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 1gxj_1_A DATA FIRST_RESID 498 DATA SEQUENCE GFSRAVRAVF EEKERFPGLV DVVSNLIEVD EKYSLAVSVL LGGTAQNIVV DATA SEQUENCE RNVDTAKAIV EFLKQNEAGR VTILPLDLID GSFNRISGLE NERGFVGYAV DATA SEQUENCE DLVKFPSDLE VLGGFLFGNS VVVETLDDAI RMKKKYRLNT RIATLDGELI DATA SEQUENCE SGRGAITGGR E 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 498 G HA2 0.000 nan 3.960 nan 0.000 0.244 498 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 498 G C 0.000 174.730 174.900 -0.284 0.000 0.946 498 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 499 F N 1.981 121.906 119.950 -0.041 0.000 2.525 499 F HA 0.695 5.223 4.527 0.002 0.000 0.346 499 F C 1.266 177.057 175.800 -0.014 0.000 1.072 499 F CA -0.588 57.389 58.000 -0.040 0.000 1.033 499 F CB 1.037 39.990 39.000 -0.078 0.000 1.324 499 F HN 0.054 nan 8.300 nan 0.000 0.491 500 S N 0.537 116.364 115.700 0.212 0.000 2.573 500 S HA 0.089 4.560 4.470 0.002 0.000 0.277 500 S C 1.342 176.016 174.600 0.122 0.000 1.346 500 S CA -0.452 57.823 58.200 0.124 0.000 1.034 500 S CB 0.634 63.898 63.200 0.108 0.000 0.879 500 S HN 0.787 nan 8.310 nan 0.000 0.528 501 R N 1.534 122.086 120.500 0.086 0.000 2.103 501 R HA -0.170 4.171 4.340 0.002 0.000 0.242 501 R C 2.324 178.683 176.300 0.097 0.000 1.142 501 R CA 1.688 57.837 56.100 0.082 0.000 0.960 501 R CB -1.162 29.170 30.300 0.054 0.000 0.858 501 R HN 0.866 nan 8.270 nan 0.000 0.439 502 A N 0.395 123.267 122.820 0.087 0.000 1.851 502 A HA -0.137 4.184 4.320 0.002 0.000 0.216 502 A C 2.316 179.990 177.584 0.151 0.000 1.195 502 A CA 1.819 53.913 52.037 0.095 0.000 0.622 502 A CB -0.831 18.210 19.000 0.069 0.000 0.831 502 A HN 0.237 nan 8.150 nan 0.000 0.444 503 V N 0.085 120.088 119.914 0.148 0.000 2.332 503 V HA -0.288 3.833 4.120 0.002 0.000 0.248 503 V C 2.685 178.919 176.094 0.233 0.000 1.055 503 V CA 2.420 64.825 62.300 0.175 0.000 1.038 503 V CB -0.831 31.041 31.823 0.082 0.000 0.651 503 V HN 0.644 nan 8.190 nan 0.000 0.450 504 R N -0.127 120.477 120.500 0.173 0.000 2.081 504 R HA -0.150 4.191 4.340 0.002 0.000 0.235 504 R C 2.331 178.772 176.300 0.236 0.000 1.131 504 R CA 1.560 57.765 56.100 0.176 0.000 0.960 504 R CB -0.406 29.977 30.300 0.138 0.000 0.856 504 R HN 0.504 nan 8.270 nan 0.000 0.436 505 A N 0.311 123.276 122.820 0.241 0.000 1.877 505 A HA -0.125 4.196 4.320 0.002 0.000 0.216 505 A C 2.259 180.095 177.584 0.421 0.000 1.186 505 A CA 1.678 53.902 52.037 0.312 0.000 0.620 505 A CB -0.713 18.453 19.000 0.277 0.000 0.822 505 A HN 0.212 nan 8.150 nan 0.000 0.443 506 V N -1.129 119.031 119.914 0.410 0.000 2.252 506 V HA -0.303 3.818 4.120 0.002 0.000 0.249 506 V C 2.345 178.471 176.094 0.053 0.000 1.056 506 V CA 2.426 64.848 62.300 0.203 0.000 1.022 506 V CB -1.048 30.794 31.823 0.031 0.000 0.641 506 V HN 0.564 nan 8.190 nan 0.000 0.445 507 F N 0.947 120.923 119.950 0.044 0.000 2.325 507 F HA -0.090 4.438 4.527 0.002 0.000 0.299 507 F C 2.462 178.287 175.800 0.041 0.000 1.090 507 F CA 1.411 59.422 58.000 0.019 0.000 1.392 507 F CB -0.497 38.482 39.000 -0.036 0.000 1.053 507 F HN 0.384 nan 8.300 nan 0.000 0.521 508 E N -0.310 120.021 120.200 0.219 0.000 2.482 508 E HA -0.086 4.265 4.350 0.002 0.000 0.196 508 E C 0.564 177.220 176.600 0.092 0.000 1.047 508 E CA 0.780 57.268 56.400 0.146 0.000 0.869 508 E CB -0.203 29.585 29.700 0.147 0.000 0.836 508 E HN 0.318 nan 8.360 nan 0.000 0.520 509 E N 1.532 121.775 120.200 0.072 0.000 2.685 509 E HA 0.038 4.389 4.350 0.002 0.000 0.208 509 E C 0.941 177.465 176.600 -0.127 0.000 0.996 509 E CA -0.048 56.323 56.400 -0.050 0.000 1.054 509 E CB 0.722 30.348 29.700 -0.122 0.000 1.075 509 E HN 0.426 nan 8.360 nan 0.000 0.460 510 K N 1.392 121.760 120.400 -0.054 0.000 2.074 510 K HA -0.225 4.096 4.320 0.002 0.000 0.209 510 K C 1.612 178.129 176.600 -0.139 0.000 1.048 510 K CA 1.582 57.831 56.287 -0.064 0.000 0.926 510 K CB -0.281 32.173 32.500 -0.077 0.000 0.713 510 K HN -0.033 nan 8.250 nan 0.000 0.444 511 E N 2.331 122.439 120.200 -0.153 0.000 2.284 511 E HA -0.250 4.101 4.350 0.002 0.000 0.200 511 E C 1.611 178.036 176.600 -0.292 0.000 1.008 511 E CA 1.429 57.726 56.400 -0.173 0.000 0.829 511 E CB -0.332 29.288 29.700 -0.133 0.000 0.744 511 E HN 0.546 nan 8.360 nan 0.000 0.491 512 R N -0.393 119.788 120.500 -0.531 0.000 2.240 512 R HA 0.112 4.453 4.340 0.002 0.000 0.203 512 R C 0.243 175.927 176.300 -1.027 0.000 1.011 512 R CA 0.551 56.124 56.100 -0.879 0.000 1.007 512 R CB -0.011 29.487 30.300 -1.337 0.000 0.911 512 R HN 0.129 nan 8.270 nan 0.000 0.468 513 F N 1.330 121.146 119.950 -0.223 0.000 2.564 513 F HA 0.317 4.845 4.527 0.002 0.000 0.361 513 F C -1.634 174.067 175.800 -0.164 0.000 1.161 513 F CA -2.479 55.402 58.000 -0.199 0.000 1.198 513 F CB 1.505 40.355 39.000 -0.251 0.000 1.424 513 F HN -0.199 nan 8.300 nan 0.000 0.517 514 P HA -0.080 nan 4.420 nan 0.000 0.225 514 P C 1.330 178.623 177.300 -0.013 0.000 1.148 514 P CA 0.974 64.057 63.100 -0.028 0.000 0.779 514 P CB 0.326 32.002 31.700 -0.042 0.000 0.780 515 G N -0.306 108.498 108.800 0.007 0.000 3.141 515 G HA2 0.128 4.089 3.960 0.002 0.000 0.218 515 G HA3 0.128 4.089 3.960 0.002 0.000 0.218 515 G C 0.286 175.164 174.900 -0.038 0.000 1.170 515 G CA -0.143 44.950 45.100 -0.012 0.000 0.769 515 G HN 0.218 nan 8.290 nan 0.000 0.546 516 L N 1.118 122.312 121.223 -0.048 0.000 2.331 516 L HA 0.474 4.815 4.340 0.002 0.000 0.278 516 L C 0.894 177.706 176.870 -0.095 0.000 1.106 516 L CA 0.163 54.922 54.840 -0.134 0.000 0.824 516 L CB 1.654 43.574 42.059 -0.232 0.000 1.142 516 L HN -0.079 nan 8.230 nan 0.000 0.443 517 V N 2.752 122.627 119.914 -0.066 0.000 2.695 517 V HA 0.425 4.546 4.120 0.002 0.000 0.230 517 V C 0.158 176.313 176.094 0.102 0.000 1.110 517 V CA 0.517 62.825 62.300 0.012 0.000 1.159 517 V CB -0.039 31.796 31.823 0.019 0.000 0.875 517 V HN 0.926 nan 8.190 nan 0.000 0.502 518 D N -1.891 118.618 120.400 0.183 0.000 2.972 518 D HA 0.141 4.782 4.640 0.002 0.000 0.294 518 D C -1.311 175.125 176.300 0.227 0.000 1.211 518 D CA 0.109 54.315 54.000 0.343 0.000 0.732 518 D CB 1.657 42.567 40.800 0.183 0.000 1.257 518 D HN 0.210 nan 8.370 nan 0.000 0.435 519 V N 0.237 120.148 119.914 -0.005 0.000 2.686 519 V HA 0.330 4.451 4.120 0.002 0.000 0.295 519 V C 1.886 178.003 176.094 0.038 0.000 1.055 519 V CA -0.550 61.702 62.300 -0.081 0.000 1.050 519 V CB 0.875 32.445 31.823 -0.423 0.000 0.984 519 V HN 0.479 nan 8.190 nan 0.000 0.482 520 V N 3.548 123.519 119.914 0.094 0.000 2.278 520 V HA -0.282 3.839 4.120 0.002 0.000 0.251 520 V C 2.857 179.059 176.094 0.179 0.000 1.062 520 V CA 2.995 65.392 62.300 0.161 0.000 1.038 520 V CB -1.087 30.825 31.823 0.149 0.000 0.646 520 V HN 1.243 nan 8.190 nan 0.000 0.447 521 S N 0.551 116.348 115.700 0.162 0.000 2.400 521 S HA -0.232 4.239 4.470 0.002 0.000 0.232 521 S C 1.654 176.332 174.600 0.130 0.000 1.025 521 S CA 1.752 60.050 58.200 0.163 0.000 0.993 521 S CB -0.631 62.700 63.200 0.218 0.000 0.808 521 S HN 0.642 nan 8.310 nan 0.000 0.478 522 N N 1.338 120.101 118.700 0.104 0.000 2.494 522 N HA 0.225 4.966 4.740 0.002 0.000 0.182 522 N C 1.257 176.813 175.510 0.076 0.000 1.076 522 N CA 0.547 53.639 53.050 0.070 0.000 0.908 522 N CB -0.310 38.184 38.487 0.011 0.000 0.967 522 N HN 0.477 nan 8.380 nan 0.000 0.449 523 L N -0.255 121.041 121.223 0.121 0.000 2.554 523 L HA 0.218 4.559 4.340 0.002 0.000 0.225 523 L C -0.025 176.862 176.870 0.027 0.000 1.104 523 L CA -0.138 54.797 54.840 0.159 0.000 0.866 523 L CB 0.158 42.412 42.059 0.325 0.000 1.047 523 L HN -0.068 nan 8.230 nan 0.000 0.468 524 I N 0.823 121.377 120.570 -0.027 0.000 2.496 524 I HA 0.027 4.198 4.170 0.002 0.000 0.285 524 I C 0.416 176.440 176.117 -0.154 0.000 1.080 524 I CA 0.340 61.517 61.300 -0.205 0.000 1.404 524 I CB 0.670 38.637 38.000 -0.054 0.000 1.403 524 I HN 0.055 nan 8.210 nan 0.000 0.539 525 E N 6.304 126.369 120.200 -0.226 0.000 2.220 525 E HA 0.641 4.992 4.350 0.002 0.000 0.256 525 E C -1.824 174.702 176.600 -0.124 0.000 0.881 525 E CA -0.469 55.855 56.400 -0.127 0.000 0.766 525 E CB 1.683 31.322 29.700 -0.101 0.000 1.187 525 E HN 0.422 nan 8.360 nan 0.000 0.419 526 V N 3.518 123.385 119.914 -0.077 0.000 3.048 526 V HA 0.239 4.360 4.120 0.002 0.000 0.303 526 V C -1.347 174.719 176.094 -0.047 0.000 1.214 526 V CA -0.888 61.385 62.300 -0.046 0.000 0.984 526 V CB 2.149 33.950 31.823 -0.037 0.000 1.054 526 V HN 0.861 nan 8.190 nan 0.000 0.430 527 D N 3.236 123.606 120.400 -0.050 0.000 2.488 527 D HA 0.016 4.657 4.640 0.002 0.000 0.238 527 D C 1.158 177.315 176.300 -0.239 0.000 1.138 527 D CA 1.053 54.943 54.000 -0.183 0.000 0.873 527 D CB 1.404 41.999 40.800 -0.342 0.000 1.183 527 D HN 0.787 nan 8.370 nan 0.000 0.458 528 E N 3.021 123.102 120.200 -0.199 0.000 2.147 528 E HA -0.295 4.056 4.350 0.002 0.000 0.199 528 E C 1.258 177.731 176.600 -0.212 0.000 1.005 528 E CA 1.296 57.599 56.400 -0.161 0.000 0.810 528 E CB 0.174 29.797 29.700 -0.127 0.000 0.736 528 E HN 0.486 nan 8.360 nan 0.000 0.460 529 K N -0.730 119.442 120.400 -0.380 0.000 2.211 529 K HA -0.170 4.151 4.320 0.002 0.000 0.204 529 K C 1.415 177.856 176.600 -0.265 0.000 1.047 529 K CA 1.477 57.519 56.287 -0.409 0.000 0.935 529 K CB -0.087 32.034 32.500 -0.631 0.000 0.728 529 K HN 0.444 nan 8.250 nan 0.000 0.452 530 Y N -0.352 119.902 120.300 -0.077 0.000 2.467 530 Y HA 0.030 4.581 4.550 0.002 0.000 0.250 530 Y C 2.356 178.206 175.900 -0.083 0.000 1.155 530 Y CA -0.297 57.746 58.100 -0.096 0.000 1.249 530 Y CB 0.282 38.665 38.460 -0.127 0.000 1.146 530 Y HN 0.082 nan 8.280 nan 0.000 0.524 531 S N 0.732 116.449 115.700 0.028 0.000 2.383 531 S HA -0.230 4.241 4.470 0.002 0.000 0.229 531 S C 1.818 176.431 174.600 0.021 0.000 1.030 531 S CA 0.997 59.205 58.200 0.014 0.000 1.002 531 S CB -0.652 62.538 63.200 -0.016 0.000 0.829 531 S HN 0.583 nan 8.310 nan 0.000 0.467 532 L N 1.093 122.324 121.223 0.014 0.000 2.017 532 L HA -0.055 4.286 4.340 0.002 0.000 0.208 532 L C 3.042 179.923 176.870 0.018 0.000 1.073 532 L CA 1.441 56.288 54.840 0.011 0.000 0.745 532 L CB -0.846 41.214 42.059 0.002 0.000 0.894 532 L HN 0.501 nan 8.230 nan 0.000 0.432 533 A N -0.858 121.973 122.820 0.019 0.000 1.877 533 A HA -0.173 4.148 4.320 0.002 0.000 0.216 533 A C 2.183 179.775 177.584 0.013 0.000 1.186 533 A CA 1.844 53.881 52.037 -0.000 0.000 0.620 533 A CB -0.882 18.100 19.000 -0.031 0.000 0.822 533 A HN 0.291 nan 8.150 nan 0.000 0.443 534 V N -0.381 119.545 119.914 0.020 0.000 2.343 534 V HA -0.223 3.898 4.120 0.002 0.000 0.247 534 V C 2.815 178.996 176.094 0.144 0.000 1.051 534 V CA 2.321 64.662 62.300 0.069 0.000 1.036 534 V CB -0.798 31.044 31.823 0.033 0.000 0.654 534 V HN 0.670 nan 8.190 nan 0.000 0.451 535 S N -0.730 115.021 115.700 0.086 0.000 2.370 535 S HA -0.192 4.279 4.470 0.002 0.000 0.226 535 S C 2.037 176.675 174.600 0.063 0.000 1.033 535 S CA 1.924 60.167 58.200 0.073 0.000 1.011 535 S CB -0.245 62.978 63.200 0.038 0.000 0.852 535 S HN 0.360 nan 8.310 nan 0.000 0.457 536 V N 1.348 121.292 119.914 0.050 0.000 2.453 536 V HA 0.010 4.131 4.120 0.002 0.000 0.247 536 V C 2.095 178.219 176.094 0.050 0.000 1.048 536 V CA 1.667 63.988 62.300 0.036 0.000 1.049 536 V CB -0.406 31.428 31.823 0.019 0.000 0.672 536 V HN 0.579 nan 8.190 nan 0.000 0.457 537 L N -0.761 120.516 121.223 0.089 0.000 2.093 537 L HA -0.132 4.209 4.340 0.002 0.000 0.208 537 L C 2.421 179.346 176.870 0.092 0.000 1.085 537 L CA 1.478 56.392 54.840 0.123 0.000 0.755 537 L CB -0.415 41.788 42.059 0.241 0.000 0.904 537 L HN 0.316 nan 8.230 nan 0.000 0.435 538 L N -0.802 120.488 121.223 0.112 0.000 2.093 538 L HA -0.027 4.314 4.340 0.002 0.000 0.208 538 L C 1.719 178.588 176.870 -0.003 0.000 1.085 538 L CA 0.767 55.616 54.840 0.015 0.000 0.755 538 L CB -0.957 41.143 42.059 0.069 0.000 0.904 538 L HN 0.482 nan 8.230 nan 0.000 0.435 539 G N -0.012 108.800 108.800 0.019 0.000 2.596 539 G HA2 -0.372 3.589 3.960 0.002 0.000 0.295 539 G HA3 -0.372 3.589 3.960 0.002 0.000 0.295 539 G C 0.812 175.720 174.900 0.013 0.000 1.240 539 G CA 0.024 45.130 45.100 0.009 0.000 0.985 539 G HN 0.403 nan 8.290 nan 0.000 0.555 540 G N -0.515 108.291 108.800 0.010 0.000 2.744 540 G HA2 0.249 4.210 3.960 0.002 0.000 0.211 540 G HA3 0.249 4.210 3.960 0.002 0.000 0.211 540 G C 1.788 176.708 174.900 0.033 0.000 1.143 540 G CA 2.037 47.150 45.100 0.022 0.000 0.788 540 G HN 1.867 nan 8.290 nan 0.000 0.534 541 T N -1.788 112.779 114.554 0.021 0.000 3.072 541 T HA 0.235 4.586 4.350 0.002 0.000 0.266 541 T C 2.443 177.178 174.700 0.059 0.000 1.127 541 T CA 1.202 63.322 62.100 0.034 0.000 1.107 541 T CB -0.058 68.807 68.868 -0.005 0.000 0.910 541 T HN 0.233 nan 8.240 nan 0.000 0.513 542 A N 2.366 125.224 122.820 0.063 0.000 2.024 542 A HA -0.157 4.164 4.320 0.002 0.000 0.220 542 A C 2.292 179.962 177.584 0.143 0.000 1.164 542 A CA 1.554 53.651 52.037 0.099 0.000 0.643 542 A CB -0.676 18.376 19.000 0.087 0.000 0.806 542 A HN 0.866 nan 8.150 nan 0.000 0.451 543 Q N -0.374 119.509 119.800 0.138 0.000 2.220 543 Q HA 0.205 4.546 4.340 0.002 0.000 0.205 543 Q C -0.234 175.838 176.000 0.121 0.000 0.865 543 Q CA -0.423 55.495 55.803 0.191 0.000 0.960 543 Q CB -0.360 28.507 28.738 0.215 0.000 1.097 543 Q HN 0.675 nan 8.270 nan 0.000 0.493 544 N N 1.277 120.034 118.700 0.094 0.000 2.479 544 N HA 0.193 4.934 4.740 0.002 0.000 0.257 544 N C -0.745 174.803 175.510 0.064 0.000 1.232 544 N CA -0.076 53.018 53.050 0.072 0.000 0.920 544 N CB 0.813 39.343 38.487 0.073 0.000 1.105 544 N HN 0.208 nan 8.380 nan 0.000 0.444 545 I N 2.087 122.689 120.570 0.053 0.000 2.315 545 I HA 0.156 4.327 4.170 0.002 0.000 0.291 545 I C -0.200 175.928 176.117 0.019 0.000 1.006 545 I CA -0.731 60.611 61.300 0.071 0.000 1.265 545 I CB 1.355 39.401 38.000 0.076 0.000 1.387 545 I HN 0.130 nan 8.210 nan 0.000 0.475 546 V N 7.481 127.415 119.914 0.032 0.000 2.432 546 V HA 0.378 4.499 4.120 0.002 0.000 0.275 546 V C 0.200 176.269 176.094 -0.043 0.000 1.043 546 V CA -0.458 61.831 62.300 -0.018 0.000 0.925 546 V CB 1.426 33.248 31.823 -0.003 0.000 0.985 546 V HN 0.567 nan 8.190 nan 0.000 0.466 547 V N 3.234 123.102 119.914 -0.077 0.000 3.074 547 V HA 0.608 4.729 4.120 0.002 0.000 0.314 547 V C 0.693 176.742 176.094 -0.075 0.000 1.117 547 V CA -0.916 61.333 62.300 -0.085 0.000 1.014 547 V CB 2.118 33.874 31.823 -0.111 0.000 1.057 547 V HN 0.642 nan 8.190 nan 0.000 0.438 548 R N 1.196 121.659 120.500 -0.060 0.000 2.200 548 R HA 0.203 4.544 4.340 0.002 0.000 0.208 548 R C -0.105 176.162 176.300 -0.056 0.000 1.033 548 R CA 1.300 57.368 56.100 -0.054 0.000 1.000 548 R CB -0.087 30.191 30.300 -0.037 0.000 0.906 548 R HN 0.990 nan 8.270 nan 0.000 0.462 549 N N -3.176 115.491 118.700 -0.054 0.000 2.825 549 N HA 0.086 4.827 4.740 0.002 0.000 0.253 549 N C 0.337 175.817 175.510 -0.050 0.000 1.426 549 N CA -0.730 52.291 53.050 -0.050 0.000 0.851 549 N CB 0.989 39.455 38.487 -0.034 0.000 1.470 549 N HN -0.348 nan 8.380 nan 0.000 0.517 550 V N -0.131 119.757 119.914 -0.045 0.000 2.490 550 V HA -0.214 3.907 4.120 0.002 0.000 0.250 550 V C 1.173 177.251 176.094 -0.025 0.000 1.061 550 V CA 1.840 64.116 62.300 -0.039 0.000 1.064 550 V CB -0.740 31.063 31.823 -0.033 0.000 0.670 550 V HN 0.691 nan 8.190 nan 0.000 0.461 551 D N 0.411 120.802 120.400 -0.016 0.000 2.104 551 D HA -0.154 4.487 4.640 0.002 0.000 0.194 551 D C 2.263 178.571 176.300 0.013 0.000 0.994 551 D CA 2.090 56.091 54.000 0.001 0.000 0.830 551 D CB -0.329 40.472 40.800 0.002 0.000 0.959 551 D HN 0.424 nan 8.370 nan 0.000 0.452 552 T N 1.128 115.684 114.554 0.003 0.000 2.788 552 T HA -0.108 4.243 4.350 0.002 0.000 0.268 552 T C 2.052 176.720 174.700 -0.053 0.000 1.044 552 T CA 1.352 63.459 62.100 0.011 0.000 1.139 552 T CB -0.212 68.643 68.868 -0.021 0.000 0.867 552 T HN 0.198 nan 8.240 nan 0.000 0.454 553 A N 1.906 124.688 122.820 -0.063 0.000 1.877 553 A HA -0.131 4.190 4.320 0.002 0.000 0.216 553 A C 2.275 179.833 177.584 -0.044 0.000 1.186 553 A CA 1.530 53.521 52.037 -0.077 0.000 0.620 553 A CB -0.399 18.563 19.000 -0.063 0.000 0.822 553 A HN 0.462 nan 8.150 nan 0.000 0.443 554 K N -0.327 120.067 120.400 -0.010 0.000 2.057 554 K HA 0.000 4.321 4.320 0.002 0.000 0.206 554 K C 2.331 178.965 176.600 0.056 0.000 1.050 554 K CA 0.999 57.296 56.287 0.017 0.000 0.935 554 K CB -0.326 32.186 32.500 0.019 0.000 0.715 554 K HN 0.428 nan 8.250 nan 0.000 0.439 555 A N 1.725 124.597 122.820 0.087 0.000 1.883 555 A HA -0.167 4.154 4.320 0.002 0.000 0.217 555 A C 2.144 179.892 177.584 0.273 0.000 1.186 555 A CA 1.370 53.527 52.037 0.201 0.000 0.624 555 A CB -0.638 18.532 19.000 0.282 0.000 0.822 555 A HN 0.171 nan 8.150 nan 0.000 0.444 556 I N -0.470 120.108 120.570 0.014 0.000 2.179 556 I HA -0.216 3.955 4.170 0.002 0.000 0.242 556 I C 2.369 178.540 176.117 0.090 0.000 1.088 556 I CA 1.156 62.354 61.300 -0.169 0.000 1.357 556 I CB -0.416 37.281 38.000 -0.506 0.000 1.051 556 I HN 0.159 nan 8.210 nan 0.000 0.409 557 V N 0.964 120.902 119.914 0.039 0.000 2.255 557 V HA -0.311 3.810 4.120 0.002 0.000 0.247 557 V C 2.569 178.710 176.094 0.079 0.000 1.051 557 V CA 2.350 64.677 62.300 0.045 0.000 1.018 557 V CB -0.712 31.123 31.823 0.021 0.000 0.641 557 V HN 0.460 nan 8.190 nan 0.000 0.445 558 E N 0.396 120.661 120.200 0.109 0.000 2.058 558 E HA -0.277 4.074 4.350 0.002 0.000 0.194 558 E C 1.945 178.638 176.600 0.154 0.000 0.997 558 E CA 1.895 58.362 56.400 0.112 0.000 0.801 558 E CB -0.609 29.163 29.700 0.121 0.000 0.746 558 E HN 0.491 nan 8.360 nan 0.000 0.450 559 F N 0.921 120.930 119.950 0.098 0.000 2.065 559 F HA -0.186 4.342 4.527 0.001 0.000 0.298 559 F C 1.895 177.744 175.800 0.083 0.000 1.112 559 F CA 1.876 59.956 58.000 0.134 0.000 1.212 559 F CB -0.481 38.699 39.000 0.301 0.000 0.975 559 F HN 0.099 nan 8.300 nan 0.000 0.476 560 L N 0.048 121.225 121.223 -0.077 0.000 2.201 560 L HA -0.175 4.166 4.340 0.002 0.000 0.212 560 L C 2.503 179.291 176.870 -0.138 0.000 1.105 560 L CA 1.363 56.085 54.840 -0.198 0.000 0.775 560 L CB -0.697 41.342 42.059 -0.034 0.000 0.913 560 L HN 0.171 nan 8.230 nan 0.000 0.440 561 K N -0.093 120.269 120.400 -0.062 0.000 2.211 561 K HA -0.163 4.159 4.320 0.002 0.000 0.203 561 K C 1.976 178.540 176.600 -0.059 0.000 1.050 561 K CA 1.064 57.326 56.287 -0.041 0.000 0.945 561 K CB 0.211 32.708 32.500 -0.005 0.000 0.732 561 K HN 0.418 nan 8.250 nan 0.000 0.451 562 Q N 0.003 119.750 119.800 -0.087 0.000 2.063 562 Q HA -0.068 4.273 4.340 0.002 0.000 0.194 562 Q C 1.546 177.474 176.000 -0.121 0.000 0.974 562 Q CA 1.417 57.172 55.803 -0.081 0.000 0.827 562 Q CB -0.160 28.547 28.738 -0.050 0.000 0.902 562 Q HN 0.540 nan 8.270 nan 0.000 0.462 563 N N 1.015 119.580 118.700 -0.224 0.000 2.571 563 N HA -0.115 4.626 4.740 0.002 0.000 0.189 563 N C -0.683 174.733 175.510 -0.156 0.000 1.154 563 N CA 0.173 53.098 53.050 -0.209 0.000 0.907 563 N CB -0.102 38.184 38.487 -0.335 0.000 0.977 563 N HN 0.128 nan 8.380 nan 0.000 0.449 564 E N -0.840 119.277 120.200 -0.138 0.000 2.165 564 E HA -0.269 4.082 4.350 0.002 0.000 0.203 564 E C 0.578 177.133 176.600 -0.076 0.000 1.335 564 E CA 0.116 56.463 56.400 -0.087 0.000 0.708 564 E CB -1.012 28.655 29.700 -0.055 0.000 1.105 564 E HN 0.728 nan 8.360 nan 0.000 0.346 565 A N 0.327 123.086 122.820 -0.101 0.000 2.030 565 A HA 0.425 4.746 4.320 0.002 0.000 0.215 565 A C 1.141 178.714 177.584 -0.018 0.000 1.164 565 A CA 1.439 53.442 52.037 -0.056 0.000 0.697 565 A CB 0.525 19.487 19.000 -0.064 0.000 0.827 565 A HN 0.757 nan 8.150 nan 0.000 0.457 566 G N -1.455 107.332 108.800 -0.021 0.000 2.352 566 G HA2 0.379 4.341 3.960 0.002 0.000 0.283 566 G HA3 0.379 4.341 3.960 0.002 0.000 0.283 566 G C -1.335 173.570 174.900 0.007 0.000 1.308 566 G CA -0.984 44.118 45.100 0.002 0.000 0.892 566 G HN 0.345 nan 8.290 nan 0.000 0.504 567 R N -0.901 119.610 120.500 0.019 0.000 2.732 567 R HA 0.805 5.146 4.340 0.002 0.000 0.278 567 R C -0.268 176.053 176.300 0.034 0.000 0.976 567 R CA -0.742 55.370 56.100 0.021 0.000 0.963 567 R CB 2.262 32.572 30.300 0.016 0.000 1.150 567 R HN 1.136 nan 8.270 nan 0.000 0.478 568 V N -2.190 117.743 119.914 0.031 0.000 3.159 568 V HA 0.637 4.758 4.120 0.002 0.000 0.308 568 V C -0.638 175.472 176.094 0.027 0.000 1.190 568 V CA -0.813 61.510 62.300 0.039 0.000 1.037 568 V CB 2.295 34.145 31.823 0.045 0.000 1.060 568 V HN 0.689 nan 8.190 nan 0.000 0.437 569 T N 3.129 117.702 114.554 0.033 0.000 2.779 569 T HA 0.756 5.107 4.350 0.002 0.000 0.280 569 T C -0.391 174.317 174.700 0.015 0.000 0.987 569 T CA -0.035 62.081 62.100 0.026 0.000 0.966 569 T CB 0.843 69.735 68.868 0.040 0.000 0.933 569 T HN 0.637 nan 8.240 nan 0.000 0.442 570 I N 3.344 123.909 120.570 -0.009 0.000 2.474 570 I HA 0.446 4.617 4.170 0.002 0.000 0.294 570 I C -0.570 175.511 176.117 -0.061 0.000 1.005 570 I CA -0.965 60.313 61.300 -0.037 0.000 1.113 570 I CB 1.823 39.786 38.000 -0.062 0.000 1.289 570 I HN 0.340 nan 8.210 nan 0.000 0.436 571 L N 7.621 128.792 121.223 -0.087 0.000 2.301 571 L HA 0.415 4.756 4.340 0.002 0.000 0.278 571 L C -2.383 174.378 176.870 -0.182 0.000 1.022 571 L CA -1.683 53.054 54.840 -0.172 0.000 0.854 571 L CB 1.161 43.107 42.059 -0.188 0.000 1.226 571 L HN 0.279 nan 8.230 nan 0.000 0.429 572 P HA 0.143 nan 4.420 nan 0.000 0.287 572 P C 0.902 178.097 177.300 -0.175 0.000 1.307 572 P CA -0.372 62.639 63.100 -0.147 0.000 0.777 572 P CB 1.366 32.998 31.700 -0.115 0.000 0.883 573 L N 2.368 123.503 121.223 -0.147 0.000 2.263 573 L HA -0.219 4.122 4.340 0.002 0.000 0.216 573 L C 1.845 178.645 176.870 -0.117 0.000 1.111 573 L CA 1.742 56.497 54.840 -0.141 0.000 0.773 573 L CB -0.752 41.248 42.059 -0.099 0.000 0.906 573 L HN 0.393 nan 8.230 nan 0.000 0.439 574 D N -0.690 119.651 120.400 -0.098 0.000 2.323 574 D HA -0.103 4.538 4.640 0.002 0.000 0.209 574 D C 1.934 178.187 176.300 -0.079 0.000 0.973 574 D CA 0.755 54.711 54.000 -0.074 0.000 0.874 574 D CB -0.101 40.666 40.800 -0.056 0.000 0.930 574 D HN 0.332 nan 8.370 nan 0.000 0.521 575 L N 0.340 121.497 121.223 -0.110 0.000 2.425 575 L HA 0.268 4.609 4.340 0.002 0.000 0.215 575 L C 1.251 178.039 176.870 -0.136 0.000 1.065 575 L CA -0.223 54.554 54.840 -0.104 0.000 0.842 575 L CB -0.171 41.828 42.059 -0.100 0.000 1.033 575 L HN -0.005 nan 8.230 nan 0.000 0.474 576 I N -1.278 119.143 120.570 -0.248 0.000 2.752 576 I HA 0.095 4.266 4.170 0.002 0.000 0.287 576 I C -0.236 175.821 176.117 -0.101 0.000 1.188 576 I CA -0.104 60.982 61.300 -0.356 0.000 1.427 576 I CB 0.288 37.770 38.000 -0.862 0.000 1.365 576 I HN -0.058 nan 8.210 nan 0.000 0.585 577 D N 4.393 124.844 120.400 0.084 0.000 2.274 577 D HA 0.396 5.037 4.640 0.002 0.000 0.239 577 D C 0.592 177.037 176.300 0.242 0.000 1.104 577 D CA -0.493 53.591 54.000 0.141 0.000 0.840 577 D CB 1.792 42.676 40.800 0.140 0.000 1.100 577 D HN 0.792 nan 8.370 nan 0.000 0.477 578 G N 2.040 110.944 108.800 0.174 0.000 3.453 578 G HA2 0.106 4.067 3.960 0.002 0.000 0.263 578 G HA3 0.106 4.067 3.960 0.002 0.000 0.263 578 G C 0.396 175.457 174.900 0.269 0.000 1.060 578 G CA -0.120 45.118 45.100 0.230 0.000 0.793 578 G HN 0.490 nan 8.290 nan 0.000 0.532 579 S N 0.497 116.302 115.700 0.175 0.000 2.585 579 S HA 0.741 5.212 4.470 0.002 0.000 0.273 579 S C -0.372 174.361 174.600 0.221 0.000 1.339 579 S CA -0.425 57.831 58.200 0.093 0.000 1.028 579 S CB 0.914 64.128 63.200 0.025 0.000 0.906 579 S HN 0.953 nan 8.310 nan 0.000 0.528 580 F N -1.593 118.362 119.950 0.008 0.000 2.799 580 F HA 0.611 5.139 4.527 0.001 0.000 0.316 580 F C -1.713 174.072 175.800 -0.025 0.000 1.155 580 F CA -1.296 56.704 58.000 0.000 0.000 0.916 580 F CB 0.759 39.764 39.000 0.009 0.000 1.294 580 F HN 0.606 nan 8.300 nan 0.000 0.447 581 N N 1.160 119.946 118.700 0.143 0.000 2.258 581 N HA 0.565 5.306 4.740 0.002 0.000 0.299 581 N C -1.337 174.236 175.510 0.105 0.000 1.047 581 N CA -1.155 51.904 53.050 0.015 0.000 0.814 581 N CB 2.270 40.765 38.487 0.014 0.000 1.413 581 N HN 0.470 nan 8.380 nan 0.000 0.478 582 R N 1.104 121.594 120.500 -0.017 0.000 2.637 582 R HA 0.449 4.790 4.340 0.002 0.000 0.269 582 R C -0.316 176.032 176.300 0.080 0.000 1.089 582 R CA -0.222 55.830 56.100 -0.080 0.000 1.177 582 R CB 0.787 30.946 30.300 -0.235 0.000 1.091 582 R HN 0.462 nan 8.270 nan 0.000 0.540 583 I N 1.040 121.735 120.570 0.208 0.000 2.359 583 I HA 0.145 4.316 4.170 0.002 0.000 0.284 583 I C -0.240 175.942 176.117 0.109 0.000 1.018 583 I CA -0.404 60.990 61.300 0.155 0.000 1.173 583 I CB 1.774 39.851 38.000 0.129 0.000 1.326 583 I HN 0.478 nan 8.210 nan 0.000 0.462 584 S N 4.668 120.427 115.700 0.099 0.000 2.575 584 S HA 0.220 4.691 4.470 0.002 0.000 0.295 584 S C 1.284 175.951 174.600 0.112 0.000 1.267 584 S CA 0.840 59.087 58.200 0.079 0.000 1.074 584 S CB 0.554 63.796 63.200 0.069 0.000 0.829 584 S HN 1.130 nan 8.310 nan 0.000 0.497 585 G N 2.357 111.180 108.800 0.038 0.000 2.299 585 G HA2 -0.256 3.705 3.960 0.002 0.000 0.237 585 G HA3 -0.256 3.705 3.960 0.002 0.000 0.237 585 G C 0.725 175.574 174.900 -0.085 0.000 1.027 585 G CA 0.224 45.358 45.100 0.056 0.000 0.619 585 G HN 0.587 nan 8.290 nan 0.000 0.513 586 L N 1.474 122.505 121.223 -0.320 0.000 2.013 586 L HA -0.130 4.211 4.340 0.002 0.000 0.212 586 L C 3.081 179.433 176.870 -0.864 0.000 1.073 586 L CA 2.731 57.143 54.840 -0.714 0.000 0.753 586 L CB -0.331 41.337 42.059 -0.652 0.000 0.890 586 L HN 0.675 nan 8.230 nan 0.000 0.432 587 E N -0.579 119.005 120.200 -1.028 0.000 2.401 587 E HA -0.223 4.128 4.350 0.002 0.000 0.199 587 E C 0.907 177.044 176.600 -0.772 0.000 1.023 587 E CA 0.958 56.374 56.400 -1.639 0.000 0.859 587 E CB -0.535 28.692 29.700 -0.789 0.000 0.780 587 E HN 0.578 nan 8.360 nan 0.000 0.523 588 N N 0.873 119.329 118.700 -0.406 0.000 2.280 588 N HA 0.023 4.764 4.740 0.002 0.000 0.192 588 N C -0.056 175.400 175.510 -0.089 0.000 1.109 588 N CA 0.064 53.015 53.050 -0.166 0.000 0.855 588 N CB 0.429 38.869 38.487 -0.080 0.000 0.974 588 N HN 0.150 nan 8.380 nan 0.000 0.482 589 E N 1.268 121.395 120.200 -0.122 0.000 2.390 589 E HA 0.053 4.404 4.350 0.002 0.000 0.261 589 E C 0.417 177.048 176.600 0.051 0.000 1.076 589 E CA -0.193 56.208 56.400 0.001 0.000 0.905 589 E CB 1.506 31.212 29.700 0.011 0.000 0.984 589 E HN 0.117 nan 8.360 nan 0.000 0.427 590 R N -0.008 120.527 120.500 0.057 0.000 2.491 590 R HA 0.242 4.583 4.340 0.002 0.000 0.283 590 R C 0.908 177.248 176.300 0.066 0.000 1.072 590 R CA 1.088 57.222 56.100 0.057 0.000 1.048 590 R CB 0.073 30.398 30.300 0.041 0.000 0.983 590 R HN 0.695 nan 8.270 nan 0.000 0.450 591 G N 3.623 112.460 108.800 0.061 0.000 2.217 591 G HA2 -0.310 3.651 3.960 0.002 0.000 0.246 591 G HA3 -0.310 3.651 3.960 0.002 0.000 0.246 591 G C -0.035 174.882 174.900 0.029 0.000 0.990 591 G CA 0.086 45.207 45.100 0.035 0.000 0.627 591 G HN 0.623 nan 8.290 nan 0.000 0.522 592 F N 1.769 121.666 119.950 -0.089 0.000 2.543 592 F HA 0.477 5.005 4.527 0.001 0.000 0.375 592 F C 1.316 177.033 175.800 -0.138 0.000 1.075 592 F CA 0.659 58.573 58.000 -0.143 0.000 1.225 592 F CB 1.151 40.054 39.000 -0.161 0.000 1.099 592 F HN -0.074 nan 8.300 nan 0.000 0.561 593 V N 4.670 124.129 119.914 -0.758 0.000 2.690 593 V HA 0.482 4.603 4.120 0.002 0.000 0.240 593 V C 1.018 176.569 176.094 -0.906 0.000 1.078 593 V CA 0.728 62.669 62.300 -0.599 0.000 1.102 593 V CB -0.209 31.313 31.823 -0.502 0.000 0.800 593 V HN 1.079 nan 8.190 nan 0.000 0.479 594 G N -1.845 106.071 108.800 -1.473 0.000 2.340 594 G HA2 0.318 4.279 3.960 0.002 0.000 0.300 594 G HA3 0.318 4.279 3.960 0.002 0.000 0.300 594 G C -1.765 172.664 174.900 -0.784 0.000 1.488 594 G CA -0.869 43.567 45.100 -1.108 0.000 0.878 594 G HN -0.043 nan 8.290 nan 0.000 0.618 595 Y N 1.056 121.198 120.300 -0.263 0.000 2.425 595 Y HA 0.364 4.915 4.550 0.002 0.000 0.331 595 Y C 1.914 177.628 175.900 -0.309 0.000 1.157 595 Y CA 0.938 58.926 58.100 -0.187 0.000 1.372 595 Y CB 1.539 39.976 38.460 -0.038 0.000 1.253 595 Y HN 0.808 nan 8.280 nan 0.000 0.536 596 A N 2.797 125.476 122.820 -0.236 0.000 1.940 596 A HA -0.196 4.125 4.320 0.002 0.000 0.219 596 A C 2.248 179.512 177.584 -0.534 0.000 1.176 596 A CA 1.965 53.702 52.037 -0.500 0.000 0.631 596 A CB -1.019 17.591 19.000 -0.650 0.000 0.814 596 A HN 0.728 nan 8.150 nan 0.000 0.446 597 V N 0.366 120.103 119.914 -0.295 0.000 2.568 597 V HA -0.227 3.894 4.120 0.002 0.000 0.253 597 V C 1.594 177.663 176.094 -0.042 0.000 1.072 597 V CA 2.690 64.913 62.300 -0.129 0.000 1.084 597 V CB -0.603 31.068 31.823 -0.254 0.000 0.676 597 V HN 0.577 nan 8.190 nan 0.000 0.469 598 D N -0.666 119.707 120.400 -0.045 0.000 2.271 598 D HA 0.048 4.689 4.640 0.002 0.000 0.206 598 D C 1.961 178.227 176.300 -0.056 0.000 0.967 598 D CA 0.796 54.799 54.000 0.006 0.000 0.867 598 D CB 0.092 40.934 40.800 0.069 0.000 0.960 598 D HN 0.434 nan 8.370 nan 0.000 0.509 599 L N 0.361 121.485 121.223 -0.166 0.000 2.270 599 L HA 0.051 4.392 4.340 0.002 0.000 0.210 599 L C 0.641 177.434 176.870 -0.129 0.000 1.104 599 L CA 0.347 55.081 54.840 -0.176 0.000 0.804 599 L CB 0.224 42.069 42.059 -0.356 0.000 0.937 599 L HN -0.214 nan 8.230 nan 0.000 0.450 600 V N 0.708 120.501 119.914 -0.201 0.000 2.427 600 V HA 0.210 4.331 4.120 0.002 0.000 0.286 600 V C -0.119 175.881 176.094 -0.156 0.000 1.034 600 V CA -0.736 61.434 62.300 -0.216 0.000 0.893 600 V CB 1.480 33.117 31.823 -0.310 0.000 0.982 600 V HN 0.148 nan 8.190 nan 0.000 0.452 601 K N 4.603 124.874 120.400 -0.215 0.000 2.206 601 K HA 0.668 4.989 4.320 0.002 0.000 0.264 601 K C -1.328 175.118 176.600 -0.256 0.000 0.967 601 K CA -0.197 56.018 56.287 -0.119 0.000 0.844 601 K CB 1.591 34.062 32.500 -0.048 0.000 1.099 601 K HN 0.425 nan 8.250 nan 0.000 0.441 602 F N 2.395 122.393 119.950 0.082 0.000 2.579 602 F HA 0.391 4.919 4.527 0.002 0.000 0.324 602 F C -1.727 174.111 175.800 0.063 0.000 1.058 602 F CA -2.265 55.784 58.000 0.082 0.000 0.944 602 F CB 1.165 40.223 39.000 0.098 0.000 1.245 602 F HN 0.403 nan 8.300 nan 0.000 0.477 603 P HA 0.071 nan 4.420 nan 0.000 0.269 603 P C 0.270 177.655 177.300 0.142 0.000 1.209 603 P CA 0.081 63.274 63.100 0.154 0.000 0.776 603 P CB 0.978 32.751 31.700 0.123 0.000 0.876 604 S N 1.442 117.202 115.700 0.101 0.000 2.399 604 S HA -0.235 4.236 4.470 0.002 0.000 0.235 604 S C 1.152 175.792 174.600 0.067 0.000 1.063 604 S CA 2.172 60.421 58.200 0.081 0.000 1.070 604 S CB -0.819 62.416 63.200 0.058 0.000 0.904 604 S HN 0.759 nan 8.310 nan 0.000 0.456 605 D N 0.519 120.953 120.400 0.057 0.000 2.328 605 D HA 0.032 4.673 4.640 0.002 0.000 0.226 605 D C 0.615 176.931 176.300 0.026 0.000 1.066 605 D CA 0.182 54.204 54.000 0.036 0.000 0.861 605 D CB -0.343 40.472 40.800 0.026 0.000 0.912 605 D HN 0.386 nan 8.370 nan 0.000 0.521 606 L N 0.011 121.260 121.223 0.043 0.000 3.289 606 L HA 0.265 4.606 4.340 0.002 0.000 0.291 606 L C 1.694 178.538 176.870 -0.044 0.000 1.279 606 L CA -0.279 54.556 54.840 -0.007 0.000 1.025 606 L CB 0.459 42.532 42.059 0.023 0.000 1.413 606 L HN -0.057 nan 8.230 nan 0.000 0.593 607 E N 1.001 121.215 120.200 0.024 0.000 2.085 607 E HA -0.174 4.177 4.350 0.002 0.000 0.194 607 E C 1.865 178.467 176.600 0.003 0.000 0.994 607 E CA 1.549 57.984 56.400 0.057 0.000 0.801 607 E CB 0.272 30.023 29.700 0.085 0.000 0.743 607 E HN 0.351 nan 8.360 nan 0.000 0.453 608 V N 1.380 121.284 119.914 -0.017 0.000 2.546 608 V HA -0.263 3.858 4.120 0.002 0.000 0.254 608 V C 2.389 178.451 176.094 -0.053 0.000 1.076 608 V CA 1.300 63.597 62.300 -0.005 0.000 1.087 608 V CB -0.590 31.219 31.823 -0.025 0.000 0.674 608 V HN 0.327 nan 8.190 nan 0.000 0.470 609 L N 1.429 122.514 121.223 -0.230 0.000 2.046 609 L HA -0.035 4.306 4.340 0.002 0.000 0.208 609 L C 2.412 179.050 176.870 -0.387 0.000 1.077 609 L CA 2.321 56.925 54.840 -0.394 0.000 0.747 609 L CB -1.319 40.273 42.059 -0.779 0.000 0.896 609 L HN 0.288 nan 8.230 nan 0.000 0.432 610 G N -1.263 107.306 108.800 -0.385 0.000 2.446 610 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 610 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 610 G C 1.549 176.565 174.900 0.193 0.000 1.168 610 G CA 0.634 45.840 45.100 0.177 0.000 0.771 610 G HN 0.570 nan 8.290 nan 0.000 0.551 611 G N 0.288 109.186 108.800 0.164 0.000 2.440 611 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 611 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 611 G C 1.650 176.629 174.900 0.133 0.000 1.154 611 G CA 0.988 46.209 45.100 0.202 0.000 0.767 611 G HN 0.388 nan 8.290 nan 0.000 0.552 612 F N 0.919 120.856 119.950 -0.021 0.000 2.146 612 F HA 0.152 4.679 4.527 0.001 0.000 0.298 612 F C 2.315 178.032 175.800 -0.138 0.000 1.096 612 F CA 1.005 58.967 58.000 -0.063 0.000 1.275 612 F CB -0.065 38.882 39.000 -0.090 0.000 1.008 612 F HN 0.041 nan 8.300 nan 0.000 0.480 613 L N -1.405 119.646 121.223 -0.287 0.000 2.179 613 L HA -0.093 4.248 4.340 0.002 0.000 0.208 613 L C 1.628 178.046 176.870 -0.753 0.000 1.096 613 L CA 1.103 55.575 54.840 -0.614 0.000 0.779 613 L CB -0.421 41.226 42.059 -0.687 0.000 0.922 613 L HN 0.128 nan 8.230 nan 0.000 0.443 614 F N -1.531 118.350 119.950 -0.114 0.000 2.712 614 F HA 0.353 4.882 4.527 0.002 0.000 0.297 614 F C 1.827 177.510 175.800 -0.195 0.000 1.114 614 F CA 0.262 58.183 58.000 -0.132 0.000 1.305 614 F CB -0.229 38.711 39.000 -0.100 0.000 1.086 614 F HN 0.082 nan 8.300 nan 0.000 0.599 615 G N 2.423 111.162 108.800 -0.101 0.000 2.634 615 G HA2 -0.440 3.521 3.960 0.002 0.000 0.309 615 G HA3 -0.440 3.521 3.960 0.002 0.000 0.309 615 G C 0.481 175.176 174.900 -0.340 0.000 1.265 615 G CA 0.704 45.719 45.100 -0.142 0.000 0.998 615 G HN 0.473 nan 8.290 nan 0.000 0.551 616 N N 0.580 119.248 118.700 -0.054 0.000 2.320 616 N HA 0.341 5.082 4.740 0.002 0.000 0.237 616 N C 0.389 176.015 175.510 0.194 0.000 1.129 616 N CA 0.658 53.754 53.050 0.077 0.000 0.854 616 N CB 0.312 38.951 38.487 0.253 0.000 1.083 616 N HN 0.521 nan 8.380 nan 0.000 0.504 617 S N 0.017 115.768 115.700 0.085 0.000 2.568 617 S HA 0.173 4.644 4.470 0.002 0.000 0.282 617 S C 0.071 174.673 174.600 0.003 0.000 1.338 617 S CA -0.530 57.704 58.200 0.056 0.000 1.045 617 S CB 1.226 64.471 63.200 0.075 0.000 0.873 617 S HN 0.291 nan 8.310 nan 0.000 0.516 618 V N 3.397 123.256 119.914 -0.091 0.000 2.864 618 V HA 0.723 4.844 4.120 0.002 0.000 0.314 618 V C -1.055 174.873 176.094 -0.276 0.000 1.073 618 V CA -0.579 61.565 62.300 -0.260 0.000 0.956 618 V CB 2.122 33.766 31.823 -0.299 0.000 1.023 618 V HN 0.594 nan 8.190 nan 0.000 0.435 619 V N 6.041 125.698 119.914 -0.429 0.000 2.448 619 V HA 0.690 4.811 4.120 0.002 0.000 0.295 619 V C -0.115 175.723 176.094 -0.426 0.000 1.025 619 V CA -0.110 61.965 62.300 -0.376 0.000 0.859 619 V CB 1.498 33.063 31.823 -0.430 0.000 0.988 619 V HN 0.991 nan 8.190 nan 0.000 0.431 620 V N 1.465 121.225 119.914 -0.258 0.000 3.126 620 V HA 0.605 4.726 4.120 0.002 0.000 0.314 620 V C 0.739 176.761 176.094 -0.120 0.000 1.138 620 V CA -0.567 61.616 62.300 -0.196 0.000 1.034 620 V CB 2.006 33.761 31.823 -0.113 0.000 1.075 620 V HN 0.695 nan 8.190 nan 0.000 0.442 621 E N 0.862 121.016 120.200 -0.076 0.000 2.047 621 E HA 0.036 4.387 4.350 0.002 0.000 0.191 621 E C 0.784 177.368 176.600 -0.026 0.000 0.987 621 E CA 1.776 58.152 56.400 -0.039 0.000 0.799 621 E CB 0.041 29.730 29.700 -0.018 0.000 0.752 621 E HN 0.987 nan 8.360 nan 0.000 0.449 622 T N -3.194 111.347 114.554 -0.022 0.000 2.883 622 T HA 0.276 4.627 4.350 0.002 0.000 0.296 622 T C 0.755 175.447 174.700 -0.013 0.000 1.117 622 T CA -0.851 61.241 62.100 -0.014 0.000 1.006 622 T CB 1.296 70.161 68.868 -0.006 0.000 1.191 622 T HN -0.014 nan 8.240 nan 0.000 0.508 623 L N 0.291 121.509 121.223 -0.010 0.000 2.083 623 L HA -0.085 4.256 4.340 0.002 0.000 0.209 623 L C 2.333 179.202 176.870 -0.001 0.000 1.083 623 L CA 1.873 56.709 54.840 -0.007 0.000 0.752 623 L CB -0.380 41.676 42.059 -0.004 0.000 0.899 623 L HN 0.859 nan 8.230 nan 0.000 0.433 624 D N -0.066 120.335 120.400 0.001 0.000 2.117 624 D HA -0.215 4.426 4.640 0.002 0.000 0.197 624 D C 1.550 177.857 176.300 0.011 0.000 0.987 624 D CA 1.406 55.410 54.000 0.007 0.000 0.829 624 D CB 0.137 40.941 40.800 0.007 0.000 0.961 624 D HN 0.391 nan 8.370 nan 0.000 0.460 625 D N 0.422 120.827 120.400 0.008 0.000 2.117 625 D HA -0.116 4.525 4.640 0.002 0.000 0.197 625 D C 2.013 178.321 176.300 0.013 0.000 0.987 625 D CA 1.115 55.123 54.000 0.014 0.000 0.829 625 D CB -0.395 40.408 40.800 0.005 0.000 0.961 625 D HN 0.195 nan 8.370 nan 0.000 0.460 626 A N 0.941 123.761 122.820 -0.001 0.000 1.865 626 A HA -0.189 4.132 4.320 0.002 0.000 0.217 626 A C 2.405 179.997 177.584 0.014 0.000 1.191 626 A CA 1.231 53.266 52.037 -0.003 0.000 0.623 626 A CB -0.869 18.123 19.000 -0.013 0.000 0.826 626 A HN 0.190 nan 8.150 nan 0.000 0.444 627 I N -1.116 119.463 120.570 0.015 0.000 2.226 627 I HA -0.244 3.927 4.170 0.002 0.000 0.245 627 I C 2.704 178.842 176.117 0.035 0.000 1.100 627 I CA 1.709 63.022 61.300 0.022 0.000 1.374 627 I CB -0.276 37.734 38.000 0.016 0.000 1.057 627 I HN 0.381 nan 8.210 nan 0.000 0.413 628 R N 0.871 121.394 120.500 0.038 0.000 2.070 628 R HA -0.192 4.149 4.340 0.002 0.000 0.233 628 R C 2.351 178.703 176.300 0.087 0.000 1.137 628 R CA 1.762 57.892 56.100 0.051 0.000 0.945 628 R CB -0.203 30.125 30.300 0.047 0.000 0.845 628 R HN 0.245 nan 8.270 nan 0.000 0.430 629 M N 0.418 120.075 119.600 0.096 0.000 2.159 629 M HA -0.166 4.315 4.480 0.002 0.000 0.263 629 M C 2.416 178.820 176.300 0.172 0.000 1.063 629 M CA 1.662 57.056 55.300 0.156 0.000 1.110 629 M CB -0.178 32.462 32.600 0.067 0.000 1.374 629 M HN 0.130 nan 8.290 nan 0.000 0.411 630 K N 0.779 121.237 120.400 0.096 0.000 2.026 630 K HA -0.188 4.133 4.320 0.002 0.000 0.208 630 K C 1.808 178.468 176.600 0.100 0.000 1.048 630 K CA 1.513 57.853 56.287 0.088 0.000 0.929 630 K CB 0.091 32.621 32.500 0.051 0.000 0.713 630 K HN 0.250 nan 8.250 nan 0.000 0.439 631 K N 0.544 120.991 120.400 0.079 0.000 2.025 631 K HA -0.146 4.175 4.320 0.002 0.000 0.207 631 K C 2.222 178.853 176.600 0.053 0.000 1.049 631 K CA 1.364 57.684 56.287 0.055 0.000 0.933 631 K CB -0.098 32.423 32.500 0.035 0.000 0.714 631 K HN 0.087 nan 8.250 nan 0.000 0.438 632 K N 0.092 120.536 120.400 0.072 0.000 2.152 632 K HA -0.165 4.156 4.320 0.002 0.000 0.206 632 K C 0.938 177.463 176.600 -0.125 0.000 1.048 632 K CA 1.500 57.779 56.287 -0.014 0.000 0.933 632 K CB 0.085 32.602 32.500 0.028 0.000 0.721 632 K HN 0.164 nan 8.250 nan 0.000 0.447 633 Y N -0.159 120.148 120.300 0.013 0.000 2.481 633 Y HA 0.311 4.862 4.550 0.001 0.000 0.247 633 Y C -0.183 175.730 175.900 0.022 0.000 1.151 633 Y CA -0.411 57.700 58.100 0.018 0.000 1.238 633 Y CB 0.704 39.178 38.460 0.023 0.000 1.179 633 Y HN -0.077 nan 8.280 nan 0.000 0.524 634 R N 0.902 121.485 120.500 0.138 0.000 3.333 634 R HA -0.198 4.143 4.340 0.002 0.000 0.256 634 R C -0.749 175.613 176.300 0.104 0.000 1.010 634 R CA 0.272 56.426 56.100 0.091 0.000 0.680 634 R CB -2.192 28.143 30.300 0.059 0.000 1.102 634 R HN 0.353 nan 8.270 nan 0.000 0.440 635 L N 1.406 122.700 121.223 0.120 0.000 2.490 635 L HA -0.056 4.285 4.340 0.002 0.000 0.274 635 L C 1.442 178.352 176.870 0.067 0.000 1.201 635 L CA 0.478 55.376 54.840 0.096 0.000 0.869 635 L CB 0.236 42.341 42.059 0.076 0.000 1.123 635 L HN 0.316 nan 8.230 nan 0.000 0.484 636 N N -0.572 118.167 118.700 0.064 0.000 2.204 636 N HA 0.039 4.780 4.740 0.002 0.000 0.219 636 N C 0.099 175.635 175.510 0.044 0.000 1.151 636 N CA -0.378 52.701 53.050 0.048 0.000 0.867 636 N CB 0.599 39.114 38.487 0.046 0.000 1.043 636 N HN 0.513 nan 8.380 nan 0.000 0.516 637 T N -0.128 114.456 114.554 0.050 0.000 2.944 637 T HA 0.400 4.751 4.350 0.002 0.000 0.284 637 T C -0.174 174.543 174.700 0.028 0.000 1.010 637 T CA -0.774 61.353 62.100 0.045 0.000 1.025 637 T CB 0.940 69.850 68.868 0.069 0.000 1.079 637 T HN 0.055 nan 8.240 nan 0.000 0.516 638 R N 1.733 122.244 120.500 0.020 0.000 2.594 638 R HA 0.513 4.854 4.340 0.002 0.000 0.272 638 R C -0.500 175.798 176.300 -0.002 0.000 1.074 638 R CA -0.125 55.980 56.100 0.009 0.000 1.105 638 R CB 0.368 30.673 30.300 0.009 0.000 1.008 638 R HN 0.519 nan 8.270 nan 0.000 0.472 639 I N 1.016 121.578 120.570 -0.013 0.000 2.533 639 I HA 0.426 4.597 4.170 0.002 0.000 0.290 639 I C -0.539 175.555 176.117 -0.040 0.000 1.056 639 I CA -0.676 60.600 61.300 -0.039 0.000 1.057 639 I CB 2.207 40.187 38.000 -0.035 0.000 1.240 639 I HN 0.621 nan 8.210 nan 0.000 0.423 640 A N 3.482 126.264 122.820 -0.064 0.000 2.374 640 A HA 0.880 5.201 4.320 0.002 0.000 0.317 640 A C -0.207 177.332 177.584 -0.074 0.000 1.094 640 A CA -0.543 51.462 52.037 -0.053 0.000 0.765 640 A CB 1.523 20.497 19.000 -0.043 0.000 1.268 640 A HN 0.699 nan 8.150 nan 0.000 0.438 641 T N -0.429 114.095 114.554 -0.050 0.000 2.952 641 T HA 0.521 4.872 4.350 0.002 0.000 0.286 641 T C 1.058 175.737 174.700 -0.035 0.000 1.024 641 T CA -0.706 61.364 62.100 -0.050 0.000 1.029 641 T CB 0.636 69.485 68.868 -0.032 0.000 1.094 641 T HN 0.401 nan 8.240 nan 0.000 0.515 642 L N 0.191 121.398 121.223 -0.027 0.000 2.127 642 L HA -0.063 4.278 4.340 0.002 0.000 0.211 642 L C 1.872 178.742 176.870 -0.000 0.000 1.089 642 L CA 1.272 56.113 54.840 0.003 0.000 0.757 642 L CB -0.506 41.564 42.059 0.018 0.000 0.899 642 L HN 0.678 nan 8.230 nan 0.000 0.434 643 D N -0.095 120.301 120.400 -0.008 0.000 2.363 643 D HA 0.037 4.678 4.640 0.002 0.000 0.220 643 D C 1.528 177.824 176.300 -0.007 0.000 0.994 643 D CA 1.058 55.053 54.000 -0.008 0.000 0.890 643 D CB 0.311 41.106 40.800 -0.009 0.000 0.906 643 D HN 0.395 nan 8.370 nan 0.000 0.530 644 G N 0.723 109.518 108.800 -0.008 0.000 2.134 644 G HA2 -0.244 3.717 3.960 0.002 0.000 0.209 644 G HA3 -0.244 3.717 3.960 0.002 0.000 0.209 644 G C 0.022 174.918 174.900 -0.006 0.000 0.993 644 G CA -0.321 44.776 45.100 -0.005 0.000 0.669 644 G HN 0.290 nan 8.290 nan 0.000 0.519 645 E N -0.885 119.310 120.200 -0.010 0.000 2.318 645 E HA 0.765 5.116 4.350 0.002 0.000 0.265 645 E C -0.118 176.476 176.600 -0.010 0.000 1.069 645 E CA -0.621 55.774 56.400 -0.009 0.000 0.893 645 E CB 1.802 31.496 29.700 -0.009 0.000 1.076 645 E HN 0.393 nan 8.360 nan 0.000 0.414 646 L N 2.525 123.744 121.223 -0.006 0.000 2.410 646 L HA 0.519 4.860 4.340 0.002 0.000 0.270 646 L C -1.683 175.185 176.870 -0.004 0.000 0.983 646 L CA -0.236 54.601 54.840 -0.006 0.000 0.822 646 L CB 1.311 43.370 42.059 -0.001 0.000 1.285 646 L HN 0.525 nan 8.230 nan 0.000 0.409 647 I N 4.269 124.836 120.570 -0.005 0.000 2.355 647 I HA 0.360 4.531 4.170 0.002 0.000 0.288 647 I C 0.370 176.488 176.117 0.002 0.000 0.999 647 I CA -0.543 60.757 61.300 -0.001 0.000 1.163 647 I CB 1.831 39.831 38.000 0.000 0.000 1.316 647 I HN 0.802 nan 8.210 nan 0.000 0.454 648 S N 4.044 119.746 115.700 0.003 0.000 2.596 648 S HA 0.159 4.630 4.470 0.002 0.000 0.260 648 S C 1.464 176.069 174.600 0.008 0.000 1.336 648 S CA -0.002 58.200 58.200 0.004 0.000 0.993 648 S CB 1.339 64.540 63.200 0.003 0.000 0.923 648 S HN 0.811 nan 8.310 nan 0.000 0.567 649 G N 0.426 109.231 108.800 0.009 0.000 2.450 649 G HA2 -0.172 3.789 3.960 0.002 0.000 0.220 649 G HA3 -0.172 3.789 3.960 0.002 0.000 0.220 649 G C 1.343 176.253 174.900 0.018 0.000 1.130 649 G CA 0.243 45.352 45.100 0.016 0.000 0.760 649 G HN 0.760 nan 8.290 nan 0.000 0.557 650 R N -0.236 120.272 120.500 0.013 0.000 2.388 650 R HA 0.286 4.627 4.340 0.002 0.000 0.247 650 R C 1.524 177.832 176.300 0.013 0.000 0.931 650 R CA 0.433 56.541 56.100 0.013 0.000 1.082 650 R CB 0.255 30.561 30.300 0.011 0.000 1.135 650 R HN 0.371 nan 8.270 nan 0.000 0.525 651 G N 0.190 108.998 108.800 0.013 0.000 2.157 651 G HA2 -0.283 3.678 3.960 0.002 0.000 0.239 651 G HA3 -0.283 3.678 3.960 0.002 0.000 0.239 651 G C 0.158 175.063 174.900 0.008 0.000 0.982 651 G CA -0.064 45.043 45.100 0.012 0.000 0.650 651 G HN 0.447 nan 8.290 nan 0.000 0.527 652 A N 0.287 123.111 122.820 0.007 0.000 2.409 652 A HA 0.690 5.011 4.320 0.002 0.000 0.262 652 A C 0.396 177.982 177.584 0.003 0.000 1.113 652 A CA 0.076 52.116 52.037 0.004 0.000 0.790 652 A CB 0.229 19.231 19.000 0.003 0.000 1.046 652 A HN 0.742 nan 8.150 nan 0.000 0.496 653 I N 2.610 123.182 120.570 0.003 0.000 2.339 653 I HA 0.265 4.436 4.170 0.002 0.000 0.290 653 I C -0.111 176.006 176.117 0.000 0.000 0.994 653 I CA -0.049 61.252 61.300 0.001 0.000 1.191 653 I CB 1.822 39.823 38.000 0.002 0.000 1.343 653 I HN 0.536 nan 8.210 nan 0.000 0.458 654 T N 4.761 119.315 114.554 -0.001 0.000 2.779 654 T HA 0.706 5.057 4.350 0.002 0.000 0.280 654 T C 0.123 174.822 174.700 -0.002 0.000 0.987 654 T CA -0.642 61.457 62.100 -0.001 0.000 0.966 654 T CB 1.721 70.589 68.868 -0.001 0.000 0.933 654 T HN 0.871 nan 8.240 nan 0.000 0.442 655 G N 0.487 109.286 108.800 -0.003 0.000 2.649 655 G HA2 0.811 4.772 3.960 0.002 0.000 0.290 655 G HA3 0.811 4.772 3.960 0.002 0.000 0.290 655 G C -0.446 174.452 174.900 -0.004 0.000 1.426 655 G CA -0.152 44.946 45.100 -0.003 0.000 0.794 655 G HN 1.050 nan 8.290 nan 0.000 0.483 656 G N -1.114 107.683 108.800 -0.004 0.000 2.440 656 G HA2 0.376 4.337 3.960 0.002 0.000 0.684 656 G HA3 0.376 4.337 3.960 0.002 0.000 0.684 656 G C -1.187 173.710 174.900 -0.006 0.000 1.309 656 G CA -0.810 44.287 45.100 -0.005 0.000 0.931 656 G HN 0.725 nan 8.290 nan 0.000 0.612 657 R N 0.141 120.637 120.500 -0.006 0.000 2.628 657 R HA 0.532 4.873 4.340 0.002 0.000 0.288 657 R C -0.398 175.898 176.300 -0.008 0.000 0.980 657 R CA -0.970 55.125 56.100 -0.008 0.000 0.891 657 R CB 2.297 32.592 30.300 -0.008 0.000 1.188 657 R HN 0.533 nan 8.270 nan 0.000 0.450 658 E N 0.000 120.195 120.200 -0.009 0.000 2.725 658 E HA 0.000 4.351 4.350 0.002 0.000 0.291 658 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 658 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440