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 1u0n_1_A DATA FIRST_RESID 498 DATA SEQUENCE DISEPPLHDF YcSRLLDLVF LLDGSSRLSE AEFEVLKAFV VDMMERLRIS DATA SEQUENCE QKWVRVAVVE YHDGSHAYIG LKDRKRPSEL RRIASQVKYA GSQVASTSEV DATA SEQUENCE LKYTLFQIFS KIDRPEASRI ALLLMASQEP QRMSRNFVRY VQGLKKKKVI DATA SEQUENCE VIPVGIGPHA NLKQIRLIEK QAPENKAFVL SSVDELEQQR DEIVSYLcDL DATA SEQUENCE APEAPPPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 498 D HA 0.000 nan 4.640 nan 0.000 0.175 498 D C 0.000 176.315 176.300 0.026 0.000 2.045 498 D CA 0.000 54.015 54.000 0.024 0.000 0.868 498 D CB 0.000 40.818 40.800 0.030 0.000 0.688 499 I N 1.954 122.543 120.570 0.031 0.000 2.143 499 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 499 I C 1.590 177.728 176.117 0.034 0.000 1.068 499 I CA 2.847 64.167 61.300 0.034 0.000 1.326 499 I CB -0.819 37.207 38.000 0.042 0.000 1.028 499 I HN 0.644 nan 8.210 nan 0.000 0.412 500 S N 0.669 116.394 115.700 0.042 0.000 4.156 500 S HA -0.386 4.083 4.470 -0.001 0.000 0.538 500 S C 0.291 174.912 174.600 0.035 0.000 1.201 500 S CA 2.521 60.745 58.200 0.041 0.000 3.605 500 S CB -1.103 62.113 63.200 0.025 0.000 2.074 500 S HN 0.772 nan 8.310 nan 0.000 0.457 501 E N 0.646 120.852 120.200 0.011 0.000 7.553 501 E HA -0.097 4.252 4.350 -0.001 0.000 0.426 501 E C -2.484 174.091 176.600 -0.041 0.000 0.455 501 E CA 0.538 56.933 56.400 -0.009 0.000 0.852 501 E CB -0.866 28.840 29.700 0.009 0.000 0.955 501 E HN 0.654 nan 8.360 nan 0.000 0.262 502 P HA 0.339 nan 4.420 nan 0.000 0.278 502 P C -2.432 174.693 177.300 -0.291 0.000 1.258 502 P CA -1.233 61.763 63.100 -0.173 0.000 0.811 502 P CB 0.193 31.808 31.700 -0.141 0.000 1.063 503 P HA 0.176 nan 4.420 nan 0.000 0.276 503 P C 0.756 177.842 177.300 -0.356 0.000 1.230 503 P CA -0.176 62.466 63.100 -0.763 0.000 0.776 503 P CB 1.182 32.033 31.700 -1.415 0.000 0.888 504 L N 2.097 123.187 121.223 -0.221 0.000 2.095 504 L HA -0.008 4.331 4.340 -0.001 0.000 0.204 504 L C 0.769 177.388 176.870 -0.419 0.000 1.080 504 L CA 1.175 55.848 54.840 -0.278 0.000 0.759 504 L CB -0.682 41.249 42.059 -0.212 0.000 0.914 504 L HN 0.490 nan 8.230 nan 0.000 0.439 505 H N -1.931 117.127 119.070 -0.020 0.000 2.771 505 H HA 0.216 4.771 4.556 -0.001 0.000 0.367 505 H C 0.053 175.413 175.328 0.054 0.000 1.172 505 H CA -0.909 55.160 56.048 0.034 0.000 1.186 505 H CB 0.751 30.567 29.762 0.091 0.000 1.790 505 H HN -0.211 nan 8.280 nan 0.000 0.556 506 D N 0.163 120.684 120.400 0.202 0.000 2.265 506 D HA -0.142 4.498 4.640 -0.001 0.000 0.208 506 D C -0.022 176.381 176.300 0.172 0.000 0.977 506 D CA 1.080 55.161 54.000 0.134 0.000 0.871 506 D CB 0.003 40.871 40.800 0.114 0.000 0.925 506 D HN 0.225 nan 8.370 nan 0.000 0.485 507 F N 1.180 121.205 119.950 0.126 0.000 2.350 507 F HA 0.256 4.782 4.527 -0.001 0.000 0.365 507 F C -1.036 174.876 175.800 0.186 0.000 1.122 507 F CA -1.044 57.022 58.000 0.109 0.000 1.139 507 F CB 0.378 39.410 39.000 0.054 0.000 1.220 507 F HN -0.244 nan 8.300 nan 0.000 0.499 508 Y N 7.257 127.414 120.300 -0.238 0.000 2.628 508 Y HA 0.255 4.805 4.550 -0.001 0.000 0.354 508 Y C -0.568 175.165 175.900 -0.278 0.000 1.061 508 Y CA -1.700 56.332 58.100 -0.113 0.000 1.251 508 Y CB -0.057 38.351 38.460 -0.086 0.000 1.098 508 Y HN 0.708 nan 8.280 nan 0.000 0.626 509 c N 3.724 122.115 118.600 -0.350 0.000 2.409 509 c HA 0.157 4.726 4.570 -0.001 0.000 0.399 509 c C 1.023 174.850 174.090 -0.438 0.000 1.505 509 c CA 1.053 57.174 56.329 -0.347 0.000 1.435 509 c CB -1.648 40.853 42.510 -0.015 0.000 2.462 509 c HN 0.804 nan 8.230 nan 0.000 0.619 510 S N 6.845 122.301 115.700 -0.408 0.000 2.222 510 S HA 0.510 4.979 4.470 -0.001 0.000 0.173 510 S C 0.004 174.601 174.600 -0.005 0.000 1.466 510 S CA -0.537 57.395 58.200 -0.447 0.000 1.184 510 S CB -0.472 62.336 63.200 -0.654 0.000 1.168 510 S HN 0.906 nan 8.310 nan 0.000 0.475 511 R N 0.927 121.510 120.500 0.139 0.000 2.922 511 R HA 0.529 4.869 4.340 -0.001 0.000 0.256 511 R C -0.988 175.438 176.300 0.210 0.000 1.138 511 R CA -1.040 55.182 56.100 0.204 0.000 0.995 511 R CB 1.059 31.397 30.300 0.064 0.000 1.226 511 R HN 0.324 nan 8.270 nan 0.000 0.481 512 L N 2.897 124.176 121.223 0.092 0.000 2.295 512 L HA 0.405 4.744 4.340 -0.001 0.000 0.288 512 L C -0.892 175.994 176.870 0.027 0.000 1.079 512 L CA -0.368 54.485 54.840 0.022 0.000 0.830 512 L CB 0.358 42.393 42.059 -0.040 0.000 1.200 512 L HN 0.310 nan 8.230 nan 0.000 0.438 513 L N 3.016 124.265 121.223 0.045 0.000 2.591 513 L HA 0.545 4.884 4.340 -0.001 0.000 0.257 513 L C -1.865 175.041 176.870 0.060 0.000 0.935 513 L CA -0.349 54.515 54.840 0.040 0.000 0.873 513 L CB 2.423 44.501 42.059 0.032 0.000 1.397 513 L HN 0.212 nan 8.230 nan 0.000 0.414 514 D N 4.478 124.926 120.400 0.081 0.000 2.453 514 D HA 0.490 5.130 4.640 -0.001 0.000 0.238 514 D C -1.041 175.337 176.300 0.129 0.000 1.088 514 D CA 0.181 54.255 54.000 0.123 0.000 0.854 514 D CB 1.953 42.885 40.800 0.220 0.000 1.076 514 D HN 0.506 nan 8.370 nan 0.000 0.533 515 L N 3.122 124.373 121.223 0.047 0.000 2.287 515 L HA 0.416 4.755 4.340 -0.001 0.000 0.287 515 L C -1.128 175.697 176.870 -0.074 0.000 1.022 515 L CA -0.689 54.117 54.840 -0.055 0.000 0.814 515 L CB 1.621 43.569 42.059 -0.185 0.000 1.217 515 L HN 0.079 nan 8.230 nan 0.000 0.420 516 V N 5.982 125.879 119.914 -0.028 0.000 2.350 516 V HA 0.350 4.470 4.120 -0.001 0.000 0.276 516 V C -0.308 175.773 176.094 -0.021 0.000 1.028 516 V CA -0.375 61.944 62.300 0.032 0.000 0.860 516 V CB 0.835 32.738 31.823 0.133 0.000 0.990 516 V HN 0.491 nan 8.190 nan 0.000 0.453 517 F N 5.410 125.429 119.950 0.115 0.000 2.421 517 F HA 0.480 5.006 4.527 -0.001 0.000 0.358 517 F C 0.283 176.178 175.800 0.158 0.000 1.115 517 F CA -0.357 57.715 58.000 0.121 0.000 1.160 517 F CB 0.908 39.956 39.000 0.080 0.000 1.123 517 F HN 0.244 nan 8.300 nan 0.000 0.508 518 L N 5.949 127.385 121.223 0.355 0.000 2.277 518 L HA 0.368 4.708 4.340 -0.001 0.000 0.284 518 L C -1.013 176.141 176.870 0.474 0.000 1.028 518 L CA -0.864 54.178 54.840 0.336 0.000 0.835 518 L CB 0.940 43.096 42.059 0.161 0.000 1.215 518 L HN 0.345 nan 8.230 nan 0.000 0.425 519 L N 3.547 125.072 121.223 0.503 0.000 2.255 519 L HA 0.247 4.586 4.340 -0.001 0.000 0.289 519 L C 0.484 177.516 176.870 0.270 0.000 1.046 519 L CA 0.005 55.097 54.840 0.420 0.000 0.816 519 L CB 0.747 42.994 42.059 0.314 0.000 1.197 519 L HN 0.448 nan 8.230 nan 0.000 0.427 520 D N 2.897 123.397 120.400 0.166 0.000 2.487 520 D HA 0.021 4.660 4.640 -0.001 0.000 0.243 520 D C 0.631 176.777 176.300 -0.257 0.000 1.154 520 D CA 0.349 54.153 54.000 -0.326 0.000 0.876 520 D CB 1.278 42.076 40.800 -0.004 0.000 1.161 520 D HN 0.709 nan 8.370 nan 0.000 0.478 521 G N 2.434 110.946 108.800 -0.480 0.000 4.433 521 G HA2 0.232 4.191 3.960 -0.001 0.000 0.304 521 G HA3 0.232 4.191 3.960 -0.001 0.000 0.304 521 G C 0.135 174.755 174.900 -0.466 0.000 1.254 521 G CA -0.267 44.586 45.100 -0.411 0.000 0.999 521 G HN 0.465 nan 8.290 nan 0.000 0.576 522 S N -0.793 114.698 115.700 -0.349 0.000 2.651 522 S HA 0.446 4.915 4.470 -0.001 0.000 0.291 522 S C 1.472 175.916 174.600 -0.260 0.000 1.141 522 S CA 0.230 58.261 58.200 -0.283 0.000 1.027 522 S CB 1.748 64.849 63.200 -0.166 0.000 1.043 522 S HN 0.434 nan 8.310 nan 0.000 0.530 523 S N 0.202 115.781 115.700 -0.202 0.000 2.584 523 S HA -0.030 4.439 4.470 -0.001 0.000 0.240 523 S C 1.416 175.991 174.600 -0.041 0.000 0.975 523 S CA 0.143 58.300 58.200 -0.072 0.000 0.949 523 S CB -0.455 62.711 63.200 -0.057 0.000 0.761 523 S HN 0.632 nan 8.310 nan 0.000 0.536 524 R N 0.848 121.296 120.500 -0.086 0.000 2.285 524 R HA 0.299 4.638 4.340 -0.001 0.000 0.213 524 R C 0.102 176.414 176.300 0.019 0.000 1.068 524 R CA 0.458 56.503 56.100 -0.090 0.000 1.004 524 R CB -0.573 29.673 30.300 -0.089 0.000 0.873 524 R HN 0.515 nan 8.270 nan 0.000 0.467 525 L N 0.398 121.661 121.223 0.067 0.000 2.385 525 L HA 0.365 4.704 4.340 -0.001 0.000 0.273 525 L C 0.153 177.161 176.870 0.230 0.000 0.990 525 L CA -0.940 53.989 54.840 0.149 0.000 0.821 525 L CB 2.015 44.195 42.059 0.202 0.000 1.279 525 L HN -0.011 nan 8.230 nan 0.000 0.412 526 S N 0.444 116.222 115.700 0.130 0.000 2.589 526 S HA 0.022 4.491 4.470 -0.001 0.000 0.265 526 S C 0.985 175.511 174.600 -0.123 0.000 1.342 526 S CA -0.118 58.085 58.200 0.006 0.000 1.005 526 S CB 1.251 64.432 63.200 -0.032 0.000 0.909 526 S HN 0.816 nan 8.310 nan 0.000 0.555 527 E N 1.329 121.155 120.200 -0.623 0.000 2.118 527 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 527 E C 2.011 178.498 176.600 -0.188 0.000 0.992 527 E CA 1.368 57.247 56.400 -0.869 0.000 0.804 527 E CB -0.651 28.562 29.700 -0.813 0.000 0.741 527 E HN 0.834 nan 8.360 nan 0.000 0.458 528 A N 0.502 123.248 122.820 -0.123 0.000 1.968 528 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 528 A C 1.838 179.434 177.584 0.019 0.000 1.169 528 A CA 1.443 53.457 52.037 -0.038 0.000 0.638 528 A CB -0.289 18.684 19.000 -0.045 0.000 0.812 528 A HN 0.325 nan 8.150 nan 0.000 0.446 529 E N -1.505 118.730 120.200 0.059 0.000 2.122 529 E HA -0.030 4.320 4.350 -0.001 0.000 0.190 529 E C 1.596 178.284 176.600 0.147 0.000 0.977 529 E CA 0.606 57.057 56.400 0.085 0.000 0.820 529 E CB -0.219 29.538 29.700 0.094 0.000 0.770 529 E HN 0.595 nan 8.360 nan 0.000 0.462 530 F N 2.639 122.630 119.950 0.069 0.000 2.192 530 F HA -0.235 4.291 4.527 -0.001 0.000 0.301 530 F C 1.881 177.712 175.800 0.052 0.000 1.079 530 F CA 1.318 59.384 58.000 0.110 0.000 1.303 530 F CB 0.129 39.301 39.000 0.287 0.000 1.024 530 F HN -0.080 nan 8.300 nan 0.000 0.494 531 E N 0.273 120.477 120.200 0.007 0.000 2.006 531 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 531 E C 2.556 179.092 176.600 -0.107 0.000 0.993 531 E CA 1.645 57.986 56.400 -0.099 0.000 0.808 531 E CB -1.131 28.551 29.700 -0.030 0.000 0.764 531 E HN 0.295 nan 8.360 nan 0.000 0.449 532 V N 2.049 121.938 119.914 -0.042 0.000 2.311 532 V HA -0.298 3.821 4.120 -0.001 0.000 0.256 532 V C 2.574 178.654 176.094 -0.024 0.000 1.077 532 V CA 2.034 64.318 62.300 -0.026 0.000 1.067 532 V CB -0.845 30.973 31.823 -0.009 0.000 0.659 532 V HN 0.144 nan 8.190 nan 0.000 0.451 533 L N 0.083 121.277 121.223 -0.049 0.000 1.994 533 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 533 L C 2.506 179.323 176.870 -0.089 0.000 1.071 533 L CA 1.992 56.815 54.840 -0.028 0.000 0.745 533 L CB -0.735 41.299 42.059 -0.042 0.000 0.892 533 L HN 0.224 nan 8.230 nan 0.000 0.431 534 K N -0.438 119.777 120.400 -0.309 0.000 2.103 534 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 534 K C 2.053 178.519 176.600 -0.225 0.000 1.048 534 K CA 1.378 57.454 56.287 -0.353 0.000 0.930 534 K CB -0.490 31.733 32.500 -0.460 0.000 0.716 534 K HN 0.497 nan 8.250 nan 0.000 0.444 535 A N 1.513 124.249 122.820 -0.140 0.000 1.908 535 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 535 A C 1.999 179.549 177.584 -0.056 0.000 1.181 535 A CA 1.320 53.304 52.037 -0.087 0.000 0.627 535 A CB -0.716 18.258 19.000 -0.043 0.000 0.818 535 A HN 0.366 nan 8.150 nan 0.000 0.445 536 F N 1.073 120.933 119.950 -0.150 0.000 2.095 536 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 536 F C 2.207 177.905 175.800 -0.171 0.000 1.104 536 F CA 2.017 59.941 58.000 -0.127 0.000 1.232 536 F CB -0.625 38.320 39.000 -0.091 0.000 0.987 536 F HN 0.027 nan 8.300 nan 0.000 0.475 537 V N -0.214 119.415 119.914 -0.476 0.000 2.343 537 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 537 V C 2.458 178.158 176.094 -0.657 0.000 1.051 537 V CA 1.628 63.407 62.300 -0.869 0.000 1.036 537 V CB -0.951 30.318 31.823 -0.923 0.000 0.654 537 V HN 0.303 nan 8.190 nan 0.000 0.451 538 V N 0.037 119.715 119.914 -0.394 0.000 2.358 538 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 538 V C 2.381 178.358 176.094 -0.195 0.000 1.047 538 V CA 2.215 64.368 62.300 -0.245 0.000 1.035 538 V CB -0.682 31.045 31.823 -0.160 0.000 0.658 538 V HN 0.528 nan 8.190 nan 0.000 0.452 539 D N -0.251 120.025 120.400 -0.207 0.000 2.106 539 D HA -0.191 4.448 4.640 -0.001 0.000 0.191 539 D C 2.228 178.398 176.300 -0.217 0.000 0.997 539 D CA 1.545 55.443 54.000 -0.170 0.000 0.834 539 D CB -0.174 40.547 40.800 -0.132 0.000 0.956 539 D HN 0.137 nan 8.370 nan 0.000 0.448 540 M N -0.340 119.045 119.600 -0.358 0.000 2.073 540 M HA -0.177 4.302 4.480 -0.001 0.000 0.258 540 M C 2.496 178.768 176.300 -0.046 0.000 1.070 540 M CA 1.259 56.411 55.300 -0.247 0.000 1.103 540 M CB -1.047 31.404 32.600 -0.249 0.000 1.321 540 M HN 0.183 nan 8.290 nan 0.000 0.405 541 M N -0.405 119.168 119.600 -0.044 0.000 2.073 541 M HA -0.266 4.214 4.480 -0.001 0.000 0.258 541 M C 1.952 178.298 176.300 0.076 0.000 1.070 541 M CA 1.783 57.114 55.300 0.052 0.000 1.103 541 M CB -0.812 31.779 32.600 -0.015 0.000 1.321 541 M HN 0.293 nan 8.290 nan 0.000 0.405 542 E N 0.025 120.250 120.200 0.041 0.000 2.236 542 E HA -0.234 4.115 4.350 -0.001 0.000 0.205 542 E C 1.203 177.926 176.600 0.205 0.000 1.028 542 E CA 1.228 57.699 56.400 0.117 0.000 0.827 542 E CB -0.170 29.604 29.700 0.122 0.000 0.735 542 E HN 0.478 nan 8.360 nan 0.000 0.470 543 R N 0.043 120.636 120.500 0.154 0.000 2.721 543 R HA 0.259 4.598 4.340 -0.001 0.000 0.296 543 R C -0.502 176.021 176.300 0.371 0.000 1.174 543 R CA -0.068 56.209 56.100 0.295 0.000 1.129 543 R CB 0.205 30.582 30.300 0.129 0.000 1.316 543 R HN -0.004 nan 8.270 nan 0.000 0.571 544 L N 0.064 121.447 121.223 0.266 0.000 2.431 544 L HA 0.441 4.780 4.340 -0.001 0.000 0.266 544 L C -0.036 176.824 176.870 -0.017 0.000 0.978 544 L CA -0.978 53.929 54.840 0.112 0.000 0.822 544 L CB 2.483 44.612 42.059 0.117 0.000 1.310 544 L HN -0.013 nan 8.230 nan 0.000 0.409 545 R N 3.392 123.619 120.500 -0.455 0.000 2.441 545 R HA 0.313 4.652 4.340 -0.001 0.000 0.300 545 R C -0.582 175.648 176.300 -0.118 0.000 1.284 545 R CA -0.172 55.550 56.100 -0.630 0.000 1.069 545 R CB 0.105 29.673 30.300 -1.219 0.000 1.087 545 R HN 0.600 nan 8.270 nan 0.000 0.519 546 I N 4.315 124.917 120.570 0.054 0.000 2.301 546 I HA 0.175 4.345 4.170 -0.001 0.000 0.292 546 I C -1.031 175.177 176.117 0.152 0.000 1.046 546 I CA 0.304 61.674 61.300 0.117 0.000 1.282 546 I CB 0.558 38.631 38.000 0.122 0.000 1.409 546 I HN 0.774 nan 8.210 nan 0.000 0.484 547 S N 5.384 121.202 115.700 0.196 0.000 2.565 547 S HA 0.217 4.686 4.470 -0.001 0.000 0.274 547 S C 0.269 174.962 174.600 0.155 0.000 1.144 547 S CA -0.838 57.480 58.200 0.197 0.000 0.849 547 S CB 1.688 65.067 63.200 0.298 0.000 1.103 547 S HN 0.609 nan 8.310 nan 0.000 0.455 548 Q N 1.664 121.518 119.800 0.089 0.000 2.268 548 Q HA -0.149 4.190 4.340 -0.001 0.000 0.210 548 Q C 1.304 177.290 176.000 -0.022 0.000 0.988 548 Q CA 1.934 57.758 55.803 0.034 0.000 0.883 548 Q CB -0.427 28.320 28.738 0.016 0.000 0.911 548 Q HN 0.893 nan 8.270 nan 0.000 0.430 549 K N -2.500 117.862 120.400 -0.064 0.000 2.493 549 K HA 0.149 4.469 4.320 -0.001 0.000 0.207 549 K C 0.110 176.308 176.600 -0.670 0.000 1.033 549 K CA -0.140 55.950 56.287 -0.328 0.000 1.161 549 K CB 0.264 32.533 32.500 -0.386 0.000 0.873 549 K HN 0.056 nan 8.250 nan 0.000 0.491 550 W N -0.248 121.040 121.300 -0.020 0.000 4.482 550 W HA 0.217 4.877 4.660 -0.001 0.000 0.563 550 W C -0.588 175.910 176.519 -0.035 0.000 3.471 550 W CA -0.632 56.688 57.345 -0.042 0.000 1.136 550 W CB 0.264 29.683 29.460 -0.069 0.000 2.117 550 W HN -0.358 nan 8.180 nan 0.000 0.349 551 V N 3.221 123.295 119.914 0.268 0.000 2.383 551 V HA 0.451 4.571 4.120 -0.001 0.000 0.275 551 V C -0.243 175.923 176.094 0.120 0.000 1.036 551 V CA -0.599 61.783 62.300 0.137 0.000 0.889 551 V CB 0.791 32.668 31.823 0.089 0.000 0.985 551 V HN 0.111 nan 8.190 nan 0.000 0.459 552 R N 3.463 124.018 120.500 0.092 0.000 2.310 552 R HA 0.595 4.935 4.340 -0.001 0.000 0.324 552 R C -0.420 175.929 176.300 0.083 0.000 0.955 552 R CA -0.502 55.648 56.100 0.083 0.000 0.830 552 R CB 2.016 32.351 30.300 0.059 0.000 1.154 552 R HN 0.698 nan 8.270 nan 0.000 0.458 553 V N -0.060 119.919 119.914 0.108 0.000 3.134 553 V HA 0.964 5.083 4.120 -0.001 0.000 0.313 553 V C -0.037 176.139 176.094 0.135 0.000 1.069 553 V CA -0.637 61.754 62.300 0.151 0.000 1.048 553 V CB 1.605 33.563 31.823 0.225 0.000 1.119 553 V HN 0.858 nan 8.190 nan 0.000 0.461 554 A N 1.557 124.492 122.820 0.193 0.000 2.594 554 A HA 0.762 5.081 4.320 -0.001 0.000 0.296 554 A C -1.267 176.477 177.584 0.266 0.000 1.061 554 A CA -0.396 51.741 52.037 0.166 0.000 0.689 554 A CB 1.885 20.932 19.000 0.078 0.000 1.280 554 A HN 1.576 nan 8.150 nan 0.000 0.406 555 V N 2.035 122.093 119.914 0.241 0.000 2.462 555 V HA 0.516 4.635 4.120 -0.001 0.000 0.288 555 V C -0.748 175.523 176.094 0.295 0.000 1.020 555 V CA -0.496 61.965 62.300 0.269 0.000 0.857 555 V CB 1.378 33.305 31.823 0.174 0.000 1.013 555 V HN 0.794 nan 8.190 nan 0.000 0.431 556 V N 3.611 123.703 119.914 0.296 0.000 2.487 556 V HA 0.559 4.678 4.120 -0.001 0.000 0.298 556 V C -0.170 176.129 176.094 0.341 0.000 1.028 556 V CA -0.603 61.871 62.300 0.289 0.000 0.860 556 V CB 2.072 34.014 31.823 0.197 0.000 0.991 556 V HN 0.844 nan 8.190 nan 0.000 0.427 557 E N 4.749 125.173 120.200 0.373 0.000 2.151 557 E HA 0.398 4.748 4.350 -0.001 0.000 0.275 557 E C -1.878 174.890 176.600 0.281 0.000 0.936 557 E CA -0.499 56.108 56.400 0.345 0.000 0.777 557 E CB 1.799 31.695 29.700 0.327 0.000 1.108 557 E HN 0.688 nan 8.360 nan 0.000 0.401 558 Y N 3.780 124.138 120.300 0.097 0.000 2.462 558 Y HA 0.522 5.071 4.550 -0.001 0.000 0.346 558 Y C 0.016 175.945 175.900 0.048 0.000 0.976 558 Y CA -0.723 57.367 58.100 -0.016 0.000 1.044 558 Y CB 1.067 39.531 38.460 0.007 0.000 1.230 558 Y HN 0.488 nan 8.280 nan 0.000 0.455 559 H N 1.070 120.141 119.070 0.002 0.000 5.260 559 H HA 0.276 4.831 4.556 -0.001 0.000 0.088 559 H C -0.150 175.225 175.328 0.078 0.000 1.309 559 H CA 0.253 56.260 56.048 -0.068 0.000 0.380 559 H CB -0.356 29.326 29.762 -0.134 0.000 1.656 559 H HN 0.579 nan 8.280 nan 0.000 0.116 560 D N 1.105 121.614 120.400 0.182 0.000 2.091 560 D HA 0.047 4.687 4.640 -0.001 0.000 0.199 560 D C 1.371 177.707 176.300 0.059 0.000 0.980 560 D CA 1.337 55.409 54.000 0.119 0.000 0.831 560 D CB -0.084 40.792 40.800 0.127 0.000 0.987 560 D HN 0.401 nan 8.370 nan 0.000 0.460 561 G N -0.232 108.554 108.800 -0.022 0.000 2.795 561 G HA2 0.461 4.420 3.960 -0.001 0.000 0.267 561 G HA3 0.461 4.420 3.960 -0.001 0.000 0.267 561 G C -0.869 173.937 174.900 -0.158 0.000 1.362 561 G CA -0.419 44.624 45.100 -0.096 0.000 1.048 561 G HN 0.153 nan 8.290 nan 0.000 0.547 562 S N -0.732 114.774 115.700 -0.324 0.000 2.519 562 S HA 0.522 4.992 4.470 -0.001 0.000 0.309 562 S C -1.360 172.938 174.600 -0.504 0.000 1.100 562 S CA -0.770 57.197 58.200 -0.388 0.000 1.059 562 S CB 1.366 64.090 63.200 -0.794 0.000 1.008 562 S HN 0.549 nan 8.310 nan 0.000 0.478 563 H N 1.394 120.316 119.070 -0.247 0.000 2.504 563 H HA 0.660 5.216 4.556 -0.001 0.000 0.322 563 H C -0.121 175.188 175.328 -0.032 0.000 1.055 563 H CA -0.286 55.669 56.048 -0.154 0.000 1.231 563 H CB 1.242 30.979 29.762 -0.041 0.000 1.417 563 H HN 0.888 nan 8.280 nan 0.000 0.472 564 A N 3.482 126.293 122.820 -0.016 0.000 2.273 564 A HA 0.264 4.584 4.320 -0.001 0.000 0.320 564 A C -0.536 177.085 177.584 0.062 0.000 1.358 564 A CA -0.588 51.512 52.037 0.105 0.000 0.910 564 A CB -0.170 18.903 19.000 0.122 0.000 1.159 564 A HN 0.790 nan 8.150 nan 0.000 0.526 565 Y N 1.992 122.352 120.300 0.101 0.000 2.523 565 Y HA 0.328 4.877 4.550 -0.001 0.000 0.279 565 Y C 0.443 176.386 175.900 0.073 0.000 1.139 565 Y CA 0.442 58.594 58.100 0.085 0.000 1.296 565 Y CB 0.233 38.743 38.460 0.085 0.000 1.045 565 Y HN 0.489 nan 8.280 nan 0.000 0.538 566 I N -0.430 120.278 120.570 0.230 0.000 2.571 566 I HA 0.430 4.599 4.170 -0.001 0.000 0.289 566 I C 0.058 176.247 176.117 0.121 0.000 1.115 566 I CA -0.822 60.571 61.300 0.156 0.000 1.045 566 I CB 2.035 40.127 38.000 0.155 0.000 1.238 566 I HN -0.047 nan 8.210 nan 0.000 0.424 567 G N 4.908 113.756 108.800 0.080 0.000 2.389 567 G HA2 0.513 4.472 3.960 -0.001 0.000 0.328 567 G HA3 0.513 4.472 3.960 -0.001 0.000 0.328 567 G C 0.696 175.611 174.900 0.024 0.000 1.133 567 G CA -0.511 44.615 45.100 0.043 0.000 0.891 567 G HN 0.664 nan 8.290 nan 0.000 0.485 568 L N 0.304 121.517 121.223 -0.018 0.000 2.081 568 L HA -0.128 4.211 4.340 -0.001 0.000 0.212 568 L C 2.588 179.456 176.870 -0.004 0.000 1.080 568 L CA 1.336 56.162 54.840 -0.024 0.000 0.754 568 L CB -0.039 41.962 42.059 -0.096 0.000 0.893 568 L HN 0.532 nan 8.230 nan 0.000 0.433 569 K N -0.707 119.687 120.400 -0.009 0.000 2.404 569 K HA 0.033 4.352 4.320 -0.001 0.000 0.194 569 K C -0.343 176.266 176.600 0.015 0.000 1.023 569 K CA -0.182 56.105 56.287 0.000 0.000 1.094 569 K CB 0.092 32.586 32.500 -0.011 0.000 0.841 569 K HN 0.185 nan 8.250 nan 0.000 0.523 570 D N 2.226 122.641 120.400 0.025 0.000 2.363 570 D HA -0.007 4.633 4.640 -0.001 0.000 0.263 570 D C -0.162 176.161 176.300 0.039 0.000 1.258 570 D CA 0.401 54.421 54.000 0.033 0.000 0.907 570 D CB 0.428 41.254 40.800 0.044 0.000 1.107 570 D HN -0.107 nan 8.370 nan 0.000 0.495 571 R N 3.424 123.945 120.500 0.035 0.000 2.419 571 R HA 0.223 4.562 4.340 -0.001 0.000 0.305 571 R C 0.108 176.434 176.300 0.042 0.000 1.242 571 R CA -0.102 56.022 56.100 0.040 0.000 1.105 571 R CB 0.410 30.730 30.300 0.033 0.000 1.116 571 R HN 0.280 nan 8.270 nan 0.000 0.523 572 K N 1.353 121.783 120.400 0.050 0.000 2.444 572 K HA 0.343 4.663 4.320 -0.001 0.000 0.252 572 K C -0.419 176.213 176.600 0.053 0.000 0.993 572 K CA -1.095 55.221 56.287 0.048 0.000 0.847 572 K CB 2.501 35.030 32.500 0.048 0.000 1.340 572 K HN 0.228 nan 8.250 nan 0.000 0.446 573 R N 1.791 122.319 120.500 0.047 0.000 2.489 573 R HA 0.030 4.370 4.340 -0.001 0.000 0.287 573 R C -1.898 174.433 176.300 0.052 0.000 1.053 573 R CA -1.149 54.980 56.100 0.048 0.000 1.036 573 R CB 0.333 30.656 30.300 0.037 0.000 0.966 573 R HN 0.258 nan 8.270 nan 0.000 0.432 574 P HA -0.281 nan 4.420 nan 0.000 0.217 574 P C 1.198 178.526 177.300 0.047 0.000 1.158 574 P CA 2.190 65.330 63.100 0.067 0.000 0.887 574 P CB 0.089 31.839 31.700 0.083 0.000 0.792 575 S N -0.714 115.007 115.700 0.036 0.000 2.374 575 S HA -0.271 4.198 4.470 -0.001 0.000 0.227 575 S C 2.077 176.690 174.600 0.021 0.000 1.037 575 S CA 1.772 59.985 58.200 0.023 0.000 1.024 575 S CB -1.228 61.982 63.200 0.015 0.000 0.861 575 S HN 0.078 nan 8.310 nan 0.000 0.456 576 E N 1.766 121.983 120.200 0.028 0.000 2.015 576 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 576 E C 2.013 178.634 176.600 0.033 0.000 0.991 576 E CA 1.467 57.885 56.400 0.030 0.000 0.802 576 E CB -0.789 28.932 29.700 0.035 0.000 0.759 576 E HN 0.617 nan 8.360 nan 0.000 0.447 577 L N -0.017 121.231 121.223 0.042 0.000 2.081 577 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 577 L C 2.782 179.665 176.870 0.021 0.000 1.080 577 L CA 1.626 56.494 54.840 0.047 0.000 0.754 577 L CB -0.352 41.744 42.059 0.062 0.000 0.893 577 L HN 0.101 nan 8.230 nan 0.000 0.433 578 R N -0.719 119.788 120.500 0.011 0.000 2.189 578 R HA -0.110 4.230 4.340 -0.001 0.000 0.218 578 R C 2.425 178.708 176.300 -0.029 0.000 1.074 578 R CA 0.728 56.816 56.100 -0.020 0.000 0.991 578 R CB -0.048 30.247 30.300 -0.007 0.000 0.883 578 R HN 0.259 nan 8.270 nan 0.000 0.457 579 R N 0.506 121.002 120.500 -0.006 0.000 2.055 579 R HA -0.013 4.326 4.340 -0.001 0.000 0.226 579 R C 2.046 178.343 176.300 -0.005 0.000 1.135 579 R CA 1.149 57.245 56.100 -0.005 0.000 0.959 579 R CB -0.126 30.180 30.300 0.011 0.000 0.854 579 R HN 0.148 nan 8.270 nan 0.000 0.431 580 I N 1.194 121.775 120.570 0.018 0.000 2.208 580 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 580 I C 2.625 178.729 176.117 -0.022 0.000 1.097 580 I CA 1.308 62.634 61.300 0.043 0.000 1.363 580 I CB -0.579 37.477 38.000 0.093 0.000 1.051 580 I HN 0.283 nan 8.210 nan 0.000 0.413 581 A N 1.251 124.037 122.820 -0.056 0.000 1.884 581 A HA -0.310 4.009 4.320 -0.001 0.000 0.219 581 A C 2.489 179.963 177.584 -0.184 0.000 1.197 581 A CA 2.827 54.780 52.037 -0.141 0.000 0.637 581 A CB -1.071 17.830 19.000 -0.165 0.000 0.827 581 A HN 0.563 nan 8.150 nan 0.000 0.450 582 S N -1.473 114.146 115.700 -0.134 0.000 2.481 582 S HA -0.077 4.393 4.470 -0.001 0.000 0.231 582 S C 1.346 175.881 174.600 -0.108 0.000 0.996 582 S CA 1.099 59.221 58.200 -0.130 0.000 0.942 582 S CB -0.150 62.999 63.200 -0.085 0.000 0.768 582 S HN 0.558 nan 8.310 nan 0.000 0.520 583 Q N 1.218 120.966 119.800 -0.086 0.000 2.246 583 Q HA 0.318 4.657 4.340 -0.001 0.000 0.202 583 Q C -0.223 175.725 176.000 -0.087 0.000 0.883 583 Q CA -0.070 55.710 55.803 -0.039 0.000 0.952 583 Q CB 0.432 29.185 28.738 0.026 0.000 1.078 583 Q HN 0.444 nan 8.270 nan 0.000 0.493 584 V N 3.417 123.173 119.914 -0.263 0.000 2.458 584 V HA -0.053 4.067 4.120 -0.001 0.000 0.287 584 V C 0.660 176.767 176.094 0.023 0.000 1.009 584 V CA 0.064 62.057 62.300 -0.511 0.000 1.091 584 V CB -0.148 31.350 31.823 -0.541 0.000 0.960 584 V HN 0.044 nan 8.190 nan 0.000 0.476 585 K N 4.588 125.045 120.400 0.095 0.000 2.451 585 K HA 0.048 4.367 4.320 -0.001 0.000 0.280 585 K C -0.277 176.410 176.600 0.145 0.000 1.020 585 K CA -0.133 56.276 56.287 0.204 0.000 1.008 585 K CB 0.124 32.739 32.500 0.192 0.000 0.917 585 K HN 0.639 nan 8.250 nan 0.000 0.478 586 Y N 1.294 121.570 120.300 -0.040 0.000 2.511 586 Y HA 0.097 4.646 4.550 -0.001 0.000 0.332 586 Y C 0.944 176.558 175.900 -0.476 0.000 1.177 586 Y CA 0.668 58.448 58.100 -0.534 0.000 1.422 586 Y CB 0.810 39.118 38.460 -0.254 0.000 1.271 586 Y HN 0.683 nan 8.280 nan 0.000 0.550 587 A N 3.991 125.990 122.820 -1.369 0.000 1.993 587 A HA 0.383 4.702 4.320 -0.001 0.000 0.202 587 A C 1.340 178.229 177.584 -1.159 0.000 1.461 587 A CA 0.336 51.732 52.037 -1.068 0.000 0.824 587 A CB -0.999 17.297 19.000 -1.173 0.000 1.024 587 A HN 1.722 nan 8.150 nan 0.000 0.507 588 G N 1.336 109.274 108.800 -1.438 0.000 2.354 588 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.278 588 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.278 588 G C 0.200 174.820 174.900 -0.466 0.000 0.953 588 G CA 0.551 45.150 45.100 -0.834 0.000 1.346 588 G HN 1.527 nan 8.290 nan 0.000 0.467 589 S N 0.348 115.787 115.700 -0.435 0.000 2.654 589 S HA 0.604 5.073 4.470 -0.001 0.000 0.283 589 S C 1.144 175.645 174.600 -0.164 0.000 1.180 589 S CA -0.168 57.865 58.200 -0.280 0.000 1.021 589 S CB 2.190 65.251 63.200 -0.230 0.000 1.018 589 S HN 0.371 nan 8.310 nan 0.000 0.532 590 Q N 0.133 119.871 119.800 -0.103 0.000 2.050 590 Q HA 0.024 4.364 4.340 -0.001 0.000 0.202 590 Q C 0.074 176.038 176.000 -0.059 0.000 0.980 590 Q CA 1.338 57.098 55.803 -0.072 0.000 0.840 590 Q CB -0.202 28.509 28.738 -0.044 0.000 0.898 590 Q HN 0.655 nan 8.270 nan 0.000 0.424 591 V N 0.164 120.058 119.914 -0.033 0.000 2.604 591 V HA 0.624 4.744 4.120 -0.001 0.000 0.305 591 V C -0.776 175.331 176.094 0.022 0.000 1.043 591 V CA -0.572 61.728 62.300 -0.001 0.000 0.888 591 V CB 1.645 33.484 31.823 0.027 0.000 0.995 591 V HN 0.192 nan 8.190 nan 0.000 0.429 592 A N 2.973 125.809 122.820 0.027 0.000 2.340 592 A HA 0.708 5.027 4.320 -0.001 0.000 0.297 592 A C -0.187 177.517 177.584 0.200 0.000 1.195 592 A CA -0.396 51.668 52.037 0.045 0.000 0.769 592 A CB 1.406 20.313 19.000 -0.155 0.000 1.163 592 A HN 0.726 nan 8.150 nan 0.000 0.472 593 S N 1.675 117.550 115.700 0.291 0.000 2.475 593 S HA 0.371 4.840 4.470 -0.001 0.000 0.281 593 S C 1.489 176.305 174.600 0.361 0.000 1.198 593 S CA 0.197 58.573 58.200 0.293 0.000 1.063 593 S CB 0.416 63.742 63.200 0.210 0.000 0.972 593 S HN 0.927 nan 8.310 nan 0.000 0.486 594 T N 2.559 117.294 114.554 0.301 0.000 2.896 594 T HA -0.039 4.310 4.350 -0.001 0.000 0.263 594 T C 1.898 176.738 174.700 0.235 0.000 1.050 594 T CA 1.067 63.291 62.100 0.208 0.000 1.140 594 T CB -0.457 68.588 68.868 0.295 0.000 0.877 594 T HN 0.500 nan 8.240 nan 0.000 0.457 595 S N 1.273 117.184 115.700 0.352 0.000 2.382 595 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 595 S C 2.088 176.853 174.600 0.274 0.000 1.027 595 S CA 0.891 59.361 58.200 0.451 0.000 0.991 595 S CB -0.322 63.148 63.200 0.450 0.000 0.823 595 S HN 0.419 nan 8.310 nan 0.000 0.469 596 E N 0.867 121.181 120.200 0.190 0.000 2.028 596 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 596 E C 2.262 178.879 176.600 0.029 0.000 0.988 596 E CA 0.844 57.312 56.400 0.114 0.000 0.799 596 E CB -0.710 29.072 29.700 0.137 0.000 0.755 596 E HN 0.317 nan 8.360 nan 0.000 0.447 597 V N 1.097 120.979 119.914 -0.052 0.000 2.594 597 V HA -0.205 3.914 4.120 -0.001 0.000 0.253 597 V C 2.275 178.325 176.094 -0.074 0.000 1.069 597 V CA 1.200 63.409 62.300 -0.151 0.000 1.082 597 V CB -0.227 31.188 31.823 -0.680 0.000 0.680 597 V HN 0.192 nan 8.190 nan 0.000 0.469 598 L N -0.332 120.828 121.223 -0.105 0.000 2.095 598 L HA -0.105 4.234 4.340 -0.001 0.000 0.204 598 L C 2.573 179.230 176.870 -0.355 0.000 1.080 598 L CA 1.937 56.688 54.840 -0.149 0.000 0.759 598 L CB -0.655 41.351 42.059 -0.088 0.000 0.914 598 L HN 0.307 nan 8.230 nan 0.000 0.439 599 K N -0.009 120.054 120.400 -0.562 0.000 2.009 599 K HA -0.292 4.028 4.320 -0.001 0.000 0.210 599 K C 2.333 178.768 176.600 -0.275 0.000 1.049 599 K CA 1.990 57.783 56.287 -0.823 0.000 0.929 599 K CB -0.383 31.785 32.500 -0.554 0.000 0.714 599 K HN 0.144 nan 8.250 nan 0.000 0.440 600 Y N 1.695 121.886 120.300 -0.182 0.000 2.165 600 Y HA -0.218 4.331 4.550 -0.001 0.000 0.286 600 Y C 2.171 178.022 175.900 -0.081 0.000 1.155 600 Y CA 2.327 60.381 58.100 -0.077 0.000 1.164 600 Y CB -0.467 37.959 38.460 -0.057 0.000 0.978 600 Y HN 0.096 nan 8.280 nan 0.000 0.513 601 T N 0.838 115.368 114.554 -0.039 0.000 2.821 601 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 601 T C 1.728 176.377 174.700 -0.084 0.000 1.046 601 T CA 1.352 63.426 62.100 -0.043 0.000 1.139 601 T CB -0.479 68.425 68.868 0.060 0.000 0.871 601 T HN 0.300 nan 8.240 nan 0.000 0.454 602 L N 0.172 121.252 121.223 -0.239 0.000 2.044 602 L HA 0.164 4.503 4.340 -0.001 0.000 0.205 602 L C 1.678 178.349 176.870 -0.331 0.000 1.075 602 L CA 1.808 56.444 54.840 -0.341 0.000 0.747 602 L CB -0.643 41.033 42.059 -0.638 0.000 0.903 602 L HN 0.139 nan 8.230 nan 0.000 0.435 603 F N -1.018 118.832 119.950 -0.167 0.000 2.473 603 F HA 0.045 4.572 4.527 -0.001 0.000 0.294 603 F C 2.289 177.963 175.800 -0.210 0.000 1.103 603 F CA 0.457 58.366 58.000 -0.152 0.000 1.442 603 F CB -0.395 38.523 39.000 -0.138 0.000 1.097 603 F HN 0.158 nan 8.300 nan 0.000 0.547 604 Q N -0.050 119.625 119.800 -0.208 0.000 2.385 604 Q HA 0.192 4.532 4.340 -0.001 0.000 0.195 604 Q C 2.524 178.307 176.000 -0.362 0.000 0.977 604 Q CA 0.765 56.338 55.803 -0.383 0.000 0.856 604 Q CB -0.732 27.476 28.738 -0.883 0.000 0.986 604 Q HN 0.315 nan 8.270 nan 0.000 0.558 605 I N 0.053 120.342 120.570 -0.468 0.000 2.264 605 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 605 I C 0.818 176.594 176.117 -0.567 0.000 1.111 605 I CA 1.329 62.345 61.300 -0.473 0.000 1.382 605 I CB -0.062 37.655 38.000 -0.472 0.000 1.060 605 I HN 0.000 nan 8.210 nan 0.000 0.418 606 F N 0.256 120.132 119.950 -0.124 0.000 2.855 606 F HA 0.140 4.666 4.527 -0.002 0.000 0.317 606 F C 2.043 177.799 175.800 -0.074 0.000 1.169 606 F CA -0.277 57.669 58.000 -0.089 0.000 1.299 606 F CB -0.198 38.746 39.000 -0.092 0.000 0.962 606 F HN -0.052 nan 8.300 nan 0.000 0.506 607 S N -0.603 115.125 115.700 0.047 0.000 2.399 607 S HA -0.060 4.409 4.470 -0.001 0.000 0.231 607 S C 0.726 175.358 174.600 0.054 0.000 1.022 607 S CA 0.766 58.999 58.200 0.056 0.000 0.983 607 S CB -0.213 63.008 63.200 0.035 0.000 0.803 607 S HN 0.233 nan 8.310 nan 0.000 0.480 608 K N 0.804 121.231 120.400 0.045 0.000 2.450 608 K HA 0.430 4.749 4.320 -0.001 0.000 0.257 608 K C -1.707 174.934 176.600 0.067 0.000 0.953 608 K CA -0.644 55.666 56.287 0.039 0.000 0.844 608 K CB 1.553 34.061 32.500 0.013 0.000 1.103 608 K HN 0.079 nan 8.250 nan 0.000 0.429 609 I N 4.349 124.957 120.570 0.064 0.000 2.224 609 I HA -0.029 4.140 4.170 -0.001 0.000 0.293 609 I C 0.759 176.898 176.117 0.037 0.000 1.155 609 I CA -0.325 61.019 61.300 0.073 0.000 1.297 609 I CB 0.085 38.110 38.000 0.042 0.000 1.487 609 I HN 0.533 nan 8.210 nan 0.000 0.564 610 D N 2.779 123.199 120.400 0.033 0.000 2.354 610 D HA -0.044 4.595 4.640 -0.001 0.000 0.209 610 D C 1.189 177.491 176.300 0.004 0.000 1.015 610 D CA 0.360 54.367 54.000 0.011 0.000 0.867 610 D CB 0.183 40.985 40.800 0.004 0.000 0.933 610 D HN 0.150 nan 8.370 nan 0.000 0.520 611 R N 1.118 121.626 120.500 0.014 0.000 3.220 611 R HA 0.185 4.524 4.340 -0.001 0.000 0.324 611 R C -1.772 174.527 176.300 -0.001 0.000 1.283 611 R CA -1.463 54.637 56.100 -0.001 0.000 1.387 611 R CB 0.613 30.916 30.300 0.005 0.000 1.413 611 R HN 0.065 nan 8.270 nan 0.000 0.610 612 P HA -0.220 nan 4.420 nan 0.000 0.217 612 P C 0.874 178.158 177.300 -0.026 0.000 1.148 612 P CA 1.254 64.345 63.100 -0.016 0.000 0.828 612 P CB 0.186 31.875 31.700 -0.018 0.000 0.783 613 E N 0.599 120.778 120.200 -0.034 0.000 2.401 613 E HA -0.055 4.295 4.350 -0.001 0.000 0.199 613 E C 0.622 177.197 176.600 -0.042 0.000 1.023 613 E CA 0.535 56.909 56.400 -0.044 0.000 0.859 613 E CB -0.524 29.139 29.700 -0.061 0.000 0.780 613 E HN 0.186 nan 8.360 nan 0.000 0.523 614 A N 0.726 123.527 122.820 -0.031 0.000 2.340 614 A HA 0.507 4.826 4.320 -0.001 0.000 0.331 614 A C -0.237 177.337 177.584 -0.017 0.000 1.140 614 A CA -0.602 51.422 52.037 -0.022 0.000 0.801 614 A CB 1.539 20.532 19.000 -0.011 0.000 1.234 614 A HN 0.085 nan 8.150 nan 0.000 0.469 615 S N 0.273 115.961 115.700 -0.020 0.000 2.576 615 S HA 0.356 4.826 4.470 -0.001 0.000 0.276 615 S C 0.131 174.715 174.600 -0.027 0.000 1.339 615 S CA -0.080 58.099 58.200 -0.036 0.000 1.039 615 S CB 0.271 63.447 63.200 -0.039 0.000 0.902 615 S HN 0.574 nan 8.310 nan 0.000 0.516 616 R N 1.888 122.336 120.500 -0.086 0.000 2.437 616 R HA 0.622 4.961 4.340 -0.001 0.000 0.310 616 R C -0.989 175.221 176.300 -0.151 0.000 0.955 616 R CA -0.310 55.716 56.100 -0.123 0.000 0.851 616 R CB 1.212 31.254 30.300 -0.430 0.000 1.161 616 R HN 0.504 nan 8.270 nan 0.000 0.446 617 I N 1.435 121.985 120.570 -0.033 0.000 2.619 617 I HA 0.444 4.613 4.170 -0.001 0.000 0.292 617 I C -0.603 175.534 176.117 0.034 0.000 1.100 617 I CA -0.898 60.386 61.300 -0.027 0.000 1.043 617 I CB 2.365 40.356 38.000 -0.016 0.000 1.239 617 I HN 0.631 nan 8.210 nan 0.000 0.420 618 A N 6.435 129.274 122.820 0.031 0.000 2.316 618 A HA 0.573 4.892 4.320 -0.001 0.000 0.324 618 A C -0.915 176.698 177.584 0.049 0.000 1.375 618 A CA -0.452 51.630 52.037 0.075 0.000 0.882 618 A CB 0.534 19.595 19.000 0.102 0.000 1.152 618 A HN 0.563 nan 8.150 nan 0.000 0.512 619 L N 3.463 124.687 121.223 0.001 0.000 2.385 619 L HA 0.328 4.667 4.340 -0.001 0.000 0.281 619 L C -0.414 176.552 176.870 0.160 0.000 1.106 619 L CA -0.311 54.565 54.840 0.061 0.000 0.856 619 L CB 0.739 42.766 42.059 -0.054 0.000 1.186 619 L HN 0.587 nan 8.230 nan 0.000 0.453 620 L N 7.017 128.346 121.223 0.177 0.000 2.314 620 L HA 0.397 4.736 4.340 -0.001 0.000 0.275 620 L C -0.822 176.198 176.870 0.250 0.000 1.068 620 L CA -0.119 54.840 54.840 0.198 0.000 0.894 620 L CB 0.353 42.500 42.059 0.147 0.000 1.275 620 L HN 0.468 nan 8.230 nan 0.000 0.432 621 L N 6.089 127.496 121.223 0.307 0.000 2.363 621 L HA 0.354 4.694 4.340 -0.001 0.000 0.286 621 L C -0.012 177.036 176.870 0.298 0.000 1.106 621 L CA 0.260 55.273 54.840 0.289 0.000 0.859 621 L CB 0.115 42.363 42.059 0.315 0.000 1.223 621 L HN 0.575 nan 8.230 nan 0.000 0.446 622 M N 2.999 122.743 119.600 0.241 0.000 2.268 622 M HA 0.524 5.003 4.480 -0.001 0.000 0.344 622 M C 0.299 176.696 176.300 0.161 0.000 1.106 622 M CA -0.130 55.309 55.300 0.232 0.000 1.010 622 M CB 2.100 34.830 32.600 0.216 0.000 1.649 622 M HN 0.574 nan 8.290 nan 0.000 0.443 623 A N 1.533 124.438 122.820 0.141 0.000 2.592 623 A HA 0.553 4.872 4.320 -0.001 0.000 0.290 623 A C 0.049 177.700 177.584 0.113 0.000 0.998 623 A CA -0.087 52.021 52.037 0.118 0.000 0.983 623 A CB 0.266 19.331 19.000 0.108 0.000 1.240 623 A HN 0.825 nan 8.150 nan 0.000 0.535 624 S N -1.039 114.725 115.700 0.107 0.000 2.843 624 S HA 0.694 5.163 4.470 -0.001 0.000 0.301 624 S C -0.890 173.762 174.600 0.086 0.000 1.206 624 S CA -0.506 57.743 58.200 0.083 0.000 0.875 624 S CB 1.258 64.471 63.200 0.022 0.000 1.248 624 S HN 0.548 nan 8.310 nan 0.000 0.555 625 Q N 1.061 120.899 119.800 0.062 0.000 2.526 625 Q HA 0.310 4.649 4.340 -0.001 0.000 0.238 625 Q C -1.097 174.924 176.000 0.036 0.000 0.866 625 Q CA -0.363 55.468 55.803 0.047 0.000 0.801 625 Q CB 1.101 29.861 28.738 0.037 0.000 1.380 625 Q HN 0.759 nan 8.270 nan 0.000 0.446 626 E N 2.895 123.123 120.200 0.048 0.000 2.438 626 E HA 0.195 4.544 4.350 -0.001 0.000 0.261 626 E C -2.161 174.454 176.600 0.025 0.000 1.103 626 E CA -1.402 55.028 56.400 0.050 0.000 0.959 626 E CB -0.148 29.601 29.700 0.082 0.000 0.958 626 E HN 0.300 nan 8.360 nan 0.000 0.447 627 P HA -0.089 nan 4.420 nan 0.000 0.269 627 P C 0.150 177.458 177.300 0.014 0.000 1.209 627 P CA -0.150 62.961 63.100 0.019 0.000 0.776 627 P CB 0.604 32.318 31.700 0.024 0.000 0.876 628 Q N 2.988 122.790 119.800 0.003 0.000 2.368 628 Q HA -0.207 4.132 4.340 -0.001 0.000 0.210 628 Q C 1.394 177.400 176.000 0.010 0.000 0.982 628 Q CA 1.217 57.018 55.803 -0.004 0.000 0.884 628 Q CB 0.048 28.782 28.738 -0.007 0.000 0.933 628 Q HN 0.425 nan 8.270 nan 0.000 0.460 629 R N -1.178 119.334 120.500 0.020 0.000 2.319 629 R HA 0.063 4.403 4.340 -0.001 0.000 0.204 629 R C 1.151 177.478 176.300 0.045 0.000 0.954 629 R CA 0.361 56.478 56.100 0.029 0.000 1.066 629 R CB 0.075 30.392 30.300 0.028 0.000 0.991 629 R HN 0.241 nan 8.270 nan 0.000 0.486 630 M N -0.206 119.426 119.600 0.053 0.000 2.292 630 M HA 0.198 4.677 4.480 -0.001 0.000 0.286 630 M C 0.543 176.906 176.300 0.105 0.000 1.002 630 M CA 0.116 55.468 55.300 0.086 0.000 1.029 630 M CB 1.249 33.907 32.600 0.097 0.000 1.537 630 M HN 0.036 nan 8.290 nan 0.000 0.543 631 S N 0.814 116.553 115.700 0.065 0.000 2.605 631 S HA 0.070 4.539 4.470 -0.001 0.000 0.217 631 S C 1.516 176.159 174.600 0.071 0.000 0.958 631 S CA -0.195 58.047 58.200 0.071 0.000 0.919 631 S CB -0.275 62.901 63.200 -0.042 0.000 0.780 631 S HN 0.475 nan 8.310 nan 0.000 0.507 632 R N 2.107 122.636 120.500 0.048 0.000 2.170 632 R HA 0.043 4.383 4.340 -0.001 0.000 0.242 632 R C 0.831 177.117 176.300 -0.023 0.000 1.145 632 R CA 1.262 57.373 56.100 0.020 0.000 0.984 632 R CB -0.385 29.929 30.300 0.023 0.000 0.869 632 R HN 0.230 nan 8.270 nan 0.000 0.455 633 N N -0.451 118.208 118.700 -0.068 0.000 2.177 633 N HA 0.041 4.781 4.740 -0.001 0.000 0.218 633 N C 0.426 175.640 175.510 -0.493 0.000 1.182 633 N CA -0.180 52.669 53.050 -0.334 0.000 0.882 633 N CB 0.290 38.470 38.487 -0.512 0.000 1.052 633 N HN 0.086 nan 8.380 nan 0.000 0.519 634 F N 2.304 122.109 119.950 -0.241 0.000 2.043 634 F HA -0.266 4.261 4.527 -0.001 0.000 0.297 634 F C 2.073 177.803 175.800 -0.118 0.000 1.121 634 F CA 1.600 59.544 58.000 -0.094 0.000 1.199 634 F CB -0.333 38.665 39.000 -0.004 0.000 0.968 634 F HN -0.216 nan 8.300 nan 0.000 0.478 635 V N 0.975 120.913 119.914 0.039 0.000 2.392 635 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 635 V C 2.579 178.564 176.094 -0.183 0.000 1.059 635 V CA 2.144 64.395 62.300 -0.080 0.000 1.051 635 V CB -0.794 31.046 31.823 0.029 0.000 0.658 635 V HN 0.318 nan 8.190 nan 0.000 0.455 636 R N -1.094 119.259 120.500 -0.246 0.000 2.103 636 R HA -0.204 4.135 4.340 -0.001 0.000 0.242 636 R C 2.336 178.531 176.300 -0.175 0.000 1.142 636 R CA 2.135 58.092 56.100 -0.238 0.000 0.960 636 R CB -0.416 29.685 30.300 -0.332 0.000 0.858 636 R HN 0.539 nan 8.270 nan 0.000 0.439 637 Y N -0.025 120.171 120.300 -0.173 0.000 2.109 637 Y HA -0.157 4.392 4.550 -0.001 0.000 0.285 637 Y C 2.475 178.210 175.900 -0.274 0.000 1.131 637 Y CA 0.486 58.439 58.100 -0.245 0.000 1.121 637 Y CB -1.077 37.233 38.460 -0.250 0.000 0.987 637 Y HN -0.210 nan 8.280 nan 0.000 0.495 638 V N 0.091 119.883 119.914 -0.204 0.000 2.469 638 V HA -0.292 3.827 4.120 -0.001 0.000 0.251 638 V C 2.298 178.306 176.094 -0.144 0.000 1.064 638 V CA 2.106 64.267 62.300 -0.231 0.000 1.066 638 V CB -0.750 30.867 31.823 -0.345 0.000 0.667 638 V HN 0.298 nan 8.190 nan 0.000 0.461 639 Q N 0.796 120.525 119.800 -0.119 0.000 2.096 639 Q HA 0.027 4.366 4.340 -0.001 0.000 0.197 639 Q C 2.246 178.199 176.000 -0.078 0.000 0.964 639 Q CA 1.772 57.525 55.803 -0.084 0.000 0.838 639 Q CB -0.760 27.937 28.738 -0.068 0.000 0.906 639 Q HN 0.527 nan 8.270 nan 0.000 0.444 640 G N 0.521 109.276 108.800 -0.074 0.000 2.421 640 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 640 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 640 G C 1.300 176.134 174.900 -0.110 0.000 1.171 640 G CA 0.848 45.901 45.100 -0.078 0.000 0.775 640 G HN 0.378 nan 8.290 nan 0.000 0.543 641 L N 0.055 121.201 121.223 -0.130 0.000 2.191 641 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 641 L C 2.764 179.540 176.870 -0.157 0.000 1.103 641 L CA 1.389 56.132 54.840 -0.160 0.000 0.769 641 L CB -0.211 41.751 42.059 -0.160 0.000 0.908 641 L HN 0.258 nan 8.230 nan 0.000 0.438 642 K N -0.021 120.306 120.400 -0.121 0.000 2.103 642 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 642 K C 2.259 178.804 176.600 -0.092 0.000 1.052 642 K CA 0.764 56.989 56.287 -0.103 0.000 0.945 642 K CB 0.141 32.593 32.500 -0.079 0.000 0.722 642 K HN -0.076 nan 8.250 nan 0.000 0.443 643 K N 1.280 121.631 120.400 -0.081 0.000 2.147 643 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 643 K C 1.072 177.627 176.600 -0.074 0.000 1.049 643 K CA 1.404 57.652 56.287 -0.064 0.000 0.936 643 K CB 0.109 32.579 32.500 -0.049 0.000 0.722 643 K HN 0.162 nan 8.250 nan 0.000 0.446 644 K N 0.434 120.772 120.400 -0.103 0.000 2.437 644 K HA 0.058 4.378 4.320 -0.001 0.000 0.198 644 K C -0.113 176.390 176.600 -0.163 0.000 1.024 644 K CA -0.013 56.201 56.287 -0.121 0.000 1.148 644 K CB 0.250 32.666 32.500 -0.140 0.000 0.860 644 K HN 0.027 nan 8.250 nan 0.000 0.515 645 K N 0.042 120.356 120.400 -0.143 0.000 3.160 645 K HA -0.141 4.178 4.320 -0.001 0.000 0.280 645 K C -0.848 175.624 176.600 -0.214 0.000 1.154 645 K CA 0.276 56.476 56.287 -0.145 0.000 0.822 645 K CB -1.607 30.824 32.500 -0.115 0.000 1.239 645 K HN -0.025 nan 8.250 nan 0.000 0.489 646 V N 2.169 121.919 119.914 -0.274 0.000 2.348 646 V HA 0.226 4.346 4.120 -0.001 0.000 0.270 646 V C 0.523 176.493 176.094 -0.207 0.000 1.037 646 V CA -0.597 61.485 62.300 -0.363 0.000 0.872 646 V CB 0.632 32.138 31.823 -0.529 0.000 1.002 646 V HN 0.096 nan 8.190 nan 0.000 0.464 647 I N 5.453 125.934 120.570 -0.149 0.000 2.575 647 I HA 0.202 4.372 4.170 -0.001 0.000 0.285 647 I C 0.187 176.279 176.117 -0.041 0.000 1.085 647 I CA 0.399 61.660 61.300 -0.066 0.000 1.403 647 I CB 1.189 39.179 38.000 -0.017 0.000 1.409 647 I HN 0.263 nan 8.210 nan 0.000 0.557 648 V N 7.492 127.399 119.914 -0.012 0.000 2.409 648 V HA 0.426 4.545 4.120 -0.001 0.000 0.291 648 V C -0.043 176.090 176.094 0.064 0.000 1.020 648 V CA -0.452 61.856 62.300 0.014 0.000 0.848 648 V CB 1.374 33.189 31.823 -0.014 0.000 0.990 648 V HN 0.450 nan 8.190 nan 0.000 0.430 649 I N 8.218 128.852 120.570 0.107 0.000 2.428 649 I HA 0.348 4.517 4.170 -0.001 0.000 0.279 649 I C -2.336 173.890 176.117 0.182 0.000 1.040 649 I CA -1.773 59.622 61.300 0.159 0.000 1.171 649 I CB 2.329 40.480 38.000 0.253 0.000 1.312 649 I HN 0.432 nan 8.210 nan 0.000 0.470 650 P HA 0.208 nan 4.420 nan 0.000 0.284 650 P C -0.771 176.654 177.300 0.207 0.000 1.253 650 P CA -0.275 62.928 63.100 0.172 0.000 0.800 650 P CB 2.182 33.969 31.700 0.145 0.000 0.961 651 V N 3.137 123.178 119.914 0.213 0.000 2.357 651 V HA 0.420 4.540 4.120 -0.001 0.000 0.281 651 V C 0.864 177.045 176.094 0.145 0.000 1.015 651 V CA -0.581 61.841 62.300 0.203 0.000 0.827 651 V CB 1.270 33.201 31.823 0.179 0.000 1.018 651 V HN 0.758 nan 8.190 nan 0.000 0.432 652 G N 5.805 114.677 108.800 0.119 0.000 2.370 652 G HA2 0.586 4.545 3.960 -0.001 0.000 0.272 652 G HA3 0.586 4.545 3.960 -0.001 0.000 0.272 652 G C -0.474 174.465 174.900 0.066 0.000 1.208 652 G CA -0.269 44.888 45.100 0.094 0.000 0.856 652 G HN 0.485 nan 8.290 nan 0.000 0.500 653 I N 2.063 122.674 120.570 0.068 0.000 2.382 653 I HA 0.642 4.811 4.170 -0.001 0.000 0.285 653 I C 0.699 176.851 176.117 0.058 0.000 1.007 653 I CA -0.364 60.963 61.300 0.045 0.000 1.142 653 I CB 0.058 38.085 38.000 0.044 0.000 1.289 653 I HN 0.997 nan 8.210 nan 0.000 0.453 654 G N 8.393 117.214 108.800 0.035 0.000 2.663 654 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.686 654 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.686 654 G C -2.295 172.597 174.900 -0.012 0.000 1.288 654 G CA -0.599 44.518 45.100 0.029 0.000 0.836 654 G HN 0.473 nan 8.290 nan 0.000 0.584 655 P HA 0.023 nan 4.420 nan 0.000 0.242 655 P C 0.636 177.778 177.300 -0.264 0.000 1.197 655 P CA 1.036 64.019 63.100 -0.195 0.000 0.765 655 P CB 0.037 31.573 31.700 -0.274 0.000 0.936 656 H N -0.685 118.394 119.070 0.015 0.000 2.740 656 H HA 0.335 4.890 4.556 -0.001 0.000 0.265 656 H C 0.994 176.335 175.328 0.021 0.000 0.978 656 H CA -0.193 55.865 56.048 0.016 0.000 1.198 656 H CB 0.197 29.970 29.762 0.017 0.000 1.467 656 H HN 0.101 nan 8.280 nan 0.000 0.511 657 A N 1.824 124.717 122.820 0.121 0.000 2.531 657 A HA -0.068 4.251 4.320 -0.001 0.000 0.236 657 A C 0.959 178.583 177.584 0.066 0.000 1.062 657 A CA -0.157 51.938 52.037 0.095 0.000 0.760 657 A CB 0.011 19.059 19.000 0.080 0.000 0.995 657 A HN 0.291 nan 8.150 nan 0.000 0.501 658 N N 2.869 121.605 118.700 0.061 0.000 2.971 658 N HA 0.001 4.740 4.740 -0.001 0.000 0.294 658 N C 0.854 176.368 175.510 0.007 0.000 1.210 658 N CA -0.261 52.801 53.050 0.020 0.000 1.157 658 N CB -0.223 38.263 38.487 -0.001 0.000 1.450 658 N HN 0.551 nan 8.380 nan 0.000 0.527 659 L N 1.127 122.355 121.223 0.008 0.000 2.129 659 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 659 L C 2.291 179.155 176.870 -0.010 0.000 1.087 659 L CA 1.286 56.128 54.840 0.004 0.000 0.757 659 L CB -0.835 41.224 42.059 -0.001 0.000 0.896 659 L HN 0.411 nan 8.230 nan 0.000 0.434 660 K N 0.260 120.642 120.400 -0.031 0.000 2.032 660 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 660 K C 2.069 178.636 176.600 -0.056 0.000 1.048 660 K CA 1.438 57.698 56.287 -0.045 0.000 0.927 660 K CB -0.126 32.334 32.500 -0.068 0.000 0.712 660 K HN 0.489 nan 8.250 nan 0.000 0.441 661 Q N -0.150 119.579 119.800 -0.118 0.000 2.123 661 Q HA -0.029 4.310 4.340 -0.001 0.000 0.199 661 Q C 2.291 178.347 176.000 0.093 0.000 0.966 661 Q CA 0.980 56.695 55.803 -0.147 0.000 0.845 661 Q CB -0.039 28.431 28.738 -0.447 0.000 0.907 661 Q HN 0.305 nan 8.270 nan 0.000 0.439 662 I N 1.229 121.839 120.570 0.067 0.000 2.163 662 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 662 I C 2.531 178.687 176.117 0.065 0.000 1.085 662 I CA 1.567 62.920 61.300 0.087 0.000 1.347 662 I CB -0.278 37.757 38.000 0.058 0.000 1.044 662 I HN 0.211 nan 8.210 nan 0.000 0.408 663 R N 1.329 121.851 120.500 0.037 0.000 2.148 663 R HA -0.128 4.211 4.340 -0.001 0.000 0.227 663 R C 1.815 178.140 176.300 0.043 0.000 1.103 663 R CA 1.529 57.642 56.100 0.022 0.000 0.983 663 R CB -0.969 29.334 30.300 0.005 0.000 0.874 663 R HN 0.170 nan 8.270 nan 0.000 0.451 664 L N 0.595 121.867 121.223 0.082 0.000 2.072 664 L HA 0.088 4.427 4.340 -0.001 0.000 0.205 664 L C 2.355 179.295 176.870 0.116 0.000 1.079 664 L CA 1.429 56.337 54.840 0.113 0.000 0.752 664 L CB -0.541 41.632 42.059 0.189 0.000 0.906 664 L HN 0.184 nan 8.230 nan 0.000 0.436 665 I N -0.598 120.066 120.570 0.157 0.000 2.163 665 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 665 I C 2.514 178.655 176.117 0.041 0.000 1.085 665 I CA 1.565 62.923 61.300 0.096 0.000 1.347 665 I CB -0.294 37.783 38.000 0.128 0.000 1.044 665 I HN 0.374 nan 8.210 nan 0.000 0.408 666 E N 1.131 121.350 120.200 0.031 0.000 2.204 666 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 666 E C 1.997 178.593 176.600 -0.007 0.000 0.990 666 E CA 1.191 57.586 56.400 -0.008 0.000 0.821 666 E CB 0.149 29.826 29.700 -0.038 0.000 0.750 666 E HN 0.393 nan 8.360 nan 0.000 0.477 667 K N -0.423 119.982 120.400 0.009 0.000 2.314 667 K HA -0.009 4.311 4.320 -0.001 0.000 0.198 667 K C 2.090 178.692 176.600 0.004 0.000 1.045 667 K CA 0.256 56.546 56.287 0.005 0.000 0.988 667 K CB 0.254 32.761 32.500 0.011 0.000 0.783 667 K HN 0.072 nan 8.250 nan 0.000 0.484 668 Q N -0.019 119.785 119.800 0.006 0.000 2.181 668 Q HA -0.059 4.280 4.340 -0.001 0.000 0.205 668 Q C 0.426 176.417 176.000 -0.015 0.000 0.980 668 Q CA 0.949 56.748 55.803 -0.007 0.000 0.862 668 Q CB 0.141 28.866 28.738 -0.021 0.000 0.905 668 Q HN 0.236 nan 8.270 nan 0.000 0.429 669 A N -1.100 121.713 122.820 -0.011 0.000 2.608 669 A HA 0.468 4.787 4.320 -0.001 0.000 0.292 669 A C -2.311 175.272 177.584 -0.000 0.000 1.066 669 A CA -1.133 50.897 52.037 -0.010 0.000 0.676 669 A CB 0.722 19.711 19.000 -0.019 0.000 1.277 669 A HN -0.163 nan 8.150 nan 0.000 0.413 670 P HA -0.174 nan 4.420 nan 0.000 0.208 670 P C 1.034 178.359 177.300 0.042 0.000 1.189 670 P CA 1.727 64.837 63.100 0.016 0.000 0.931 670 P CB 0.133 31.842 31.700 0.016 0.000 0.783 671 E N -0.565 119.669 120.200 0.056 0.000 2.208 671 E HA -0.193 4.156 4.350 -0.001 0.000 0.202 671 E C 0.457 177.143 176.600 0.143 0.000 1.014 671 E CA 1.018 57.486 56.400 0.112 0.000 0.819 671 E CB -1.547 28.185 29.700 0.053 0.000 0.735 671 E HN 0.320 nan 8.360 nan 0.000 0.469 672 N N 1.955 120.693 118.700 0.063 0.000 2.814 672 N HA -0.020 4.719 4.740 -0.001 0.000 0.304 672 N C -0.088 175.417 175.510 -0.008 0.000 1.211 672 N CA 0.377 53.452 53.050 0.042 0.000 1.158 672 N CB -0.016 38.479 38.487 0.013 0.000 1.458 672 N HN 0.105 nan 8.380 nan 0.000 0.519 673 K N 0.584 120.958 120.400 -0.045 0.000 2.126 673 K HA 0.631 4.951 4.320 -0.001 0.000 0.257 673 K C -0.556 175.850 176.600 -0.324 0.000 1.007 673 K CA -0.645 55.471 56.287 -0.285 0.000 0.928 673 K CB 0.700 32.805 32.500 -0.658 0.000 1.013 673 K HN 0.309 nan 8.250 nan 0.000 0.473 674 A N 2.479 125.030 122.820 -0.448 0.000 2.380 674 A HA 0.681 5.000 4.320 -0.001 0.000 0.315 674 A C -1.564 175.671 177.584 -0.582 0.000 1.101 674 A CA -0.722 51.116 52.037 -0.332 0.000 0.771 674 A CB 0.603 19.519 19.000 -0.141 0.000 1.287 674 A HN 0.603 nan 8.150 nan 0.000 0.436 675 F N 1.513 121.442 119.950 -0.036 0.000 2.513 675 F HA 0.408 4.934 4.527 -0.001 0.000 0.358 675 F C -0.090 175.694 175.800 -0.027 0.000 1.118 675 F CA -0.562 57.413 58.000 -0.042 0.000 1.037 675 F CB 2.082 41.059 39.000 -0.040 0.000 1.276 675 F HN 0.265 nan 8.300 nan 0.000 0.446 676 V N 5.576 125.548 119.914 0.096 0.000 2.406 676 V HA 0.392 4.511 4.120 -0.001 0.000 0.272 676 V C -0.165 175.961 176.094 0.053 0.000 1.043 676 V CA -0.267 62.069 62.300 0.059 0.000 0.915 676 V CB 0.940 32.775 31.823 0.019 0.000 0.988 676 V HN 0.452 nan 8.190 nan 0.000 0.466 677 L N 3.795 125.039 121.223 0.036 0.000 2.256 677 L HA 0.571 4.910 4.340 -0.001 0.000 0.261 677 L C 1.072 177.942 176.870 -0.001 0.000 1.022 677 L CA 0.064 54.908 54.840 0.007 0.000 0.828 677 L CB 1.920 43.962 42.059 -0.028 0.000 1.374 677 L HN 0.616 nan 8.230 nan 0.000 0.436 678 S N -1.970 113.723 115.700 -0.011 0.000 2.497 678 S HA 0.303 4.772 4.470 -0.001 0.000 0.221 678 S C 0.341 174.936 174.600 -0.008 0.000 1.037 678 S CA 0.448 58.642 58.200 -0.011 0.000 0.920 678 S CB 0.039 63.231 63.200 -0.014 0.000 0.800 678 S HN 0.686 nan 8.310 nan 0.000 0.505 679 S N 0.313 116.003 115.700 -0.016 0.000 2.552 679 S HA 0.427 4.897 4.470 -0.001 0.000 0.272 679 S C 0.642 175.223 174.600 -0.031 0.000 1.150 679 S CA -0.400 57.794 58.200 -0.011 0.000 0.849 679 S CB 1.193 64.389 63.200 -0.007 0.000 1.113 679 S HN 0.782 nan 8.310 nan 0.000 0.458 680 V N -1.139 118.763 119.914 -0.019 0.000 2.613 680 V HA -0.241 3.879 4.120 -0.001 0.000 0.259 680 V C 1.521 177.578 176.094 -0.062 0.000 1.099 680 V CA 2.246 64.521 62.300 -0.041 0.000 1.115 680 V CB -1.157 30.664 31.823 -0.004 0.000 0.686 680 V HN 0.854 nan 8.190 nan 0.000 0.481 681 D N 0.235 120.609 120.400 -0.043 0.000 2.097 681 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 681 D C 2.142 178.404 176.300 -0.063 0.000 0.989 681 D CA 1.563 55.538 54.000 -0.042 0.000 0.827 681 D CB -0.336 40.448 40.800 -0.027 0.000 0.966 681 D HN 0.498 nan 8.370 nan 0.000 0.456 682 E N 0.607 120.765 120.200 -0.070 0.000 2.455 682 E HA -0.105 4.244 4.350 -0.001 0.000 0.202 682 E C 2.252 178.766 176.600 -0.143 0.000 1.045 682 E CA 0.039 56.389 56.400 -0.083 0.000 0.872 682 E CB -0.112 29.548 29.700 -0.066 0.000 0.792 682 E HN 0.411 nan 8.360 nan 0.000 0.542 683 L N 0.389 121.487 121.223 -0.208 0.000 1.988 683 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 683 L C 2.571 179.308 176.870 -0.221 0.000 1.071 683 L CA 1.717 56.317 54.840 -0.400 0.000 0.744 683 L CB -0.502 41.190 42.059 -0.613 0.000 0.893 683 L HN 0.154 nan 8.230 nan 0.000 0.433 684 E N -0.185 119.980 120.200 -0.058 0.000 2.338 684 E HA -0.295 4.054 4.350 -0.001 0.000 0.197 684 E C 2.030 178.622 176.600 -0.013 0.000 1.007 684 E CA 1.009 57.430 56.400 0.035 0.000 0.849 684 E CB -0.192 29.528 29.700 0.033 0.000 0.774 684 E HN 0.524 nan 8.360 nan 0.000 0.506 685 Q N 0.176 119.949 119.800 -0.045 0.000 2.172 685 Q HA -0.077 4.262 4.340 -0.001 0.000 0.200 685 Q C 1.748 177.717 176.000 -0.050 0.000 0.964 685 Q CA 1.131 56.909 55.803 -0.041 0.000 0.855 685 Q CB 0.255 28.968 28.738 -0.040 0.000 0.918 685 Q HN 0.380 nan 8.270 nan 0.000 0.444 686 Q N -0.876 118.874 119.800 -0.084 0.000 2.247 686 Q HA 0.055 4.394 4.340 -0.001 0.000 0.211 686 Q C 1.430 177.368 176.000 -0.103 0.000 0.861 686 Q CA -0.257 55.482 55.803 -0.107 0.000 0.949 686 Q CB 0.511 29.156 28.738 -0.156 0.000 1.115 686 Q HN 0.239 nan 8.270 nan 0.000 0.507 687 R N 1.415 121.913 120.500 -0.003 0.000 2.143 687 R HA -0.251 4.089 4.340 -0.001 0.000 0.239 687 R C 0.968 177.236 176.300 -0.053 0.000 1.126 687 R CA 2.522 58.702 56.100 0.133 0.000 0.927 687 R CB -0.255 30.114 30.300 0.115 0.000 0.860 687 R HN 0.120 nan 8.270 nan 0.000 0.433 688 D N 0.103 120.431 120.400 -0.120 0.000 2.133 688 D HA -0.224 4.415 4.640 -0.001 0.000 0.192 688 D C 1.831 178.052 176.300 -0.133 0.000 1.001 688 D CA 1.652 55.536 54.000 -0.195 0.000 0.844 688 D CB -0.407 40.307 40.800 -0.143 0.000 0.944 688 D HN 0.529 nan 8.370 nan 0.000 0.447 689 E N -0.163 119.993 120.200 -0.074 0.000 2.051 689 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 689 E C 2.212 178.812 176.600 -0.000 0.000 0.991 689 E CA 0.656 57.056 56.400 -0.000 0.000 0.799 689 E CB 0.003 29.718 29.700 0.024 0.000 0.748 689 E HN 0.120 nan 8.360 nan 0.000 0.449 690 I N 0.302 120.736 120.570 -0.225 0.000 2.113 690 I HA -0.254 3.915 4.170 -0.001 0.000 0.238 690 I C 2.452 178.595 176.117 0.042 0.000 1.070 690 I CA 0.832 61.974 61.300 -0.264 0.000 1.332 690 I CB -0.779 36.991 38.000 -0.382 0.000 1.044 690 I HN 0.040 nan 8.210 nan 0.000 0.402 691 V N -0.654 119.234 119.914 -0.042 0.000 2.407 691 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 691 V C 2.650 178.766 176.094 0.036 0.000 1.055 691 V CA 2.301 64.567 62.300 -0.057 0.000 1.049 691 V CB -0.188 31.476 31.823 -0.266 0.000 0.662 691 V HN 0.535 nan 8.190 nan 0.000 0.455 692 S N -1.776 113.931 115.700 0.012 0.000 2.402 692 S HA -0.206 4.264 4.470 -0.001 0.000 0.229 692 S C 1.870 176.593 174.600 0.206 0.000 1.021 692 S CA 1.664 59.989 58.200 0.208 0.000 0.974 692 S CB -0.425 62.882 63.200 0.178 0.000 0.800 692 S HN 0.778 nan 8.310 nan 0.000 0.484 693 Y N 1.928 122.306 120.300 0.129 0.000 2.220 693 Y HA 0.052 4.602 4.550 -0.001 0.000 0.291 693 Y C 1.788 177.769 175.900 0.136 0.000 1.129 693 Y CA 1.462 59.657 58.100 0.158 0.000 1.161 693 Y CB -0.308 38.308 38.460 0.260 0.000 0.997 693 Y HN 0.223 nan 8.280 nan 0.000 0.522 694 L N -1.313 119.968 121.223 0.097 0.000 2.005 694 L HA -0.237 4.102 4.340 -0.001 0.000 0.207 694 L C 2.806 179.664 176.870 -0.020 0.000 1.072 694 L CA 1.362 56.215 54.840 0.021 0.000 0.744 694 L CB -1.199 40.909 42.059 0.081 0.000 0.895 694 L HN 0.364 nan 8.230 nan 0.000 0.433 695 c N 0.507 119.151 118.600 0.072 0.000 2.413 695 c HA -0.223 4.346 4.570 -0.001 0.000 0.276 695 c C 2.400 176.492 174.090 0.004 0.000 1.248 695 c CA 1.455 57.833 56.329 0.081 0.000 1.742 695 c CB -0.774 41.871 42.510 0.224 0.000 2.017 695 c HN 0.535 nan 8.230 nan 0.000 0.481 696 D N -0.354 120.034 120.400 -0.021 0.000 2.378 696 D HA -0.024 4.615 4.640 -0.001 0.000 0.227 696 D C 1.447 177.670 176.300 -0.128 0.000 1.012 696 D CA 0.440 54.403 54.000 -0.062 0.000 0.905 696 D CB -0.200 40.572 40.800 -0.046 0.000 0.895 696 D HN 0.391 nan 8.370 nan 0.000 0.532 697 L N -0.362 120.759 121.223 -0.171 0.000 2.607 697 L HA 0.397 4.736 4.340 -0.001 0.000 0.228 697 L C 0.540 177.355 176.870 -0.092 0.000 1.123 697 L CA -0.030 54.705 54.840 -0.175 0.000 0.890 697 L CB -0.075 41.843 42.059 -0.235 0.000 1.103 697 L HN -0.089 nan 8.230 nan 0.000 0.468 698 A N -0.102 122.681 122.820 -0.061 0.000 2.311 698 A HA 0.786 5.106 4.320 -0.001 0.000 0.334 698 A C -2.526 175.044 177.584 -0.023 0.000 1.139 698 A CA -1.285 50.733 52.037 -0.033 0.000 0.830 698 A CB 0.426 19.420 19.000 -0.011 0.000 1.234 698 A HN -0.032 nan 8.150 nan 0.000 0.483 699 P HA 0.300 nan 4.420 nan 0.000 0.281 699 P C -0.675 176.629 177.300 0.008 0.000 1.249 699 P CA -0.203 62.890 63.100 -0.011 0.000 0.810 699 P CB 1.065 32.753 31.700 -0.020 0.000 1.008 700 E N 0.145 120.353 120.200 0.013 0.000 2.314 700 E HA 0.444 4.793 4.350 -0.001 0.000 0.262 700 E C 0.005 176.623 176.600 0.031 0.000 1.093 700 E CA -0.878 55.549 56.400 0.044 0.000 0.908 700 E CB 0.806 30.529 29.700 0.037 0.000 1.091 700 E HN 0.477 nan 8.360 nan 0.000 0.425 701 A N 3.089 125.948 122.820 0.065 0.000 2.492 701 A HA 0.103 4.422 4.320 -0.001 0.000 0.254 701 A C -1.398 176.179 177.584 -0.012 0.000 1.091 701 A CA -1.056 50.965 52.037 -0.026 0.000 0.768 701 A CB -0.139 18.820 19.000 -0.068 0.000 1.028 701 A HN 0.462 nan 8.150 nan 0.000 0.498 702 P HA -0.144 nan 4.420 nan 0.000 0.222 702 P C -1.228 176.063 177.300 -0.015 0.000 1.142 702 P CA 1.176 64.260 63.100 -0.027 0.000 0.788 702 P CB -0.785 30.891 31.700 -0.041 0.000 0.767 703 P HA 0.014 nan 4.420 nan 0.000 0.206 703 P C -0.549 176.765 177.300 0.023 0.000 1.212 703 P CA 1.301 64.403 63.100 0.003 0.000 0.919 703 P CB -1.990 29.711 31.700 0.001 0.000 0.755 704 P HA 0.092 nan 4.420 nan 0.000 0.221 704 P C 0.098 177.466 177.300 0.112 0.000 1.150 704 P CA 2.001 65.159 63.100 0.098 0.000 0.800 704 P CB -0.165 31.600 31.700 0.108 0.000 0.787 705 T N 0.000 114.599 114.554 0.076 0.000 3.816 705 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 705 T CA 0.000 nan 62.100 nan 0.000 1.349 705 T CB 0.000 nan 68.868 nan 0.000 0.612 705 T HN 0.000 nan 8.240 nan 0.000 0.658