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 2b24_1_B DATA FIRST_RESID 515 DATA SEQUENCE SDTTVREITE WLYMEAELLD AGKYREWLAL VTEDLSYVVP IRVTREREAV DATA SEQUENCE TDVVEGMTHM DDDADSMEMR VLRLETEYAW AEDPPSRSRH FVTNVRVATG DATA SEQUENCE DSEDEFKVTS NLLLYRTRGD VATYDVLSGE RTDVLRRAGD SFLMAKRVVL DATA SEQUENCE LDQTTIMTHN LALIM 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 515 S HA 0.000 nan 4.470 nan 0.000 0.327 515 S C 0.000 174.603 174.600 0.005 0.000 1.055 515 S CA 0.000 58.220 58.200 0.033 0.000 1.107 515 S CB 0.000 63.207 63.200 0.011 0.000 0.593 516 D N 1.077 121.468 120.400 -0.016 0.000 10.402 516 D HA -0.185 4.455 4.640 -0.000 0.000 0.326 516 D C 0.559 176.844 176.300 -0.026 0.000 2.852 516 D CA 1.849 55.836 54.000 -0.021 0.000 2.480 516 D CB -0.287 40.509 40.800 -0.006 0.000 1.077 516 D HN 0.547 nan 8.370 nan 0.000 0.857 517 T N 1.133 115.669 114.554 -0.030 0.000 10.235 517 T HA -0.323 4.027 4.350 -0.000 0.000 0.395 517 T C 1.463 176.142 174.700 -0.037 0.000 1.613 517 T CA 2.738 64.824 62.100 -0.024 0.000 2.565 517 T CB -1.088 67.776 68.868 -0.006 0.000 2.818 517 T HN 0.545 nan 8.240 nan 0.000 1.101 518 T N 0.360 114.871 114.554 -0.072 0.000 3.035 518 T HA 0.142 4.492 4.350 -0.000 0.000 0.259 518 T C 1.852 176.405 174.700 -0.243 0.000 1.078 518 T CA 1.133 63.143 62.100 -0.149 0.000 1.132 518 T CB 0.038 68.766 68.868 -0.233 0.000 0.900 518 T HN 0.370 nan 8.240 nan 0.000 0.480 519 V N 1.694 121.502 119.914 -0.177 0.000 2.270 519 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 519 V C 2.624 178.629 176.094 -0.149 0.000 1.043 519 V CA 1.516 63.715 62.300 -0.168 0.000 1.014 519 V CB -0.501 31.261 31.823 -0.102 0.000 0.645 519 V HN 0.322 nan 8.190 nan 0.000 0.447 520 R N -0.364 120.079 120.500 -0.095 0.000 2.200 520 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 520 R C 2.082 178.339 176.300 -0.072 0.000 1.127 520 R CA 1.672 57.730 56.100 -0.071 0.000 0.989 520 R CB 0.000 30.282 30.300 -0.031 0.000 0.869 520 R HN 0.640 nan 8.270 nan 0.000 0.459 521 E N -0.756 119.402 120.200 -0.071 0.000 2.251 521 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 521 E C 1.868 178.423 176.600 -0.076 0.000 0.964 521 E CA 0.236 56.641 56.400 0.008 0.000 0.868 521 E CB 0.243 30.025 29.700 0.136 0.000 0.828 521 E HN 0.275 nan 8.360 nan 0.000 0.481 522 I N 0.753 121.127 120.570 -0.326 0.000 2.406 522 I HA -0.183 3.987 4.170 -0.000 0.000 0.249 522 I C 2.236 178.198 176.117 -0.259 0.000 1.122 522 I CA 0.946 61.937 61.300 -0.516 0.000 1.431 522 I CB 0.021 37.591 38.000 -0.717 0.000 1.087 522 I HN 0.054 nan 8.210 nan 0.000 0.424 523 T N 0.261 114.646 114.554 -0.282 0.000 2.746 523 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 523 T C 1.666 175.983 174.700 -0.638 0.000 1.039 523 T CA 1.363 63.204 62.100 -0.432 0.000 1.142 523 T CB -0.213 68.428 68.868 -0.378 0.000 0.866 523 T HN 0.397 nan 8.240 nan 0.000 0.444 524 E N -0.634 119.369 120.200 -0.328 0.000 2.347 524 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 524 E C 1.759 178.352 176.600 -0.011 0.000 1.008 524 E CA 0.327 56.625 56.400 -0.171 0.000 0.852 524 E CB -0.061 29.624 29.700 -0.027 0.000 0.783 524 E HN 0.613 nan 8.360 nan 0.000 0.505 525 W N 1.296 122.499 121.300 -0.161 0.000 2.407 525 W HA -0.088 4.572 4.660 -0.000 0.000 0.305 525 W C 1.717 178.204 176.519 -0.054 0.000 1.196 525 W CA 1.027 58.325 57.345 -0.078 0.000 1.311 525 W CB -0.101 29.296 29.460 -0.105 0.000 1.135 525 W HN -0.068 nan 8.180 nan 0.000 0.514 526 L N -0.524 120.829 121.223 0.217 0.000 2.191 526 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 526 L C 2.123 179.095 176.870 0.169 0.000 1.103 526 L CA 1.319 56.263 54.840 0.174 0.000 0.769 526 L CB -0.968 41.173 42.059 0.136 0.000 0.908 526 L HN 0.185 nan 8.230 nan 0.000 0.438 527 Y N -1.440 118.855 120.300 -0.008 0.000 2.365 527 Y HA -0.156 4.394 4.550 -0.000 0.000 0.293 527 Y C 2.702 178.535 175.900 -0.111 0.000 1.119 527 Y CA 0.134 58.204 58.100 -0.050 0.000 1.203 527 Y CB 0.087 38.531 38.460 -0.027 0.000 1.026 527 Y HN 0.178 nan 8.280 nan 0.000 0.549 528 M N 0.853 120.456 119.600 0.004 0.000 2.200 528 M HA -0.178 4.302 4.480 -0.000 0.000 0.265 528 M C 1.943 178.114 176.300 -0.215 0.000 1.066 528 M CA 1.679 56.908 55.300 -0.117 0.000 1.127 528 M CB -0.364 32.137 32.600 -0.164 0.000 1.379 528 M HN 0.269 nan 8.290 nan 0.000 0.420 529 E N 0.425 120.426 120.200 -0.332 0.000 2.058 529 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 529 E C 1.839 178.324 176.600 -0.191 0.000 0.997 529 E CA 1.600 57.823 56.400 -0.294 0.000 0.801 529 E CB -0.070 29.385 29.700 -0.407 0.000 0.746 529 E HN 0.627 nan 8.360 nan 0.000 0.450 530 A N 1.231 123.951 122.820 -0.166 0.000 1.933 530 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 530 A C 2.036 179.465 177.584 -0.258 0.000 1.175 530 A CA 1.663 53.551 52.037 -0.248 0.000 0.628 530 A CB -0.548 18.395 19.000 -0.094 0.000 0.814 530 A HN 0.425 nan 8.150 nan 0.000 0.444 531 E N -0.893 119.203 120.200 -0.173 0.000 2.204 531 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 531 E C 1.674 178.170 176.600 -0.173 0.000 0.989 531 E CA 0.816 57.123 56.400 -0.154 0.000 0.824 531 E CB -0.072 29.564 29.700 -0.106 0.000 0.756 531 E HN 0.430 nan 8.360 nan 0.000 0.477 532 L N 0.251 121.356 121.223 -0.195 0.000 2.131 532 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 532 L C 2.080 178.752 176.870 -0.331 0.000 1.087 532 L CA 0.857 55.579 54.840 -0.197 0.000 0.767 532 L CB -0.372 41.610 42.059 -0.127 0.000 0.917 532 L HN 0.216 nan 8.230 nan 0.000 0.441 533 L N -0.589 120.352 121.223 -0.470 0.000 2.072 533 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 533 L C 1.899 178.485 176.870 -0.474 0.000 1.079 533 L CA 1.578 55.978 54.840 -0.733 0.000 0.752 533 L CB -0.955 40.533 42.059 -0.951 0.000 0.906 533 L HN 0.288 nan 8.230 nan 0.000 0.436 534 D N -0.843 119.378 120.400 -0.297 0.000 2.348 534 D HA -0.008 4.632 4.640 -0.000 0.000 0.216 534 D C 1.758 177.999 176.300 -0.100 0.000 0.970 534 D CA 1.005 54.941 54.000 -0.108 0.000 0.889 534 D CB 0.237 40.988 40.800 -0.082 0.000 0.912 534 D HN 0.331 nan 8.370 nan 0.000 0.524 535 A N -0.312 122.420 122.820 -0.146 0.000 2.348 535 A HA 0.484 4.804 4.320 -0.000 0.000 0.224 535 A C 1.792 179.327 177.584 -0.082 0.000 1.227 535 A CA 0.726 52.704 52.037 -0.098 0.000 0.885 535 A CB 0.189 19.129 19.000 -0.099 0.000 0.933 535 A HN 0.184 nan 8.150 nan 0.000 0.506 536 G N 0.083 108.806 108.800 -0.128 0.000 2.179 536 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 536 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 536 G C 0.258 175.145 174.900 -0.022 0.000 0.977 536 G CA 0.358 45.444 45.100 -0.023 0.000 0.641 536 G HN 0.465 nan 8.290 nan 0.000 0.533 537 K N 0.816 121.132 120.400 -0.140 0.000 2.278 537 K HA 0.336 4.656 4.320 -0.000 0.000 0.237 537 K C 0.657 177.209 176.600 -0.080 0.000 1.229 537 K CA -0.344 55.904 56.287 -0.064 0.000 1.155 537 K CB -0.046 32.416 32.500 -0.063 0.000 1.590 537 K HN 0.469 nan 8.250 nan 0.000 0.290 538 Y N 0.488 120.796 120.300 0.013 0.000 2.263 538 Y HA -0.184 4.366 4.550 -0.000 0.000 0.292 538 Y C 2.623 178.622 175.900 0.166 0.000 1.130 538 Y CA 1.117 59.252 58.100 0.058 0.000 1.179 538 Y CB -0.040 38.404 38.460 -0.025 0.000 0.998 538 Y HN 0.329 nan 8.280 nan 0.000 0.532 539 R N 1.091 121.731 120.500 0.232 0.000 2.081 539 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 539 R C 1.810 178.184 176.300 0.123 0.000 1.131 539 R CA 1.851 58.046 56.100 0.158 0.000 0.960 539 R CB -0.499 29.858 30.300 0.094 0.000 0.856 539 R HN 0.294 nan 8.270 nan 0.000 0.436 540 E N -1.130 119.127 120.200 0.094 0.000 2.150 540 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 540 E C 1.542 178.178 176.600 0.060 0.000 0.985 540 E CA 1.201 57.630 56.400 0.049 0.000 0.814 540 E CB -0.312 29.398 29.700 0.015 0.000 0.752 540 E HN 0.498 nan 8.360 nan 0.000 0.466 541 W N 0.842 122.092 121.300 -0.083 0.000 2.425 541 W HA -0.138 4.522 4.660 -0.000 0.000 0.277 541 W C 1.694 178.201 176.519 -0.019 0.000 1.231 541 W CA 0.551 57.836 57.345 -0.101 0.000 1.248 541 W CB -0.017 29.351 29.460 -0.154 0.000 1.117 541 W HN 0.022 nan 8.180 nan 0.000 0.568 542 L N 1.157 122.416 121.223 0.059 0.000 2.478 542 L HA 0.157 4.497 4.340 -0.000 0.000 0.223 542 L C 2.331 179.111 176.870 -0.150 0.000 1.140 542 L CA 1.652 56.442 54.840 -0.084 0.000 0.842 542 L CB -1.004 41.126 42.059 0.118 0.000 0.953 542 L HN 0.085 nan 8.230 nan 0.000 0.452 543 A N -0.937 121.815 122.820 -0.113 0.000 1.968 543 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 543 A C 1.393 178.919 177.584 -0.096 0.000 1.169 543 A CA 0.498 52.489 52.037 -0.077 0.000 0.638 543 A CB -0.467 18.509 19.000 -0.040 0.000 0.812 543 A HN 0.360 nan 8.150 nan 0.000 0.446 544 L N -1.201 119.907 121.223 -0.191 0.000 2.420 544 L HA 0.382 4.722 4.340 -0.000 0.000 0.198 544 L C 1.033 177.762 176.870 -0.235 0.000 1.165 544 L CA 0.118 54.877 54.840 -0.135 0.000 0.863 544 L CB -0.577 41.344 42.059 -0.229 0.000 1.371 544 L HN 0.714 nan 8.230 nan 0.000 0.536 545 V N -2.760 117.052 119.914 -0.171 0.000 3.670 545 V HA -0.218 3.902 4.120 -0.000 0.000 0.524 545 V C -0.529 175.533 176.094 -0.054 0.000 0.682 545 V CA 0.478 62.695 62.300 -0.139 0.000 2.081 545 V CB -1.509 30.151 31.823 -0.271 0.000 2.492 545 V HN 0.921 nan 8.190 nan 0.000 0.515 546 T N 4.252 118.798 114.554 -0.013 0.000 2.912 546 T HA 0.611 4.961 4.350 -0.000 0.000 0.288 546 T C 0.999 175.704 174.700 0.009 0.000 1.030 546 T CA 0.073 62.174 62.100 0.002 0.000 1.020 546 T CB 1.612 70.487 68.868 0.011 0.000 1.056 546 T HN 1.125 nan 8.240 nan 0.000 0.480 547 E N 1.484 121.688 120.200 0.008 0.000 2.267 547 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 547 E C 0.536 177.149 176.600 0.022 0.000 0.998 547 E CA 1.113 57.521 56.400 0.013 0.000 0.830 547 E CB -0.117 29.588 29.700 0.009 0.000 0.751 547 E HN 0.714 nan 8.360 nan 0.000 0.491 548 D N 1.301 121.714 120.400 0.022 0.000 2.722 548 D HA 0.080 4.720 4.640 -0.000 0.000 0.239 548 D C 0.467 176.793 176.300 0.043 0.000 1.249 548 D CA -0.658 53.360 54.000 0.029 0.000 0.830 548 D CB -0.522 40.290 40.800 0.020 0.000 1.025 548 D HN 0.055 nan 8.370 nan 0.000 0.486 549 L N 0.606 121.862 121.223 0.056 0.000 2.506 549 L HA 0.208 4.548 4.340 -0.000 0.000 0.281 549 L C -0.214 176.721 176.870 0.108 0.000 1.228 549 L CA 0.479 55.372 54.840 0.088 0.000 0.850 549 L CB 1.098 43.220 42.059 0.105 0.000 1.110 549 L HN 0.023 nan 8.230 nan 0.000 0.496 550 S N 3.973 119.749 115.700 0.127 0.000 2.789 550 S HA 0.345 4.815 4.470 -0.000 0.000 0.286 550 S C -1.385 173.327 174.600 0.187 0.000 1.153 550 S CA -0.462 57.820 58.200 0.136 0.000 1.084 550 S CB 0.118 63.367 63.200 0.082 0.000 1.036 550 S HN 0.577 nan 8.310 nan 0.000 0.484 551 Y N 5.584 125.955 120.300 0.119 0.000 2.417 551 Y HA 0.614 5.164 4.550 -0.000 0.000 0.336 551 Y C -0.364 175.604 175.900 0.114 0.000 0.961 551 Y CA -0.507 57.680 58.100 0.145 0.000 1.215 551 Y CB 0.938 39.520 38.460 0.203 0.000 1.120 551 Y HN 0.482 nan 8.280 nan 0.000 0.499 552 V N 6.409 126.338 119.914 0.025 0.000 2.680 552 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 552 V C -1.769 174.337 176.094 0.020 0.000 1.052 552 V CA -0.575 61.771 62.300 0.076 0.000 0.908 552 V CB 1.983 33.840 31.823 0.057 0.000 1.001 552 V HN 0.433 nan 8.190 nan 0.000 0.431 553 V N 7.483 127.464 119.914 0.111 0.000 2.289 553 V HA 0.430 4.550 4.120 -0.000 0.000 0.272 553 V C -2.324 173.859 176.094 0.149 0.000 1.026 553 V CA -1.612 60.763 62.300 0.126 0.000 0.807 553 V CB 0.953 32.894 31.823 0.196 0.000 1.044 553 V HN 0.855 nan 8.190 nan 0.000 0.443 554 P HA 0.188 nan 4.420 nan 0.000 0.270 554 P C -0.104 177.246 177.300 0.083 0.000 1.227 554 P CA 0.091 63.226 63.100 0.058 0.000 0.788 554 P CB 0.840 32.563 31.700 0.038 0.000 0.926 555 I N 1.601 122.139 120.570 -0.054 0.000 2.440 555 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 555 I C 1.074 177.195 176.117 0.007 0.000 0.995 555 I CA -0.363 60.873 61.300 -0.107 0.000 1.306 555 I CB 0.721 38.562 38.000 -0.266 0.000 1.407 555 I HN 0.134 nan 8.210 nan 0.000 0.501 556 R N 4.286 124.821 120.500 0.058 0.000 2.803 556 R HA 0.777 5.117 4.340 -0.000 0.000 0.276 556 R C -1.318 175.004 176.300 0.036 0.000 0.978 556 R CA -0.734 55.393 56.100 0.045 0.000 0.939 556 R CB 2.559 32.895 30.300 0.060 0.000 1.179 556 R HN 0.503 nan 8.270 nan 0.000 0.472 557 V N -1.742 118.186 119.914 0.023 0.000 2.925 557 V HA 0.498 4.617 4.120 -0.000 0.000 0.311 557 V C -0.107 175.997 176.094 0.017 0.000 1.104 557 V CA -0.922 61.389 62.300 0.019 0.000 0.954 557 V CB 1.979 33.809 31.823 0.010 0.000 1.022 557 V HN 0.687 nan 8.190 nan 0.000 0.427 558 T N 4.787 119.350 114.554 0.015 0.000 2.799 558 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 558 T C -0.000 174.706 174.700 0.010 0.000 0.947 558 T CA -0.080 62.028 62.100 0.013 0.000 1.141 558 T CB -0.127 68.748 68.868 0.012 0.000 0.891 558 T HN 0.759 nan 8.240 nan 0.000 0.533 559 R N 1.710 122.215 120.500 0.009 0.000 2.888 559 R HA 0.391 4.731 4.340 -0.000 0.000 0.264 559 R C -0.431 175.873 176.300 0.007 0.000 1.045 559 R CA -1.101 55.003 56.100 0.007 0.000 0.962 559 R CB 1.653 31.957 30.300 0.007 0.000 1.210 559 R HN 0.641 nan 8.270 nan 0.000 0.479 560 E N 0.730 120.933 120.200 0.006 0.000 2.374 560 E HA 0.170 4.520 4.350 -0.000 0.000 0.260 560 E C 0.745 177.349 176.600 0.006 0.000 1.101 560 E CA -0.528 55.875 56.400 0.005 0.000 0.907 560 E CB 1.011 30.714 29.700 0.005 0.000 1.014 560 E HN 0.356 nan 8.360 nan 0.000 0.427 561 R N 0.881 121.384 120.500 0.006 0.000 2.096 561 R HA -0.266 4.074 4.340 -0.000 0.000 0.240 561 R C 2.064 178.367 176.300 0.005 0.000 1.139 561 R CA 2.092 58.195 56.100 0.006 0.000 0.952 561 R CB -0.167 30.136 30.300 0.005 0.000 0.854 561 R HN 0.800 nan 8.270 nan 0.000 0.436 562 E N 0.411 120.614 120.200 0.004 0.000 2.048 562 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 562 E C 0.167 176.769 176.600 0.004 0.000 1.021 562 E CA 1.060 57.462 56.400 0.004 0.000 0.825 562 E CB -0.181 29.521 29.700 0.003 0.000 0.756 562 E HN 0.365 nan 8.360 nan 0.000 0.454 563 A N 0.251 123.073 122.820 0.004 0.000 2.586 563 A HA -0.028 4.292 4.320 -0.000 0.000 0.231 563 A C 1.548 179.134 177.584 0.004 0.000 1.055 563 A CA 0.512 52.552 52.037 0.004 0.000 0.756 563 A CB 0.353 19.355 19.000 0.004 0.000 0.988 563 A HN 0.220 nan 8.150 nan 0.000 0.509 564 V N 1.287 121.203 119.914 0.004 0.000 2.324 564 V HA -0.042 4.078 4.120 -0.000 0.000 0.250 564 V C 1.330 177.427 176.094 0.005 0.000 1.060 564 V CA 2.254 64.556 62.300 0.004 0.000 1.042 564 V CB -1.602 30.223 31.823 0.003 0.000 0.650 564 V HN 1.125 nan 8.190 nan 0.000 0.450 565 T N -2.458 112.098 114.554 0.005 0.000 2.802 565 T HA 0.361 4.711 4.350 -0.000 0.000 0.311 565 T C -0.223 174.481 174.700 0.007 0.000 1.405 565 T CA -0.142 61.962 62.100 0.006 0.000 1.016 565 T CB 2.067 70.939 68.868 0.005 0.000 1.352 565 T HN 0.119 nan 8.240 nan 0.000 0.498 566 D N 0.340 120.745 120.400 0.009 0.000 2.324 566 D HA 0.208 4.848 4.640 -0.000 0.000 0.212 566 D C 0.607 176.913 176.300 0.011 0.000 0.984 566 D CA 0.675 54.681 54.000 0.011 0.000 0.885 566 D CB 0.327 41.136 40.800 0.015 0.000 0.996 566 D HN 0.357 nan 8.370 nan 0.000 0.505 567 V N 1.964 121.884 119.914 0.010 0.000 2.488 567 V HA 0.129 4.249 4.120 -0.000 0.000 0.277 567 V C 0.565 176.660 176.094 0.000 0.000 1.046 567 V CA -0.660 61.645 62.300 0.008 0.000 0.986 567 V CB 1.528 33.357 31.823 0.011 0.000 0.989 567 V HN -0.168 nan 8.190 nan 0.000 0.475 568 V N 5.681 125.590 119.914 -0.008 0.000 2.585 568 V HA 0.069 4.189 4.120 -0.000 0.000 0.296 568 V C 0.477 176.562 176.094 -0.015 0.000 1.035 568 V CA -0.159 62.131 62.300 -0.017 0.000 1.084 568 V CB 0.558 32.360 31.823 -0.035 0.000 0.953 568 V HN 1.042 nan 8.190 nan 0.000 0.483 569 E N 3.574 123.767 120.200 -0.011 0.000 2.216 569 E HA 0.657 5.007 4.350 -0.000 0.000 0.279 569 E C 0.961 177.555 176.600 -0.010 0.000 0.997 569 E CA -0.089 56.306 56.400 -0.008 0.000 0.817 569 E CB 1.352 31.050 29.700 -0.003 0.000 1.096 569 E HN 0.823 nan 8.360 nan 0.000 0.393 570 G N 1.566 110.361 108.800 -0.008 0.000 2.234 570 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.235 570 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.235 570 G C -0.135 174.757 174.900 -0.013 0.000 0.997 570 G CA 0.260 45.355 45.100 -0.007 0.000 0.623 570 G HN 0.433 nan 8.290 nan 0.000 0.514 571 M N 0.851 120.435 119.600 -0.026 0.000 2.550 571 M HA 0.816 5.296 4.480 -0.000 0.000 0.292 571 M C -0.590 175.669 176.300 -0.068 0.000 1.221 571 M CA -0.551 54.722 55.300 -0.044 0.000 0.873 571 M CB 2.107 34.674 32.600 -0.055 0.000 1.727 571 M HN 0.200 nan 8.290 nan 0.000 0.459 572 T N 1.439 115.943 114.554 -0.084 0.000 2.821 572 T HA 0.422 4.772 4.350 -0.000 0.000 0.306 572 T C 0.217 174.852 174.700 -0.107 0.000 1.313 572 T CA -0.525 61.528 62.100 -0.078 0.000 1.012 572 T CB 1.257 70.129 68.868 0.007 0.000 1.298 572 T HN 0.618 nan 8.240 nan 0.000 0.502 573 H N 0.584 119.679 119.070 0.041 0.000 2.497 573 H HA 0.363 4.919 4.556 -0.000 0.000 0.282 573 H C 0.278 175.639 175.328 0.056 0.000 1.003 573 H CA 0.713 56.786 56.048 0.042 0.000 1.307 573 H CB 0.468 30.254 29.762 0.041 0.000 1.437 573 H HN 0.279 nan 8.280 nan 0.000 0.544 574 M N 0.703 120.420 119.600 0.194 0.000 2.307 574 M HA 0.115 4.595 4.480 -0.000 0.000 0.279 574 M C -2.023 174.384 176.300 0.178 0.000 1.080 574 M CA -0.427 54.978 55.300 0.175 0.000 0.964 574 M CB 2.454 35.183 32.600 0.215 0.000 1.825 574 M HN -0.116 nan 8.290 nan 0.000 0.489 575 D N 3.130 123.617 120.400 0.146 0.000 2.472 575 D HA 0.333 4.973 4.640 -0.000 0.000 0.248 575 D C -1.667 174.711 176.300 0.131 0.000 1.271 575 D CA -0.050 54.030 54.000 0.134 0.000 0.888 575 D CB 0.982 41.833 40.800 0.085 0.000 1.337 575 D HN 0.444 nan 8.370 nan 0.000 0.526 576 D N 1.252 121.760 120.400 0.180 0.000 2.163 576 D HA 0.323 4.963 4.640 -0.000 0.000 0.248 576 D C 0.240 176.631 176.300 0.152 0.000 1.035 576 D CA -0.293 53.797 54.000 0.150 0.000 0.872 576 D CB 1.788 42.675 40.800 0.146 0.000 1.183 576 D HN 0.425 nan 8.370 nan 0.000 0.445 577 D N -0.823 119.643 120.400 0.110 0.000 2.567 577 D HA 0.504 5.144 4.640 -0.000 0.000 0.275 577 D C 0.816 177.173 176.300 0.095 0.000 1.195 577 D CA -0.837 53.222 54.000 0.099 0.000 1.087 577 D CB 0.385 41.227 40.800 0.070 0.000 1.165 577 D HN 0.183 nan 8.370 nan 0.000 0.609 578 A N -0.557 122.308 122.820 0.075 0.000 1.968 578 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 578 A C 1.561 179.179 177.584 0.057 0.000 1.169 578 A CA 1.401 53.477 52.037 0.065 0.000 0.638 578 A CB -0.761 18.265 19.000 0.043 0.000 0.812 578 A HN 0.552 nan 8.150 nan 0.000 0.446 579 D N -0.400 120.029 120.400 0.048 0.000 2.097 579 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 579 D C 2.334 178.659 176.300 0.042 0.000 0.984 579 D CA 1.741 55.764 54.000 0.039 0.000 0.826 579 D CB -0.402 40.417 40.800 0.032 0.000 0.973 579 D HN 0.475 nan 8.370 nan 0.000 0.460 580 S N 0.043 115.772 115.700 0.048 0.000 2.383 580 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 580 S C 1.948 176.575 174.600 0.045 0.000 1.026 580 S CA 0.786 59.012 58.200 0.044 0.000 0.981 580 S CB -0.095 63.134 63.200 0.050 0.000 0.818 580 S HN 0.012 nan 8.310 nan 0.000 0.472 581 M N 1.675 121.315 119.600 0.067 0.000 2.229 581 M HA 0.090 4.570 4.480 -0.000 0.000 0.264 581 M C 2.013 178.368 176.300 0.091 0.000 1.063 581 M CA 1.576 56.928 55.300 0.086 0.000 1.114 581 M CB -0.417 32.274 32.600 0.151 0.000 1.387 581 M HN 0.431 nan 8.290 nan 0.000 0.420 582 E N -0.497 119.748 120.200 0.074 0.000 2.150 582 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 582 E C 2.008 178.631 176.600 0.038 0.000 0.985 582 E CA 1.168 57.606 56.400 0.062 0.000 0.814 582 E CB -0.157 29.572 29.700 0.047 0.000 0.752 582 E HN 0.586 nan 8.360 nan 0.000 0.466 583 M N 0.530 120.145 119.600 0.026 0.000 2.175 583 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 583 M C 2.346 178.640 176.300 -0.010 0.000 1.063 583 M CA 1.382 56.687 55.300 0.009 0.000 1.119 583 M CB -0.141 32.464 32.600 0.009 0.000 1.377 583 M HN -0.066 nan 8.290 nan 0.000 0.415 584 R N -0.339 120.153 120.500 -0.015 0.000 2.115 584 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 584 R C 1.692 177.937 176.300 -0.092 0.000 1.111 584 R CA 1.534 57.597 56.100 -0.061 0.000 0.976 584 R CB -0.127 30.129 30.300 -0.074 0.000 0.870 584 R HN 0.352 nan 8.270 nan 0.000 0.445 585 V N 0.410 120.304 119.914 -0.033 0.000 2.446 585 V HA -0.131 3.989 4.120 -0.000 0.000 0.244 585 V C 2.083 178.164 176.094 -0.022 0.000 1.039 585 V CA 0.714 63.002 62.300 -0.020 0.000 1.045 585 V CB -0.319 31.564 31.823 0.100 0.000 0.681 585 V HN 0.256 nan 8.190 nan 0.000 0.459 586 L N 0.424 121.644 121.223 -0.006 0.000 2.081 586 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 586 L C 2.516 179.367 176.870 -0.032 0.000 1.080 586 L CA 1.916 56.751 54.840 -0.009 0.000 0.754 586 L CB -1.201 40.858 42.059 0.000 0.000 0.893 586 L HN 0.286 nan 8.230 nan 0.000 0.433 587 R N -0.890 119.581 120.500 -0.049 0.000 2.092 587 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 587 R C 2.179 178.420 176.300 -0.099 0.000 1.119 587 R CA 1.067 57.127 56.100 -0.067 0.000 0.970 587 R CB -0.074 30.183 30.300 -0.072 0.000 0.864 587 R HN 0.344 nan 8.270 nan 0.000 0.440 588 L N -0.010 121.142 121.223 -0.118 0.000 2.418 588 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 588 L C 1.645 178.453 176.870 -0.103 0.000 1.125 588 L CA 0.835 55.590 54.840 -0.142 0.000 0.835 588 L CB -0.024 41.907 42.059 -0.213 0.000 0.953 588 L HN 0.157 nan 8.230 nan 0.000 0.454 589 E N -1.031 119.127 120.200 -0.071 0.000 2.385 589 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 589 E C 0.875 177.430 176.600 -0.074 0.000 1.013 589 E CA 0.048 56.416 56.400 -0.053 0.000 0.866 589 E CB 0.297 29.984 29.700 -0.021 0.000 0.832 589 E HN 0.183 nan 8.360 nan 0.000 0.500 590 T N 0.931 115.434 114.554 -0.085 0.000 2.860 590 T HA -0.007 4.343 4.350 -0.000 0.000 0.299 590 T C 0.629 175.192 174.700 -0.229 0.000 1.045 590 T CA -0.149 61.893 62.100 -0.097 0.000 1.071 590 T CB 0.685 69.539 68.868 -0.025 0.000 0.985 590 T HN 0.131 nan 8.240 nan 0.000 0.537 591 E N 1.722 121.677 120.200 -0.409 0.000 2.394 591 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 591 E C -0.702 175.265 176.600 -1.054 0.000 1.044 591 E CA 0.051 56.061 56.400 -0.650 0.000 0.939 591 E CB 0.012 29.347 29.700 -0.608 0.000 1.089 591 E HN 0.690 nan 8.360 nan 0.000 0.456 592 Y N 0.445 120.422 120.300 -0.538 0.000 2.634 592 Y HA 0.444 4.994 4.550 -0.000 0.000 0.292 592 Y C 0.379 175.603 175.900 -1.128 0.000 0.996 592 Y CA -0.908 56.543 58.100 -1.081 0.000 1.165 592 Y CB 0.822 38.912 38.460 -0.617 0.000 1.194 592 Y HN 0.118 nan 8.280 nan 0.000 0.585 593 A N -0.219 122.188 122.820 -0.688 0.000 3.095 593 A HA 0.256 4.576 4.320 -0.000 0.000 0.301 593 A C 0.194 177.612 177.584 -0.276 0.000 1.432 593 A CA -0.746 51.051 52.037 -0.400 0.000 1.140 593 A CB -0.787 18.073 19.000 -0.234 0.000 1.174 593 A HN 0.848 nan 8.150 nan 0.000 0.546 594 W N 1.108 122.432 121.300 0.039 0.000 2.341 594 W HA -0.217 4.443 4.660 -0.000 0.000 0.283 594 W C 2.140 178.674 176.519 0.025 0.000 1.215 594 W CA 1.078 58.442 57.345 0.032 0.000 1.211 594 W CB -0.059 29.425 29.460 0.039 0.000 1.131 594 W HN 0.650 nan 8.180 nan 0.000 0.552 595 A N 0.028 122.964 122.820 0.193 0.000 2.067 595 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 595 A C 1.582 179.226 177.584 0.099 0.000 1.158 595 A CA 1.394 53.517 52.037 0.143 0.000 0.661 595 A CB -0.166 18.890 19.000 0.094 0.000 0.801 595 A HN 0.215 nan 8.150 nan 0.000 0.452 596 E N -1.365 118.865 120.200 0.050 0.000 2.862 596 E HA 0.041 4.391 4.350 -0.000 0.000 0.204 596 E C -0.091 176.517 176.600 0.014 0.000 0.966 596 E CA -0.099 56.315 56.400 0.024 0.000 1.257 596 E CB 0.244 29.923 29.700 -0.035 0.000 1.053 596 E HN 0.470 nan 8.360 nan 0.000 0.487 597 D N 1.136 121.557 120.400 0.036 0.000 2.271 597 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 597 D C -1.607 174.722 176.300 0.048 0.000 0.967 597 D CA -0.110 53.893 54.000 0.006 0.000 0.867 597 D CB 0.023 40.778 40.800 -0.076 0.000 0.960 597 D HN 0.147 nan 8.370 nan 0.000 0.509 598 P HA 0.333 nan 4.420 nan 0.000 0.291 598 P C -2.636 174.701 177.300 0.062 0.000 1.340 598 P CA -1.310 61.831 63.100 0.068 0.000 0.799 598 P CB 1.208 32.954 31.700 0.077 0.000 0.917 599 P HA 0.145 nan 4.420 nan 0.000 0.274 599 P C -0.089 177.250 177.300 0.064 0.000 1.231 599 P CA -0.163 62.969 63.100 0.053 0.000 0.790 599 P CB 0.640 32.370 31.700 0.050 0.000 0.951 600 S N 1.597 117.341 115.700 0.073 0.000 2.580 600 S HA 0.190 4.660 4.470 -0.000 0.000 0.266 600 S C 0.368 175.018 174.600 0.082 0.000 1.354 600 S CA -0.136 58.113 58.200 0.080 0.000 1.008 600 S CB 0.004 63.252 63.200 0.080 0.000 0.898 600 S HN 0.278 nan 8.310 nan 0.000 0.555 601 R N 1.587 122.142 120.500 0.092 0.000 2.215 601 R HA 0.387 4.727 4.340 -0.000 0.000 0.336 601 R C -0.357 176.024 176.300 0.135 0.000 0.996 601 R CA -0.151 56.012 56.100 0.105 0.000 0.847 601 R CB 1.089 31.461 30.300 0.120 0.000 1.127 601 R HN 0.718 nan 8.270 nan 0.000 0.465 602 S N 1.989 117.760 115.700 0.118 0.000 2.568 602 S HA 0.715 5.185 4.470 -0.000 0.000 0.302 602 S C -0.605 174.058 174.600 0.104 0.000 1.082 602 S CA -1.038 57.238 58.200 0.126 0.000 1.009 602 S CB 2.393 65.658 63.200 0.109 0.000 1.069 602 S HN 0.498 nan 8.310 nan 0.000 0.500 603 R N 0.698 121.248 120.500 0.083 0.000 2.502 603 R HA 0.445 4.785 4.340 -0.000 0.000 0.300 603 R C -1.900 174.313 176.300 -0.145 0.000 0.984 603 R CA -0.335 55.696 56.100 -0.115 0.000 0.882 603 R CB 0.845 30.960 30.300 -0.309 0.000 1.180 603 R HN 0.873 nan 8.270 nan 0.000 0.444 604 H N 4.024 122.940 119.070 -0.257 0.000 2.640 604 H HA 0.252 4.808 4.556 -0.000 0.000 0.297 604 H C -0.867 174.329 175.328 -0.220 0.000 1.073 604 H CA -0.043 55.933 56.048 -0.121 0.000 1.305 604 H CB 0.419 30.135 29.762 -0.077 0.000 1.404 604 H HN 0.393 nan 8.280 nan 0.000 0.459 605 F N 3.311 123.305 119.950 0.074 0.000 2.351 605 F HA 0.194 4.721 4.527 -0.000 0.000 0.362 605 F C -0.072 175.762 175.800 0.058 0.000 1.131 605 F CA -0.723 57.294 58.000 0.028 0.000 1.187 605 F CB 0.505 39.504 39.000 -0.002 0.000 1.434 605 F HN 0.256 nan 8.300 nan 0.000 0.553 606 V N 3.071 123.092 119.914 0.178 0.000 2.372 606 V HA 0.300 4.420 4.120 -0.000 0.000 0.261 606 V C 0.395 176.622 176.094 0.221 0.000 1.055 606 V CA -0.278 62.152 62.300 0.217 0.000 0.930 606 V CB 0.257 32.255 31.823 0.291 0.000 1.031 606 V HN 0.796 nan 8.190 nan 0.000 0.479 607 T N 0.828 115.492 114.554 0.183 0.000 2.858 607 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 607 T C 0.285 175.059 174.700 0.123 0.000 1.052 607 T CA -0.696 61.494 62.100 0.150 0.000 1.009 607 T CB 1.264 70.198 68.868 0.110 0.000 1.241 607 T HN 0.618 nan 8.240 nan 0.000 0.542 608 N N -0.152 118.605 118.700 0.095 0.000 2.714 608 N HA -0.128 4.612 4.740 -0.000 0.000 0.252 608 N C -0.444 175.104 175.510 0.063 0.000 1.014 608 N CA 0.250 53.341 53.050 0.068 0.000 0.735 608 N CB -1.157 37.363 38.487 0.055 0.000 0.924 608 N HN 0.552 nan 8.380 nan 0.000 0.540 609 V N 0.941 120.896 119.914 0.069 0.000 2.479 609 V HA 0.087 4.207 4.120 -0.000 0.000 0.281 609 V C 0.957 177.057 176.094 0.010 0.000 1.031 609 V CA 0.466 62.788 62.300 0.037 0.000 1.038 609 V CB 0.717 32.547 31.823 0.011 0.000 0.981 609 V HN 0.207 nan 8.190 nan 0.000 0.478 610 R N 3.597 124.100 120.500 0.004 0.000 2.371 610 R HA 0.567 4.907 4.340 -0.000 0.000 0.312 610 R C -1.195 175.097 176.300 -0.013 0.000 0.980 610 R CA -0.465 55.634 56.100 -0.001 0.000 0.867 610 R CB 1.830 32.137 30.300 0.011 0.000 1.163 610 R HN 0.569 nan 8.270 nan 0.000 0.492 611 V N 1.953 121.849 119.914 -0.031 0.000 2.439 611 V HA 0.801 4.921 4.120 -0.000 0.000 0.282 611 V C 0.147 176.254 176.094 0.021 0.000 1.039 611 V CA -0.652 61.626 62.300 -0.037 0.000 0.913 611 V CB 1.373 33.123 31.823 -0.121 0.000 0.983 611 V HN 0.871 nan 8.190 nan 0.000 0.460 612 A N 3.043 125.908 122.820 0.075 0.000 2.520 612 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 612 A C -0.058 177.617 177.584 0.150 0.000 1.051 612 A CA -0.674 51.420 52.037 0.094 0.000 0.690 612 A CB 1.404 20.433 19.000 0.049 0.000 1.281 612 A HN 0.801 nan 8.150 nan 0.000 0.402 613 T N 0.935 115.565 114.554 0.126 0.000 2.903 613 T HA 0.459 4.809 4.350 -0.000 0.000 0.314 613 T C 0.904 175.569 174.700 -0.058 0.000 1.078 613 T CA 0.334 62.459 62.100 0.041 0.000 1.114 613 T CB 0.781 69.653 68.868 0.006 0.000 0.987 613 T HN 1.228 nan 8.240 nan 0.000 0.548 614 G N 0.100 108.783 108.800 -0.196 0.000 2.537 614 G HA2 0.311 4.271 3.960 -0.000 0.000 0.297 614 G HA3 0.311 4.271 3.960 -0.000 0.000 0.297 614 G C 0.351 175.180 174.900 -0.118 0.000 1.310 614 G CA -0.626 44.380 45.100 -0.156 0.000 1.027 614 G HN 0.652 nan 8.290 nan 0.000 0.505 615 D N -0.995 119.351 120.400 -0.090 0.000 2.224 615 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 615 D C 1.234 177.487 176.300 -0.078 0.000 0.965 615 D CA 0.868 54.828 54.000 -0.067 0.000 0.852 615 D CB 0.410 41.181 40.800 -0.048 0.000 0.947 615 D HN 0.136 nan 8.370 nan 0.000 0.494 616 S N -0.824 114.812 115.700 -0.106 0.000 2.798 616 S HA 0.327 4.797 4.470 -0.000 0.000 0.312 616 S C -0.303 174.201 174.600 -0.159 0.000 1.122 616 S CA -0.723 57.411 58.200 -0.109 0.000 0.949 616 S CB 1.937 65.081 63.200 -0.094 0.000 1.235 616 S HN -0.106 nan 8.310 nan 0.000 0.552 617 E N 0.795 120.911 120.200 -0.140 0.000 2.343 617 E HA 0.247 4.597 4.350 -0.000 0.000 0.269 617 E C -0.764 175.712 176.600 -0.207 0.000 1.047 617 E CA -0.043 56.257 56.400 -0.168 0.000 0.874 617 E CB 0.430 30.069 29.700 -0.101 0.000 1.033 617 E HN 0.492 nan 8.360 nan 0.000 0.409 618 D N 1.090 121.317 120.400 -0.288 0.000 3.079 618 D HA -0.167 4.473 4.640 -0.000 0.000 0.214 618 D C -0.793 175.320 176.300 -0.312 0.000 1.145 618 D CA 1.203 55.064 54.000 -0.232 0.000 0.958 618 D CB -0.668 40.081 40.800 -0.087 0.000 1.117 618 D HN 0.467 nan 8.370 nan 0.000 0.416 619 E N -0.880 118.995 120.200 -0.542 0.000 2.212 619 E HA 0.627 4.977 4.350 -0.000 0.000 0.268 619 E C -0.402 175.766 176.600 -0.721 0.000 0.902 619 E CA -0.582 55.582 56.400 -0.394 0.000 0.779 619 E CB 1.463 31.039 29.700 -0.206 0.000 1.172 619 E HN -0.089 nan 8.360 nan 0.000 0.409 620 F N 0.946 120.882 119.950 -0.024 0.000 2.561 620 F HA 0.334 4.861 4.527 -0.000 0.000 0.313 620 F C -0.134 175.621 175.800 -0.076 0.000 1.126 620 F CA -1.076 56.892 58.000 -0.054 0.000 0.918 620 F CB 1.589 40.535 39.000 -0.091 0.000 1.199 620 F HN 0.073 nan 8.300 nan 0.000 0.444 621 K N 2.609 123.066 120.400 0.095 0.000 2.292 621 K HA 0.485 4.805 4.320 -0.000 0.000 0.290 621 K C -0.978 175.643 176.600 0.034 0.000 1.083 621 K CA -0.212 56.099 56.287 0.041 0.000 0.918 621 K CB 0.849 33.361 32.500 0.021 0.000 1.089 621 K HN 0.369 nan 8.250 nan 0.000 0.473 622 V N 3.753 123.671 119.914 0.006 0.000 2.311 622 V HA 0.187 4.307 4.120 -0.000 0.000 0.275 622 V C -0.245 175.852 176.094 0.005 0.000 1.022 622 V CA -0.825 61.462 62.300 -0.020 0.000 0.830 622 V CB 1.070 32.845 31.823 -0.079 0.000 1.012 622 V HN 0.699 nan 8.190 nan 0.000 0.452 623 T N 3.507 118.068 114.554 0.012 0.000 2.767 623 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 623 T C 0.128 174.851 174.700 0.039 0.000 0.973 623 T CA -0.527 61.589 62.100 0.026 0.000 0.996 623 T CB 1.232 70.114 68.868 0.023 0.000 0.927 623 T HN 0.736 nan 8.240 nan 0.000 0.456 624 S N 2.945 118.680 115.700 0.059 0.000 2.599 624 S HA 0.639 5.109 4.470 -0.000 0.000 0.294 624 S C -0.846 173.804 174.600 0.082 0.000 1.094 624 S CA -1.234 57.014 58.200 0.081 0.000 0.931 624 S CB 1.136 64.404 63.200 0.114 0.000 1.093 624 S HN 0.492 nan 8.310 nan 0.000 0.488 625 N N 0.845 119.600 118.700 0.091 0.000 2.426 625 N HA 0.581 5.321 4.740 -0.000 0.000 0.275 625 N C -1.259 174.319 175.510 0.113 0.000 1.019 625 N CA -0.467 52.634 53.050 0.086 0.000 0.941 625 N CB 1.175 39.705 38.487 0.071 0.000 1.123 625 N HN 0.668 nan 8.380 nan 0.000 0.486 626 L N 2.774 124.061 121.223 0.107 0.000 2.329 626 L HA 0.596 4.936 4.340 -0.000 0.000 0.279 626 L C -1.388 175.550 176.870 0.113 0.000 1.014 626 L CA -0.774 54.144 54.840 0.130 0.000 0.814 626 L CB 1.231 43.366 42.059 0.127 0.000 1.257 626 L HN 0.323 nan 8.230 nan 0.000 0.424 627 L N 6.500 127.820 121.223 0.160 0.000 2.401 627 L HA 0.487 4.827 4.340 -0.000 0.000 0.263 627 L C -1.507 175.498 176.870 0.225 0.000 1.004 627 L CA -0.581 54.347 54.840 0.146 0.000 0.881 627 L CB 0.985 43.091 42.059 0.078 0.000 1.219 627 L HN 0.688 nan 8.230 nan 0.000 0.441 628 L N 5.390 126.669 121.223 0.093 0.000 2.290 628 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 628 L C -1.306 175.643 176.870 0.132 0.000 1.078 628 L CA 0.033 54.875 54.840 0.004 0.000 0.815 628 L CB 0.923 42.879 42.059 -0.171 0.000 1.162 628 L HN 0.622 nan 8.230 nan 0.000 0.435 629 Y N 5.956 126.299 120.300 0.072 0.000 2.331 629 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 629 Y C -0.472 175.463 175.900 0.059 0.000 0.976 629 Y CA -0.545 57.615 58.100 0.101 0.000 1.137 629 Y CB 0.514 39.084 38.460 0.182 0.000 1.172 629 Y HN 0.590 nan 8.280 nan 0.000 0.478 630 R N 4.285 124.668 120.500 -0.196 0.000 2.599 630 R HA 0.524 4.864 4.340 -0.000 0.000 0.295 630 R C -1.482 174.728 176.300 -0.151 0.000 0.963 630 R CA -0.404 55.642 56.100 -0.090 0.000 0.883 630 R CB 2.160 32.427 30.300 -0.055 0.000 1.171 630 R HN 0.789 nan 8.270 nan 0.000 0.450 631 T N 2.919 117.470 114.554 -0.005 0.000 2.912 631 T HA 0.479 4.829 4.350 -0.000 0.000 0.299 631 T C -0.839 173.902 174.700 0.069 0.000 1.052 631 T CA -0.566 61.556 62.100 0.035 0.000 0.996 631 T CB 1.070 70.005 68.868 0.112 0.000 1.070 631 T HN 0.425 nan 8.240 nan 0.000 0.465 632 R N 2.058 122.595 120.500 0.062 0.000 2.639 632 R HA 0.438 4.778 4.340 -0.000 0.000 0.273 632 R C 0.035 176.358 176.300 0.039 0.000 1.732 632 R CA -0.362 55.775 56.100 0.060 0.000 1.586 632 R CB 1.110 31.452 30.300 0.070 0.000 1.263 632 R HN 1.051 nan 8.270 nan 0.000 0.615 633 G N 3.204 112.032 108.800 0.046 0.000 2.694 633 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.247 633 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.247 633 G C 0.401 175.318 174.900 0.028 0.000 0.989 633 G CA 0.593 45.715 45.100 0.037 0.000 1.252 633 G HN 0.880 nan 8.290 nan 0.000 0.483 634 D N -2.122 118.298 120.400 0.034 0.000 2.304 634 D HA -0.273 4.367 4.640 -0.000 0.000 0.162 634 D C 0.766 177.080 176.300 0.024 0.000 1.458 634 D CA 2.020 56.037 54.000 0.028 0.000 1.334 634 D CB -1.256 39.556 40.800 0.020 0.000 1.250 634 D HN 1.811 nan 8.370 nan 0.000 0.458 635 V N 1.521 121.445 119.914 0.018 0.000 2.843 635 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 635 V C 1.252 177.363 176.094 0.028 0.000 1.065 635 V CA 0.671 62.978 62.300 0.012 0.000 1.116 635 V CB 1.077 32.896 31.823 -0.007 0.000 0.968 635 V HN 0.497 nan 8.190 nan 0.000 0.487 636 A N 4.960 127.795 122.820 0.025 0.000 3.260 636 A HA 0.598 4.918 4.320 -0.000 0.000 0.268 636 A C 0.319 177.926 177.584 0.039 0.000 1.491 636 A CA -0.048 52.017 52.037 0.047 0.000 1.181 636 A CB -0.382 18.643 19.000 0.041 0.000 1.137 636 A HN 0.866 nan 8.150 nan 0.000 0.642 637 T N -0.065 114.509 114.554 0.034 0.000 2.900 637 T HA 0.629 4.979 4.350 -0.000 0.000 0.303 637 T C -1.383 173.327 174.700 0.016 0.000 1.142 637 T CA -0.313 61.766 62.100 -0.035 0.000 1.007 637 T CB 1.129 69.948 68.868 -0.081 0.000 1.156 637 T HN 0.562 nan 8.240 nan 0.000 0.490 638 Y N -0.062 120.180 120.300 -0.096 0.000 2.553 638 Y HA 0.844 5.394 4.550 -0.000 0.000 0.347 638 Y C -1.055 174.709 175.900 -0.227 0.000 1.019 638 Y CA -1.300 56.659 58.100 -0.236 0.000 1.032 638 Y CB 1.196 39.410 38.460 -0.411 0.000 1.284 638 Y HN 0.312 nan 8.280 nan 0.000 0.466 639 D N 1.427 121.771 120.400 -0.093 0.000 2.252 639 D HA 0.576 5.216 4.640 -0.000 0.000 0.245 639 D C -1.231 175.046 176.300 -0.038 0.000 1.009 639 D CA -0.495 53.460 54.000 -0.074 0.000 0.870 639 D CB 2.771 43.535 40.800 -0.059 0.000 1.251 639 D HN 0.476 nan 8.370 nan 0.000 0.460 640 V N 2.412 122.336 119.914 0.017 0.000 2.482 640 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 640 V C -0.400 175.707 176.094 0.022 0.000 1.026 640 V CA -0.651 61.685 62.300 0.061 0.000 0.856 640 V CB 1.652 33.559 31.823 0.141 0.000 1.001 640 V HN 0.337 nan 8.190 nan 0.000 0.424 641 L N 3.812 125.042 121.223 0.012 0.000 2.296 641 L HA 0.652 4.992 4.340 -0.000 0.000 0.286 641 L C 0.119 177.001 176.870 0.020 0.000 1.023 641 L CA -0.129 54.709 54.840 -0.003 0.000 0.812 641 L CB 1.921 43.962 42.059 -0.031 0.000 1.223 641 L HN 0.647 nan 8.230 nan 0.000 0.421 642 S N 1.975 117.687 115.700 0.020 0.000 2.502 642 S HA 0.914 5.384 4.470 -0.000 0.000 0.304 642 S C -0.351 174.266 174.600 0.028 0.000 1.097 642 S CA -0.255 57.963 58.200 0.030 0.000 1.045 642 S CB 1.693 64.908 63.200 0.026 0.000 1.019 642 S HN 0.853 nan 8.310 nan 0.000 0.481 643 G N 2.050 110.873 108.800 0.039 0.000 2.600 643 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 643 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 643 G C -2.004 172.923 174.900 0.046 0.000 1.408 643 G CA -0.622 44.501 45.100 0.038 0.000 0.782 643 G HN 0.677 nan 8.290 nan 0.000 0.482 644 E N 0.015 120.240 120.200 0.041 0.000 2.244 644 E HA 0.504 4.854 4.350 -0.000 0.000 0.260 644 E C -0.558 176.065 176.600 0.037 0.000 0.884 644 E CA -0.711 55.715 56.400 0.043 0.000 0.777 644 E CB 1.209 30.930 29.700 0.035 0.000 1.197 644 E HN 0.408 nan 8.360 nan 0.000 0.416 645 R N 2.048 122.577 120.500 0.049 0.000 2.308 645 R HA 0.339 4.679 4.340 -0.000 0.000 0.305 645 R C -0.577 175.741 176.300 0.031 0.000 1.053 645 R CA -0.224 55.897 56.100 0.035 0.000 0.957 645 R CB 1.431 31.770 30.300 0.066 0.000 1.022 645 R HN 0.249 nan 8.270 nan 0.000 0.461 646 T N 3.341 117.902 114.554 0.011 0.000 2.874 646 T HA 0.221 4.571 4.350 -0.000 0.000 0.321 646 T C -0.657 174.048 174.700 0.008 0.000 1.075 646 T CA -0.795 61.312 62.100 0.012 0.000 0.966 646 T CB 0.301 69.173 68.868 0.006 0.000 1.001 646 T HN 0.445 nan 8.240 nan 0.000 0.476 647 D N 1.583 121.995 120.400 0.020 0.000 2.437 647 D HA 0.508 5.148 4.640 -0.000 0.000 0.259 647 D C -0.273 176.031 176.300 0.006 0.000 1.118 647 D CA -0.506 53.507 54.000 0.022 0.000 1.017 647 D CB 1.814 42.640 40.800 0.045 0.000 1.120 647 D HN 0.179 nan 8.370 nan 0.000 0.541 648 V N 1.644 121.559 119.914 0.001 0.000 2.445 648 V HA 0.155 4.275 4.120 -0.000 0.000 0.283 648 V C -0.642 175.436 176.094 -0.028 0.000 1.014 648 V CA -0.675 61.621 62.300 -0.007 0.000 0.852 648 V CB 1.255 33.076 31.823 -0.004 0.000 1.021 648 V HN 0.256 nan 8.190 nan 0.000 0.435 649 L N 5.417 126.613 121.223 -0.046 0.000 2.260 649 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 649 L C 0.690 177.629 176.870 0.116 0.000 1.057 649 L CA 0.430 55.210 54.840 -0.100 0.000 0.811 649 L CB 0.852 42.683 42.059 -0.379 0.000 1.184 649 L HN 0.507 nan 8.230 nan 0.000 0.429 650 R N 2.839 123.382 120.500 0.071 0.000 2.528 650 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 650 R C -0.109 176.263 176.300 0.120 0.000 1.056 650 R CA -0.825 55.324 56.100 0.082 0.000 1.117 650 R CB 0.912 31.217 30.300 0.009 0.000 1.085 650 R HN 0.498 nan 8.270 nan 0.000 0.530 651 R N 0.424 120.931 120.500 0.012 0.000 2.357 651 R HA 0.376 4.716 4.340 -0.000 0.000 0.296 651 R C -0.871 175.342 176.300 -0.145 0.000 1.052 651 R CA -0.213 55.769 56.100 -0.197 0.000 0.988 651 R CB 1.657 31.844 30.300 -0.189 0.000 1.025 651 R HN 0.597 nan 8.270 nan 0.000 0.469 652 A N 2.111 124.821 122.820 -0.183 0.000 2.768 652 A HA 0.537 4.857 4.320 -0.000 0.000 0.299 652 A C 0.317 177.838 177.584 -0.104 0.000 1.171 652 A CA 0.096 52.074 52.037 -0.099 0.000 0.759 652 A CB 0.812 19.786 19.000 -0.044 0.000 1.267 652 A HN 0.901 nan 8.150 nan 0.000 0.421 653 G N 1.515 110.254 108.800 -0.102 0.000 2.527 653 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.262 653 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.262 653 G C 0.203 175.032 174.900 -0.118 0.000 1.153 653 G CA 0.492 45.542 45.100 -0.084 0.000 0.954 653 G HN 0.602 nan 8.290 nan 0.000 0.552 654 D N 1.319 121.664 120.400 -0.091 0.000 2.388 654 D HA 0.517 5.157 4.640 -0.000 0.000 0.221 654 D C 0.674 176.912 176.300 -0.103 0.000 1.133 654 D CA 1.134 55.077 54.000 -0.096 0.000 0.831 654 D CB 0.694 41.468 40.800 -0.043 0.000 0.962 654 D HN 0.365 nan 8.370 nan 0.000 0.502 655 S N -1.187 114.424 115.700 -0.148 0.000 2.973 655 S HA 0.636 5.106 4.470 -0.000 0.000 0.317 655 S C -1.426 172.976 174.600 -0.328 0.000 1.196 655 S CA -0.541 57.614 58.200 -0.075 0.000 0.894 655 S CB 0.724 64.027 63.200 0.172 0.000 1.292 655 S HN -0.100 nan 8.310 nan 0.000 0.614 656 F N 0.474 120.383 119.950 -0.067 0.000 2.618 656 F HA 0.812 5.339 4.527 -0.000 0.000 0.332 656 F C -0.737 174.967 175.800 -0.160 0.000 1.061 656 F CA -0.747 57.082 58.000 -0.286 0.000 0.974 656 F CB 1.353 39.901 39.000 -0.753 0.000 1.310 656 F HN 0.278 nan 8.300 nan 0.000 0.491 657 L N 1.395 122.618 121.223 -0.001 0.000 2.422 657 L HA 0.491 4.831 4.340 -0.000 0.000 0.264 657 L C -0.766 176.074 176.870 -0.049 0.000 0.984 657 L CA -0.755 54.114 54.840 0.049 0.000 0.819 657 L CB 2.132 44.215 42.059 0.039 0.000 1.330 657 L HN 0.609 nan 8.230 nan 0.000 0.410 658 M N 2.719 122.336 119.600 0.028 0.000 2.105 658 M HA 0.368 4.848 4.480 -0.000 0.000 0.350 658 M C 0.711 177.035 176.300 0.040 0.000 1.308 658 M CA -0.057 55.260 55.300 0.028 0.000 1.108 658 M CB 1.275 33.995 32.600 0.200 0.000 1.622 658 M HN 0.829 nan 8.290 nan 0.000 0.468 659 A N 5.379 128.213 122.820 0.023 0.000 1.984 659 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 659 A C 0.614 178.230 177.584 0.053 0.000 1.173 659 A CA 0.918 52.973 52.037 0.030 0.000 0.673 659 A CB 0.250 19.256 19.000 0.010 0.000 0.830 659 A HN 0.772 nan 8.150 nan 0.000 0.453 660 K N -1.145 119.291 120.400 0.060 0.000 2.578 660 K HA 0.529 4.849 4.320 -0.000 0.000 0.269 660 K C -1.452 175.182 176.600 0.057 0.000 0.941 660 K CA -0.757 55.569 56.287 0.065 0.000 0.847 660 K CB 1.422 33.943 32.500 0.035 0.000 1.397 660 K HN 0.189 nan 8.250 nan 0.000 0.422 661 R N 2.577 123.087 120.500 0.016 0.000 2.621 661 R HA 0.526 4.866 4.340 -0.000 0.000 0.284 661 R C -1.840 174.355 176.300 -0.176 0.000 0.998 661 R CA -0.730 55.318 56.100 -0.086 0.000 0.895 661 R CB 2.281 32.483 30.300 -0.164 0.000 1.195 661 R HN 0.357 nan 8.270 nan 0.000 0.450 662 V N 5.122 124.964 119.914 -0.121 0.000 2.325 662 V HA 0.257 4.377 4.120 -0.000 0.000 0.280 662 V C -0.396 175.643 176.094 -0.091 0.000 1.016 662 V CA -0.804 61.433 62.300 -0.106 0.000 0.818 662 V CB 1.585 33.385 31.823 -0.039 0.000 1.019 662 V HN 0.543 nan 8.190 nan 0.000 0.434 663 V N 6.439 126.276 119.914 -0.128 0.000 2.370 663 V HA 0.237 4.357 4.120 -0.000 0.000 0.257 663 V C 0.020 176.117 176.094 0.006 0.000 1.064 663 V CA -0.155 62.118 62.300 -0.045 0.000 0.975 663 V CB 0.945 32.754 31.823 -0.024 0.000 1.067 663 V HN 0.640 nan 8.190 nan 0.000 0.485 664 L N 6.893 128.126 121.223 0.016 0.000 2.270 664 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 664 L C -0.290 176.602 176.870 0.036 0.000 1.059 664 L CA -0.026 54.833 54.840 0.032 0.000 0.839 664 L CB 0.724 42.798 42.059 0.026 0.000 1.221 664 L HN 0.376 nan 8.230 nan 0.000 0.431 665 L N 3.803 125.052 121.223 0.042 0.000 2.436 665 L HA 0.232 4.572 4.340 -0.000 0.000 0.265 665 L C 0.673 177.561 176.870 0.030 0.000 1.168 665 L CA 0.349 55.207 54.840 0.030 0.000 0.815 665 L CB 0.608 42.674 42.059 0.012 0.000 1.109 665 L HN 0.542 nan 8.230 nan 0.000 0.462 666 D N 2.864 123.278 120.400 0.023 0.000 3.060 666 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 666 D C -0.145 176.167 176.300 0.019 0.000 1.274 666 D CA 0.226 54.239 54.000 0.022 0.000 0.864 666 D CB 0.245 41.056 40.800 0.020 0.000 1.073 666 D HN 0.501 nan 8.370 nan 0.000 0.473 667 Q N -1.220 118.594 119.800 0.023 0.000 2.377 667 Q HA 0.305 4.645 4.340 -0.000 0.000 0.279 667 Q C 0.591 176.617 176.000 0.043 0.000 1.049 667 Q CA -0.689 55.127 55.803 0.022 0.000 0.825 667 Q CB 1.500 30.240 28.738 0.004 0.000 1.401 667 Q HN -0.024 nan 8.270 nan 0.000 0.404 668 T N -2.769 111.811 114.554 0.043 0.000 2.988 668 T HA 0.045 4.395 4.350 -0.000 0.000 0.240 668 T C 0.854 175.600 174.700 0.076 0.000 1.014 668 T CA 0.576 62.714 62.100 0.064 0.000 1.155 668 T CB -0.109 68.786 68.868 0.044 0.000 0.872 668 T HN 0.454 nan 8.240 nan 0.000 0.440 669 T N 4.365 118.946 114.554 0.045 0.000 2.723 669 T HA 0.438 4.788 4.350 -0.000 0.000 0.297 669 T C -0.006 174.699 174.700 0.009 0.000 0.925 669 T CA -0.533 61.589 62.100 0.037 0.000 1.030 669 T CB 0.068 68.949 68.868 0.022 0.000 0.905 669 T HN 0.202 nan 8.240 nan 0.000 0.502 670 I N 4.163 124.726 120.570 -0.012 0.000 2.533 670 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 670 I C 0.833 176.916 176.117 -0.056 0.000 1.109 670 I CA -0.074 61.180 61.300 -0.077 0.000 1.412 670 I CB 0.302 38.182 38.000 -0.201 0.000 1.396 670 I HN 0.683 nan 8.210 nan 0.000 0.543 671 M N 6.731 126.299 119.600 -0.053 0.000 3.652 671 M HA 0.147 4.626 4.480 -0.000 0.000 0.208 671 M C -0.430 175.838 176.300 -0.053 0.000 1.307 671 M CA 0.285 55.559 55.300 -0.043 0.000 1.524 671 M CB -0.355 32.222 32.600 -0.039 0.000 1.067 671 M HN 0.576 nan 8.290 nan 0.000 0.590 672 T N -3.610 110.904 114.554 -0.068 0.000 2.853 672 T HA 0.269 4.619 4.350 -0.000 0.000 0.311 672 T C 0.754 175.401 174.700 -0.089 0.000 1.307 672 T CA -0.921 61.123 62.100 -0.093 0.000 1.019 672 T CB 0.871 69.619 68.868 -0.199 0.000 1.264 672 T HN 0.492 nan 8.240 nan 0.000 0.497 673 H N 0.636 119.687 119.070 -0.031 0.000 2.495 673 H HA 0.092 4.648 4.556 -0.000 0.000 0.287 673 H C 0.222 175.543 175.328 -0.011 0.000 1.033 673 H CA 0.870 56.907 56.048 -0.019 0.000 1.307 673 H CB 0.001 29.755 29.762 -0.014 0.000 1.401 673 H HN 0.669 nan 8.280 nan 0.000 0.555 674 N N -0.554 117.917 118.700 -0.382 0.000 3.046 674 N HA 0.164 4.904 4.740 -0.000 0.000 0.243 674 N C -1.618 173.755 175.510 -0.227 0.000 1.452 674 N CA -0.866 52.062 53.050 -0.202 0.000 0.882 674 N CB 0.729 39.164 38.487 -0.087 0.000 1.425 674 N HN -0.031 nan 8.380 nan 0.000 0.517 675 L N 0.555 121.702 121.223 -0.127 0.000 2.828 675 L HA 0.621 4.961 4.340 -0.000 0.000 0.233 675 L C 1.034 177.850 176.870 -0.091 0.000 1.250 675 L CA -0.138 54.639 54.840 -0.105 0.000 1.125 675 L CB -0.444 41.578 42.059 -0.061 0.000 1.432 675 L HN 0.950 nan 8.230 nan 0.000 0.444 676 A N 0.870 123.622 122.820 -0.113 0.000 2.208 676 A HA 0.241 4.561 4.320 -0.000 0.000 0.209 676 A C 0.818 178.321 177.584 -0.135 0.000 1.161 676 A CA 0.335 52.303 52.037 -0.116 0.000 0.782 676 A CB -0.117 18.830 19.000 -0.089 0.000 0.816 676 A HN 0.366 nan 8.150 nan 0.000 0.477 677 L N 0.763 121.940 121.223 -0.077 0.000 2.309 677 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 677 L C -0.325 176.556 176.870 0.019 0.000 1.036 677 L CA -0.641 54.204 54.840 0.009 0.000 0.806 677 L CB 1.646 43.739 42.059 0.057 0.000 1.220 677 L HN 0.148 nan 8.230 nan 0.000 0.429 678 I N 2.858 123.464 120.570 0.059 0.000 2.634 678 I HA 0.103 4.273 4.170 -0.000 0.000 0.284 678 I C 0.309 176.523 176.117 0.162 0.000 1.124 678 I CA 0.257 61.518 61.300 -0.065 0.000 1.417 678 I CB 1.095 38.861 38.000 -0.389 0.000 1.396 678 I HN 0.596 nan 8.210 nan 0.000 0.571 679 M N 0.000 119.764 119.600 0.274 0.000 2.572 679 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 679 M CA 0.000 55.516 55.300 0.359 0.000 0.988 679 M CB 0.000 32.750 32.600 0.250 0.000 1.302 679 M HN 0.000 nan 8.290 nan 0.000 0.411