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 2p3n_1_B DATA FIRST_RESID 501 DATA SEQUENCE MDRLDFSIKL LRKVGHLLMI HWGRVDNVEK KTGFKDIVTE IDREAQRMIV DATA SEQUENCE DEIRKFFPDE NIMAEEGIFE KGDRLWIIDP IDGTINFVHG LPNFSISLAY DATA SEQUENCE VENGEVKLGV VHAPALNETL YAEEGSGAFF NGERIRVSEN ASLEECVGST DATA SEQUENCE GSYVDFTGKF IERMEKRTRR IRILGSAALN AAYVGAGRVD FFVTWRINPW DATA SEQUENCE DIAAGLIIVK EAGGMVTDFS GKEANAFSKN FIFSNGLIHD EVVKVVNEVV DATA SEQUENCE EEIGGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.312 176.300 0.020 0.000 1.140 501 M CA 0.000 55.303 55.300 0.004 0.000 0.988 501 M CB 0.000 32.612 32.600 0.021 0.000 1.302 502 D N 0.079 120.504 120.400 0.043 0.000 3.163 502 D HA 0.309 4.948 4.640 -0.002 0.000 0.228 502 D C 1.692 178.070 176.300 0.130 0.000 1.521 502 D CA 0.359 54.398 54.000 0.066 0.000 1.334 502 D CB 0.888 41.723 40.800 0.059 0.000 1.126 502 D HN 0.305 nan 8.370 nan 0.000 0.304 503 R N 0.475 121.044 120.500 0.115 0.000 2.153 503 R HA 0.018 4.357 4.340 -0.002 0.000 0.218 503 R C 2.215 178.655 176.300 0.232 0.000 1.072 503 R CA 0.352 56.567 56.100 0.191 0.000 0.990 503 R CB 0.020 30.277 30.300 -0.071 0.000 0.889 503 R HN 0.168 nan 8.270 nan 0.000 0.452 504 L N 1.377 122.662 121.223 0.103 0.000 1.988 504 L HA -0.129 4.209 4.340 -0.002 0.000 0.207 504 L C 1.688 178.544 176.870 -0.025 0.000 1.071 504 L CA 2.026 56.891 54.840 0.041 0.000 0.744 504 L CB -0.663 41.401 42.059 0.009 0.000 0.893 504 L HN -0.011 nan 8.230 nan 0.000 0.433 505 D N -1.223 119.159 120.400 -0.031 0.000 2.106 505 D HA -0.316 4.322 4.640 -0.002 0.000 0.191 505 D C 2.127 178.402 176.300 -0.042 0.000 0.997 505 D CA 1.797 55.749 54.000 -0.081 0.000 0.834 505 D CB -0.358 40.413 40.800 -0.047 0.000 0.956 505 D HN 0.376 nan 8.370 nan 0.000 0.448 506 F N 1.156 121.051 119.950 -0.092 0.000 2.043 506 F HA -0.291 4.234 4.527 -0.002 0.000 0.297 506 F C 2.449 178.195 175.800 -0.090 0.000 1.118 506 F CA 2.301 60.239 58.000 -0.104 0.000 1.202 506 F CB -0.755 38.238 39.000 -0.011 0.000 0.965 506 F HN -0.086 nan 8.300 nan 0.000 0.482 507 S N 1.004 116.688 115.700 -0.027 0.000 2.383 507 S HA -0.183 4.285 4.470 -0.002 0.000 0.229 507 S C 2.088 176.542 174.600 -0.242 0.000 1.030 507 S CA 1.681 59.803 58.200 -0.130 0.000 1.002 507 S CB -0.612 62.679 63.200 0.151 0.000 0.829 507 S HN 0.472 nan 8.310 nan 0.000 0.467 508 I N 1.464 121.880 120.570 -0.256 0.000 2.163 508 I HA -0.192 3.977 4.170 -0.002 0.000 0.240 508 I C 2.387 178.302 176.117 -0.336 0.000 1.081 508 I CA 1.185 62.291 61.300 -0.324 0.000 1.353 508 I CB -0.286 37.466 38.000 -0.412 0.000 1.054 508 I HN 0.201 nan 8.210 nan 0.000 0.407 509 K N 0.370 120.587 120.400 -0.305 0.000 2.057 509 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 509 K C 2.115 178.528 176.600 -0.311 0.000 1.049 509 K CA 1.310 57.432 56.287 -0.275 0.000 0.931 509 K CB -0.432 31.930 32.500 -0.229 0.000 0.714 509 K HN 0.140 nan 8.250 nan 0.000 0.440 510 L N 1.683 122.658 121.223 -0.413 0.000 1.994 510 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 510 L C 1.982 178.672 176.870 -0.300 0.000 1.071 510 L CA 1.609 56.200 54.840 -0.414 0.000 0.745 510 L CB -0.421 41.246 42.059 -0.653 0.000 0.892 510 L HN 0.131 nan 8.230 nan 0.000 0.431 511 L N -1.123 119.919 121.223 -0.302 0.000 2.141 511 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 511 L C 2.733 179.389 176.870 -0.358 0.000 1.094 511 L CA 1.017 55.709 54.840 -0.246 0.000 0.763 511 L CB -0.550 41.395 42.059 -0.189 0.000 0.908 511 L HN 0.287 nan 8.230 nan 0.000 0.437 512 R N 0.245 120.435 120.500 -0.516 0.000 2.092 512 R HA -0.162 4.177 4.340 -0.002 0.000 0.231 512 R C 2.363 178.498 176.300 -0.276 0.000 1.119 512 R CA 1.149 56.875 56.100 -0.623 0.000 0.970 512 R CB -0.102 29.894 30.300 -0.507 0.000 0.864 512 R HN 0.244 nan 8.270 nan 0.000 0.440 513 K N 0.654 120.952 120.400 -0.170 0.000 2.057 513 K HA -0.105 4.213 4.320 -0.002 0.000 0.207 513 K C 1.823 178.421 176.600 -0.003 0.000 1.049 513 K CA 1.296 57.562 56.287 -0.033 0.000 0.931 513 K CB 0.105 32.566 32.500 -0.065 0.000 0.714 513 K HN -0.000 nan 8.250 nan 0.000 0.440 514 V N 0.860 120.738 119.914 -0.060 0.000 2.515 514 V HA -0.141 3.977 4.120 -0.002 0.000 0.250 514 V C 2.392 178.497 176.094 0.019 0.000 1.058 514 V CA 1.915 64.203 62.300 -0.020 0.000 1.064 514 V CB -0.775 31.017 31.823 -0.052 0.000 0.675 514 V HN 0.598 nan 8.190 nan 0.000 0.461 515 G N -0.754 108.038 108.800 -0.013 0.000 2.469 515 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.220 515 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.220 515 G C 1.392 176.299 174.900 0.012 0.000 1.136 515 G CA 0.941 46.061 45.100 0.032 0.000 0.759 515 G HN 0.560 nan 8.290 nan 0.000 0.562 516 H N -0.184 118.942 119.070 0.094 0.000 2.421 516 H HA 0.020 4.574 4.556 -0.003 0.000 0.298 516 H C 2.501 177.882 175.328 0.088 0.000 1.087 516 H CA 1.106 57.204 56.048 0.083 0.000 1.330 516 H CB -0.291 29.497 29.762 0.044 0.000 1.388 516 H HN 0.347 nan 8.280 nan 0.000 0.526 517 L N 0.140 121.479 121.223 0.194 0.000 2.017 517 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 517 L C 2.051 179.058 176.870 0.229 0.000 1.073 517 L CA 0.867 55.806 54.840 0.164 0.000 0.745 517 L CB -0.237 41.909 42.059 0.145 0.000 0.894 517 L HN 0.086 nan 8.230 nan 0.000 0.432 518 L N -0.387 120.987 121.223 0.251 0.000 2.043 518 L HA -0.271 4.068 4.340 -0.002 0.000 0.212 518 L C 2.537 179.715 176.870 0.514 0.000 1.075 518 L CA 1.773 56.847 54.840 0.390 0.000 0.752 518 L CB -0.796 41.450 42.059 0.312 0.000 0.891 518 L HN 0.326 nan 8.230 nan 0.000 0.432 519 M N -1.330 118.483 119.600 0.354 0.000 2.213 519 M HA -0.168 4.311 4.480 -0.002 0.000 0.263 519 M C 2.347 178.790 176.300 0.240 0.000 1.062 519 M CA 1.503 57.010 55.300 0.344 0.000 1.105 519 M CB -0.975 31.797 32.600 0.286 0.000 1.385 519 M HN 0.230 nan 8.290 nan 0.000 0.417 520 I N -0.964 119.652 120.570 0.076 0.000 2.286 520 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 520 I C 2.237 178.221 176.117 -0.221 0.000 1.115 520 I CA 1.097 62.306 61.300 -0.151 0.000 1.392 520 I CB -0.578 37.189 38.000 -0.387 0.000 1.065 520 I HN 0.351 nan 8.210 nan 0.000 0.418 521 H N -1.571 117.633 119.070 0.222 0.000 2.582 521 H HA -0.011 4.543 4.556 -0.002 0.000 0.269 521 H C 0.329 175.634 175.328 -0.039 0.000 0.962 521 H CA -0.432 55.723 56.048 0.177 0.000 1.230 521 H CB -0.341 29.617 29.762 0.327 0.000 1.445 521 H HN 0.279 nan 8.280 nan 0.000 0.528 522 W N 3.516 124.641 121.300 -0.292 0.000 2.550 522 W HA 0.060 4.718 4.660 -0.002 0.000 0.339 522 W C 1.323 177.502 176.519 -0.568 0.000 1.174 522 W CA 1.967 58.745 57.345 -0.945 0.000 1.243 522 W CB -0.283 28.960 29.460 -0.363 0.000 1.172 522 W HN 0.540 nan 8.180 nan 0.000 0.566 523 G N 4.560 112.827 108.800 -0.889 0.000 2.189 523 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.267 523 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.267 523 G C 0.820 175.496 174.900 -0.373 0.000 0.975 523 G CA 0.528 45.224 45.100 -0.674 0.000 0.644 523 G HN 0.595 nan 8.290 nan 0.000 0.537 524 R N -0.398 119.945 120.500 -0.261 0.000 2.795 524 R HA 0.451 4.790 4.340 -0.002 0.000 0.320 524 R C -0.491 175.797 176.300 -0.020 0.000 1.223 524 R CA -0.015 56.017 56.100 -0.113 0.000 1.305 524 R CB 1.263 31.524 30.300 -0.065 0.000 1.318 524 R HN 0.289 nan 8.270 nan 0.000 0.636 525 V N -0.515 119.373 119.914 -0.042 0.000 2.383 525 V HA 0.186 4.304 4.120 -0.002 0.000 0.264 525 V C -0.316 175.765 176.094 -0.021 0.000 1.001 525 V CA -0.740 61.569 62.300 0.015 0.000 0.828 525 V CB 1.350 33.234 31.823 0.102 0.000 1.069 525 V HN 0.172 nan 8.190 nan 0.000 0.451 526 D N 3.391 123.776 120.400 -0.027 0.000 2.881 526 D HA 0.202 4.841 4.640 -0.002 0.000 0.240 526 D C 0.128 176.418 176.300 -0.017 0.000 1.249 526 D CA 0.026 54.006 54.000 -0.033 0.000 0.839 526 D CB -0.078 40.701 40.800 -0.035 0.000 1.042 526 D HN 0.726 nan 8.370 nan 0.000 0.475 527 N N -0.112 118.582 118.700 -0.010 0.000 2.750 527 N HA 0.224 4.963 4.740 -0.002 0.000 0.253 527 N C -1.308 174.202 175.510 -0.001 0.000 1.408 527 N CA -0.553 52.493 53.050 -0.006 0.000 0.780 527 N CB 1.499 39.980 38.487 -0.011 0.000 1.191 527 N HN -0.176 nan 8.380 nan 0.000 0.511 528 V N 0.259 120.175 119.914 0.005 0.000 2.532 528 V HA 0.457 4.576 4.120 -0.002 0.000 0.295 528 V C 0.214 176.322 176.094 0.023 0.000 1.041 528 V CA -0.690 61.620 62.300 0.015 0.000 0.926 528 V CB 1.643 33.478 31.823 0.020 0.000 0.992 528 V HN 0.382 nan 8.190 nan 0.000 0.457 529 E N 2.728 122.943 120.200 0.025 0.000 2.285 529 E HA 0.611 4.959 4.350 -0.002 0.000 0.254 529 E C -1.031 175.596 176.600 0.045 0.000 1.011 529 E CA -1.004 55.414 56.400 0.030 0.000 0.873 529 E CB 1.703 31.416 29.700 0.020 0.000 1.229 529 E HN 0.527 nan 8.360 nan 0.000 0.422 530 K N 0.832 121.262 120.400 0.050 0.000 2.579 530 K HA 0.304 4.622 4.320 -0.002 0.000 0.250 530 K C 0.273 176.905 176.600 0.054 0.000 0.952 530 K CA -0.288 56.036 56.287 0.061 0.000 0.857 530 K CB 1.721 34.272 32.500 0.085 0.000 1.123 530 K HN 0.185 nan 8.250 nan 0.000 0.433 531 K N 0.333 120.764 120.400 0.051 0.000 2.365 531 K HA -0.060 4.259 4.320 -0.002 0.000 0.199 531 K C 0.693 177.326 176.600 0.054 0.000 1.045 531 K CA 1.286 57.607 56.287 0.055 0.000 0.962 531 K CB 0.230 32.772 32.500 0.069 0.000 0.759 531 K HN 0.726 nan 8.250 nan 0.000 0.469 532 T N -4.127 110.459 114.554 0.053 0.000 4.158 532 T HA 0.304 4.652 4.350 -0.002 0.000 0.319 532 T C 0.178 174.919 174.700 0.067 0.000 0.880 532 T CA -0.316 61.815 62.100 0.052 0.000 0.893 532 T CB 0.482 69.375 68.868 0.041 0.000 1.120 532 T HN 0.303 nan 8.240 nan 0.000 0.613 533 G N 1.707 110.558 108.800 0.085 0.000 2.347 533 G HA2 0.272 4.230 3.960 -0.002 0.000 0.341 533 G HA3 0.272 4.230 3.960 -0.002 0.000 0.341 533 G C -0.067 174.927 174.900 0.158 0.000 1.287 533 G CA -0.030 45.163 45.100 0.156 0.000 0.984 533 G HN 0.675 nan 8.290 nan 0.000 0.526 534 F N 0.931 120.914 119.950 0.055 0.000 2.171 534 F HA 0.049 4.574 4.527 -0.002 0.000 0.300 534 F C 2.290 178.135 175.800 0.074 0.000 1.090 534 F CA 1.969 60.007 58.000 0.063 0.000 1.293 534 F CB -0.624 38.413 39.000 0.061 0.000 1.013 534 F HN 0.482 nan 8.300 nan 0.000 0.486 535 K N 0.834 120.510 120.400 -1.205 0.000 2.611 535 K HA 0.053 4.372 4.320 -0.002 0.000 0.193 535 K C -0.822 175.596 176.600 -0.303 0.000 1.026 535 K CA 0.768 56.519 56.287 -0.893 0.000 1.063 535 K CB -0.647 31.320 32.500 -0.888 0.000 0.839 535 K HN 0.456 nan 8.250 nan 0.000 0.505 536 D N 0.493 120.799 120.400 -0.157 0.000 2.419 536 D HA 0.184 4.823 4.640 -0.002 0.000 0.219 536 D C -0.660 175.648 176.300 0.014 0.000 1.349 536 D CA -0.682 53.298 54.000 -0.033 0.000 0.964 536 D CB 0.443 41.240 40.800 -0.004 0.000 1.463 536 D HN 0.250 nan 8.370 nan 0.000 0.573 537 I N 0.136 120.726 120.570 0.032 0.000 3.237 537 I HA 0.911 5.080 4.170 -0.002 0.000 0.308 537 I C -1.139 175.000 176.117 0.037 0.000 1.093 537 I CA -1.108 60.217 61.300 0.043 0.000 1.001 537 I CB 2.029 40.060 38.000 0.053 0.000 1.245 537 I HN 0.192 nan 8.210 nan 0.000 0.485 538 V N 0.227 120.155 119.914 0.024 0.000 3.120 538 V HA 0.686 4.805 4.120 -0.002 0.000 0.303 538 V C -0.847 175.241 176.094 -0.010 0.000 1.238 538 V CA 0.116 62.414 62.300 -0.002 0.000 1.008 538 V CB 2.588 34.408 31.823 -0.005 0.000 1.064 538 V HN 1.107 nan 8.190 nan 0.000 0.434 539 T N 2.672 117.202 114.554 -0.040 0.000 2.838 539 T HA 0.378 4.727 4.350 -0.002 0.000 0.292 539 T C 0.290 174.945 174.700 -0.075 0.000 1.113 539 T CA -0.213 61.862 62.100 -0.042 0.000 1.008 539 T CB 1.803 70.657 68.868 -0.023 0.000 1.259 539 T HN 0.797 nan 8.240 nan 0.000 0.520 540 E N 0.269 120.421 120.200 -0.080 0.000 2.204 540 E HA -0.046 4.303 4.350 -0.002 0.000 0.194 540 E C 1.798 178.316 176.600 -0.138 0.000 0.989 540 E CA 0.864 57.206 56.400 -0.097 0.000 0.824 540 E CB -0.250 29.394 29.700 -0.092 0.000 0.756 540 E HN 0.502 nan 8.360 nan 0.000 0.477 541 I N 1.252 121.717 120.570 -0.175 0.000 2.315 541 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 541 I C 1.683 177.668 176.117 -0.221 0.000 1.117 541 I CA 1.259 62.427 61.300 -0.219 0.000 1.404 541 I CB -1.259 36.605 38.000 -0.228 0.000 1.071 541 I HN 0.193 nan 8.210 nan 0.000 0.419 542 D N 1.107 121.374 120.400 -0.221 0.000 2.092 542 D HA -0.205 4.434 4.640 -0.002 0.000 0.193 542 D C 2.317 178.518 176.300 -0.165 0.000 0.994 542 D CA 1.498 55.372 54.000 -0.211 0.000 0.828 542 D CB -0.005 40.698 40.800 -0.162 0.000 0.963 542 D HN 0.370 nan 8.370 nan 0.000 0.450 543 R N 0.760 121.179 120.500 -0.134 0.000 2.073 543 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 543 R C 2.325 178.564 176.300 -0.102 0.000 1.134 543 R CA 0.952 56.985 56.100 -0.112 0.000 0.952 543 R CB -0.216 30.032 30.300 -0.087 0.000 0.850 543 R HN 0.244 nan 8.270 nan 0.000 0.433 544 E N 0.364 120.504 120.200 -0.100 0.000 2.204 544 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 544 E C 1.755 178.316 176.600 -0.065 0.000 0.989 544 E CA 1.018 57.373 56.400 -0.075 0.000 0.824 544 E CB 0.066 29.720 29.700 -0.077 0.000 0.756 544 E HN 0.401 nan 8.360 nan 0.000 0.477 545 A N 0.687 123.453 122.820 -0.091 0.000 1.898 545 A HA -0.162 4.156 4.320 -0.002 0.000 0.214 545 A C 2.097 179.629 177.584 -0.088 0.000 1.183 545 A CA 1.200 53.188 52.037 -0.082 0.000 0.622 545 A CB -0.444 18.485 19.000 -0.118 0.000 0.824 545 A HN 0.331 nan 8.150 nan 0.000 0.444 546 Q N -0.276 119.458 119.800 -0.111 0.000 2.124 546 Q HA -0.217 4.122 4.340 -0.002 0.000 0.202 546 Q C 2.345 178.288 176.000 -0.094 0.000 0.977 546 Q CA 1.614 57.347 55.803 -0.117 0.000 0.850 546 Q CB -0.191 28.454 28.738 -0.154 0.000 0.901 546 Q HN 0.647 nan 8.270 nan 0.000 0.429 547 R N 0.358 120.809 120.500 -0.082 0.000 2.070 547 R HA -0.177 4.162 4.340 -0.002 0.000 0.233 547 R C 2.263 178.533 176.300 -0.050 0.000 1.137 547 R CA 1.802 57.865 56.100 -0.062 0.000 0.945 547 R CB -0.482 29.786 30.300 -0.052 0.000 0.845 547 R HN 0.421 nan 8.270 nan 0.000 0.430 548 M N 0.486 120.059 119.600 -0.046 0.000 2.346 548 M HA -0.148 4.331 4.480 -0.002 0.000 0.263 548 M C 1.563 177.834 176.300 -0.050 0.000 1.064 548 M CA 1.499 56.776 55.300 -0.038 0.000 1.083 548 M CB 0.101 32.683 32.600 -0.030 0.000 1.399 548 M HN 0.246 nan 8.290 nan 0.000 0.435 549 I N -1.660 118.872 120.570 -0.062 0.000 2.364 549 I HA -0.149 4.020 4.170 -0.002 0.000 0.241 549 I C 2.118 178.203 176.117 -0.053 0.000 1.082 549 I CA 0.391 61.648 61.300 -0.073 0.000 1.401 549 I CB -0.470 37.485 38.000 -0.074 0.000 1.126 549 I HN -0.004 nan 8.210 nan 0.000 0.429 550 V N 1.170 121.051 119.914 -0.055 0.000 2.324 550 V HA -0.327 3.791 4.120 -0.002 0.000 0.250 550 V C 2.132 178.207 176.094 -0.032 0.000 1.060 550 V CA 2.001 64.271 62.300 -0.050 0.000 1.042 550 V CB -0.758 31.030 31.823 -0.058 0.000 0.650 550 V HN 0.419 nan 8.190 nan 0.000 0.450 551 D N -0.267 120.118 120.400 -0.025 0.000 2.103 551 D HA -0.215 4.423 4.640 -0.002 0.000 0.190 551 D C 2.235 178.550 176.300 0.024 0.000 0.997 551 D CA 1.805 55.799 54.000 -0.010 0.000 0.833 551 D CB -0.160 40.634 40.800 -0.010 0.000 0.961 551 D HN 0.472 nan 8.370 nan 0.000 0.447 552 E N 0.483 120.713 120.200 0.050 0.000 2.118 552 E HA -0.139 4.209 4.350 -0.002 0.000 0.195 552 E C 2.164 178.920 176.600 0.259 0.000 0.992 552 E CA 0.510 57.004 56.400 0.157 0.000 0.804 552 E CB -0.196 29.547 29.700 0.072 0.000 0.741 552 E HN 0.213 nan 8.360 nan 0.000 0.458 553 I N 0.314 120.957 120.570 0.122 0.000 2.163 553 I HA -0.271 3.897 4.170 -0.002 0.000 0.243 553 I C 2.287 178.396 176.117 -0.013 0.000 1.085 553 I CA 1.501 62.800 61.300 -0.002 0.000 1.347 553 I CB -0.895 36.946 38.000 -0.266 0.000 1.044 553 I HN 0.163 nan 8.210 nan 0.000 0.408 554 R N 0.730 121.221 120.500 -0.016 0.000 2.092 554 R HA -0.154 4.185 4.340 -0.002 0.000 0.231 554 R C 2.256 178.508 176.300 -0.080 0.000 1.119 554 R CA 1.040 57.123 56.100 -0.028 0.000 0.970 554 R CB -0.311 29.973 30.300 -0.026 0.000 0.864 554 R HN 0.257 nan 8.270 nan 0.000 0.440 555 K N -0.170 120.191 120.400 -0.065 0.000 2.228 555 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 555 K C 0.610 176.873 176.600 -0.562 0.000 1.045 555 K CA 1.544 57.688 56.287 -0.239 0.000 0.931 555 K CB 0.076 32.501 32.500 -0.125 0.000 0.727 555 K HN 0.117 nan 8.250 nan 0.000 0.458 556 F N -2.027 117.667 119.950 -0.426 0.000 2.789 556 F HA 0.259 4.785 4.527 -0.001 0.000 0.320 556 F C -0.195 174.957 175.800 -1.079 0.000 1.079 556 F CA -0.567 56.954 58.000 -0.799 0.000 1.205 556 F CB 0.803 39.117 39.000 -1.143 0.000 1.046 556 F HN -0.195 nan 8.300 nan 0.000 0.586 557 F N 1.952 121.844 119.950 -0.097 0.000 2.531 557 F HA 0.379 4.904 4.527 -0.002 0.000 0.333 557 F C -1.772 173.999 175.800 -0.048 0.000 1.292 557 F CA -3.063 54.886 58.000 -0.086 0.000 1.184 557 F CB 0.162 39.065 39.000 -0.163 0.000 1.426 557 F HN -0.256 nan 8.300 nan 0.000 0.559 558 P HA -0.162 nan 4.420 nan 0.000 0.212 558 P C 0.487 177.836 177.300 0.082 0.000 1.180 558 P CA 1.563 64.682 63.100 0.032 0.000 0.906 558 P CB 0.411 32.101 31.700 -0.017 0.000 0.782 559 D N 0.795 121.256 120.400 0.101 0.000 2.396 559 D HA 0.037 4.676 4.640 -0.002 0.000 0.255 559 D C 0.504 176.901 176.300 0.161 0.000 1.224 559 D CA 0.693 54.759 54.000 0.111 0.000 0.894 559 D CB 0.055 40.912 40.800 0.095 0.000 0.939 559 D HN 0.466 nan 8.370 nan 0.000 0.506 560 E N 0.452 120.778 120.200 0.209 0.000 2.263 560 E HA 0.309 4.657 4.350 -0.002 0.000 0.264 560 E C 0.086 176.843 176.600 0.262 0.000 0.923 560 E CA -0.807 55.767 56.400 0.292 0.000 0.802 560 E CB 1.780 31.763 29.700 0.471 0.000 1.228 560 E HN -0.037 nan 8.360 nan 0.000 0.417 561 N N 0.898 119.773 118.700 0.291 0.000 2.476 561 N HA 0.537 5.275 4.740 -0.002 0.000 0.276 561 N C -0.397 175.294 175.510 0.302 0.000 1.204 561 N CA -0.280 52.912 53.050 0.236 0.000 0.974 561 N CB 1.344 39.941 38.487 0.184 0.000 1.204 561 N HN 0.342 nan 8.380 nan 0.000 0.543 562 I N 0.662 121.354 120.570 0.204 0.000 2.802 562 I HA 0.342 4.511 4.170 -0.002 0.000 0.298 562 I C -0.809 175.372 176.117 0.106 0.000 1.176 562 I CA -0.466 60.944 61.300 0.184 0.000 1.025 562 I CB 2.668 40.725 38.000 0.096 0.000 1.243 562 I HN 0.262 nan 8.210 nan 0.000 0.424 563 M N 5.305 124.960 119.600 0.091 0.000 2.098 563 M HA 0.663 5.142 4.480 -0.002 0.000 0.265 563 M C -1.657 174.563 176.300 -0.132 0.000 0.940 563 M CA -0.298 55.010 55.300 0.014 0.000 1.007 563 M CB 1.335 34.062 32.600 0.211 0.000 1.823 563 M HN 0.685 nan 8.290 nan 0.000 0.453 564 A N 2.914 125.477 122.820 -0.429 0.000 2.324 564 A HA 0.402 4.720 4.320 -0.002 0.000 0.330 564 A C 0.701 177.624 177.584 -1.101 0.000 1.165 564 A CA -0.531 51.165 52.037 -0.568 0.000 0.813 564 A CB 1.206 19.957 19.000 -0.414 0.000 1.197 564 A HN 0.994 nan 8.150 nan 0.000 0.484 565 E N 1.065 120.414 120.200 -1.418 0.000 2.065 565 E HA -0.224 4.125 4.350 -0.002 0.000 0.201 565 E C -0.176 175.882 176.600 -0.904 0.000 1.016 565 E CA 1.892 57.099 56.400 -1.988 0.000 0.818 565 E CB 0.026 28.936 29.700 -1.316 0.000 0.749 565 E HN 0.757 nan 8.360 nan 0.000 0.453 566 E N -1.351 118.512 120.200 -0.561 0.000 2.267 566 E HA 0.387 4.736 4.350 -0.002 0.000 0.241 566 E C -0.046 176.409 176.600 -0.241 0.000 0.950 566 E CA 0.191 56.439 56.400 -0.253 0.000 0.776 566 E CB 1.473 31.083 29.700 -0.149 0.000 1.207 566 E HN 0.432 nan 8.360 nan 0.000 0.436 567 G N 2.833 111.495 108.800 -0.230 0.000 3.330 567 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.197 567 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.197 567 G C -0.029 174.716 174.900 -0.258 0.000 1.284 567 G CA -0.752 44.272 45.100 -0.126 0.000 0.921 567 G HN 0.357 nan 8.290 nan 0.000 0.466 568 I N 1.428 121.596 120.570 -0.671 0.000 2.378 568 I HA 0.604 4.772 4.170 -0.002 0.000 0.291 568 I C -0.652 174.967 176.117 -0.830 0.000 0.992 568 I CA -0.812 60.195 61.300 -0.488 0.000 1.154 568 I CB 1.278 39.119 38.000 -0.264 0.000 1.315 568 I HN 0.082 nan 8.210 nan 0.000 0.448 569 F N 3.596 123.572 119.950 0.042 0.000 2.677 569 F HA 0.333 4.859 4.527 -0.003 0.000 0.388 569 F C 0.852 176.712 175.800 0.100 0.000 1.400 569 F CA -0.650 57.409 58.000 0.099 0.000 1.162 569 F CB -0.136 38.933 39.000 0.116 0.000 1.135 569 F HN 0.424 nan 8.300 nan 0.000 0.516 570 E N 1.009 121.318 120.200 0.182 0.000 3.271 570 E HA 0.262 4.611 4.350 -0.002 0.000 0.332 570 E C -0.103 176.593 176.600 0.161 0.000 1.505 570 E CA -0.118 56.373 56.400 0.152 0.000 1.676 570 E CB 0.411 30.181 29.700 0.118 0.000 1.053 570 E HN 0.018 nan 8.360 nan 0.000 0.687 571 K N -1.605 118.872 120.400 0.129 0.000 2.610 571 K HA 0.537 4.856 4.320 -0.002 0.000 0.278 571 K C -1.196 175.461 176.600 0.096 0.000 0.964 571 K CA 0.240 56.596 56.287 0.115 0.000 0.859 571 K CB 2.111 34.653 32.500 0.070 0.000 1.434 571 K HN 0.655 nan 8.250 nan 0.000 0.410 572 G N 1.078 109.932 108.800 0.089 0.000 2.320 572 G HA2 0.160 4.119 3.960 -0.002 0.000 0.296 572 G HA3 0.160 4.119 3.960 -0.002 0.000 0.296 572 G C -1.006 173.928 174.900 0.056 0.000 1.306 572 G CA -0.482 44.663 45.100 0.075 0.000 0.836 572 G HN 0.446 nan 8.290 nan 0.000 0.517 573 D N -0.128 120.301 120.400 0.049 0.000 2.348 573 D HA 0.120 4.759 4.640 -0.002 0.000 0.211 573 D C 0.916 177.218 176.300 0.005 0.000 0.998 573 D CA 0.678 54.690 54.000 0.021 0.000 0.873 573 D CB 0.243 41.062 40.800 0.031 0.000 0.925 573 D HN 0.276 nan 8.370 nan 0.000 0.524 574 R N 0.700 121.241 120.500 0.069 0.000 2.513 574 R HA 0.345 4.683 4.340 -0.002 0.000 0.283 574 R C -1.003 175.409 176.300 0.186 0.000 1.535 574 R CA -0.600 55.592 56.100 0.153 0.000 1.315 574 R CB 1.410 31.877 30.300 0.278 0.000 1.163 574 R HN -0.046 nan 8.270 nan 0.000 0.573 575 L N 1.094 122.307 121.223 -0.015 0.000 2.322 575 L HA 0.654 4.992 4.340 -0.002 0.000 0.269 575 L C -1.510 175.324 176.870 -0.059 0.000 1.012 575 L CA -0.484 54.402 54.840 0.077 0.000 0.815 575 L CB 1.272 43.370 42.059 0.065 0.000 1.295 575 L HN 0.352 nan 8.230 nan 0.000 0.438 576 W N 4.694 126.068 121.300 0.124 0.000 2.715 576 W HA 0.599 5.258 4.660 -0.002 0.000 0.331 576 W C -0.979 175.589 176.519 0.083 0.000 1.031 576 W CA -0.245 57.174 57.345 0.124 0.000 1.237 576 W CB 1.335 30.866 29.460 0.119 0.000 1.378 576 W HN 0.174 nan 8.180 nan 0.000 0.454 577 I N 5.543 126.245 120.570 0.220 0.000 2.328 577 I HA 0.367 4.536 4.170 -0.002 0.000 0.287 577 I C -0.165 176.057 176.117 0.176 0.000 1.012 577 I CA -0.685 60.728 61.300 0.188 0.000 1.195 577 I CB 0.498 38.586 38.000 0.146 0.000 1.350 577 I HN 0.226 nan 8.210 nan 0.000 0.464 578 I N 5.431 126.068 120.570 0.111 0.000 2.412 578 I HA 0.330 4.499 4.170 -0.002 0.000 0.296 578 I C -0.452 175.626 176.117 -0.064 0.000 0.987 578 I CA -0.383 60.938 61.300 0.035 0.000 1.180 578 I CB 1.747 39.736 38.000 -0.019 0.000 1.340 578 I HN 0.468 nan 8.210 nan 0.000 0.455 579 D N 8.004 128.386 120.400 -0.030 0.000 2.389 579 D HA 0.252 4.890 4.640 -0.002 0.000 0.256 579 D C -1.769 174.486 176.300 -0.075 0.000 1.239 579 D CA -2.103 51.853 54.000 -0.073 0.000 0.925 579 D CB 2.066 42.942 40.800 0.127 0.000 1.145 579 D HN 0.149 nan 8.370 nan 0.000 0.542 580 P HA -0.091 nan 4.420 nan 0.000 0.216 580 P C 0.274 177.502 177.300 -0.119 0.000 1.153 580 P CA 0.988 64.010 63.100 -0.130 0.000 0.858 580 P CB 0.802 32.400 31.700 -0.170 0.000 0.789 581 I N -0.801 119.700 120.570 -0.114 0.000 2.586 581 I HA 0.267 4.436 4.170 -0.002 0.000 0.288 581 I C -0.929 175.188 176.117 -0.000 0.000 1.147 581 I CA -0.787 60.457 61.300 -0.094 0.000 1.047 581 I CB 2.487 40.327 38.000 -0.267 0.000 1.244 581 I HN -0.262 nan 8.210 nan 0.000 0.429 582 D N 5.656 126.091 120.400 0.059 0.000 2.460 582 D HA 0.543 5.182 4.640 -0.002 0.000 0.232 582 D C 0.470 176.838 176.300 0.113 0.000 1.079 582 D CA 0.044 54.093 54.000 0.083 0.000 0.864 582 D CB 1.214 42.043 40.800 0.049 0.000 1.048 582 D HN 0.856 nan 8.370 nan 0.000 0.523 583 G N 2.756 111.630 108.800 0.124 0.000 2.468 583 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.143 583 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.143 583 G C 1.022 176.038 174.900 0.192 0.000 1.065 583 G CA 0.088 45.286 45.100 0.164 0.000 0.776 583 G HN 0.446 nan 8.290 nan 0.000 0.486 584 T N 0.789 115.421 114.554 0.129 0.000 2.759 584 T HA -0.115 4.233 4.350 -0.002 0.000 0.269 584 T C 2.595 177.410 174.700 0.193 0.000 1.042 584 T CA 1.757 63.929 62.100 0.120 0.000 1.140 584 T CB -0.070 68.831 68.868 0.055 0.000 0.864 584 T HN 0.358 nan 8.240 nan 0.000 0.455 585 I N 1.993 122.669 120.570 0.177 0.000 2.208 585 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 585 I C 2.257 178.557 176.117 0.306 0.000 1.097 585 I CA 1.121 62.556 61.300 0.225 0.000 1.363 585 I CB -0.632 37.475 38.000 0.180 0.000 1.051 585 I HN 0.132 nan 8.210 nan 0.000 0.413 586 N N 0.243 119.109 118.700 0.277 0.000 2.080 586 N HA -0.206 4.532 4.740 -0.002 0.000 0.189 586 N C 1.906 177.628 175.510 0.353 0.000 1.036 586 N CA 1.274 54.517 53.050 0.323 0.000 0.846 586 N CB -0.740 37.951 38.487 0.341 0.000 1.015 586 N HN 0.327 nan 8.380 nan 0.000 0.423 587 F N 1.661 121.690 119.950 0.132 0.000 2.120 587 F HA -0.222 4.303 4.527 -0.002 0.000 0.300 587 F C 2.066 177.893 175.800 0.045 0.000 1.095 587 F CA 1.141 59.102 58.000 -0.066 0.000 1.249 587 F CB -0.216 38.536 39.000 -0.412 0.000 0.995 587 F HN -0.180 nan 8.300 nan 0.000 0.480 588 V N -0.215 119.769 119.914 0.116 0.000 2.358 588 V HA -0.296 3.822 4.120 -0.002 0.000 0.246 588 V C 2.320 178.277 176.094 -0.228 0.000 1.047 588 V CA 2.187 64.447 62.300 -0.067 0.000 1.035 588 V CB -0.864 30.927 31.823 -0.052 0.000 0.658 588 V HN 0.424 nan 8.190 nan 0.000 0.452 589 H N -0.250 118.804 119.070 -0.028 0.000 2.502 589 H HA 0.152 4.707 4.556 -0.002 0.000 0.283 589 H C 1.919 177.160 175.328 -0.147 0.000 1.015 589 H CA 1.096 57.111 56.048 -0.055 0.000 1.298 589 H CB 0.459 30.228 29.762 0.012 0.000 1.411 589 H HN 0.556 nan 8.280 nan 0.000 0.556 590 G N 0.505 109.237 108.800 -0.113 0.000 2.141 590 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.164 590 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.164 590 G C -0.100 174.808 174.900 0.013 0.000 1.009 590 G CA -0.282 44.555 45.100 -0.438 0.000 0.677 590 G HN 0.161 nan 8.290 nan 0.000 0.508 591 L N 1.057 122.538 121.223 0.431 0.000 2.312 591 L HA 0.367 4.706 4.340 -0.002 0.000 0.281 591 L C -0.291 177.078 176.870 0.832 0.000 1.070 591 L CA -2.146 53.008 54.840 0.523 0.000 0.805 591 L CB 1.560 43.815 42.059 0.327 0.000 1.174 591 L HN -0.075 nan 8.230 nan 0.000 0.434 592 P HA -0.142 nan 4.420 nan 0.000 0.222 592 P C 0.029 177.264 177.300 -0.109 0.000 1.147 592 P CA 0.954 64.157 63.100 0.172 0.000 0.790 592 P CB 0.067 31.842 31.700 0.126 0.000 0.780 593 N N 0.817 119.569 118.700 0.087 0.000 2.895 593 N HA 0.242 4.980 4.740 -0.002 0.000 0.277 593 N C -0.608 174.954 175.510 0.086 0.000 1.185 593 N CA -0.153 52.892 53.050 -0.010 0.000 1.106 593 N CB -0.886 37.620 38.487 0.032 0.000 1.422 593 N HN 0.194 nan 8.380 nan 0.000 0.521 594 F N -1.302 118.601 119.950 -0.079 0.000 2.619 594 F HA 0.799 5.325 4.527 -0.003 0.000 0.308 594 F C -0.406 175.310 175.800 -0.140 0.000 1.097 594 F CA -1.256 56.711 58.000 -0.054 0.000 0.953 594 F CB 0.955 39.999 39.000 0.073 0.000 1.287 594 F HN 0.063 nan 8.300 nan 0.000 0.446 595 S N 1.813 117.539 115.700 0.043 0.000 2.638 595 S HA 0.828 5.297 4.470 -0.002 0.000 0.274 595 S C -1.455 173.152 174.600 0.012 0.000 1.157 595 S CA -0.967 57.177 58.200 -0.094 0.000 0.826 595 S CB 1.787 64.865 63.200 -0.203 0.000 1.139 595 S HN 0.790 nan 8.310 nan 0.000 0.474 596 I N 1.726 122.290 120.570 -0.010 0.000 2.362 596 I HA 0.513 4.682 4.170 -0.002 0.000 0.289 596 I C -0.090 176.027 176.117 -0.001 0.000 0.994 596 I CA -0.386 60.919 61.300 0.008 0.000 1.158 596 I CB 1.804 39.818 38.000 0.023 0.000 1.315 596 I HN 0.651 nan 8.210 nan 0.000 0.451 597 S N 6.594 122.297 115.700 0.006 0.000 2.509 597 S HA 0.808 5.276 4.470 -0.002 0.000 0.297 597 S C -1.015 173.614 174.600 0.048 0.000 1.118 597 S CA -0.489 57.720 58.200 0.016 0.000 1.074 597 S CB 1.270 64.481 63.200 0.019 0.000 1.038 597 S HN 0.452 nan 8.310 nan 0.000 0.498 598 L N 3.916 125.177 121.223 0.063 0.000 2.562 598 L HA 0.829 5.167 4.340 -0.002 0.000 0.266 598 L C -1.022 175.920 176.870 0.119 0.000 0.949 598 L CA 0.001 54.916 54.840 0.124 0.000 0.879 598 L CB 1.515 43.670 42.059 0.160 0.000 1.278 598 L HN 0.763 nan 8.230 nan 0.000 0.404 599 A N 3.774 126.660 122.820 0.110 0.000 2.371 599 A HA 0.656 4.975 4.320 -0.002 0.000 0.311 599 A C -2.088 175.447 177.584 -0.081 0.000 1.068 599 A CA -0.458 51.588 52.037 0.015 0.000 0.744 599 A CB 1.113 20.095 19.000 -0.030 0.000 1.239 599 A HN 0.707 nan 8.150 nan 0.000 0.435 600 Y N 3.010 123.072 120.300 -0.397 0.000 2.385 600 Y HA 0.532 5.080 4.550 -0.003 0.000 0.341 600 Y C -0.920 174.711 175.900 -0.447 0.000 0.965 600 Y CA -1.022 56.610 58.100 -0.780 0.000 1.180 600 Y CB 1.113 38.880 38.460 -1.155 0.000 1.139 600 Y HN 0.399 nan 8.280 nan 0.000 0.502 601 V N 6.965 126.387 119.914 -0.819 0.000 2.328 601 V HA 0.272 4.391 4.120 -0.002 0.000 0.278 601 V C -0.174 175.458 176.094 -0.769 0.000 1.021 601 V CA -0.928 60.998 62.300 -0.624 0.000 0.838 601 V CB 1.132 32.780 31.823 -0.292 0.000 0.999 601 V HN 0.740 nan 8.190 nan 0.000 0.447 602 E N 4.383 124.131 120.200 -0.752 0.000 2.134 602 E HA 0.287 4.635 4.350 -0.002 0.000 0.278 602 E C -0.150 176.323 176.600 -0.212 0.000 0.959 602 E CA -0.486 55.611 56.400 -0.506 0.000 0.783 602 E CB 0.474 29.918 29.700 -0.426 0.000 1.095 602 E HN 0.756 nan 8.360 nan 0.000 0.399 603 N N 3.322 121.952 118.700 -0.116 0.000 2.740 603 N HA -0.223 4.515 4.740 -0.002 0.000 0.248 603 N C 0.480 175.976 175.510 -0.023 0.000 1.062 603 N CA 1.190 54.213 53.050 -0.044 0.000 0.704 603 N CB -1.243 37.225 38.487 -0.031 0.000 0.968 603 N HN 0.893 nan 8.380 nan 0.000 0.547 604 G N -1.577 107.221 108.800 -0.003 0.000 2.153 604 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.252 604 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.252 604 G C -0.446 174.457 174.900 0.005 0.000 0.994 604 G CA 0.540 45.686 45.100 0.077 0.000 0.698 604 G HN 0.432 nan 8.290 nan 0.000 0.521 605 E N 0.069 120.219 120.200 -0.083 0.000 2.185 605 E HA 0.427 4.775 4.350 -0.002 0.000 0.261 605 E C 0.228 176.722 176.600 -0.178 0.000 0.879 605 E CA -0.751 55.589 56.400 -0.101 0.000 0.756 605 E CB 1.988 31.640 29.700 -0.079 0.000 1.152 605 E HN 0.115 nan 8.360 nan 0.000 0.416 606 V N 4.748 124.575 119.914 -0.145 0.000 2.409 606 V HA -0.039 4.079 4.120 -0.002 0.000 0.270 606 V C 1.646 177.662 176.094 -0.129 0.000 1.019 606 V CA 0.425 62.627 62.300 -0.163 0.000 1.066 606 V CB 0.244 32.006 31.823 -0.102 0.000 1.021 606 V HN 0.443 nan 8.190 nan 0.000 0.476 607 K N 4.038 124.328 120.400 -0.183 0.000 2.400 607 K HA 0.175 4.493 4.320 -0.002 0.000 0.194 607 K C -0.154 176.447 176.600 0.002 0.000 1.033 607 K CA 0.443 56.684 56.287 -0.076 0.000 1.021 607 K CB 0.141 32.604 32.500 -0.063 0.000 0.808 607 K HN 0.744 nan 8.250 nan 0.000 0.505 608 L N -4.939 116.276 121.223 -0.013 0.000 2.845 608 L HA 0.584 4.922 4.340 -0.002 0.000 0.256 608 L C -0.889 175.996 176.870 0.025 0.000 0.968 608 L CA -0.870 53.991 54.840 0.035 0.000 0.944 608 L CB 1.309 43.405 42.059 0.062 0.000 1.494 608 L HN -0.105 nan 8.230 nan 0.000 0.419 609 G N 0.060 108.897 108.800 0.062 0.000 2.659 609 G HA2 0.765 4.724 3.960 -0.002 0.000 0.296 609 G HA3 0.765 4.724 3.960 -0.002 0.000 0.296 609 G C -1.984 172.977 174.900 0.101 0.000 1.369 609 G CA -0.578 44.556 45.100 0.056 0.000 0.937 609 G HN 1.560 nan 8.290 nan 0.000 0.485 610 V N 1.018 120.978 119.914 0.076 0.000 2.752 610 V HA 0.675 4.793 4.120 -0.002 0.000 0.302 610 V C -1.354 174.757 176.094 0.029 0.000 1.133 610 V CA -0.517 61.835 62.300 0.087 0.000 0.919 610 V CB 1.749 33.603 31.823 0.051 0.000 1.026 610 V HN 0.740 nan 8.190 nan 0.000 0.429 611 V N 6.258 126.174 119.914 0.002 0.000 2.495 611 V HA 0.601 4.719 4.120 -0.002 0.000 0.298 611 V C -0.834 175.241 176.094 -0.032 0.000 1.031 611 V CA -0.562 61.701 62.300 -0.061 0.000 0.871 611 V CB 1.694 33.416 31.823 -0.168 0.000 0.988 611 V HN 1.034 nan 8.190 nan 0.000 0.432 612 H N 3.135 122.111 119.070 -0.157 0.000 2.823 612 H HA 0.732 5.286 4.556 -0.002 0.000 0.332 612 H C -0.306 174.883 175.328 -0.232 0.000 0.980 612 H CA -0.107 55.836 56.048 -0.175 0.000 1.286 612 H CB 1.594 31.269 29.762 -0.145 0.000 1.541 612 H HN 0.855 nan 8.280 nan 0.000 0.521 613 A N 6.677 129.051 122.820 -0.743 0.000 2.341 613 A HA 0.371 4.689 4.320 -0.002 0.000 0.326 613 A C -2.084 174.927 177.584 -0.954 0.000 1.402 613 A CA -1.573 50.004 52.037 -0.767 0.000 0.957 613 A CB 0.531 19.182 19.000 -0.582 0.000 1.151 613 A HN 0.695 nan 8.150 nan 0.000 0.533 614 P HA -0.144 nan 4.420 nan 0.000 0.217 614 P C 1.615 178.622 177.300 -0.488 0.000 1.150 614 P CA 1.933 64.689 63.100 -0.572 0.000 0.832 614 P CB 0.331 31.883 31.700 -0.247 0.000 0.787 615 A N -0.909 121.469 122.820 -0.736 0.000 2.014 615 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 615 A C 1.959 179.317 177.584 -0.376 0.000 1.163 615 A CA 1.157 52.807 52.037 -0.644 0.000 0.652 615 A CB -1.324 16.963 19.000 -1.189 0.000 0.808 615 A HN 0.149 nan 8.150 nan 0.000 0.449 616 L N -2.023 118.963 121.223 -0.395 0.000 2.554 616 L HA 0.180 4.519 4.340 -0.002 0.000 0.225 616 L C 0.129 176.918 176.870 -0.134 0.000 1.104 616 L CA 0.183 54.901 54.840 -0.205 0.000 0.866 616 L CB -0.468 41.487 42.059 -0.173 0.000 1.047 616 L HN 0.443 nan 8.230 nan 0.000 0.468 617 N N 0.827 119.401 118.700 -0.210 0.000 2.735 617 N HA -0.184 4.554 4.740 -0.002 0.000 0.248 617 N C -0.520 174.996 175.510 0.010 0.000 1.083 617 N CA 0.436 53.431 53.050 -0.091 0.000 0.703 617 N CB -0.804 37.684 38.487 0.003 0.000 1.005 617 N HN 0.509 nan 8.380 nan 0.000 0.550 618 E N 0.120 120.259 120.200 -0.102 0.000 2.158 618 E HA 0.381 4.729 4.350 -0.002 0.000 0.271 618 E C -0.689 175.863 176.600 -0.081 0.000 0.911 618 E CA -0.462 55.968 56.400 0.051 0.000 0.767 618 E CB 1.574 31.281 29.700 0.011 0.000 1.120 618 E HN 0.021 nan 8.360 nan 0.000 0.405 619 T N 3.724 118.321 114.554 0.072 0.000 2.934 619 T HA 0.346 4.694 4.350 -0.002 0.000 0.328 619 T C -0.617 174.125 174.700 0.070 0.000 1.068 619 T CA -0.613 61.585 62.100 0.162 0.000 1.018 619 T CB 0.119 69.158 68.868 0.285 0.000 1.009 619 T HN 0.172 nan 8.240 nan 0.000 0.471 620 L N 4.722 125.879 121.223 -0.110 0.000 2.309 620 L HA 0.772 5.111 4.340 -0.002 0.000 0.282 620 L C -0.497 176.433 176.870 0.100 0.000 1.036 620 L CA -0.853 53.882 54.840 -0.174 0.000 0.806 620 L CB 0.601 42.428 42.059 -0.388 0.000 1.220 620 L HN 0.687 nan 8.230 nan 0.000 0.429 621 Y N 1.202 121.495 120.300 -0.011 0.000 2.656 621 Y HA 0.934 5.483 4.550 -0.002 0.000 0.334 621 Y C -1.083 174.881 175.900 0.106 0.000 1.179 621 Y CA -1.479 56.637 58.100 0.026 0.000 1.050 621 Y CB 1.427 39.897 38.460 0.017 0.000 1.308 621 Y HN 0.691 nan 8.280 nan 0.000 0.456 622 A N 1.018 123.966 122.820 0.212 0.000 2.604 622 A HA 0.681 4.999 4.320 -0.002 0.000 0.295 622 A C -1.863 175.826 177.584 0.175 0.000 1.067 622 A CA -0.639 51.501 52.037 0.170 0.000 0.683 622 A CB 2.054 21.101 19.000 0.079 0.000 1.281 622 A HN 0.907 nan 8.150 nan 0.000 0.407 623 E N 0.714 121.015 120.200 0.170 0.000 2.288 623 E HA 0.406 4.755 4.350 -0.002 0.000 0.268 623 E C -0.745 175.913 176.600 0.096 0.000 0.885 623 E CA -0.647 55.829 56.400 0.126 0.000 0.767 623 E CB 1.259 31.038 29.700 0.132 0.000 1.220 623 E HN 0.567 nan 8.360 nan 0.000 0.427 624 E N 1.760 122.000 120.200 0.067 0.000 2.606 624 E HA 0.028 4.377 4.350 -0.002 0.000 0.248 624 E C 0.579 177.214 176.600 0.058 0.000 1.005 624 E CA 1.543 57.974 56.400 0.051 0.000 0.946 624 E CB 0.673 30.392 29.700 0.032 0.000 0.928 624 E HN 0.874 nan 8.360 nan 0.000 0.494 625 G N 3.436 112.270 108.800 0.056 0.000 2.199 625 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.254 625 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.254 625 G C 1.092 176.037 174.900 0.074 0.000 0.982 625 G CA 0.564 45.697 45.100 0.055 0.000 0.632 625 G HN 0.494 nan 8.290 nan 0.000 0.529 626 S N 0.345 116.108 115.700 0.104 0.000 2.517 626 S HA 0.489 4.957 4.470 -0.002 0.000 0.214 626 S C 1.417 176.127 174.600 0.182 0.000 0.991 626 S CA 1.247 59.543 58.200 0.161 0.000 0.906 626 S CB 0.411 63.732 63.200 0.201 0.000 0.789 626 S HN 2.296 nan 8.310 nan 0.000 0.513 627 G N 1.251 110.112 108.800 0.103 0.000 2.781 627 G HA2 0.179 4.137 3.960 -0.002 0.000 0.683 627 G HA3 0.179 4.137 3.960 -0.002 0.000 0.683 627 G C -0.356 174.551 174.900 0.012 0.000 1.390 627 G CA -0.750 44.355 45.100 0.008 0.000 0.850 627 G HN 0.721 nan 8.290 nan 0.000 0.557 628 A N -0.283 122.460 122.820 -0.129 0.000 2.279 628 A HA 0.963 5.282 4.320 -0.002 0.000 0.303 628 A C -0.455 176.896 177.584 -0.387 0.000 1.108 628 A CA -0.059 51.899 52.037 -0.133 0.000 0.830 628 A CB 0.771 19.709 19.000 -0.102 0.000 1.106 628 A HN 1.401 nan 8.150 nan 0.000 0.493 629 F N -0.926 118.777 119.950 -0.412 0.000 2.675 629 F HA 0.709 5.235 4.527 -0.002 0.000 0.324 629 F C -0.867 174.724 175.800 -0.349 0.000 1.106 629 F CA -0.568 57.164 58.000 -0.447 0.000 0.970 629 F CB 2.076 40.603 39.000 -0.788 0.000 1.385 629 F HN 0.444 nan 8.300 nan 0.000 0.489 630 F N 2.450 122.383 119.950 -0.028 0.000 2.831 630 F HA 0.364 4.890 4.527 -0.002 0.000 0.346 630 F C -0.203 175.689 175.800 0.154 0.000 1.224 630 F CA -1.498 56.529 58.000 0.044 0.000 1.048 630 F CB 0.514 39.525 39.000 0.018 0.000 1.339 630 F HN 0.509 nan 8.300 nan 0.000 0.514 631 N N 3.861 122.966 118.700 0.674 0.000 2.716 631 N HA -0.201 4.537 4.740 -0.002 0.000 0.250 631 N C 1.175 176.895 175.510 0.349 0.000 1.033 631 N CA 1.747 55.078 53.050 0.469 0.000 0.727 631 N CB -1.092 37.618 38.487 0.371 0.000 0.950 631 N HN 1.373 nan 8.380 nan 0.000 0.541 632 G N -1.081 107.982 108.800 0.438 0.000 2.268 632 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.240 632 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.240 632 G C -0.131 175.044 174.900 0.459 0.000 1.010 632 G CA 0.626 45.936 45.100 0.351 0.000 0.618 632 G HN 0.813 nan 8.290 nan 0.000 0.516 633 E N 1.095 121.507 120.200 0.355 0.000 2.248 633 E HA 0.732 5.080 4.350 -0.002 0.000 0.272 633 E C 0.149 176.803 176.600 0.091 0.000 1.008 633 E CA -1.230 55.298 56.400 0.213 0.000 0.856 633 E CB 1.279 31.021 29.700 0.070 0.000 1.120 633 E HN 0.110 nan 8.360 nan 0.000 0.397 634 R N 1.670 122.073 120.500 -0.161 0.000 2.694 634 R HA 0.345 4.683 4.340 -0.002 0.000 0.268 634 R C 0.221 176.398 176.300 -0.205 0.000 1.061 634 R CA -0.167 55.669 56.100 -0.439 0.000 1.133 634 R CB -0.155 29.905 30.300 -0.400 0.000 1.020 634 R HN 0.706 nan 8.270 nan 0.000 0.475 635 I N -1.528 118.916 120.570 -0.210 0.000 2.656 635 I HA 0.601 4.769 4.170 -0.002 0.000 0.292 635 I C -0.462 175.602 176.117 -0.087 0.000 1.144 635 I CA -1.232 60.021 61.300 -0.078 0.000 1.038 635 I CB 2.513 40.529 38.000 0.027 0.000 1.244 635 I HN 0.211 nan 8.210 nan 0.000 0.420 636 R N 2.756 123.227 120.500 -0.049 0.000 2.939 636 R HA 0.744 5.082 4.340 -0.002 0.000 0.254 636 R C -0.956 175.340 176.300 -0.007 0.000 1.123 636 R CA -0.747 55.331 56.100 -0.036 0.000 1.020 636 R CB 2.079 32.357 30.300 -0.036 0.000 1.206 636 R HN 0.581 nan 8.270 nan 0.000 0.491 637 V N 0.694 120.611 119.914 0.006 0.000 3.170 637 V HA 0.357 4.476 4.120 -0.002 0.000 0.309 637 V C -0.025 176.082 176.094 0.023 0.000 1.071 637 V CA -0.052 62.263 62.300 0.025 0.000 1.063 637 V CB 1.721 33.568 31.823 0.039 0.000 1.123 637 V HN 1.000 nan 8.190 nan 0.000 0.464 638 S N 2.663 118.383 115.700 0.033 0.000 2.589 638 S HA 0.208 4.677 4.470 -0.002 0.000 0.265 638 S C 0.439 175.058 174.600 0.032 0.000 1.342 638 S CA 0.166 58.383 58.200 0.028 0.000 1.005 638 S CB 0.634 63.855 63.200 0.034 0.000 0.909 638 S HN 0.792 nan 8.310 nan 0.000 0.555 639 E N -0.095 120.120 120.200 0.026 0.000 2.498 639 E HA 0.101 4.449 4.350 -0.002 0.000 0.203 639 E C -0.487 176.133 176.600 0.033 0.000 1.013 639 E CA -0.335 56.080 56.400 0.026 0.000 0.927 639 E CB -0.011 29.698 29.700 0.015 0.000 1.012 639 E HN 0.557 nan 8.360 nan 0.000 0.482 640 N N 1.803 120.527 118.700 0.040 0.000 2.423 640 N HA 0.002 4.740 4.740 -0.002 0.000 0.275 640 N C 0.245 175.791 175.510 0.060 0.000 1.283 640 N CA 0.166 53.244 53.050 0.047 0.000 0.932 640 N CB 1.198 39.718 38.487 0.055 0.000 1.185 640 N HN 0.144 nan 8.380 nan 0.000 0.483 641 A N 1.371 124.220 122.820 0.048 0.000 2.307 641 A HA 0.087 4.406 4.320 -0.002 0.000 0.218 641 A C 0.648 178.260 177.584 0.046 0.000 1.228 641 A CA -0.125 51.941 52.037 0.048 0.000 0.857 641 A CB 0.037 19.058 19.000 0.035 0.000 0.897 641 A HN 0.536 nan 8.150 nan 0.000 0.495 642 S N -1.413 114.317 115.700 0.050 0.000 2.538 642 S HA 0.572 5.041 4.470 -0.002 0.000 0.288 642 S C 0.465 175.103 174.600 0.063 0.000 1.108 642 S CA -0.616 57.610 58.200 0.043 0.000 0.971 642 S CB 1.135 64.353 63.200 0.029 0.000 1.041 642 S HN 0.114 nan 8.310 nan 0.000 0.483 643 L N 1.546 122.803 121.223 0.058 0.000 2.263 643 L HA -0.144 4.194 4.340 -0.002 0.000 0.216 643 L C 2.481 179.400 176.870 0.082 0.000 1.111 643 L CA 1.722 56.614 54.840 0.086 0.000 0.773 643 L CB -0.510 41.572 42.059 0.039 0.000 0.906 643 L HN 0.896 nan 8.230 nan 0.000 0.439 644 E N -0.463 119.767 120.200 0.050 0.000 2.502 644 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 644 E C 0.829 177.454 176.600 0.041 0.000 1.062 644 E CA 0.400 56.823 56.400 0.039 0.000 0.867 644 E CB 0.036 29.749 29.700 0.022 0.000 0.888 644 E HN 0.546 nan 8.360 nan 0.000 0.510 645 E N 0.142 120.373 120.200 0.053 0.000 2.693 645 E HA 0.197 4.546 4.350 -0.002 0.000 0.214 645 E C -0.713 175.923 176.600 0.061 0.000 0.990 645 E CA -0.399 56.029 56.400 0.046 0.000 1.047 645 E CB 0.806 30.528 29.700 0.038 0.000 1.039 645 E HN 0.153 nan 8.360 nan 0.000 0.475 646 C N 0.226 119.581 119.300 0.091 0.000 2.595 646 C HA 0.646 5.105 4.460 -0.002 0.000 0.338 646 C C -0.028 175.003 174.990 0.069 0.000 1.219 646 C CA -0.683 58.405 59.018 0.116 0.000 1.811 646 C CB 1.735 29.633 27.740 0.263 0.000 2.313 646 C HN 0.002 nan 8.230 nan 0.000 0.499 647 V N 1.633 121.536 119.914 -0.019 0.000 2.577 647 V HA 0.768 4.886 4.120 -0.002 0.000 0.303 647 V C 0.452 176.334 176.094 -0.354 0.000 1.042 647 V CA 0.143 62.385 62.300 -0.097 0.000 0.872 647 V CB 1.591 33.370 31.823 -0.073 0.000 0.998 647 V HN 1.140 nan 8.190 nan 0.000 0.423 648 G N 3.011 111.526 108.800 -0.474 0.000 2.820 648 G HA2 0.901 4.860 3.960 -0.002 0.000 0.291 648 G HA3 0.901 4.860 3.960 -0.002 0.000 0.291 648 G C -0.595 174.156 174.900 -0.249 0.000 1.323 648 G CA -0.142 44.329 45.100 -1.048 0.000 1.055 648 G HN 1.017 nan 8.290 nan 0.000 0.520 649 S N -2.219 113.464 115.700 -0.028 0.000 2.615 649 S HA 0.836 5.304 4.470 -0.002 0.000 0.269 649 S C -0.825 174.004 174.600 0.381 0.000 1.161 649 S CA -0.330 58.020 58.200 0.251 0.000 0.817 649 S CB 1.872 65.219 63.200 0.246 0.000 1.131 649 S HN 1.410 nan 8.310 nan 0.000 0.467 650 T N -0.851 113.920 114.554 0.362 0.000 2.770 650 T HA 0.607 4.956 4.350 -0.002 0.000 0.323 650 T C -0.212 174.595 174.700 0.178 0.000 1.683 650 T CA -0.051 62.142 62.100 0.154 0.000 1.024 650 T CB 0.789 69.595 68.868 -0.104 0.000 1.557 650 T HN 1.533 nan 8.240 nan 0.000 0.494 651 G N 0.799 109.578 108.800 -0.035 0.000 2.502 651 G HA2 0.515 4.473 3.960 -0.002 0.000 0.305 651 G HA3 0.515 4.473 3.960 -0.002 0.000 0.305 651 G C -0.302 174.020 174.900 -0.963 0.000 1.190 651 G CA -0.492 44.337 45.100 -0.452 0.000 0.933 651 G HN 0.769 nan 8.290 nan 0.000 0.503 652 S N 0.596 115.915 115.700 -0.636 0.000 2.503 652 S HA 0.280 4.748 4.470 -0.002 0.000 0.317 652 S C -1.056 173.292 174.600 -0.419 0.000 1.162 652 S CA 0.085 58.056 58.200 -0.382 0.000 1.124 652 S CB -0.478 62.637 63.200 -0.143 0.000 1.207 652 S HN 0.357 nan 8.310 nan 0.000 0.538 653 Y N 0.513 120.917 120.300 0.174 0.000 2.468 653 Y HA 0.369 4.918 4.550 -0.002 0.000 0.342 653 Y C 1.301 177.376 175.900 0.291 0.000 1.021 653 Y CA -1.576 56.670 58.100 0.243 0.000 1.079 653 Y CB 0.171 38.837 38.460 0.343 0.000 1.226 653 Y HN 0.232 nan 8.280 nan 0.000 0.460 654 V N 1.559 121.751 119.914 0.464 0.000 2.282 654 V HA -0.444 3.675 4.120 -0.002 0.000 0.253 654 V C 0.816 177.101 176.094 0.320 0.000 1.048 654 V CA 3.274 65.791 62.300 0.361 0.000 1.095 654 V CB -0.141 31.911 31.823 0.382 0.000 0.742 654 V HN 1.027 nan 8.190 nan 0.000 0.483 655 D N -2.659 117.955 120.400 0.357 0.000 2.473 655 D HA 0.116 4.754 4.640 -0.002 0.000 0.230 655 D C 1.412 177.840 176.300 0.214 0.000 1.097 655 D CA 0.489 54.628 54.000 0.232 0.000 0.861 655 D CB 0.057 40.959 40.800 0.170 0.000 1.114 655 D HN 0.471 nan 8.370 nan 0.000 0.500 656 F N 1.665 121.657 119.950 0.069 0.000 2.154 656 F HA -0.239 4.286 4.527 -0.002 0.000 0.301 656 F C 1.897 177.774 175.800 0.128 0.000 1.087 656 F CA 1.386 59.355 58.000 -0.053 0.000 1.274 656 F CB -0.396 38.447 39.000 -0.263 0.000 1.009 656 F HN -0.126 nan 8.300 nan 0.000 0.485 657 T N -0.552 114.308 114.554 0.511 0.000 2.571 657 T HA -0.081 4.267 4.350 -0.002 0.000 0.255 657 T C 2.145 177.019 174.700 0.291 0.000 1.100 657 T CA 1.536 63.874 62.100 0.397 0.000 1.199 657 T CB -1.339 67.677 68.868 0.248 0.000 0.870 657 T HN 0.353 nan 8.240 nan 0.000 0.399 658 G N 0.810 109.730 108.800 0.199 0.000 2.499 658 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.221 658 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.221 658 G C 1.474 176.437 174.900 0.105 0.000 1.109 658 G CA 1.112 46.296 45.100 0.140 0.000 0.749 658 G HN 0.449 nan 8.290 nan 0.000 0.568 659 K N -1.008 119.451 120.400 0.098 0.000 2.379 659 K HA 0.245 4.564 4.320 -0.002 0.000 0.194 659 K C 1.651 178.240 176.600 -0.019 0.000 1.031 659 K CA -0.211 56.082 56.287 0.010 0.000 1.037 659 K CB -0.071 32.406 32.500 -0.039 0.000 0.824 659 K HN 0.300 nan 8.250 nan 0.000 0.516 660 F N 0.498 120.400 119.950 -0.080 0.000 2.387 660 F HA 0.120 4.646 4.527 -0.002 0.000 0.294 660 F C 1.361 177.171 175.800 0.017 0.000 1.093 660 F CA 0.641 58.592 58.000 -0.082 0.000 1.420 660 F CB 0.226 39.267 39.000 0.068 0.000 1.086 660 F HN -0.105 nan 8.300 nan 0.000 0.531 661 I N 0.352 120.997 120.570 0.125 0.000 2.163 661 I HA -0.255 3.913 4.170 -0.002 0.000 0.240 661 I C 2.496 178.585 176.117 -0.046 0.000 1.081 661 I CA 1.734 63.070 61.300 0.060 0.000 1.353 661 I CB -0.641 37.430 38.000 0.119 0.000 1.054 661 I HN 0.189 nan 8.210 nan 0.000 0.407 662 E N 1.145 121.325 120.200 -0.033 0.000 2.058 662 E HA -0.293 4.055 4.350 -0.002 0.000 0.194 662 E C 2.166 178.702 176.600 -0.107 0.000 0.997 662 E CA 1.412 57.781 56.400 -0.052 0.000 0.801 662 E CB 0.022 29.701 29.700 -0.035 0.000 0.746 662 E HN 0.109 nan 8.360 nan 0.000 0.450 663 R N -0.497 119.903 120.500 -0.167 0.000 2.357 663 R HA 0.059 4.398 4.340 -0.002 0.000 0.202 663 R C 1.374 177.498 176.300 -0.292 0.000 1.047 663 R CA 0.826 56.791 56.100 -0.225 0.000 1.034 663 R CB -0.027 30.111 30.300 -0.269 0.000 0.875 663 R HN 0.286 nan 8.270 nan 0.000 0.473 664 M N -1.103 118.314 119.600 -0.305 0.000 2.346 664 M HA 0.075 4.553 4.480 -0.002 0.000 0.417 664 M C 0.538 176.763 176.300 -0.125 0.000 1.015 664 M CA -0.066 55.065 55.300 -0.280 0.000 0.968 664 M CB 0.655 32.934 32.600 -0.535 0.000 1.859 664 M HN 0.098 nan 8.290 nan 0.000 0.623 665 E N 0.632 120.780 120.200 -0.087 0.000 2.031 665 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 665 E C 1.133 177.722 176.600 -0.018 0.000 0.994 665 E CA 1.213 57.596 56.400 -0.028 0.000 0.800 665 E CB -0.373 29.317 29.700 -0.018 0.000 0.752 665 E HN 0.445 nan 8.360 nan 0.000 0.447 666 K N 0.033 120.415 120.400 -0.031 0.000 2.486 666 K HA 0.024 4.343 4.320 -0.002 0.000 0.194 666 K C 2.078 178.667 176.600 -0.020 0.000 1.033 666 K CA 0.257 56.531 56.287 -0.022 0.000 1.004 666 K CB 0.127 32.611 32.500 -0.027 0.000 0.798 666 K HN -0.081 nan 8.250 nan 0.000 0.495 667 R N 1.025 121.507 120.500 -0.029 0.000 2.055 667 R HA -0.018 4.320 4.340 -0.002 0.000 0.226 667 R C 0.903 177.219 176.300 0.026 0.000 1.135 667 R CA 1.304 57.392 56.100 -0.021 0.000 0.959 667 R CB -0.253 30.011 30.300 -0.060 0.000 0.854 667 R HN 0.193 nan 8.270 nan 0.000 0.431 668 T N -2.907 111.681 114.554 0.057 0.000 2.949 668 T HA 0.405 4.754 4.350 -0.002 0.000 0.287 668 T C 0.845 175.583 174.700 0.063 0.000 1.034 668 T CA -0.844 61.316 62.100 0.101 0.000 1.018 668 T CB 1.858 70.851 68.868 0.207 0.000 1.135 668 T HN 0.040 nan 8.240 nan 0.000 0.532 669 R N -0.018 120.516 120.500 0.057 0.000 2.080 669 R HA 0.079 4.418 4.340 -0.002 0.000 0.236 669 R C 0.695 177.013 176.300 0.031 0.000 1.137 669 R CA 1.200 57.321 56.100 0.034 0.000 0.943 669 R CB 0.039 30.354 30.300 0.025 0.000 0.846 669 R HN 0.447 nan 8.270 nan 0.000 0.431 670 R N -0.585 119.935 120.500 0.033 0.000 2.710 670 R HA 0.354 4.692 4.340 -0.002 0.000 0.270 670 R C -1.329 174.996 176.300 0.042 0.000 1.021 670 R CA -0.753 55.367 56.100 0.033 0.000 0.889 670 R CB 1.823 32.133 30.300 0.017 0.000 1.243 670 R HN -0.035 nan 8.270 nan 0.000 0.464 671 I N 2.900 123.513 120.570 0.071 0.000 2.410 671 I HA 0.402 4.571 4.170 -0.002 0.000 0.286 671 I C 0.100 176.280 176.117 0.104 0.000 1.009 671 I CA -0.646 60.726 61.300 0.120 0.000 1.111 671 I CB 1.504 39.633 38.000 0.216 0.000 1.262 671 I HN 0.297 nan 8.210 nan 0.000 0.443 672 R N 6.589 127.139 120.500 0.083 0.000 2.540 672 R HA 0.681 5.019 4.340 -0.002 0.000 0.287 672 R C -0.609 175.757 176.300 0.110 0.000 0.980 672 R CA -0.797 55.349 56.100 0.077 0.000 0.966 672 R CB 2.296 32.622 30.300 0.042 0.000 1.106 672 R HN 0.493 nan 8.270 nan 0.000 0.480 673 I N 3.774 124.398 120.570 0.090 0.000 2.537 673 I HA 0.122 4.290 4.170 -0.002 0.000 0.276 673 I C 1.138 177.292 176.117 0.060 0.000 1.063 673 I CA -0.072 61.280 61.300 0.087 0.000 1.144 673 I CB 1.092 39.137 38.000 0.074 0.000 1.252 673 I HN 0.428 nan 8.210 nan 0.000 0.480 674 L N 3.646 124.898 121.223 0.049 0.000 2.202 674 L HA 0.253 4.591 4.340 -0.002 0.000 0.205 674 L C 1.800 178.686 176.870 0.026 0.000 1.083 674 L CA 1.168 56.027 54.840 0.032 0.000 0.790 674 L CB -0.175 41.893 42.059 0.015 0.000 0.942 674 L HN 0.880 nan 8.230 nan 0.000 0.452 675 G N -0.866 107.943 108.800 0.015 0.000 2.391 675 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.204 675 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.204 675 G C 0.441 175.353 174.900 0.020 0.000 1.012 675 G CA 0.111 45.231 45.100 0.033 0.000 0.651 675 G HN 0.213 nan 8.290 nan 0.000 0.494 676 S N 0.808 116.476 115.700 -0.053 0.000 2.498 676 S HA 0.718 5.186 4.470 -0.002 0.000 0.324 676 S C 1.406 175.885 174.600 -0.201 0.000 1.071 676 S CA 0.655 58.803 58.200 -0.087 0.000 1.113 676 S CB 1.109 64.237 63.200 -0.121 0.000 0.976 676 S HN 1.495 nan 8.310 nan 0.000 0.462 677 A N 5.235 128.007 122.820 -0.080 0.000 1.883 677 A HA 0.039 4.357 4.320 -0.002 0.000 0.217 677 A C 2.322 179.737 177.584 -0.282 0.000 1.186 677 A CA 1.989 53.987 52.037 -0.064 0.000 0.624 677 A CB -1.253 17.837 19.000 0.151 0.000 0.822 677 A HN 1.145 nan 8.150 nan 0.000 0.444 678 A N -0.857 121.832 122.820 -0.219 0.000 1.902 678 A HA -0.017 4.301 4.320 -0.002 0.000 0.217 678 A C 2.149 179.484 177.584 -0.415 0.000 1.181 678 A CA 1.769 53.645 52.037 -0.268 0.000 0.623 678 A CB -0.581 18.322 19.000 -0.161 0.000 0.818 678 A HN 0.594 nan 8.150 nan 0.000 0.443 679 L N 0.347 121.287 121.223 -0.473 0.000 2.027 679 L HA -0.125 4.214 4.340 -0.002 0.000 0.206 679 L C 2.061 178.384 176.870 -0.912 0.000 1.074 679 L CA 2.010 56.428 54.840 -0.704 0.000 0.745 679 L CB -0.837 40.819 42.059 -0.672 0.000 0.898 679 L HN 0.377 nan 8.230 nan 0.000 0.433 680 N N -0.248 117.946 118.700 -0.844 0.000 2.094 680 N HA -0.203 4.535 4.740 -0.002 0.000 0.191 680 N C 1.708 176.710 175.510 -0.847 0.000 1.023 680 N CA 1.663 54.145 53.050 -0.947 0.000 0.857 680 N CB -0.074 37.435 38.487 -1.631 0.000 1.013 680 N HN 0.521 nan 8.380 nan 0.000 0.426 681 A N 0.723 123.011 122.820 -0.885 0.000 1.898 681 A HA 0.083 4.402 4.320 -0.002 0.000 0.216 681 A C 2.351 179.653 177.584 -0.470 0.000 1.181 681 A CA 1.676 53.253 52.037 -0.766 0.000 0.620 681 A CB -0.704 17.615 19.000 -1.134 0.000 0.819 681 A HN 0.344 nan 8.150 nan 0.000 0.442 682 A N -1.436 121.120 122.820 -0.440 0.000 1.972 682 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 682 A C 2.028 179.533 177.584 -0.132 0.000 1.169 682 A CA 1.473 53.332 52.037 -0.298 0.000 0.635 682 A CB -0.721 18.057 19.000 -0.371 0.000 0.810 682 A HN 0.542 nan 8.150 nan 0.000 0.446 683 Y N -0.531 119.618 120.300 -0.251 0.000 2.293 683 Y HA -0.121 4.428 4.550 -0.002 0.000 0.291 683 Y C 2.756 178.595 175.900 -0.103 0.000 1.137 683 Y CA 0.759 58.759 58.100 -0.167 0.000 1.202 683 Y CB -0.910 37.440 38.460 -0.184 0.000 0.990 683 Y HN 0.262 nan 8.280 nan 0.000 0.537 684 V N -0.760 119.190 119.914 0.061 0.000 2.548 684 V HA -0.019 4.100 4.120 -0.002 0.000 0.249 684 V C 2.138 178.268 176.094 0.060 0.000 1.055 684 V CA 2.051 64.396 62.300 0.074 0.000 1.065 684 V CB -0.868 31.035 31.823 0.134 0.000 0.681 684 V HN 0.305 nan 8.190 nan 0.000 0.462 685 G N -0.368 108.450 108.800 0.031 0.000 2.443 685 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.219 685 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.219 685 G C 1.605 176.521 174.900 0.027 0.000 1.131 685 G CA 0.812 45.925 45.100 0.021 0.000 0.775 685 G HN 0.877 nan 8.290 nan 0.000 0.547 686 A N -0.425 122.430 122.820 0.058 0.000 2.169 686 A HA 0.454 4.772 4.320 -0.002 0.000 0.212 686 A C 2.115 179.733 177.584 0.056 0.000 1.153 686 A CA 1.365 53.463 52.037 0.103 0.000 0.756 686 A CB -0.363 18.765 19.000 0.213 0.000 0.813 686 A HN 1.534 nan 8.150 nan 0.000 0.471 687 G N -0.724 108.097 108.800 0.035 0.000 2.159 687 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.256 687 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.256 687 G C 0.983 175.869 174.900 -0.023 0.000 0.977 687 G CA 0.609 45.716 45.100 0.012 0.000 0.652 687 G HN 0.542 nan 8.290 nan 0.000 0.531 688 R N -0.974 119.493 120.500 -0.056 0.000 2.193 688 R HA 0.346 4.685 4.340 -0.002 0.000 0.213 688 R C 0.601 176.826 176.300 -0.125 0.000 1.055 688 R CA 1.114 57.120 56.100 -0.158 0.000 0.995 688 R CB 0.405 30.462 30.300 -0.405 0.000 0.893 688 R HN 0.354 nan 8.270 nan 0.000 0.459 689 V N 0.494 120.376 119.914 -0.054 0.000 2.925 689 V HA 0.072 4.191 4.120 -0.002 0.000 0.311 689 V C -0.305 175.788 176.094 -0.001 0.000 1.104 689 V CA -0.680 61.590 62.300 -0.049 0.000 0.954 689 V CB 2.468 34.273 31.823 -0.028 0.000 1.022 689 V HN 0.041 nan 8.190 nan 0.000 0.427 690 D N 2.422 122.808 120.400 -0.024 0.000 2.305 690 D HA 0.135 4.773 4.640 -0.002 0.000 0.206 690 D C -0.094 176.381 176.300 0.291 0.000 0.974 690 D CA 1.320 55.393 54.000 0.120 0.000 0.871 690 D CB 0.598 41.509 40.800 0.184 0.000 0.947 690 D HN 0.478 nan 8.370 nan 0.000 0.516 691 F N -1.242 118.817 119.950 0.182 0.000 2.708 691 F HA 0.524 5.049 4.527 -0.002 0.000 0.309 691 F C -2.008 174.009 175.800 0.362 0.000 1.120 691 F CA -1.701 56.445 58.000 0.243 0.000 0.978 691 F CB 0.945 40.071 39.000 0.210 0.000 1.283 691 F HN -0.274 nan 8.300 nan 0.000 0.439 692 F N 3.110 123.311 119.950 0.419 0.000 2.557 692 F HA 0.801 5.326 4.527 -0.003 0.000 0.316 692 F C -2.026 174.048 175.800 0.458 0.000 1.141 692 F CA -1.328 56.867 58.000 0.325 0.000 0.922 692 F CB 2.016 41.116 39.000 0.167 0.000 1.194 692 F HN 0.533 nan 8.300 nan 0.000 0.443 693 V N 4.666 124.389 119.914 -0.319 0.000 2.448 693 V HA 0.552 4.671 4.120 -0.002 0.000 0.295 693 V C -0.404 175.353 176.094 -0.561 0.000 1.025 693 V CA -0.576 61.548 62.300 -0.295 0.000 0.859 693 V CB 1.672 33.376 31.823 -0.199 0.000 0.988 693 V HN 0.842 nan 8.190 nan 0.000 0.431 694 T N 5.021 119.382 114.554 -0.321 0.000 2.809 694 T HA 0.473 4.821 4.350 -0.002 0.000 0.284 694 T C -1.565 172.956 174.700 -0.298 0.000 0.992 694 T CA -0.297 61.657 62.100 -0.244 0.000 0.957 694 T CB 0.461 69.291 68.868 -0.062 0.000 0.942 694 T HN 0.614 nan 8.240 nan 0.000 0.439 695 W N 5.983 126.589 121.300 -1.156 0.000 2.429 695 W HA 0.619 5.277 4.660 -0.002 0.000 0.314 695 W C 0.036 176.063 176.519 -0.821 0.000 1.062 695 W CA -1.207 55.533 57.345 -1.007 0.000 1.211 695 W CB 0.338 29.085 29.460 -1.188 0.000 1.305 695 W HN 0.877 nan 8.180 nan 0.000 0.476 696 R N 3.973 124.054 120.500 -0.699 0.000 2.855 696 R HA -0.234 4.105 4.340 -0.002 0.000 0.288 696 R C -1.083 175.018 176.300 -0.331 0.000 0.942 696 R CA 0.402 56.153 56.100 -0.583 0.000 0.705 696 R CB -2.018 27.855 30.300 -0.712 0.000 1.791 696 R HN 0.407 nan 8.270 nan 0.000 0.478 697 I N 1.092 121.531 120.570 -0.219 0.000 2.828 697 I HA 0.351 4.520 4.170 -0.002 0.000 0.302 697 I C -0.207 175.777 176.117 -0.220 0.000 1.101 697 I CA -1.109 60.091 61.300 -0.167 0.000 1.031 697 I CB 2.152 40.088 38.000 -0.107 0.000 1.231 697 I HN 0.305 nan 8.210 nan 0.000 0.427 698 N N 6.574 125.022 118.700 -0.419 0.000 2.434 698 N HA 0.456 5.195 4.740 -0.002 0.000 0.266 698 N C -2.061 173.050 175.510 -0.665 0.000 1.223 698 N CA -1.000 51.623 53.050 -0.713 0.000 0.972 698 N CB 0.297 37.857 38.487 -1.546 0.000 1.207 698 N HN 0.408 nan 8.380 nan 0.000 0.525 699 P HA -0.138 nan 4.420 nan 0.000 0.216 699 P C 0.686 177.848 177.300 -0.229 0.000 1.153 699 P CA 1.536 64.447 63.100 -0.314 0.000 0.848 699 P CB -0.096 31.512 31.700 -0.154 0.000 0.787 700 W N 0.908 122.193 121.300 -0.026 0.000 2.611 700 W HA 0.029 4.688 4.660 -0.002 0.000 0.251 700 W C 0.958 177.444 176.519 -0.056 0.000 1.265 700 W CA 0.579 57.902 57.345 -0.036 0.000 1.295 700 W CB -1.636 27.820 29.460 -0.007 0.000 1.129 700 W HN -0.121 nan 8.180 nan 0.000 0.630 701 D N 0.670 120.958 120.400 -0.188 0.000 2.333 701 D HA 0.006 4.645 4.640 -0.002 0.000 0.208 701 D C 1.488 177.698 176.300 -0.149 0.000 0.984 701 D CA 0.961 54.896 54.000 -0.107 0.000 0.873 701 D CB 0.290 40.989 40.800 -0.167 0.000 0.935 701 D HN 0.330 nan 8.370 nan 0.000 0.521 702 I N 0.068 120.493 120.570 -0.241 0.000 4.730 702 I HA 0.116 4.285 4.170 -0.002 0.000 0.332 702 I C 2.063 178.083 176.117 -0.162 0.000 1.299 702 I CA 0.056 61.202 61.300 -0.257 0.000 1.294 702 I CB 0.206 37.834 38.000 -0.621 0.000 1.317 702 I HN -0.214 nan 8.210 nan 0.000 0.457 703 A N 1.228 123.956 122.820 -0.152 0.000 1.909 703 A HA -0.317 4.002 4.320 -0.002 0.000 0.221 703 A C 2.460 180.009 177.584 -0.058 0.000 1.223 703 A CA 2.879 54.851 52.037 -0.109 0.000 0.658 703 A CB -1.070 17.876 19.000 -0.089 0.000 0.831 703 A HN 0.407 nan 8.150 nan 0.000 0.462 704 A N -1.190 121.602 122.820 -0.047 0.000 1.897 704 A HA 0.251 4.570 4.320 -0.002 0.000 0.215 704 A C 2.501 180.056 177.584 -0.048 0.000 1.181 704 A CA 1.763 53.781 52.037 -0.032 0.000 0.620 704 A CB -1.456 17.528 19.000 -0.026 0.000 0.821 704 A HN 0.896 nan 8.150 nan 0.000 0.443 705 G N 0.247 108.983 108.800 -0.106 0.000 2.476 705 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.218 705 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.218 705 G C 1.542 176.441 174.900 -0.002 0.000 1.164 705 G CA 1.305 46.295 45.100 -0.185 0.000 0.768 705 G HN 0.494 nan 8.290 nan 0.000 0.560 706 L N 0.525 121.848 121.223 0.167 0.000 1.963 706 L HA -0.122 4.217 4.340 -0.002 0.000 0.220 706 L C 2.632 179.601 176.870 0.166 0.000 1.076 706 L CA 2.182 57.200 54.840 0.297 0.000 0.772 706 L CB -0.307 41.858 42.059 0.177 0.000 0.892 706 L HN 0.290 nan 8.230 nan 0.000 0.435 707 I N -1.194 119.424 120.570 0.080 0.000 2.614 707 I HA -0.253 3.915 4.170 -0.002 0.000 0.258 707 I C 2.152 178.301 176.117 0.053 0.000 1.189 707 I CA 1.051 62.385 61.300 0.057 0.000 1.462 707 I CB 0.040 38.057 38.000 0.030 0.000 1.092 707 I HN 0.369 nan 8.210 nan 0.000 0.442 708 I N -0.397 120.195 120.570 0.037 0.000 2.233 708 I HA -0.219 3.950 4.170 -0.002 0.000 0.243 708 I C 2.371 178.501 176.117 0.023 0.000 1.093 708 I CA 0.910 62.216 61.300 0.009 0.000 1.380 708 I CB -0.186 37.788 38.000 -0.043 0.000 1.067 708 I HN 0.030 nan 8.210 nan 0.000 0.413 709 V N 0.986 120.939 119.914 0.065 0.000 2.307 709 V HA -0.273 3.845 4.120 -0.002 0.000 0.245 709 V C 2.367 178.518 176.094 0.095 0.000 1.045 709 V CA 1.813 64.176 62.300 0.105 0.000 1.024 709 V CB -0.683 31.288 31.823 0.245 0.000 0.651 709 V HN 0.369 nan 8.190 nan 0.000 0.449 710 K N -0.356 120.107 120.400 0.106 0.000 2.097 710 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 710 K C 2.100 178.730 176.600 0.050 0.000 1.049 710 K CA 1.147 57.481 56.287 0.079 0.000 0.933 710 K CB -0.142 32.406 32.500 0.079 0.000 0.717 710 K HN 0.410 nan 8.250 nan 0.000 0.442 711 E N 0.192 120.417 120.200 0.042 0.000 2.285 711 E HA -0.054 4.295 4.350 -0.002 0.000 0.194 711 E C 1.223 177.822 176.600 -0.001 0.000 0.997 711 E CA 0.450 56.865 56.400 0.024 0.000 0.845 711 E CB 0.250 29.969 29.700 0.032 0.000 0.782 711 E HN 0.236 nan 8.360 nan 0.000 0.491 712 A N 0.153 122.974 122.820 0.002 0.000 2.370 712 A HA 0.377 4.696 4.320 -0.002 0.000 0.238 712 A C 1.341 178.927 177.584 0.002 0.000 1.289 712 A CA 0.582 52.609 52.037 -0.016 0.000 0.885 712 A CB -0.297 18.696 19.000 -0.011 0.000 0.961 712 A HN 0.172 nan 8.150 nan 0.000 0.499 713 G N -1.409 107.400 108.800 0.014 0.000 2.198 713 G HA2 -0.014 3.944 3.960 -0.002 0.000 0.257 713 G HA3 -0.014 3.944 3.960 -0.002 0.000 0.257 713 G C 0.605 175.527 174.900 0.037 0.000 1.042 713 G CA 0.502 45.615 45.100 0.022 0.000 0.791 713 G HN 1.343 nan 8.290 nan 0.000 0.502 714 G N -1.471 107.360 108.800 0.052 0.000 2.938 714 G HA2 0.787 4.745 3.960 -0.002 0.000 0.258 714 G HA3 0.787 4.745 3.960 -0.002 0.000 0.258 714 G C -0.248 174.691 174.900 0.065 0.000 1.356 714 G CA -1.055 44.081 45.100 0.060 0.000 1.052 714 G HN 0.368 nan 8.290 nan 0.000 0.550 715 M N 0.147 119.766 119.600 0.031 0.000 2.393 715 M HA 0.481 4.959 4.480 -0.002 0.000 0.316 715 M C -1.280 175.036 176.300 0.027 0.000 1.087 715 M CA -0.677 54.649 55.300 0.043 0.000 0.937 715 M CB 2.652 35.303 32.600 0.085 0.000 1.668 715 M HN 0.138 nan 8.290 nan 0.000 0.438 716 V N 1.894 121.869 119.914 0.102 0.000 2.482 716 V HA 0.732 4.851 4.120 -0.002 0.000 0.295 716 V C -0.250 175.872 176.094 0.047 0.000 1.026 716 V CA -0.560 61.729 62.300 -0.018 0.000 0.856 716 V CB 1.650 33.460 31.823 -0.022 0.000 1.001 716 V HN 1.003 nan 8.190 nan 0.000 0.424 717 T N -0.014 114.567 114.554 0.046 0.000 2.841 717 T HA 0.655 5.003 4.350 -0.002 0.000 0.296 717 T C -0.657 173.972 174.700 -0.117 0.000 1.166 717 T CA -0.840 61.246 62.100 -0.023 0.000 1.007 717 T CB 2.209 71.058 68.868 -0.031 0.000 1.253 717 T HN 0.555 nan 8.240 nan 0.000 0.511 718 D N 0.280 120.575 120.400 -0.175 0.000 2.376 718 D HA 0.291 4.930 4.640 -0.002 0.000 0.281 718 D C 0.777 177.128 176.300 0.086 0.000 1.215 718 D CA -0.824 53.030 54.000 -0.244 0.000 1.062 718 D CB 0.017 40.651 40.800 -0.277 0.000 1.124 718 D HN 0.551 nan 8.370 nan 0.000 0.550 719 F N -0.920 118.956 119.950 -0.123 0.000 2.698 719 F HA -0.025 4.500 4.527 -0.002 0.000 0.295 719 F C 2.353 178.104 175.800 -0.083 0.000 1.124 719 F CA 0.231 58.189 58.000 -0.071 0.000 1.426 719 F CB 0.228 39.220 39.000 -0.012 0.000 1.120 719 F HN 0.238 nan 8.300 nan 0.000 0.583 720 S N -0.148 115.607 115.700 0.092 0.000 2.555 720 S HA 0.115 4.584 4.470 -0.002 0.000 0.230 720 S C 1.755 176.336 174.600 -0.031 0.000 0.978 720 S CA 0.791 59.001 58.200 0.015 0.000 0.934 720 S CB -0.086 63.105 63.200 -0.015 0.000 0.766 720 S HN 0.529 nan 8.310 nan 0.000 0.533 721 G N 0.309 109.077 108.800 -0.053 0.000 2.176 721 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.253 721 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.253 721 G C -0.007 174.831 174.900 -0.104 0.000 0.979 721 G CA 0.304 45.329 45.100 -0.125 0.000 0.641 721 G HN 0.753 nan 8.290 nan 0.000 0.530 722 K N 1.382 121.736 120.400 -0.077 0.000 2.174 722 K HA 0.516 4.834 4.320 -0.002 0.000 0.275 722 K C 0.638 177.198 176.600 -0.066 0.000 1.015 722 K CA -0.623 55.626 56.287 -0.064 0.000 0.933 722 K CB 0.635 33.100 32.500 -0.059 0.000 1.025 722 K HN 0.283 nan 8.250 nan 0.000 0.463 723 E N 2.022 122.198 120.200 -0.040 0.000 2.820 723 E HA -0.065 4.284 4.350 -0.002 0.000 0.251 723 E C -0.839 175.729 176.600 -0.053 0.000 0.944 723 E CA 0.023 56.409 56.400 -0.023 0.000 0.955 723 E CB 0.318 30.015 29.700 -0.005 0.000 0.904 723 E HN 0.597 nan 8.360 nan 0.000 0.513 724 A N 4.516 127.299 122.820 -0.061 0.000 2.286 724 A HA 0.380 4.698 4.320 -0.002 0.000 0.286 724 A C -0.038 177.539 177.584 -0.012 0.000 1.097 724 A CA -0.405 51.560 52.037 -0.120 0.000 0.821 724 A CB 0.973 19.857 19.000 -0.193 0.000 1.076 724 A HN 0.793 nan 8.150 nan 0.000 0.490 725 N N -1.448 117.252 118.700 0.000 0.000 2.697 725 N HA 0.527 5.265 4.740 -0.002 0.000 0.272 725 N C 0.689 176.276 175.510 0.129 0.000 1.381 725 N CA 0.088 53.175 53.050 0.063 0.000 0.797 725 N CB 1.383 39.894 38.487 0.040 0.000 1.523 725 N HN 0.608 nan 8.380 nan 0.000 0.518 726 A N -0.010 122.770 122.820 -0.067 0.000 2.032 726 A HA 0.002 4.320 4.320 -0.002 0.000 0.221 726 A C -0.011 177.314 177.584 -0.431 0.000 1.165 726 A CA 1.280 53.123 52.037 -0.324 0.000 0.645 726 A CB -0.874 17.738 19.000 -0.647 0.000 0.807 726 A HN 0.437 nan 8.150 nan 0.000 0.453 727 F N 0.158 120.170 119.950 0.104 0.000 2.307 727 F HA 0.571 5.096 4.527 -0.003 0.000 0.369 727 F C 0.230 176.019 175.800 -0.017 0.000 1.076 727 F CA -0.355 57.676 58.000 0.052 0.000 1.149 727 F CB 0.974 39.979 39.000 0.008 0.000 1.410 727 F HN -0.103 nan 8.300 nan 0.000 0.481 728 S N 1.057 116.819 115.700 0.104 0.000 2.588 728 S HA 0.343 4.812 4.470 -0.002 0.000 0.269 728 S C 0.423 174.907 174.600 -0.194 0.000 1.157 728 S CA -0.944 57.102 58.200 -0.257 0.000 0.824 728 S CB 2.536 65.249 63.200 -0.810 0.000 1.126 728 S HN 0.403 nan 8.310 nan 0.000 0.464 729 K N 1.057 121.269 120.400 -0.314 0.000 2.244 729 K HA 0.270 4.589 4.320 -0.002 0.000 0.200 729 K C -0.323 176.114 176.600 -0.271 0.000 1.052 729 K CA 0.966 57.117 56.287 -0.226 0.000 0.980 729 K CB 0.199 32.541 32.500 -0.263 0.000 0.838 729 K HN 0.556 nan 8.250 nan 0.000 0.481 730 N N 0.370 118.737 118.700 -0.554 0.000 2.314 730 N HA 0.262 5.001 4.740 -0.002 0.000 0.294 730 N C -1.175 173.911 175.510 -0.707 0.000 1.029 730 N CA -0.404 52.252 53.050 -0.658 0.000 0.845 730 N CB 1.358 39.020 38.487 -1.373 0.000 1.321 730 N HN -0.117 nan 8.380 nan 0.000 0.481 731 F N 0.607 120.371 119.950 -0.309 0.000 2.598 731 F HA 0.658 5.184 4.527 -0.003 0.000 0.327 731 F C 0.198 175.970 175.800 -0.048 0.000 1.057 731 F CA -0.860 57.002 58.000 -0.230 0.000 0.957 731 F CB 1.740 40.541 39.000 -0.331 0.000 1.278 731 F HN 0.170 nan 8.300 nan 0.000 0.484 732 I N 1.909 122.498 120.570 0.031 0.000 2.586 732 I HA 0.318 4.487 4.170 -0.002 0.000 0.288 732 I C -1.607 174.484 176.117 -0.044 0.000 1.147 732 I CA -0.391 61.009 61.300 0.166 0.000 1.047 732 I CB 1.782 39.997 38.000 0.358 0.000 1.244 732 I HN 0.296 nan 8.210 nan 0.000 0.429 733 F N 4.049 124.141 119.950 0.237 0.000 2.480 733 F HA 0.766 5.292 4.527 -0.003 0.000 0.329 733 F C 0.514 176.356 175.800 0.071 0.000 1.091 733 F CA -0.490 57.594 58.000 0.140 0.000 0.972 733 F CB 2.151 41.278 39.000 0.213 0.000 1.150 733 F HN 0.494 nan 8.300 nan 0.000 0.467 734 S N -0.002 115.743 115.700 0.076 0.000 2.661 734 S HA 0.287 4.756 4.470 -0.002 0.000 0.268 734 S C -0.415 174.203 174.600 0.030 0.000 1.162 734 S CA -0.921 57.309 58.200 0.050 0.000 0.817 734 S CB 1.081 64.197 63.200 -0.140 0.000 1.141 734 S HN 0.547 nan 8.310 nan 0.000 0.477 735 N N 0.253 118.995 118.700 0.070 0.000 2.449 735 N HA 0.289 5.028 4.740 -0.002 0.000 0.191 735 N C 1.296 176.833 175.510 0.045 0.000 1.161 735 N CA 0.562 53.648 53.050 0.061 0.000 0.863 735 N CB -0.523 38.009 38.487 0.075 0.000 0.980 735 N HN 1.760 nan 8.380 nan 0.000 0.458 736 G N -0.267 108.545 108.800 0.020 0.000 2.179 736 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.257 736 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.257 736 G C 0.350 175.299 174.900 0.082 0.000 1.010 736 G CA 0.766 45.905 45.100 0.065 0.000 0.736 736 G HN 0.435 nan 8.290 nan 0.000 0.513 737 L N -1.429 119.841 121.223 0.077 0.000 2.920 737 L HA 0.548 4.887 4.340 -0.002 0.000 0.257 737 L C 1.563 178.475 176.870 0.071 0.000 1.150 737 L CA 0.196 55.077 54.840 0.068 0.000 0.959 737 L CB 0.692 42.786 42.059 0.058 0.000 1.321 737 L HN 0.277 nan 8.230 nan 0.000 0.555 738 I N -1.884 118.739 120.570 0.088 0.000 4.050 738 I HA 0.028 4.196 4.170 -0.002 0.000 0.328 738 I C 1.493 177.654 176.117 0.073 0.000 1.439 738 I CA 0.052 61.392 61.300 0.066 0.000 1.099 738 I CB 0.286 38.336 38.000 0.083 0.000 1.469 738 I HN 0.164 nan 8.210 nan 0.000 0.572 739 H N 0.643 119.714 119.070 0.002 0.000 2.276 739 H HA -0.179 4.376 4.556 -0.002 0.000 0.301 739 H C 1.427 176.726 175.328 -0.050 0.000 1.073 739 H CA 1.953 57.994 56.048 -0.011 0.000 1.311 739 H CB 0.459 30.234 29.762 0.021 0.000 1.379 739 H HN 0.334 nan 8.280 nan 0.000 0.494 740 D N 0.451 120.887 120.400 0.060 0.000 2.230 740 D HA -0.236 4.403 4.640 -0.002 0.000 0.189 740 D C 2.173 178.436 176.300 -0.061 0.000 1.006 740 D CA 1.846 55.824 54.000 -0.038 0.000 0.853 740 D CB -0.528 40.260 40.800 -0.020 0.000 0.959 740 D HN 0.661 nan 8.370 nan 0.000 0.449 741 E N 0.869 121.036 120.200 -0.055 0.000 2.110 741 E HA -0.119 4.229 4.350 -0.002 0.000 0.193 741 E C 2.443 178.965 176.600 -0.130 0.000 0.988 741 E CA 0.673 57.020 56.400 -0.088 0.000 0.804 741 E CB -0.702 28.949 29.700 -0.082 0.000 0.745 741 E HN 0.220 nan 8.360 nan 0.000 0.458 742 V N 1.828 121.653 119.914 -0.148 0.000 2.307 742 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 742 V C 2.726 178.747 176.094 -0.122 0.000 1.045 742 V CA 1.469 63.648 62.300 -0.201 0.000 1.024 742 V CB -0.390 31.266 31.823 -0.278 0.000 0.651 742 V HN 0.092 nan 8.190 nan 0.000 0.449 743 V N 0.205 120.060 119.914 -0.100 0.000 2.287 743 V HA -0.354 3.764 4.120 -0.002 0.000 0.248 743 V C 2.396 178.396 176.094 -0.158 0.000 1.053 743 V CA 2.541 64.754 62.300 -0.145 0.000 1.027 743 V CB -0.803 30.916 31.823 -0.172 0.000 0.646 743 V HN 0.588 nan 8.190 nan 0.000 0.447 744 K N 0.221 120.543 120.400 -0.131 0.000 2.015 744 K HA -0.223 4.096 4.320 -0.002 0.000 0.216 744 K C 2.033 178.545 176.600 -0.147 0.000 1.052 744 K CA 2.449 58.663 56.287 -0.123 0.000 0.937 744 K CB -0.374 32.064 32.500 -0.104 0.000 0.719 744 K HN 0.332 nan 8.250 nan 0.000 0.446 745 V N 0.776 120.596 119.914 -0.157 0.000 2.407 745 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 745 V C 2.413 178.389 176.094 -0.196 0.000 1.055 745 V CA 1.606 63.797 62.300 -0.180 0.000 1.049 745 V CB -0.347 31.349 31.823 -0.211 0.000 0.662 745 V HN 0.204 nan 8.190 nan 0.000 0.455 746 V N 0.768 120.573 119.914 -0.182 0.000 2.261 746 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 746 V C 2.255 178.103 176.094 -0.410 0.000 1.047 746 V CA 2.378 64.496 62.300 -0.304 0.000 1.015 746 V CB -0.924 30.593 31.823 -0.510 0.000 0.642 746 V HN 0.553 nan 8.190 nan 0.000 0.446 747 N N 0.539 119.050 118.700 -0.316 0.000 2.519 747 N HA -0.148 4.590 4.740 -0.002 0.000 0.186 747 N C 1.514 176.926 175.510 -0.163 0.000 1.062 747 N CA 1.210 54.141 53.050 -0.198 0.000 0.910 747 N CB -0.181 38.232 38.487 -0.123 0.000 0.958 747 N HN 0.837 nan 8.380 nan 0.000 0.445 748 E N -0.902 119.182 120.200 -0.193 0.000 2.548 748 E HA 0.115 4.464 4.350 -0.002 0.000 0.206 748 E C 0.481 176.953 176.600 -0.213 0.000 1.005 748 E CA 0.031 56.331 56.400 -0.167 0.000 0.951 748 E CB 0.223 29.838 29.700 -0.141 0.000 1.035 748 E HN -0.015 nan 8.360 nan 0.000 0.470 749 V N 0.403 120.127 119.914 -0.316 0.000 3.085 749 V HA -0.058 4.061 4.120 -0.002 0.000 0.245 749 V C 2.060 177.906 176.094 -0.414 0.000 1.114 749 V CA 0.614 62.661 62.300 -0.421 0.000 1.108 749 V CB 0.841 32.244 31.823 -0.701 0.000 0.798 749 V HN 0.199 nan 8.190 nan 0.000 0.471 750 V N 0.256 119.946 119.914 -0.373 0.000 2.809 750 V HA -0.116 4.003 4.120 -0.002 0.000 0.256 750 V C 2.519 178.554 176.094 -0.100 0.000 1.080 750 V CA 1.269 63.431 62.300 -0.230 0.000 1.102 750 V CB -0.635 31.140 31.823 -0.079 0.000 0.705 750 V HN 0.539 nan 8.190 nan 0.000 0.475 751 E N 0.800 120.937 120.200 -0.105 0.000 2.023 751 E HA -0.289 4.060 4.350 -0.002 0.000 0.196 751 E C 2.124 178.694 176.600 -0.049 0.000 1.003 751 E CA 1.525 57.889 56.400 -0.059 0.000 0.809 751 E CB -0.455 29.203 29.700 -0.070 0.000 0.755 751 E HN 0.738 nan 8.360 nan 0.000 0.449 752 E N -0.051 120.104 120.200 -0.076 0.000 2.393 752 E HA -0.190 4.158 4.350 -0.002 0.000 0.201 752 E C 1.569 178.154 176.600 -0.026 0.000 1.025 752 E CA 0.721 57.088 56.400 -0.054 0.000 0.856 752 E CB 0.072 29.727 29.700 -0.075 0.000 0.771 752 E HN 0.155 nan 8.360 nan 0.000 0.526 753 I N -1.725 118.835 120.570 -0.017 0.000 4.228 753 I HA 0.332 4.501 4.170 -0.002 0.000 0.298 753 I C 0.408 176.565 176.117 0.066 0.000 1.206 753 I CA 1.277 62.595 61.300 0.030 0.000 1.322 753 I CB 1.698 39.726 38.000 0.046 0.000 1.411 753 I HN 0.075 nan 8.210 nan 0.000 0.454 754 G N -0.485 108.359 108.800 0.072 0.000 2.362 754 G HA2 0.483 4.442 3.960 -0.002 0.000 0.656 754 G HA3 0.483 4.442 3.960 -0.002 0.000 0.656 754 G C -0.206 174.808 174.900 0.190 0.000 1.376 754 G CA -0.208 44.957 45.100 0.108 0.000 0.971 754 G HN 1.143 nan 8.290 nan 0.000 0.636 755 G N 0.052 108.963 108.800 0.185 0.000 2.344 755 G HA2 0.486 4.445 3.960 -0.002 0.000 0.252 755 G HA3 0.486 4.445 3.960 -0.002 0.000 0.252 755 G C -0.500 174.519 174.900 0.198 0.000 1.415 755 G CA 0.475 45.733 45.100 0.263 0.000 1.224 755 G HN 0.797 nan 8.290 nan 0.000 0.616 756 K N 0.000 120.476 120.400 0.127 0.000 2.780 756 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 756 K CA 0.000 56.341 56.287 0.090 0.000 0.838 756 K CB 0.000 32.535 32.500 0.059 0.000 1.064 756 K HN 0.000 nan 8.250 nan 0.000 0.543