.005 0.000 0.308 552 R C -0.884 175.459 176.300 0.072 0.000 0.961 552 R CA -0.545 55.589 56.100 0.057 0.000 0.862 552 R CB 2.245 32.566 30.300 0.035 0.000 1.144 552 R HN 0.455 nan 8.270 nan 0.000 0.447 553 T N 4.606 119.207 114.554 0.078 0.000 2.791 553 T HA 0.364 4.711 4.350 -0.005 0.000 0.288 553 T C -0.677 174.072 174.700 0.082 0.000 0.999 553 T CA -0.735 61.415 62.100 0.084 0.000 0.952 553 T CB 0.755 69.677 68.868 0.090 0.000 0.938 553 T HN 0.040 nan 8.240 nan 0.000 0.444 554 L N 3.777 125.050 121.223 0.083 0.000 2.313 554 L HA 0.621 4.958 4.340 -0.005 0.000 0.283 554 L C 0.699 177.629 176.870 0.100 0.000 1.013 554 L CA -0.458 54.428 54.840 0.077 0.000 0.816 554 L CB 0.988 43.081 42.059 0.057 0.000 1.236 554 L HN 0.872 nan 8.230 nan 0.000 0.419 555 S N -1.418 114.355 115.700 0.122 0.000 2.801 555 S HA 0.076 4.544 4.470 -0.005 0.000 0.236 555 S C 0.580 175.339 174.600 0.265 0.000 0.852 555 S CA 0.118 58.443 58.200 0.208 0.000 1.089 555 S CB -0.029 63.327 63.200 0.261 0.000 1.376 555 S HN 0.766 nan 8.310 nan 0.000 0.470 556 T N -1.475 113.093 114.554 0.023 0.000 4.526 556 T HA -0.321 4.026 4.350 -0.005 0.000 0.332 556 T C 0.325 174.613 174.700 -0.687 0.000 0.846 556 T CA 2.173 64.108 62.100 -0.275 0.000 1.955 556 T CB -2.553 66.106 68.868 -0.347 0.000 2.056 556 T HN 0.671 nan 8.240 nan 0.000 0.866 557 F N 0.145 120.103 119.950 0.014 0.000 2.495 557 F HA 0.434 4.958 4.527 -0.004 0.000 0.326 557 F C 0.857 176.665 175.800 0.014 0.000 0.815 557 F CA -0.628 57.378 58.000 0.011 0.000 1.045 557 F CB 0.746 39.752 39.000 0.010 0.000 0.946 557 F HN 0.079 nan 8.300 nan 0.000 0.683 558 K N 0.892 121.423 120.400 0.219 0.000 2.543 558 K HA 0.406 4.724 4.320 -0.005 0.000 0.255 558 K C -1.732 174.931 176.600 0.104 0.000 0.934 558 K CA -0.797 55.568 56.287 0.130 0.000 0.810 558 K CB 2.238 34.812 32.500 0.123 0.000 1.315 558 K HN -0.199 nan 8.250 nan 0.000 0.433 559 N N 1.459 120.203 118.700 0.074 0.000 2.314 559 N HA 0.409 5.147 4.740 -0.005 0.000 0.294 559 N C -1.057 174.491 175.510 0.064 0.000 1.029 559 N CA -0.466 52.623 53.050 0.065 0.000 0.845 559 N CB 2.157 40.671 38.487 0.045 0.000 1.321 559 N HN 0.696 nan 8.380 nan 0.000 0.481 560 T N -1.918 112.680 114.554 0.073 0.000 2.916 560 T HA 0.722 5.070 4.350 -0.005 0.000 0.292 560 T C -0.752 173.994 174.700 0.078 0.000 1.064 560 T CA -0.809 61.339 62.100 0.079 0.000 1.011 560 T CB 2.560 71.488 68.868 0.100 0.000 1.152 560 T HN 0.456 nan 8.240 nan 0.000 0.510 561 E N 1.013 121.261 120.200 0.080 0.000 2.321 561 E HA 0.557 4.904 4.350 -0.005 0.000 0.281 561 E C -1.438 175.205 176.600 0.072 0.000 0.910 561 E CA -1.043 55.394 56.400 0.062 0.000 0.770 561 E CB 1.667 31.382 29.700 0.026 0.000 1.225 561 E HN 0.882 nan 8.360 nan 0.000 0.417 562 I N 0.950 121.562 120.570 0.070 0.000 2.582 562 I HA 0.689 4.856 4.170 -0.005 0.000 0.292 562 I C -0.808 175.223 176.117 -0.143 0.000 1.066 562 I CA -0.780 60.555 61.300 0.058 0.000 1.053 562 I CB 2.137 40.297 38.000 0.267 0.000 1.241 562 I HN 0.464 nan 8.210 nan 0.000 0.421 563 S N 5.162 120.688 115.700 -0.289 0.000 2.526 563 S HA 0.939 5.406 4.470 -0.005 0.000 0.293 563 S C -0.797 173.450 174.600 -0.589 0.000 1.092 563 S CA -0.512 57.379 58.200 -0.515 0.000 0.980 563 S CB 1.803 64.824 63.200 -0.299 0.000 1.048 563 S HN 0.947 nan 8.310 nan 0.000 0.483 564 F N -1.671 118.039 119.950 -0.400 0.000 2.842 564 F HA 0.565 5.090 4.527 -0.003 0.000 0.319 564 F C -1.431 174.245 175.800 -0.206 0.000 1.159 564 F CA -1.099 56.635 58.000 -0.443 0.000 0.902 564 F CB 0.803 39.302 39.000 -0.834 0.000 1.311 564 F HN 0.582 nan 8.300 nan 0.000 0.453 565 Q N 1.664 121.590 119.800 0.211 0.000 2.274 565 Q HA 0.604 4.941 4.340 -0.005 0.000 0.260 565 Q C -0.902 175.242 176.000 0.241 0.000 0.974 565 Q CA -1.156 54.747 55.803 0.167 0.000 0.876 565 Q CB 2.631 31.420 28.738 0.084 0.000 1.297 565 Q HN 0.706 nan 8.270 nan 0.000 0.446 566 L N 1.220 122.555 121.223 0.186 0.000 2.559 566 L HA 0.001 4.338 4.340 -0.005 0.000 0.274 566 L C 1.312 178.221 176.870 0.065 0.000 1.205 566 L CA 0.884 55.792 54.840 0.113 0.000 0.907 566 L CB -0.205 41.901 42.059 0.078 0.000 1.153 566 L HN 1.098 nan 8.230 nan 0.000 0.490 567 G N 2.303 111.119 108.800 0.027 0.000 2.189 567 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.267 567 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.267 567 G C 0.118 175.042 174.900 0.041 0.000 0.975 567 G CA 0.311 45.423 45.100 0.020 0.000 0.644 567 G HN 0.639 nan 8.290 nan 0.000 0.537 568 E N 1.411 121.663 120.200 0.086 0.000 2.092 568 E HA 0.529 4.876 4.350 -0.005 0.000 0.271 568 E C 0.422 177.127 176.600 0.175 0.000 0.919 568 E CA -0.732 55.735 56.400 0.111 0.000 0.760 568 E CB 0.452 30.223 29.700 0.120 0.000 1.106 568 E HN 0.495 nan 8.360 nan 0.000 0.408 569 E N 3.440 123.697 120.200 0.096 0.000 2.481 569 E HA 0.253 4.600 4.350 -0.005 0.000 0.263 569 E C -0.363 176.338 176.600 0.169 0.000 0.992 569 E CA 0.218 56.645 56.400 0.046 0.000 0.938 569 E CB -0.107 29.586 29.700 -0.011 0.000 0.933 569 E HN 0.375 nan 8.360 nan 0.000 0.453 570 F N -1.782 118.177 119.950 0.015 0.000 2.711 570 F HA 0.585 5.111 4.527 -0.003 0.000 0.313 570 F C -1.301 174.524 175.800 0.042 0.000 1.141 570 F CA -1.738 56.285 58.000 0.039 0.000 0.941 570 F CB 1.166 40.208 39.000 0.070 0.000 1.349 570 F HN 0.182 nan 8.300 nan 0.000 0.464 571 D N 0.736 121.290 120.400 0.256 0.000 2.210 571 D HA 0.413 5.050 4.640 -0.005 0.000 0.249 571 D C -1.117 175.343 176.300 0.268 0.000 1.062 571 D CA -0.226 53.854 54.000 0.133 0.000 0.891 571 D CB 1.514 42.388 40.800 0.124 0.000 1.186 571 D HN 0.725 nan 8.370 nan 0.000 0.432 572 E N 0.759 121.033 120.200 0.123 0.000 2.275 572 E HA 0.341 4.689 4.350 -0.005 0.000 0.270 572 E C -1.363 175.297 176.600 0.101 0.000 0.882 572 E CA -0.782 55.740 56.400 0.203 0.000 0.758 572 E CB 1.242 31.081 29.700 0.232 0.000 1.195 572 E HN 0.252 nan 8.360 nan 0.000 0.419 573 T N 3.768 118.389 114.554 0.111 0.000 2.753 573 T HA 0.237 4.584 4.350 -0.005 0.000 0.297 573 T C 0.105 174.838 174.700 0.055 0.000 0.981 573 T CA -0.466 61.668 62.100 0.057 0.000 0.956 573 T CB 0.771 69.674 68.868 0.058 0.000 0.936 573 T HN 0.593 nan 8.240 nan 0.000 0.463 574 T N 0.806 115.362 114.554 0.003 0.000 2.766 574 T HA 0.448 4.795 4.350 -0.005 0.000 0.295 574 T C 1.842 176.553 174.700 0.018 0.000 1.024 574 T CA -0.359 61.747 62.100 0.010 0.000 1.018 574 T CB 0.699 69.521 68.868 -0.076 0.000 1.002 574 T HN 0.455 nan 8.240 nan 0.000 0.532 575 A N 1.007 123.853 122.820 0.043 0.000 2.019 575 A HA -0.041 4.276 4.320 -0.005 0.000 0.219 575 A C 1.708 179.302 177.584 0.017 0.000 1.164 575 A CA 1.437 53.502 52.037 0.047 0.000 0.644 575 A CB -0.829 18.214 19.000 0.072 0.000 0.805 575 A HN 0.955 nan 8.150 nan 0.000 0.449 576 D N -1.031 119.358 120.400 -0.018 0.000 2.370 576 D HA 0.083 4.720 4.640 -0.005 0.000 0.230 576 D C -0.628 175.635 176.300 -0.062 0.000 1.143 576 D CA 0.239 54.212 54.000 -0.045 0.000 0.834 576 D CB -0.528 40.224 40.800 -0.080 0.000 0.944 576 D HN 0.314 nan 8.370 nan 0.000 0.504 577 D N 0.185 120.558 120.400 -0.044 0.000 2.800 577 D HA -0.186 4.451 4.640 -0.005 0.000 0.232 577 D C -0.233 176.023 176.300 -0.074 0.000 1.137 577 D CA 0.544 54.520 54.000 -0.039 0.000 0.718 577 D CB -1.259 39.530 40.800 -0.018 0.000 1.084 577 D HN 0.471 nan 8.370 nan 0.000 0.432 578 R N 0.371 120.786 120.500 -0.141 0.000 2.486 578 R HA 0.443 4.780 4.340 -0.005 0.000 0.286 578 R C 0.497 176.717 176.300 -0.133 0.000 0.999 578 R CA -0.450 55.519 56.100 -0.219 0.000 0.993 578 R CB 1.222 31.204 30.300 -0.531 0.000 1.084 578 R HN 0.045 nan 8.270 nan 0.000 0.487 579 N N 1.824 120.484 118.700 -0.068 0.000 2.476 579 N HA 0.296 5.033 4.740 -0.005 0.000 0.257 579 N C -1.254 174.274 175.510 0.031 0.000 0.970 579 N CA -0.538 52.511 53.050 -0.002 0.000 0.938 579 N CB 0.682 39.188 38.487 0.032 0.000 1.144 579 N HN 0.442 nan 8.380 nan 0.000 0.500 580 C N 1.713 121.015 119.300 0.004 0.000 2.771 580 C HA 0.533 4.990 4.460 -0.005 0.000 0.333 580 C C -0.457 174.510 174.990 -0.039 0.000 1.267 580 C CA -1.027 58.009 59.018 0.030 0.000 1.721 580 C CB 1.779 29.511 27.740 -0.014 0.000 2.222 580 C HN 0.524 nan 8.230 nan 0.000 0.485 581 K N 1.803 122.173 120.400 -0.050 0.000 2.347 581 K HA 0.496 4.813 4.320 -0.005 0.000 0.262 581 K C -0.584 175.872 176.600 -0.240 0.000 1.052 581 K CA 0.295 56.501 56.287 -0.134 0.000 0.946 581 K CB 1.545 34.007 32.500 -0.064 0.000 1.220 581 K HN 0.793 nan 8.250 nan 0.000 0.450 582 S N 0.710 116.089 115.700 -0.536 0.000 2.718 582 S HA 0.705 5.172 4.470 -0.005 0.000 0.300 582 S C -0.466 173.723 174.600 -0.684 0.000 1.117 582 S CA -0.789 57.041 58.200 -0.617 0.000 1.002 582 S CB 1.937 64.721 63.200 -0.695 0.000 1.092 582 S HN 0.243 nan 8.310 nan 0.000 0.542 583 V N 1.216 120.903 119.914 -0.379 0.000 2.817 583 V HA 0.582 4.699 4.120 -0.005 0.000 0.303 583 V C -0.906 175.051 176.094 -0.227 0.000 1.151 583 V CA -0.740 61.430 62.300 -0.218 0.000 0.929 583 V CB 1.596 33.347 31.823 -0.121 0.000 1.030 583 V HN 0.663 nan 8.190 nan 0.000 0.427 584 V N 4.087 123.815 119.914 -0.311 0.000 2.680 584 V HA 1.027 5.145 4.120 -0.005 0.000 0.309 584 V C -0.216 175.739 176.094 -0.232 0.000 1.052 584 V CA 0.464 62.516 62.300 -0.413 0.000 0.908 584 V CB 2.161 33.446 31.823 -0.896 0.000 1.001 584 V HN 1.369 nan 8.190 nan 0.000 0.431 585 S N 5.758 121.368 115.700 -0.151 0.000 2.672 585 S HA 0.685 5.152 4.470 -0.005 0.000 0.271 585 S C -1.396 173.168 174.600 -0.061 0.000 1.171 585 S CA -0.984 57.171 58.200 -0.075 0.000 0.817 585 S CB 1.386 64.560 63.200 -0.043 0.000 1.150 585 S HN 0.803 nan 8.310 nan 0.000 0.478 586 L N 0.964 122.173 121.223 -0.023 0.000 2.295 586 L HA 0.579 4.916 4.340 -0.005 0.000 0.285 586 L C -0.992 175.888 176.870 0.016 0.000 1.035 586 L CA -0.410 54.429 54.840 -0.001 0.000 0.806 586 L CB 1.421 43.495 42.059 0.027 0.000 1.214 586 L HN 0.851 nan 8.230 nan 0.000 0.426 587 D N 2.406 122.823 120.400 0.029 0.000 2.432 587 D HA 0.495 5.133 4.640 -0.005 0.000 0.265 587 D C 0.603 176.932 176.300 0.049 0.000 1.160 587 D CA 0.745 54.764 54.000 0.033 0.000 0.911 587 D CB 0.745 41.564 40.800 0.031 0.000 1.052 587 D HN 0.697 nan 8.370 nan 0.000 0.508 588 G N 4.038 112.868 108.800 0.049 0.000 2.779 588 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.284 588 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.284 588 G C 0.472 175.422 174.900 0.083 0.000 1.326 588 G CA 0.471 45.605 45.100 0.057 0.000 0.983 588 G HN 0.597 nan 8.290 nan 0.000 0.555 589 D N 0.467 120.929 120.400 0.103 0.000 2.571 589 D HA 0.439 5.076 4.640 -0.005 0.000 0.239 589 D C 0.345 176.793 176.300 0.247 0.000 1.267 589 D CA -0.146 53.950 54.000 0.161 0.000 0.823 589 D CB 0.363 41.226 40.800 0.105 0.000 1.056 589 D HN 0.602 nan 8.370 nan 0.000 0.494 590 K N 0.684 121.193 120.400 0.182 0.000 2.182 590 K HA 0.436 4.754 4.320 -0.005 0.000 0.262 590 K C -0.712 175.940 176.600 0.086 0.000 0.957 590 K CA -0.782 55.617 56.287 0.186 0.000 0.842 590 K CB 2.455 35.020 32.500 0.109 0.000 1.099 590 K HN 0.087 nan 8.250 nan 0.000 0.438 591 L N 3.773 124.991 121.223 -0.008 0.000 2.255 591 L HA 0.257 4.594 4.340 -0.005 0.000 0.289 591 L C -0.926 175.897 176.870 -0.079 0.000 1.046 591 L CA -0.849 53.849 54.840 -0.238 0.000 0.816 591 L CB 1.120 42.767 42.059 -0.686 0.000 1.197 591 L HN 0.366 nan 8.230 nan 0.000 0.427 592 V N 3.914 123.793 119.914 -0.058 0.000 2.350 592 V HA 0.247 4.364 4.120 -0.005 0.000 0.276 592 V C -0.261 175.825 176.094 -0.013 0.000 1.028 592 V CA -0.654 61.644 62.300 -0.003 0.000 0.860 592 V CB 1.163 32.986 31.823 -0.001 0.000 0.990 592 V HN 0.497 nan 8.190 nan 0.000 0.453 593 H N 5.971 124.988 119.070 -0.089 0.000 2.595 593 H HA 0.560 5.114 4.556 -0.004 0.000 0.313 593 H C -0.808 174.350 175.328 -0.284 0.000 1.023 593 H CA -0.922 55.013 56.048 -0.189 0.000 1.218 593 H CB 1.025 30.714 29.762 -0.121 0.000 1.403 593 H HN 0.543 nan 8.280 nan 0.000 0.477 594 I N 4.768 125.360 120.570 0.038 0.000 2.378 594 I HA 0.241 4.409 4.170 -0.005 0.000 0.291 594 I C -0.075 175.975 176.117 -0.112 0.000 0.992 594 I CA -0.572 60.681 61.300 -0.079 0.000 1.154 594 I CB 1.663 39.636 38.000 -0.046 0.000 1.315 594 I HN 0.370 nan 8.210 nan 0.000 0.448 595 Q N 6.138 125.840 119.800 -0.164 0.000 2.337 595 Q HA 0.546 4.883 4.340 -0.005 0.000 0.266 595 Q C -1.222 174.875 176.000 0.161 0.000 1.023 595 Q CA -0.903 54.844 55.803 -0.093 0.000 0.829 595 Q CB 2.861 31.455 28.738 -0.240 0.000 1.306 595 Q HN 0.468 nan 8.270 nan 0.000 0.449 596 K N 2.508 123.019 120.400 0.186 0.000 2.471 596 K HA 0.554 4.871 4.320 -0.005 0.000 0.252 596 K C -1.669 175.136 176.600 0.340 0.000 0.938 596 K CA -0.675 55.744 56.287 0.219 0.000 0.796 596 K CB 1.751 34.273 32.500 0.038 0.000 1.161 596 K HN 0.659 nan 8.250 nan 0.000 0.425 597 W N 1.424 122.692 121.300 -0.053 0.000 3.889 597 W HA 0.294 4.952 4.660 -0.004 0.000 0.310 597 W C -1.520 174.982 176.519 -0.029 0.000 1.167 597 W CA -0.611 56.708 57.345 -0.044 0.000 1.299 597 W CB 0.505 29.933 29.460 -0.054 0.000 1.214 597 W HN 0.559 nan 8.180 nan 0.000 0.451 598 D N 3.592 123.851 120.400 -0.235 0.000 2.990 598 D HA -0.017 4.620 4.640 -0.005 0.000 0.245 598 D C 1.565 177.609 176.300 -0.427 0.000 1.120 598 D CA 2.902 56.720 54.000 -0.303 0.000 0.838 598 D CB -0.835 39.783 40.800 -0.303 0.000 1.000 598 D HN 1.569 nan 8.370 nan 0.000 0.420 599 G N 0.728 109.356 108.800 -0.288 0.000 2.916 599 G HA2 -0.464 3.493 3.960 -0.005 0.000 0.234 599 G HA3 -0.464 3.493 3.960 -0.005 0.000 0.234 599 G C 0.567 175.267 174.900 -0.335 0.000 1.147 599 G CA 1.115 46.070 45.100 -0.242 0.000 0.788 599 G HN 0.587 nan 8.290 nan 0.000 0.536 600 K N 1.991 122.043 120.400 -0.580 0.000 2.511 600 K HA 0.305 4.623 4.320 -0.005 0.000 0.280 600 K C 0.380 176.593 176.600 -0.645 0.000 1.008 600 K CA 1.032 56.901 56.287 -0.696 0.000 1.050 600 K CB 0.469 32.159 32.500 -1.350 0.000 0.889 600 K HN 0.755 nan 8.250 nan 0.000 0.484 601 E N 1.908 122.021 120.200 -0.145 0.000 2.224 601 E HA 0.285 4.633 4.350 -0.005 0.000 0.265 601 E C -1.252 175.540 176.600 0.319 0.000 0.878 601 E CA -0.765 55.678 56.400 0.071 0.000 0.759 601 E CB 2.059 31.768 29.700 0.015 0.000 1.164 601 E HN 0.386 nan 8.360 nan 0.000 0.414 602 T N 2.602 117.388 114.554 0.386 0.000 2.906 602 T HA 0.589 4.936 4.350 -0.005 0.000 0.295 602 T C -1.554 173.220 174.700 0.123 0.000 1.075 602 T CA -0.734 61.606 62.100 0.399 0.000 1.005 602 T CB 1.010 70.154 68.868 0.459 0.000 1.136 602 T HN 0.765 nan 8.240 nan 0.000 0.498 603 N N 1.061 119.851 118.700 0.150 0.000 2.277 603 N HA 0.676 5.413 4.740 -0.005 0.000 0.286 603 N C -1.835 173.787 175.510 0.188 0.000 1.140 603 N CA -0.782 52.272 53.050 0.007 0.000 0.799 603 N CB 1.114 39.633 38.487 0.053 0.000 1.596 603 N HN 0.308 nan 8.380 nan 0.000 0.473 604 F N 0.448 120.427 119.950 0.048 0.000 2.520 604 F HA 0.629 5.153 4.527 -0.005 0.000 0.322 604 F C -0.544 175.286 175.800 0.050 0.000 1.103 604 F CA -1.464 56.553 58.000 0.028 0.000 0.926 604 F CB 1.797 40.795 39.000 -0.003 0.000 1.154 604 F HN 0.255 nan 8.300 nan 0.000 0.453 605 V N 3.809 123.854 119.914 0.218 0.000 2.407 605 V HA 0.497 4.614 4.120 -0.005 0.000 0.291 605 V C -0.187 175.982 176.094 0.125 0.000 1.018 605 V CA -0.893 61.491 62.300 0.141 0.000 0.842 605 V CB 1.689 33.578 31.823 0.109 0.000 0.996 605 V HN 0.645 nan 8.190 nan 0.000 0.426 606 R N 3.551 124.119 120.500 0.113 0.000 2.294 606 R HA 0.612 4.949 4.340 -0.005 0.000 0.319 606 R C -0.427 176.041 176.300 0.280 0.000 0.984 606 R CA -0.423 55.763 56.100 0.143 0.000 0.861 606 R CB 2.142 32.493 30.300 0.085 0.000 1.104 606 R HN 0.812 nan 8.270 nan 0.000 0.451 607 E N 3.294 123.597 120.200 0.172 0.000 2.343 607 E HA 0.296 4.643 4.350 -0.005 0.000 0.270 607 E C -1.207 175.348 176.600 -0.075 0.000 0.895 607 E CA -0.970 55.495 56.400 0.108 0.000 0.767 607 E CB 1.545 31.285 29.700 0.066 0.000 1.248 607 E HN 0.322 nan 8.360 nan 0.000 0.440 608 I N 3.373 123.831 120.570 -0.188 0.000 2.304 608 I HA 0.219 4.386 4.170 -0.005 0.000 0.291 608 I C -0.094 175.960 176.117 -0.105 0.000 1.018 608 I CA -0.176 60.997 61.300 -0.212 0.000 1.260 608 I CB 1.148 38.978 38.000 -0.283 0.000 1.390 608 I HN 0.220 nan 8.210 nan 0.000 0.475 609 K N 6.141 126.492 120.400 -0.083 0.000 2.419 609 K HA 0.208 4.526 4.320 -0.005 0.000 0.244 609 K C -0.988 175.588 176.600 -0.041 0.000 1.045 609 K CA -0.530 55.720 56.287 -0.061 0.000 1.004 609 K CB 0.676 33.127 32.500 -0.081 0.000 1.376 609 K HN 0.558 nan 8.250 nan 0.000 0.460 610 D N 2.433 122.817 120.400 -0.027 0.000 2.904 610 D HA -0.203 4.435 4.640 -0.005 0.000 0.231 610 D C 0.969 177.276 176.300 0.011 0.000 1.185 610 D CA 1.638 55.632 54.000 -0.010 0.000 0.783 610 D CB -0.814 39.979 40.800 -0.011 0.000 0.961 610 D HN 1.033 nan 8.370 nan 0.000 0.409 611 G N 0.490 109.311 108.800 0.035 0.000 2.304 611 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.252 611 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.252 611 G C 0.378 175.396 174.900 0.198 0.000 1.014 611 G CA 0.879 46.035 45.100 0.093 0.000 0.619 611 G HN 0.702 nan 8.290 nan 0.000 0.525 612 K N 0.732 121.197 120.400 0.110 0.000 2.183 612 K HA 0.656 4.973 4.320 -0.005 0.000 0.274 612 K C 0.158 176.752 176.600 -0.010 0.000 1.009 612 K CA -0.877 55.474 56.287 0.106 0.000 0.888 612 K CB 0.755 33.240 32.500 -0.024 0.000 1.078 612 K HN 0.251 nan 8.250 nan 0.000 0.459 613 M N 5.187 124.738 119.600 -0.083 0.000 2.144 613 M HA 0.212 4.689 4.480 -0.005 0.000 0.356 613 M C -1.570 174.698 176.300 -0.053 0.000 1.217 613 M CA -0.615 54.479 55.300 -0.343 0.000 1.087 613 M CB 1.162 33.145 32.600 -1.029 0.000 1.609 613 M HN 0.357 nan 8.290 nan 0.000 0.467 614 V N 7.486 127.369 119.914 -0.052 0.000 2.350 614 V HA 0.375 4.492 4.120 -0.005 0.000 0.285 614 V C -0.283 175.868 176.094 0.095 0.000 1.014 614 V CA -0.599 61.718 62.300 0.029 0.000 0.831 614 V CB 1.408 33.197 31.823 -0.056 0.000 1.000 614 V HN 0.989 nan 8.190 nan 0.000 0.433 615 M N 4.880 124.581 119.600 0.169 0.000 2.129 615 M HA 0.537 5.014 4.480 -0.005 0.000 0.348 615 M C -0.673 175.662 176.300 0.058 0.000 1.116 615 M CA 0.204 55.577 55.300 0.122 0.000 1.022 615 M CB 1.388 34.097 32.600 0.182 0.000 1.599 615 M HN 0.534 nan 8.290 nan 0.000 0.449 616 T N 6.598 121.190 114.554 0.063 0.000 2.756 616 T HA 0.567 4.914 4.350 -0.005 0.000 0.290 616 T C -0.791 173.943 174.700 0.057 0.000 0.985 616 T CA -0.511 61.618 62.100 0.048 0.000 0.955 616 T CB 0.467 69.379 68.868 0.073 0.000 0.930 616 T HN 0.549 nan 8.240 nan 0.000 0.451 617 L N 4.187 125.383 121.223 -0.045 0.000 2.287 617 L HA 0.635 4.972 4.340 -0.005 0.000 0.287 617 L C 0.733 177.625 176.870 0.037 0.000 1.022 617 L CA -0.596 54.201 54.840 -0.073 0.000 0.814 617 L CB 1.154 42.834 42.059 -0.631 0.000 1.217 617 L HN 0.675 nan 8.230 nan 0.000 0.420 618 T N -0.235 114.505 114.554 0.310 0.000 2.848 618 T HA 0.752 5.099 4.350 -0.005 0.000 0.285 618 T C -1.008 174.033 174.700 0.569 0.000 0.995 618 T CA -0.549 61.788 62.100 0.395 0.000 0.970 618 T CB 1.395 70.397 68.868 0.222 0.000 0.976 618 T HN 0.262 nan 8.240 nan 0.000 0.441 619 F N 2.816 122.983 119.950 0.362 0.000 2.562 619 F HA 0.633 5.158 4.527 -0.005 0.000 0.319 619 F C 0.770 176.632 175.800 0.103 0.000 1.154 619 F CA 0.486 58.605 58.000 0.198 0.000 0.931 619 F CB 1.157 40.191 39.000 0.057 0.000 1.198 619 F HN 1.257 nan 8.300 nan 0.000 0.444 620 G N 5.680 114.153 108.800 -0.546 0.000 2.591 620 G HA2 -0.382 3.576 3.960 -0.005 0.000 0.298 620 G HA3 -0.382 3.576 3.960 -0.005 0.000 0.298 620 G C 0.260 175.062 174.900 -0.162 0.000 1.195 620 G CA 0.799 45.624 45.100 -0.458 0.000 0.989 620 G HN 1.085 nan 8.290 nan 0.000 0.551 621 D N -0.225 120.109 120.400 -0.109 0.000 2.440 621 D HA 0.417 5.054 4.640 -0.005 0.000 0.216 621 D C 0.624 176.943 176.300 0.031 0.000 1.150 621 D CA 0.550 54.535 54.000 -0.025 0.000 0.832 621 D CB 0.472 41.253 40.800 -0.031 0.000 0.992 621 D HN 0.902 nan 8.370 nan 0.000 0.502 622 V N 0.832 120.789 119.914 0.071 0.000 2.394 622 V HA 0.548 4.665 4.120 -0.005 0.000 0.282 622 V C -0.692 175.549 176.094 0.245 0.000 1.031 622 V CA -0.439 61.950 62.300 0.147 0.000 0.881 622 V CB 1.451 33.376 31.823 0.169 0.000 0.982 622 V HN 0.033 nan 8.190 nan 0.000 0.451 623 V N 5.816 125.849 119.914 0.197 0.000 2.864 623 V HA 0.974 5.091 4.120 -0.005 0.000 0.314 623 V C 0.138 176.322 176.094 0.151 0.000 1.073 623 V CA -0.156 62.254 62.300 0.182 0.000 0.956 623 V CB 1.662 33.552 31.823 0.111 0.000 1.023 623 V HN 1.204 nan 8.190 nan 0.000 0.435 624 A N 2.584 125.449 122.820 0.076 0.000 2.486 624 A HA 0.909 5.226 4.320 -0.005 0.000 0.300 624 A C -1.387 176.178 177.584 -0.032 0.000 1.048 624 A CA -0.558 51.503 52.037 0.039 0.000 0.696 624 A CB 2.069 21.117 19.000 0.081 0.000 1.278 624 A HN 0.706 nan 8.150 nan 0.000 0.405 625 V N 2.618 122.505 119.914 -0.046 0.000 2.604 625 V HA 0.658 4.775 4.120 -0.005 0.000 0.305 625 V C -0.512 175.476 176.094 -0.176 0.000 1.043 625 V CA -0.816 61.443 62.300 -0.069 0.000 0.888 625 V CB 1.787 33.595 31.823 -0.025 0.000 0.995 625 V HN 0.893 nan 8.190 nan 0.000 0.429 626 R N 2.325 122.735 120.500 -0.149 0.000 2.621 626 R HA 0.568 4.906 4.340 -0.005 0.000 0.292 626 R C -1.394 174.837 176.300 -0.116 0.000 0.969 626 R CA -0.821 55.091 56.100 -0.314 0.000 0.887 626 R CB 1.980 31.993 30.300 -0.477 0.000 1.180 626 R HN 0.720 nan 8.270 nan 0.000 0.450 627 H N 2.264 121.081 119.070 -0.421 0.000 2.469 627 H HA 0.444 4.998 4.556 -0.005 0.000 0.342 627 H C -0.620 174.481 175.328 -0.378 0.000 1.115 627 H CA -0.398 55.495 56.048 -0.258 0.000 1.204 627 H CB 0.943 30.630 29.762 -0.125 0.000 1.492 627 H HN 0.440 nan 8.280 nan 0.000 0.499 628 Y N 0.376 120.729 120.300 0.088 0.000 2.536 628 Y HA 0.438 4.985 4.550 -0.004 0.000 0.347 628 Y C 0.312 176.367 175.900 0.259 0.000 1.000 628 Y CA -0.872 57.312 58.100 0.140 0.000 1.051 628 Y CB 2.022 40.542 38.460 0.101 0.000 1.259 628 Y HN 0.419 nan 8.280 nan 0.000 0.468 629 E N 1.296 121.782 120.200 0.475 0.000 2.312 629 E HA 0.338 4.685 4.350 -0.005 0.000 0.267 629 E C -1.186 175.587 176.600 0.289 0.000 0.894 629 E CA -1.085 55.535 56.400 0.366 0.000 0.773 629 E CB 2.370 32.177 29.700 0.178 0.000 1.241 629 E HN 0.540 nan 8.360 nan 0.000 0.432 630 K N 0.728 121.136 120.400 0.013 0.000 2.355 630 K HA 0.363 4.680 4.320 -0.005 0.000 0.270 630 K C 0.248 176.756 176.600 -0.154 0.000 1.003 630 K CA -0.140 55.938 56.287 -0.349 0.000 0.957 630 K CB 0.725 32.928 32.500 -0.495 0.000 0.939 630 K HN 0.525 nan 8.250 nan 0.000 0.482 631 A N 0.000 122.715 122.820 -0.175 0.000 2.254 631 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 631 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 631 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 631 A HN 0.000 nan 8.150 nan 0.000 0.486