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 2pnl_1_D DATA FIRST_RESID 514 DATA SEQUENCE GKFSRALKNR LESANYEEVE LPPPSKGVIV PVVHTVKSAP GEAFGSLAII DATA SEQUENCE IPGEYPELLD ANQQVLSHFA NDTGSVWGIG EDIPFEGDNX CYTALPLKEI DATA SEQUENCE KRNGNIVVEK IFAGPIXGPS AQLGLSLLVN DIEDGVPRXV FTGEIADDEE DATA SEQUENCE TIIPICGVDI AAIAAHEQGL PLIGNQPGVD EEVRNTSLAA HLIQTGTLPV DATA SEQUENCE QRA 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 514 G HA2 0.000 nan 3.960 nan 0.000 0.244 514 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 514 G C 0.000 174.937 174.900 0.061 0.000 0.946 514 G CA 0.000 45.123 45.100 0.038 0.000 0.502 515 K N 0.393 120.837 120.400 0.073 0.000 2.345 515 K HA 0.496 4.816 4.320 0.000 0.000 0.255 515 K C -0.375 176.311 176.600 0.143 0.000 0.934 515 K CA -0.907 55.443 56.287 0.106 0.000 0.801 515 K CB 2.114 34.663 32.500 0.081 0.000 1.137 515 K HN 0.477 nan 8.250 nan 0.000 0.424 516 F N 2.217 122.203 119.950 0.060 0.000 2.568 516 F HA -0.156 4.371 4.527 0.000 0.000 0.394 516 F C 0.119 175.967 175.800 0.079 0.000 1.032 516 F CA 1.200 59.250 58.000 0.084 0.000 1.242 516 F CB 0.486 39.527 39.000 0.068 0.000 0.966 516 F HN 0.267 nan 8.300 nan 0.000 0.560 517 S N 6.229 121.525 115.700 -0.675 0.000 2.774 517 S HA 0.288 4.758 4.470 0.000 0.000 0.297 517 S C 0.608 174.698 174.600 -0.851 0.000 1.143 517 S CA -0.844 57.031 58.200 -0.541 0.000 1.090 517 S CB 1.025 64.099 63.200 -0.210 0.000 1.019 517 S HN 0.874 nan 8.310 nan 0.000 0.482 518 R N 3.953 124.010 120.500 -0.738 0.000 2.148 518 R HA 0.086 4.426 4.340 0.000 0.000 0.223 518 R C 1.914 178.042 176.300 -0.286 0.000 1.088 518 R CA 1.778 57.622 56.100 -0.425 0.000 0.985 518 R CB -0.356 29.933 30.300 -0.018 0.000 0.880 518 R HN 0.648 nan 8.270 nan 0.000 0.451 519 A N 1.333 124.022 122.820 -0.218 0.000 1.873 519 A HA -0.136 4.185 4.320 0.000 0.000 0.215 519 A C 2.148 179.619 177.584 -0.189 0.000 1.186 519 A CA 1.205 53.148 52.037 -0.157 0.000 0.616 519 A CB -0.729 18.213 19.000 -0.097 0.000 0.823 519 A HN 0.418 nan 8.150 nan 0.000 0.442 520 L N -0.395 120.709 121.223 -0.198 0.000 2.013 520 L HA -0.259 4.081 4.340 0.000 0.000 0.212 520 L C 2.655 179.266 176.870 -0.432 0.000 1.073 520 L CA 2.527 57.270 54.840 -0.160 0.000 0.753 520 L CB -0.410 41.650 42.059 0.002 0.000 0.890 520 L HN 0.598 nan 8.230 nan 0.000 0.432 521 K N -0.153 119.739 120.400 -0.847 0.000 2.032 521 K HA -0.242 4.078 4.320 0.000 0.000 0.209 521 K C 1.808 177.960 176.600 -0.746 0.000 1.048 521 K CA 2.042 57.393 56.287 -1.558 0.000 0.927 521 K CB -0.049 31.806 32.500 -1.075 0.000 0.712 521 K HN 0.276 nan 8.250 nan 0.000 0.441 522 N N 0.682 119.138 118.700 -0.408 0.000 2.058 522 N HA -0.145 4.595 4.740 0.000 0.000 0.191 522 N C 1.775 177.186 175.510 -0.165 0.000 1.037 522 N CA 1.164 54.081 53.050 -0.221 0.000 0.848 522 N CB -0.275 38.125 38.487 -0.145 0.000 1.021 522 N HN 0.198 nan 8.380 nan 0.000 0.422 523 R N 0.576 120.985 120.500 -0.151 0.000 2.097 523 R HA -0.083 4.257 4.340 0.000 0.000 0.236 523 R C 2.145 178.418 176.300 -0.045 0.000 1.135 523 R CA 1.265 57.317 56.100 -0.079 0.000 0.934 523 R CB -0.473 29.792 30.300 -0.057 0.000 0.846 523 R HN 0.219 nan 8.270 nan 0.000 0.431 524 L N 0.256 121.454 121.223 -0.041 0.000 2.046 524 L HA -0.157 4.183 4.340 0.000 0.000 0.208 524 L C 2.119 179.023 176.870 0.057 0.000 1.077 524 L CA 1.483 56.363 54.840 0.067 0.000 0.747 524 L CB -0.526 41.672 42.059 0.232 0.000 0.896 524 L HN 0.335 nan 8.230 nan 0.000 0.432 525 E N 0.018 120.200 120.200 -0.030 0.000 2.418 525 E HA -0.118 4.232 4.350 0.000 0.000 0.197 525 E C 2.126 178.731 176.600 0.008 0.000 1.026 525 E CA 1.016 57.415 56.400 -0.001 0.000 0.862 525 E CB 0.030 29.701 29.700 -0.048 0.000 0.799 525 E HN 0.523 nan 8.360 nan 0.000 0.518 526 S N 0.721 116.414 115.700 -0.011 0.000 2.465 526 S HA -0.108 4.362 4.470 0.000 0.000 0.241 526 S C 2.019 176.631 174.600 0.019 0.000 1.000 526 S CA 0.868 59.066 58.200 -0.003 0.000 0.964 526 S CB -0.016 63.171 63.200 -0.021 0.000 0.763 526 S HN 0.272 nan 8.310 nan 0.000 0.512 527 A N 1.559 124.407 122.820 0.047 0.000 2.147 527 A HA 0.233 4.553 4.320 0.000 0.000 0.211 527 A C 0.813 178.511 177.584 0.190 0.000 1.160 527 A CA -0.395 51.681 52.037 0.064 0.000 0.781 527 A CB -0.487 18.548 19.000 0.058 0.000 0.842 527 A HN 0.608 nan 8.150 nan 0.000 0.475 528 N N -0.010 118.803 118.700 0.188 0.000 2.353 528 N HA 0.301 5.042 4.740 0.000 0.000 0.248 528 N C -0.651 175.027 175.510 0.280 0.000 1.240 528 N CA 1.189 54.371 53.050 0.220 0.000 0.862 528 N CB 0.154 38.699 38.487 0.097 0.000 1.086 528 N HN 0.625 nan 8.380 nan 0.000 0.453 529 Y N -2.670 117.646 120.300 0.027 0.000 2.725 529 Y HA 0.288 4.838 4.550 0.000 0.000 0.333 529 Y C -0.746 175.164 175.900 0.017 0.000 1.242 529 Y CA -1.279 56.830 58.100 0.015 0.000 1.059 529 Y CB 0.722 39.186 38.460 0.007 0.000 1.306 529 Y HN 0.519 nan 8.280 nan 0.000 0.454 530 E N 0.370 120.611 120.200 0.069 0.000 2.210 530 E HA -0.270 4.080 4.350 0.000 0.000 0.201 530 E C -0.649 175.906 176.600 -0.074 0.000 1.339 530 E CA 1.132 57.520 56.400 -0.019 0.000 0.699 530 E CB -0.623 29.054 29.700 -0.039 0.000 1.126 530 E HN 0.613 nan 8.360 nan 0.000 0.355 531 E N 1.033 121.211 120.200 -0.037 0.000 2.415 531 E HA 0.165 4.515 4.350 0.000 0.000 0.260 531 E C -0.581 175.999 176.600 -0.033 0.000 1.016 531 E CA -0.013 56.366 56.400 -0.036 0.000 0.924 531 E CB 0.895 30.587 29.700 -0.014 0.000 0.961 531 E HN 0.120 nan 8.360 nan 0.000 0.459 532 V N 3.874 123.761 119.914 -0.045 0.000 3.046 532 V HA 0.412 4.532 4.120 0.000 0.000 0.316 532 V C -0.994 175.072 176.094 -0.046 0.000 1.104 532 V CA -0.641 61.631 62.300 -0.046 0.000 1.006 532 V CB 2.107 33.893 31.823 -0.062 0.000 1.058 532 V HN 0.853 nan 8.190 nan 0.000 0.440 533 E N 2.953 123.126 120.200 -0.045 0.000 2.187 533 E HA 0.574 4.924 4.350 0.000 0.000 0.268 533 E C -1.508 175.057 176.600 -0.059 0.000 0.896 533 E CA -0.549 55.825 56.400 -0.043 0.000 0.766 533 E CB 1.702 31.385 29.700 -0.028 0.000 1.142 533 E HN 0.605 nan 8.360 nan 0.000 0.408 534 L N 4.669 125.851 121.223 -0.068 0.000 2.313 534 L HA 0.598 4.938 4.340 0.000 0.000 0.268 534 L C -2.042 174.798 176.870 -0.051 0.000 1.010 534 L CA -2.272 52.517 54.840 -0.085 0.000 0.814 534 L CB 1.375 43.350 42.059 -0.140 0.000 1.304 534 L HN 0.457 nan 8.230 nan 0.000 0.441 535 P HA 0.133 nan 4.420 nan 0.000 0.274 535 P C -2.674 174.619 177.300 -0.012 0.000 1.260 535 P CA -1.391 61.697 63.100 -0.020 0.000 0.793 535 P CB -0.713 30.979 31.700 -0.013 0.000 1.048 536 P HA 0.090 nan 4.420 nan 0.000 0.264 536 P C -2.040 175.277 177.300 0.028 0.000 1.193 536 P CA -0.642 62.468 63.100 0.017 0.000 0.763 536 P CB -1.140 30.573 31.700 0.021 0.000 0.810 537 P HA -0.022 nan 4.420 nan 0.000 0.270 537 P C 1.250 178.595 177.300 0.076 0.000 1.223 537 P CA -0.051 63.092 63.100 0.072 0.000 0.785 537 P CB 0.425 32.184 31.700 0.098 0.000 0.923 538 S N 1.739 117.491 115.700 0.087 0.000 2.365 538 S HA -0.180 4.290 4.470 0.000 0.000 0.225 538 S C 0.812 175.461 174.600 0.083 0.000 1.039 538 S CA 1.158 59.403 58.200 0.076 0.000 1.033 538 S CB -0.644 62.601 63.200 0.075 0.000 0.887 538 S HN 0.747 nan 8.310 nan 0.000 0.447 539 K N -1.029 119.438 120.400 0.111 0.000 2.466 539 K HA 0.768 5.088 4.320 0.000 0.000 0.277 539 K C -0.405 176.276 176.600 0.135 0.000 1.039 539 K CA -0.852 55.502 56.287 0.112 0.000 0.904 539 K CB 1.284 33.853 32.500 0.115 0.000 1.506 539 K HN 0.359 nan 8.250 nan 0.000 0.441 540 G N -0.364 108.507 108.800 0.118 0.000 2.368 540 G HA2 0.449 4.409 3.960 0.000 0.000 0.293 540 G HA3 0.449 4.409 3.960 0.000 0.000 0.293 540 G C -2.165 172.795 174.900 0.100 0.000 1.467 540 G CA -0.485 44.686 45.100 0.118 0.000 0.804 540 G HN 0.476 nan 8.290 nan 0.000 0.535 541 V N 0.263 120.236 119.914 0.098 0.000 2.888 541 V HA 0.722 4.842 4.120 0.000 0.000 0.309 541 V C -0.910 175.273 176.094 0.149 0.000 1.114 541 V CA -0.848 61.536 62.300 0.139 0.000 0.940 541 V CB 1.879 33.747 31.823 0.076 0.000 1.021 541 V HN 0.701 nan 8.190 nan 0.000 0.426 542 I N 6.251 126.939 120.570 0.196 0.000 2.377 542 I HA 0.674 4.844 4.170 0.000 0.000 0.293 542 I C -0.340 175.866 176.117 0.148 0.000 0.987 542 I CA -0.755 60.623 61.300 0.131 0.000 1.185 542 I CB 1.823 39.869 38.000 0.076 0.000 1.341 542 I HN 0.529 nan 8.210 nan 0.000 0.455 543 V N 4.425 124.398 119.914 0.099 0.000 3.001 543 V HA 0.791 4.911 4.120 0.000 0.000 0.314 543 V C -2.888 173.226 176.094 0.033 0.000 1.099 543 V CA -2.254 60.096 62.300 0.083 0.000 0.989 543 V CB 2.092 33.962 31.823 0.079 0.000 1.040 543 V HN 0.505 nan 8.190 nan 0.000 0.434 544 P HA 0.638 nan 4.420 nan 0.000 0.290 544 P C -1.252 176.013 177.300 -0.058 0.000 1.283 544 P CA -0.705 62.383 63.100 -0.020 0.000 0.869 544 P CB 2.097 33.776 31.700 -0.035 0.000 1.100 545 V N 1.965 121.815 119.914 -0.107 0.000 2.709 545 V HA 0.351 4.471 4.120 0.000 0.000 0.308 545 V C -0.045 175.798 176.094 -0.418 0.000 1.062 545 V CA -0.830 61.322 62.300 -0.248 0.000 0.901 545 V CB 2.371 34.030 31.823 -0.273 0.000 1.003 545 V HN 0.254 nan 8.190 nan 0.000 0.425 546 V N 3.829 123.482 119.914 -0.434 0.000 2.435 546 V HA 0.499 4.619 4.120 0.000 0.000 0.290 546 V C -0.502 175.227 176.094 -0.608 0.000 1.030 546 V CA -0.645 61.395 62.300 -0.433 0.000 0.881 546 V CB 1.368 33.070 31.823 -0.201 0.000 0.983 546 V HN 0.812 nan 8.190 nan 0.000 0.445 547 H N 3.084 121.890 119.070 -0.439 0.000 2.476 547 H HA 0.654 5.210 4.556 0.000 0.000 0.328 547 H C 0.102 175.225 175.328 -0.341 0.000 1.073 547 H CA -0.221 55.523 56.048 -0.507 0.000 1.229 547 H CB 2.109 31.239 29.762 -1.054 0.000 1.432 547 H HN 0.829 nan 8.280 nan 0.000 0.477 548 T N -0.462 114.053 114.554 -0.066 0.000 2.887 548 T HA 0.608 4.958 4.350 0.000 0.000 0.292 548 T C -0.641 174.076 174.700 0.030 0.000 1.087 548 T CA -1.008 61.090 62.100 -0.005 0.000 1.009 548 T CB 1.970 70.828 68.868 -0.017 0.000 1.203 548 T HN 0.317 nan 8.240 nan 0.000 0.518 549 V N 0.686 120.627 119.914 0.044 0.000 2.777 549 V HA 0.654 4.774 4.120 0.000 0.000 0.306 549 V C 1.147 177.260 176.094 0.032 0.000 1.112 549 V CA 0.136 62.462 62.300 0.042 0.000 0.917 549 V CB 1.429 33.292 31.823 0.068 0.000 1.018 549 V HN 1.319 nan 8.190 nan 0.000 0.426 550 K N 2.839 123.252 120.400 0.022 0.000 2.189 550 K HA -0.203 4.117 4.320 0.000 0.000 0.207 550 K C 1.737 178.349 176.600 0.020 0.000 1.046 550 K CA 2.646 58.943 56.287 0.017 0.000 0.928 550 K CB -1.021 31.486 32.500 0.013 0.000 0.720 550 K HN 1.393 nan 8.250 nan 0.000 0.458 551 S N -1.331 114.385 115.700 0.027 0.000 2.528 551 S HA 0.497 4.967 4.470 0.000 0.000 0.219 551 S C 1.218 175.833 174.600 0.026 0.000 0.985 551 S CA 0.276 58.491 58.200 0.025 0.000 0.914 551 S CB 0.257 63.475 63.200 0.029 0.000 0.776 551 S HN 0.853 nan 8.310 nan 0.000 0.526 552 A N 3.290 126.129 122.820 0.031 0.000 3.056 552 A HA 0.617 4.937 4.320 0.000 0.000 0.328 552 A C -2.756 174.845 177.584 0.028 0.000 1.233 552 A CA -1.674 50.380 52.037 0.030 0.000 0.965 552 A CB 0.174 19.198 19.000 0.041 0.000 1.123 552 A HN 0.361 nan 8.150 nan 0.000 0.502 553 P HA 0.383 nan 4.420 nan 0.000 0.278 553 P C 0.944 178.255 177.300 0.018 0.000 1.238 553 P CA 1.137 64.248 63.100 0.018 0.000 0.794 553 P CB 1.278 32.986 31.700 0.014 0.000 0.955 554 G N 1.033 109.844 108.800 0.019 0.000 2.184 554 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 554 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 554 G C -0.143 174.774 174.900 0.027 0.000 0.975 554 G CA 0.065 45.178 45.100 0.022 0.000 0.642 554 G HN 0.625 nan 8.290 nan 0.000 0.536 555 E N -0.267 119.951 120.200 0.029 0.000 2.227 555 E HA 0.785 5.135 4.350 0.000 0.000 0.268 555 E C 0.018 176.654 176.600 0.059 0.000 0.907 555 E CA -0.216 56.205 56.400 0.035 0.000 0.786 555 E CB 2.142 31.858 29.700 0.026 0.000 1.191 555 E HN 1.059 nan 8.360 nan 0.000 0.411 556 A N 1.757 124.626 122.820 0.082 0.000 2.608 556 A HA 0.730 5.050 4.320 0.000 0.000 0.292 556 A C -1.706 176.015 177.584 0.228 0.000 1.066 556 A CA -0.811 51.294 52.037 0.112 0.000 0.676 556 A CB 0.808 19.839 19.000 0.051 0.000 1.277 556 A HN 0.610 nan 8.150 nan 0.000 0.413 557 F N -1.169 118.821 119.950 0.067 0.000 2.745 557 F HA 0.919 5.446 4.527 0.000 0.000 0.316 557 F C 0.100 176.032 175.800 0.220 0.000 1.155 557 F CA -0.531 57.566 58.000 0.163 0.000 0.937 557 F CB 1.036 40.072 39.000 0.059 0.000 1.361 557 F HN 1.081 nan 8.300 nan 0.000 0.472 558 G N -0.195 108.824 108.800 0.365 0.000 2.569 558 G HA2 0.676 4.636 3.960 0.000 0.000 0.300 558 G HA3 0.676 4.636 3.960 0.000 0.000 0.300 558 G C -1.601 173.481 174.900 0.302 0.000 1.269 558 G CA -0.406 44.787 45.100 0.155 0.000 0.959 558 G HN 1.250 nan 8.290 nan 0.000 0.478 559 S N -0.933 114.886 115.700 0.199 0.000 2.880 559 S HA 0.786 5.256 4.470 0.000 0.000 0.308 559 S C -1.141 173.525 174.600 0.110 0.000 1.195 559 S CA -0.883 57.449 58.200 0.220 0.000 0.866 559 S CB 1.140 64.544 63.200 0.341 0.000 1.254 559 S HN 0.591 nan 8.310 nan 0.000 0.571 560 L N 0.672 121.956 121.223 0.101 0.000 2.362 560 L HA 0.862 5.202 4.340 0.000 0.000 0.271 560 L C -0.291 176.622 176.870 0.070 0.000 1.002 560 L CA -1.006 53.871 54.840 0.063 0.000 0.818 560 L CB 1.936 44.025 42.059 0.050 0.000 1.298 560 L HN 0.995 nan 8.230 nan 0.000 0.420 561 A N 3.271 126.125 122.820 0.057 0.000 2.374 561 A HA 0.805 5.125 4.320 0.000 0.000 0.317 561 A C -1.176 176.448 177.584 0.066 0.000 1.094 561 A CA -0.497 51.577 52.037 0.062 0.000 0.765 561 A CB 1.822 20.854 19.000 0.054 0.000 1.268 561 A HN 0.705 nan 8.150 nan 0.000 0.438 562 I N 1.583 122.197 120.570 0.073 0.000 2.530 562 I HA 0.605 4.776 4.170 0.000 0.000 0.297 562 I C -1.433 174.745 176.117 0.102 0.000 1.011 562 I CA -1.273 60.077 61.300 0.084 0.000 1.107 562 I CB 1.496 39.542 38.000 0.077 0.000 1.285 562 I HN 0.570 nan 8.210 nan 0.000 0.436 563 I N 8.370 129.004 120.570 0.106 0.000 2.354 563 I HA 0.388 4.558 4.170 0.000 0.000 0.286 563 I C -0.336 175.891 176.117 0.184 0.000 1.007 563 I CA -0.436 60.940 61.300 0.126 0.000 1.167 563 I CB 1.175 39.205 38.000 0.050 0.000 1.320 563 I HN 0.397 nan 8.210 nan 0.000 0.458 564 I N 4.059 124.799 120.570 0.283 0.000 2.740 564 I HA 0.727 4.897 4.170 0.000 0.000 0.303 564 I C -2.779 173.629 176.117 0.485 0.000 1.044 564 I CA -2.806 58.695 61.300 0.335 0.000 1.064 564 I CB 1.907 40.056 38.000 0.248 0.000 1.249 564 I HN 0.170 nan 8.210 nan 0.000 0.433 565 P HA 0.361 nan 4.420 nan 0.000 0.271 565 P C 0.078 177.425 177.300 0.078 0.000 1.216 565 P CA 0.713 63.874 63.100 0.102 0.000 0.771 565 P CB 0.686 32.422 31.700 0.061 0.000 0.864 566 G N 2.265 110.986 108.800 -0.132 0.000 2.612 566 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 566 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 566 G C -1.408 173.235 174.900 -0.428 0.000 1.274 566 G CA -0.884 44.051 45.100 -0.274 0.000 0.849 566 G HN 0.485 nan 8.290 nan 0.000 0.595 567 E N 0.149 119.994 120.200 -0.592 0.000 2.081 567 E HA 0.500 4.850 4.350 0.000 0.000 0.276 567 E C -1.130 174.947 176.600 -0.872 0.000 0.950 567 E CA -0.479 55.642 56.400 -0.465 0.000 0.776 567 E CB 1.013 30.646 29.700 -0.111 0.000 1.094 567 E HN 0.452 nan 8.360 nan 0.000 0.402 568 Y N 2.610 122.799 120.300 -0.185 0.000 2.516 568 Y HA 0.207 4.757 4.550 0.000 0.000 0.341 568 Y C -1.719 173.992 175.900 -0.315 0.000 0.912 568 Y CA -2.350 55.629 58.100 -0.203 0.000 1.167 568 Y CB 0.299 38.708 38.460 -0.085 0.000 1.195 568 Y HN 0.520 nan 8.280 nan 0.000 0.610 569 P HA -0.168 nan 4.420 nan 0.000 0.219 569 P C 0.446 177.586 177.300 -0.267 0.000 1.146 569 P CA 1.442 64.187 63.100 -0.591 0.000 0.808 569 P CB 0.439 31.342 31.700 -1.328 0.000 0.779 570 E N 0.065 120.147 120.200 -0.197 0.000 2.338 570 E HA -0.074 4.276 4.350 0.000 0.000 0.197 570 E C 1.807 178.379 176.600 -0.048 0.000 1.007 570 E CA 0.671 57.016 56.400 -0.092 0.000 0.849 570 E CB -1.017 28.647 29.700 -0.060 0.000 0.774 570 E HN 0.318 nan 8.360 nan 0.000 0.506 571 L N 0.226 121.430 121.223 -0.031 0.000 2.591 571 L HA 0.187 4.527 4.340 0.000 0.000 0.228 571 L C 0.261 177.103 176.870 -0.047 0.000 1.133 571 L CA -0.060 54.759 54.840 -0.035 0.000 0.880 571 L CB -0.085 41.959 42.059 -0.025 0.000 1.033 571 L HN 0.089 nan 8.230 nan 0.000 0.450 572 L N -0.443 120.758 121.223 -0.036 0.000 2.331 572 L HA 0.292 4.632 4.340 0.000 0.000 0.275 572 L C -0.080 176.788 176.870 -0.003 0.000 1.022 572 L CA -0.780 54.050 54.840 -0.018 0.000 0.812 572 L CB 1.816 43.886 42.059 0.019 0.000 1.257 572 L HN -0.096 nan 8.230 nan 0.000 0.435 573 D N 1.011 121.420 120.400 0.016 0.000 2.472 573 D HA 0.078 4.718 4.640 0.000 0.000 0.237 573 D C 0.975 177.337 176.300 0.104 0.000 1.141 573 D CA 0.624 54.697 54.000 0.121 0.000 0.875 573 D CB 1.420 42.331 40.800 0.185 0.000 1.192 573 D HN 0.617 nan 8.370 nan 0.000 0.450 574 A N 3.629 126.527 122.820 0.129 0.000 1.940 574 A HA -0.252 4.068 4.320 0.000 0.000 0.219 574 A C 1.760 179.393 177.584 0.081 0.000 1.176 574 A CA 1.711 53.805 52.037 0.095 0.000 0.631 574 A CB -0.766 18.294 19.000 0.100 0.000 0.814 574 A HN 0.846 nan 8.150 nan 0.000 0.446 575 N N -0.547 118.194 118.700 0.067 0.000 2.513 575 N HA -0.148 4.592 4.740 0.000 0.000 0.187 575 N C 1.348 176.868 175.510 0.017 0.000 1.056 575 N CA 1.213 54.272 53.050 0.014 0.000 0.907 575 N CB -0.105 38.337 38.487 -0.075 0.000 0.954 575 N HN 0.669 nan 8.380 nan 0.000 0.445 576 Q N -0.239 119.590 119.800 0.048 0.000 2.217 576 Q HA 0.162 4.502 4.340 0.000 0.000 0.217 576 Q C -0.252 175.824 176.000 0.127 0.000 0.844 576 Q CA -0.051 55.790 55.803 0.064 0.000 0.957 576 Q CB 0.741 29.514 28.738 0.057 0.000 1.127 576 Q HN 0.337 nan 8.270 nan 0.000 0.503 577 Q N 0.899 120.786 119.800 0.144 0.000 3.026 577 Q HA 0.198 4.538 4.340 0.000 0.000 0.258 577 Q C -1.155 175.064 176.000 0.364 0.000 1.388 577 Q CA -0.004 55.950 55.803 0.253 0.000 1.000 577 Q CB 0.545 29.355 28.738 0.121 0.000 1.634 577 Q HN -0.028 nan 8.270 nan 0.000 0.571 578 V N 2.249 122.349 119.914 0.311 0.000 2.588 578 V HA 0.324 4.444 4.120 0.000 0.000 0.304 578 V C -1.008 175.007 176.094 -0.132 0.000 1.042 578 V CA -0.936 61.416 62.300 0.087 0.000 0.877 578 V CB 2.123 33.959 31.823 0.021 0.000 0.996 578 V HN 0.407 nan 8.190 nan 0.000 0.425 579 L N 5.122 126.057 121.223 -0.479 0.000 2.282 579 L HA 0.686 5.026 4.340 0.000 0.000 0.288 579 L C 0.101 176.553 176.870 -0.697 0.000 1.033 579 L CA 0.844 55.153 54.840 -0.885 0.000 0.807 579 L CB 1.556 42.880 42.059 -1.225 0.000 1.209 579 L HN 0.671 nan 8.230 nan 0.000 0.423 580 S N 2.682 117.973 115.700 -0.682 0.000 2.607 580 S HA 0.650 5.120 4.470 0.000 0.000 0.303 580 S C -1.186 172.963 174.600 -0.751 0.000 1.086 580 S CA -0.491 57.342 58.200 -0.612 0.000 0.995 580 S CB 1.159 64.130 63.200 -0.382 0.000 1.084 580 S HN 0.692 nan 8.310 nan 0.000 0.507 581 H N -0.117 118.784 119.070 -0.281 0.000 2.495 581 H HA 0.454 5.010 4.556 0.000 0.000 0.348 581 H C -0.924 174.246 175.328 -0.264 0.000 1.113 581 H CA -0.520 55.395 56.048 -0.222 0.000 1.195 581 H CB 0.811 30.497 29.762 -0.127 0.000 1.521 581 H HN 0.425 nan 8.280 nan 0.000 0.509 582 F N 1.434 121.386 119.950 0.004 0.000 2.459 582 F HA 0.278 4.805 4.527 0.000 0.000 0.346 582 F C 1.161 176.941 175.800 -0.032 0.000 1.128 582 F CA -0.446 57.516 58.000 -0.064 0.000 1.268 582 F CB 0.572 39.567 39.000 -0.009 0.000 1.161 582 F HN 0.617 nan 8.300 nan 0.000 0.583 583 A N 3.931 126.843 122.820 0.154 0.000 2.609 583 A HA 0.082 4.402 4.320 0.000 0.000 0.232 583 A C 0.789 178.428 177.584 0.092 0.000 1.041 583 A CA 0.077 52.168 52.037 0.090 0.000 0.753 583 A CB -0.321 18.733 19.000 0.090 0.000 0.966 583 A HN 0.994 nan 8.150 nan 0.000 0.510 584 N N 0.072 118.800 118.700 0.046 0.000 1.210 584 N HA -0.225 4.515 4.740 0.000 0.000 0.127 584 N C -0.255 175.267 175.510 0.020 0.000 0.844 584 N CA 1.574 54.639 53.050 0.026 0.000 0.899 584 N CB -0.831 37.674 38.487 0.029 0.000 1.086 584 N HN 0.943 nan 8.380 nan 0.000 0.588 585 D N 0.735 121.147 120.400 0.019 0.000 2.517 585 D HA 0.412 5.052 4.640 0.000 0.000 0.301 585 D C -0.193 176.130 176.300 0.039 0.000 1.202 585 D CA 0.126 54.134 54.000 0.014 0.000 0.910 585 D CB -0.241 40.552 40.800 -0.012 0.000 1.021 585 D HN 0.496 nan 8.370 nan 0.000 0.499 586 T N -0.828 113.775 114.554 0.082 0.000 3.252 586 T HA 0.607 4.957 4.350 0.000 0.000 0.286 586 T C 0.827 175.579 174.700 0.086 0.000 1.013 586 T CA -0.068 62.064 62.100 0.054 0.000 0.914 586 T CB 0.478 69.352 68.868 0.010 0.000 1.131 586 T HN 0.412 nan 8.240 nan 0.000 0.529 587 G N 1.056 109.966 108.800 0.183 0.000 2.434 587 G HA2 0.333 4.293 3.960 0.000 0.000 0.671 587 G HA3 0.333 4.293 3.960 0.000 0.000 0.671 587 G C -0.721 174.460 174.900 0.467 0.000 1.280 587 G CA -0.475 44.784 45.100 0.266 0.000 0.975 587 G HN 1.351 nan 8.290 nan 0.000 0.510 588 S N -2.424 113.510 115.700 0.390 0.000 2.611 588 S HA 0.793 5.263 4.470 0.000 0.000 0.268 588 S C -1.147 173.477 174.600 0.041 0.000 1.156 588 S CA -0.315 57.941 58.200 0.093 0.000 0.817 588 S CB 1.981 65.077 63.200 -0.174 0.000 1.122 588 S HN 1.844 nan 8.310 nan 0.000 0.466 589 V N 0.551 120.337 119.914 -0.214 0.000 2.588 589 V HA 0.487 4.607 4.120 0.000 0.000 0.304 589 V C -1.286 174.685 176.094 -0.205 0.000 1.042 589 V CA -0.628 61.625 62.300 -0.079 0.000 0.877 589 V CB 1.324 33.100 31.823 -0.079 0.000 0.996 589 V HN 0.931 nan 8.190 nan 0.000 0.425 590 W N 2.865 124.149 121.300 -0.028 0.000 2.238 590 W HA 0.564 5.224 4.660 -0.000 0.000 0.321 590 W C 1.310 177.815 176.519 -0.022 0.000 1.293 590 W CA 1.379 58.702 57.345 -0.037 0.000 1.204 590 W CB 1.013 30.467 29.460 -0.010 0.000 1.167 590 W HN 1.000 nan 8.180 nan 0.000 0.553 591 G N 1.893 110.822 108.800 0.213 0.000 2.194 591 G HA2 -0.257 3.703 3.960 0.000 0.000 0.236 591 G HA3 -0.257 3.703 3.960 0.000 0.000 0.236 591 G C -0.198 174.722 174.900 0.033 0.000 0.987 591 G CA -0.502 44.675 45.100 0.128 0.000 0.635 591 G HN 0.353 nan 8.290 nan 0.000 0.520 592 I N 1.802 122.355 120.570 -0.028 0.000 2.353 592 I HA 0.477 4.647 4.170 0.000 0.000 0.293 592 I C 1.621 177.668 176.117 -0.117 0.000 0.992 592 I CA 0.507 61.753 61.300 -0.091 0.000 1.268 592 I CB 1.030 38.938 38.000 -0.153 0.000 1.387 592 I HN 0.085 nan 8.210 nan 0.000 0.478 593 G N 5.203 113.945 108.800 -0.098 0.000 2.880 593 G HA2 0.067 4.027 3.960 0.000 0.000 0.209 593 G HA3 0.067 4.027 3.960 0.000 0.000 0.209 593 G C 0.451 175.285 174.900 -0.110 0.000 1.157 593 G CA 0.039 45.084 45.100 -0.093 0.000 0.779 593 G HN 0.634 nan 8.290 nan 0.000 0.539 594 E N 0.484 120.602 120.200 -0.137 0.000 2.293 594 E HA 0.235 4.585 4.350 0.000 0.000 0.270 594 E C -1.365 175.121 176.600 -0.190 0.000 0.879 594 E CA -0.923 55.395 56.400 -0.137 0.000 0.756 594 E CB 1.785 31.417 29.700 -0.113 0.000 1.208 594 E HN -0.062 nan 8.360 nan 0.000 0.428 595 D N 1.533 121.831 120.400 -0.170 0.000 2.419 595 D HA 0.109 4.749 4.640 0.000 0.000 0.236 595 D C -0.264 175.878 176.300 -0.264 0.000 1.165 595 D CA 0.517 54.396 54.000 -0.201 0.000 0.882 595 D CB 0.583 41.316 40.800 -0.112 0.000 1.201 595 D HN 0.264 nan 8.370 nan 0.000 0.443 596 I N 3.217 123.558 120.570 -0.380 0.000 2.321 596 I HA 0.173 4.343 4.170 0.000 0.000 0.291 596 I C -1.627 174.218 176.117 -0.453 0.000 0.998 596 I CA -1.736 59.237 61.300 -0.545 0.000 1.227 596 I CB 1.927 39.376 38.000 -0.917 0.000 1.368 596 I HN 0.162 nan 8.210 nan 0.000 0.466 597 P HA 0.092 nan 4.420 nan 0.000 0.255 597 P C -0.709 176.592 177.300 0.002 0.000 1.427 597 P CA 0.298 63.314 63.100 -0.141 0.000 0.863 597 P CB -0.442 31.233 31.700 -0.042 0.000 1.444 598 F N -2.490 117.527 119.950 0.112 0.000 2.650 598 F HA 0.637 5.164 4.527 0.000 0.000 0.320 598 F C -0.026 175.890 175.800 0.193 0.000 1.091 598 F CA -2.126 55.943 58.000 0.115 0.000 0.962 598 F CB 0.600 39.649 39.000 0.081 0.000 1.363 598 F HN -0.372 nan 8.300 nan 0.000 0.482 599 E N 0.541 120.958 120.200 0.362 0.000 2.383 599 E HA 0.448 4.798 4.350 0.000 0.000 0.264 599 E C 0.260 176.866 176.600 0.010 0.000 1.050 599 E CA -0.142 56.367 56.400 0.182 0.000 0.896 599 E CB 1.098 30.846 29.700 0.080 0.000 0.982 599 E HN 0.896 nan 8.360 nan 0.000 0.424 600 G N 1.002 109.553 108.800 -0.414 0.000 2.510 600 G HA2 0.053 4.013 3.960 0.000 0.000 0.280 600 G HA3 0.053 4.013 3.960 0.000 0.000 0.280 600 G C -0.103 174.557 174.900 -0.400 0.000 1.386 600 G CA -0.408 44.033 45.100 -1.099 0.000 1.047 600 G HN 0.677 nan 8.290 nan 0.000 0.527 601 D N -1.229 119.003 120.400 -0.280 0.000 2.615 601 D HA 0.108 4.748 4.640 0.000 0.000 0.236 601 D C 0.422 176.694 176.300 -0.048 0.000 1.233 601 D CA -0.649 53.294 54.000 -0.095 0.000 0.829 601 D CB -1.095 39.689 40.800 -0.027 0.000 1.024 601 D HN 0.570 nan 8.370 nan 0.000 0.490 605 Y N 0.057 120.447 120.300 0.150 0.000 2.662 605 Y HA 0.795 5.345 4.550 0.000 0.000 0.335 605 Y C 0.499 176.525 175.900 0.210 0.000 1.066 605 Y CA -0.689 57.511 58.100 0.166 0.000 1.116 605 Y CB 1.885 40.453 38.460 0.180 0.000 1.308 605 Y HN 0.538 nan 8.280 nan 0.000 0.502 606 T N 1.064 115.861 114.554 0.405 0.000 2.921 606 T HA 0.691 5.041 4.350 0.000 0.000 0.297 606 T C -1.016 173.846 174.700 0.270 0.000 1.013 606 T CA -0.800 61.510 62.100 0.350 0.000 0.990 606 T CB 1.351 70.425 68.868 0.343 0.000 1.023 606 T HN 0.745 nan 8.240 nan 0.000 0.447 607 A N 3.785 126.724 122.820 0.199 0.000 2.260 607 A HA 0.799 5.119 4.320 0.000 0.000 0.308 607 A C -0.575 177.082 177.584 0.122 0.000 1.254 607 A CA -0.533 51.585 52.037 0.135 0.000 0.874 607 A CB 0.046 19.095 19.000 0.082 0.000 1.153 607 A HN 0.817 nan 8.150 nan 0.000 0.527 608 L N 3.742 125.027 121.223 0.104 0.000 2.386 608 L HA 0.422 4.762 4.340 0.000 0.000 0.271 608 L C -2.458 174.447 176.870 0.058 0.000 0.993 608 L CA -2.328 52.557 54.840 0.076 0.000 0.819 608 L CB 2.530 44.629 42.059 0.067 0.000 1.294 608 L HN 0.420 nan 8.230 nan 0.000 0.414 609 P HA -0.009 nan 4.420 nan 0.000 0.264 609 P C -0.936 176.388 177.300 0.040 0.000 1.183 609 P CA -0.111 63.019 63.100 0.051 0.000 0.763 609 P CB 0.502 32.224 31.700 0.037 0.000 0.807 610 L N 4.010 125.263 121.223 0.050 0.000 2.294 610 L HA 0.328 4.668 4.340 0.000 0.000 0.283 610 L C 1.078 177.973 176.870 0.042 0.000 1.015 610 L CA -0.014 54.851 54.840 0.041 0.000 0.831 610 L CB 0.763 42.850 42.059 0.046 0.000 1.217 610 L HN 0.214 nan 8.230 nan 0.000 0.420 611 K N 2.774 123.191 120.400 0.028 0.000 2.098 611 K HA 0.153 4.473 4.320 0.000 0.000 0.203 611 K C -0.048 176.567 176.600 0.026 0.000 1.051 611 K CA 0.758 57.062 56.287 0.028 0.000 0.957 611 K CB 0.368 32.877 32.500 0.015 0.000 0.738 611 K HN 0.737 nan 8.250 nan 0.000 0.447 612 E N 0.176 120.388 120.200 0.020 0.000 2.388 612 E HA 0.184 4.534 4.350 0.000 0.000 0.289 612 E C -1.649 174.960 176.600 0.016 0.000 0.944 612 E CA -0.618 55.793 56.400 0.018 0.000 0.792 612 E CB 1.132 30.840 29.700 0.013 0.000 1.239 612 E HN 0.078 nan 8.360 nan 0.000 0.412 613 I N 2.981 123.562 120.570 0.018 0.000 2.353 613 I HA 0.363 4.533 4.170 0.000 0.000 0.293 613 I C -0.029 176.096 176.117 0.013 0.000 0.992 613 I CA -0.574 60.736 61.300 0.017 0.000 1.268 613 I CB 0.895 38.908 38.000 0.022 0.000 1.387 613 I HN 0.135 nan 8.210 nan 0.000 0.478 614 K N 6.015 126.421 120.400 0.010 0.000 2.138 614 K HA 0.450 4.770 4.320 0.000 0.000 0.263 614 K C 0.615 177.220 176.600 0.008 0.000 0.965 614 K CA -0.790 55.502 56.287 0.008 0.000 0.868 614 K CB 1.643 34.146 32.500 0.005 0.000 1.083 614 K HN 0.540 nan 8.250 nan 0.000 0.443 615 R N 1.273 121.777 120.500 0.007 0.000 2.185 615 R HA -0.214 4.126 4.340 0.000 0.000 0.247 615 R C 1.023 177.328 176.300 0.007 0.000 1.159 615 R CA 1.872 57.976 56.100 0.007 0.000 0.988 615 R CB -0.505 29.798 30.300 0.004 0.000 0.871 615 R HN 0.686 nan 8.270 nan 0.000 0.458 616 N N -0.325 118.379 118.700 0.007 0.000 2.459 616 N HA -0.003 4.737 4.740 0.000 0.000 0.181 616 N C 1.238 176.753 175.510 0.009 0.000 1.046 616 N CA 0.457 53.510 53.050 0.006 0.000 0.904 616 N CB 0.287 38.776 38.487 0.004 0.000 0.964 616 N HN 0.402 nan 8.380 nan 0.000 0.444 617 G N 0.391 109.198 108.800 0.011 0.000 2.238 617 G HA2 -0.246 3.715 3.960 0.000 0.000 0.217 617 G HA3 -0.246 3.715 3.960 0.000 0.000 0.217 617 G C -0.224 174.684 174.900 0.013 0.000 0.996 617 G CA -0.429 44.680 45.100 0.015 0.000 0.632 617 G HN 0.271 nan 8.290 nan 0.000 0.503 618 N N 1.155 119.858 118.700 0.006 0.000 2.479 618 N HA 0.531 5.271 4.740 0.000 0.000 0.257 618 N C 0.484 175.994 175.510 0.000 0.000 1.232 618 N CA 0.619 53.669 53.050 -0.001 0.000 0.920 618 N CB 0.796 39.280 38.487 -0.005 0.000 1.105 618 N HN 0.767 nan 8.380 nan 0.000 0.444 619 I N -2.016 118.549 120.570 -0.008 0.000 2.433 619 I HA 0.543 4.713 4.170 0.000 0.000 0.292 619 I C -0.983 175.125 176.117 -0.015 0.000 1.001 619 I CA -1.126 60.171 61.300 -0.006 0.000 1.119 619 I CB 1.461 39.461 38.000 -0.001 0.000 1.289 619 I HN -0.016 nan 8.210 nan 0.000 0.438 620 V N 6.935 126.845 119.914 -0.007 0.000 2.333 620 V HA 0.400 4.520 4.120 0.000 0.000 0.274 620 V C 0.293 176.381 176.094 -0.009 0.000 1.028 620 V CA -0.427 61.866 62.300 -0.011 0.000 0.851 620 V CB 1.316 33.136 31.823 -0.005 0.000 1.000 620 V HN 0.621 nan 8.190 nan 0.000 0.456 621 V N 5.417 125.316 119.914 -0.024 0.000 2.919 621 V HA 0.725 4.845 4.120 0.000 0.000 0.316 621 V C -0.077 175.992 176.094 -0.042 0.000 1.077 621 V CA -0.411 61.873 62.300 -0.027 0.000 0.977 621 V CB 2.231 34.031 31.823 -0.038 0.000 1.039 621 V HN 1.084 nan 8.190 nan 0.000 0.441 622 E N 1.930 122.100 120.200 -0.051 0.000 2.456 622 E HA 0.569 4.919 4.350 0.000 0.000 0.278 622 E C -1.663 174.847 176.600 -0.150 0.000 1.034 622 E CA -1.191 55.153 56.400 -0.094 0.000 0.846 622 E CB 2.008 31.670 29.700 -0.064 0.000 1.460 622 E HN 0.383 nan 8.360 nan 0.000 0.463 623 K N 0.913 121.131 120.400 -0.303 0.000 2.159 623 K HA 0.545 4.865 4.320 0.000 0.000 0.266 623 K C -0.454 175.965 176.600 -0.301 0.000 0.975 623 K CA -0.677 55.328 56.287 -0.470 0.000 0.865 623 K CB 1.467 33.283 32.500 -1.140 0.000 1.087 623 K HN 0.535 nan 8.250 nan 0.000 0.446 624 I N -1.070 119.455 120.570 -0.076 0.000 2.647 624 I HA 0.417 4.587 4.170 0.000 0.000 0.295 624 I C -0.943 175.318 176.117 0.239 0.000 1.078 624 I CA -0.987 60.372 61.300 0.100 0.000 1.048 624 I CB 1.422 39.445 38.000 0.038 0.000 1.239 624 I HN 0.396 nan 8.210 nan 0.000 0.421 625 F N 6.083 126.124 119.950 0.152 0.000 2.406 625 F HA 0.818 5.345 4.527 0.000 0.000 0.358 625 F C 0.082 175.935 175.800 0.089 0.000 1.161 625 F CA -0.182 57.905 58.000 0.145 0.000 1.185 625 F CB -0.108 38.969 39.000 0.128 0.000 1.421 625 F HN 0.860 nan 8.300 nan 0.000 0.576 626 A N 3.170 125.834 122.820 -0.260 0.000 2.586 626 A HA 0.673 4.993 4.320 0.000 0.000 0.290 626 A C -0.324 177.151 177.584 -0.182 0.000 1.086 626 A CA -0.408 51.503 52.037 -0.210 0.000 0.665 626 A CB 0.019 19.005 19.000 -0.023 0.000 1.279 626 A HN 0.853 nan 8.150 nan 0.000 0.423 627 G N -0.122 108.601 108.800 -0.128 0.000 2.653 627 G HA2 0.549 4.509 3.960 0.000 0.000 0.265 627 G HA3 0.549 4.509 3.960 0.000 0.000 0.265 627 G C -2.293 172.586 174.900 -0.036 0.000 1.237 627 G CA -0.942 44.109 45.100 -0.081 0.000 0.946 627 G HN 0.597 nan 8.290 nan 0.000 0.522 628 P HA 0.233 nan 4.420 nan 0.000 0.274 628 P C 0.233 177.519 177.300 -0.024 0.000 1.260 628 P CA -0.435 62.660 63.100 -0.009 0.000 0.793 628 P CB 0.809 32.503 31.700 -0.011 0.000 1.048 632 P HA 0.130 nan 4.420 nan 0.000 0.261 632 P C 1.236 178.537 177.300 0.001 0.000 1.268 632 P CA 0.755 63.842 63.100 -0.022 0.000 0.833 632 P CB 0.720 32.415 31.700 -0.008 0.000 1.231 633 S N -0.588 115.107 115.700 -0.008 0.000 2.528 633 S HA 0.187 4.657 4.470 0.000 0.000 0.219 633 S C 1.849 176.462 174.600 0.021 0.000 0.985 633 S CA 0.418 58.622 58.200 0.006 0.000 0.914 633 S CB -0.550 62.645 63.200 -0.009 0.000 0.776 633 S HN 0.095 nan 8.310 nan 0.000 0.526 634 A N 1.113 123.939 122.820 0.011 0.000 2.208 634 A HA 0.162 4.482 4.320 0.000 0.000 0.209 634 A C 2.150 179.772 177.584 0.064 0.000 1.161 634 A CA 0.349 52.402 52.037 0.026 0.000 0.782 634 A CB -0.463 18.534 19.000 -0.006 0.000 0.816 634 A HN 0.605 nan 8.150 nan 0.000 0.477 635 Q N -0.887 118.968 119.800 0.092 0.000 2.084 635 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 635 Q C 2.014 178.146 176.000 0.221 0.000 0.978 635 Q CA 1.486 57.429 55.803 0.233 0.000 0.844 635 Q CB -0.338 28.562 28.738 0.271 0.000 0.898 635 Q HN 0.631 nan 8.270 nan 0.000 0.426 636 L N 0.566 121.847 121.223 0.096 0.000 1.970 636 L HA -0.122 4.218 4.340 0.000 0.000 0.212 636 L C 2.142 178.971 176.870 -0.068 0.000 1.071 636 L CA 2.509 57.349 54.840 0.001 0.000 0.751 636 L CB -1.201 40.877 42.059 0.031 0.000 0.889 636 L HN 0.187 nan 8.230 nan 0.000 0.432 637 G N -0.247 108.553 108.800 0.001 0.000 2.469 637 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 637 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 637 G C 1.516 176.388 174.900 -0.047 0.000 1.150 637 G CA 1.086 46.162 45.100 -0.040 0.000 0.763 637 G HN 0.368 nan 8.290 nan 0.000 0.561 638 L N 0.849 122.113 121.223 0.069 0.000 2.109 638 L HA 0.052 4.392 4.340 0.000 0.000 0.207 638 L C 3.022 180.027 176.870 0.225 0.000 1.086 638 L CA 1.858 56.800 54.840 0.170 0.000 0.760 638 L CB -1.061 41.168 42.059 0.284 0.000 0.910 638 L HN 0.352 nan 8.230 nan 0.000 0.437 639 S N -0.607 115.168 115.700 0.125 0.000 2.368 639 S HA -0.137 4.333 4.470 0.000 0.000 0.225 639 S C 2.125 176.600 174.600 -0.208 0.000 1.030 639 S CA 1.030 59.080 58.200 -0.250 0.000 0.999 639 S CB -0.056 62.781 63.200 -0.605 0.000 0.844 639 S HN 0.355 nan 8.310 nan 0.000 0.459 640 L N 0.852 121.937 121.223 -0.229 0.000 2.012 640 L HA -0.099 4.241 4.340 0.000 0.000 0.210 640 L C 2.529 179.296 176.870 -0.172 0.000 1.073 640 L CA 1.213 55.897 54.840 -0.259 0.000 0.748 640 L CB -0.715 41.061 42.059 -0.472 0.000 0.891 640 L HN 0.342 nan 8.230 nan 0.000 0.431 641 L N 0.159 121.295 121.223 -0.146 0.000 2.043 641 L HA -0.173 4.167 4.340 0.000 0.000 0.212 641 L C 2.350 179.161 176.870 -0.097 0.000 1.075 641 L CA 2.103 56.870 54.840 -0.122 0.000 0.752 641 L CB -0.339 41.605 42.059 -0.191 0.000 0.891 641 L HN 0.243 nan 8.230 nan 0.000 0.432 642 V N -4.095 115.757 119.914 -0.104 0.000 3.174 642 V HA 0.089 4.209 4.120 0.000 0.000 0.254 642 V C 1.578 177.625 176.094 -0.078 0.000 1.120 642 V CA 1.529 63.774 62.300 -0.092 0.000 1.114 642 V CB -0.727 30.969 31.823 -0.211 0.000 0.756 642 V HN 0.513 nan 8.190 nan 0.000 0.467 643 N N 0.074 118.716 118.700 -0.096 0.000 2.407 643 N HA 0.114 4.854 4.740 0.000 0.000 0.182 643 N C 1.097 176.564 175.510 -0.071 0.000 1.079 643 N CA 0.880 53.876 53.050 -0.090 0.000 0.882 643 N CB 0.409 38.821 38.487 -0.126 0.000 1.106 643 N HN 0.496 nan 8.380 nan 0.000 0.461 644 D N -0.010 120.345 120.400 -0.075 0.000 2.680 644 D HA 0.175 4.815 4.640 0.000 0.000 0.295 644 D C 0.208 176.487 176.300 -0.036 0.000 1.097 644 D CA 0.086 54.050 54.000 -0.060 0.000 0.952 644 D CB 1.191 41.941 40.800 -0.085 0.000 1.491 644 D HN 0.043 nan 8.370 nan 0.000 0.486 645 I N 2.558 123.105 120.570 -0.039 0.000 2.471 645 I HA -0.007 4.163 4.170 0.000 0.000 0.286 645 I C 1.441 177.569 176.117 0.019 0.000 1.079 645 I CA 0.336 61.633 61.300 -0.006 0.000 1.398 645 I CB 1.110 39.107 38.000 -0.005 0.000 1.403 645 I HN -0.113 nan 8.210 nan 0.000 0.530 646 E N 3.428 123.645 120.200 0.027 0.000 2.332 646 E HA 0.133 4.483 4.350 0.000 0.000 0.202 646 E C -0.507 176.119 176.600 0.044 0.000 0.877 646 E CA 0.515 56.935 56.400 0.033 0.000 0.979 646 E CB 0.661 30.375 29.700 0.023 0.000 0.969 646 E HN 0.577 nan 8.360 nan 0.000 0.495 647 D N -0.569 119.857 120.400 0.043 0.000 2.936 647 D HA 0.454 5.094 4.640 0.000 0.000 0.238 647 D C -0.073 176.256 176.300 0.049 0.000 1.248 647 D CA 0.512 54.538 54.000 0.043 0.000 0.903 647 D CB 1.863 42.683 40.800 0.033 0.000 1.544 647 D HN 0.190 nan 8.370 nan 0.000 0.543 648 G N 0.376 109.209 108.800 0.055 0.000 2.804 648 G HA2 -0.116 3.844 3.960 0.000 0.000 0.230 648 G HA3 -0.116 3.844 3.960 0.000 0.000 0.230 648 G C -0.697 174.245 174.900 0.068 0.000 1.386 648 G CA -0.447 44.686 45.100 0.056 0.000 0.875 648 G HN 0.644 nan 8.290 nan 0.000 0.557 649 V N 2.220 122.176 119.914 0.069 0.000 2.334 649 V HA 0.453 4.573 4.120 0.000 0.000 0.281 649 V C -1.642 174.505 176.094 0.089 0.000 1.016 649 V CA -1.109 61.242 62.300 0.086 0.000 0.832 649 V CB 1.413 33.282 31.823 0.077 0.000 0.999 649 V HN 0.685 nan 8.190 nan 0.000 0.439 650 P HA 0.148 nan 4.420 nan 0.000 0.264 650 P C 0.083 177.428 177.300 0.075 0.000 1.183 650 P CA 0.014 63.192 63.100 0.130 0.000 0.763 650 P CB 0.514 32.374 31.700 0.267 0.000 0.807 654 F N 2.110 122.062 119.950 0.003 0.000 2.420 654 F HA 0.784 5.311 4.527 0.000 0.000 0.342 654 F C 0.601 176.399 175.800 -0.002 0.000 1.113 654 F CA -0.392 57.609 58.000 0.002 0.000 1.059 654 F CB 2.126 41.129 39.000 0.005 0.000 1.128 654 F HN 0.410 nan 8.300 nan 0.000 0.475 655 T N 1.838 116.500 114.554 0.180 0.000 2.881 655 T HA 0.780 5.130 4.350 0.000 0.000 0.290 655 T C -0.620 174.129 174.700 0.082 0.000 1.000 655 T CA -0.408 61.749 62.100 0.096 0.000 0.978 655 T CB 1.123 70.013 68.868 0.037 0.000 0.997 655 T HN 1.094 nan 8.240 nan 0.000 0.443 656 G N 2.900 111.737 108.800 0.063 0.000 2.352 656 G HA2 0.307 4.267 3.960 0.000 0.000 0.303 656 G HA3 0.307 4.267 3.960 0.000 0.000 0.303 656 G C -1.502 173.428 174.900 0.051 0.000 1.593 656 G CA -0.825 44.305 45.100 0.050 0.000 0.963 656 G HN 0.824 nan 8.290 nan 0.000 0.685 657 E N 0.341 120.566 120.200 0.042 0.000 2.319 657 E HA 0.546 4.896 4.350 0.000 0.000 0.268 657 E C 0.004 176.640 176.600 0.059 0.000 1.050 657 E CA -0.922 55.510 56.400 0.054 0.000 0.878 657 E CB 0.766 30.487 29.700 0.036 0.000 1.066 657 E HN 0.292 nan 8.360 nan 0.000 0.406 658 I N 3.245 123.871 120.570 0.093 0.000 2.342 658 I HA 0.225 4.395 4.170 0.000 0.000 0.291 658 I C 0.744 176.899 176.117 0.063 0.000 1.010 658 I CA -0.252 61.091 61.300 0.070 0.000 1.308 658 I CB 0.416 38.475 38.000 0.099 0.000 1.400 658 I HN 0.621 nan 8.210 nan 0.000 0.488 659 A N 5.529 128.368 122.820 0.032 0.000 2.310 659 A HA 0.141 4.461 4.320 0.000 0.000 0.260 659 A C 0.995 178.599 177.584 0.033 0.000 1.112 659 A CA -0.198 51.856 52.037 0.028 0.000 0.804 659 A CB 0.172 19.180 19.000 0.014 0.000 1.081 659 A HN 0.726 nan 8.150 nan 0.000 0.499 660 D N -0.093 120.324 120.400 0.027 0.000 2.310 660 D HA -0.116 4.524 4.640 0.000 0.000 0.212 660 D C 1.164 177.476 176.300 0.020 0.000 0.965 660 D CA 1.468 55.485 54.000 0.028 0.000 0.879 660 D CB -0.185 40.628 40.800 0.021 0.000 0.921 660 D HN 0.707 nan 8.370 nan 0.000 0.510 661 D N 0.651 121.057 120.400 0.010 0.000 2.312 661 D HA -0.170 4.471 4.640 0.000 0.000 0.211 661 D C 0.464 176.758 176.300 -0.009 0.000 0.964 661 D CA 0.551 54.551 54.000 -0.001 0.000 0.877 661 D CB -0.206 40.590 40.800 -0.006 0.000 0.924 661 D HN 0.231 nan 8.370 nan 0.000 0.515 662 E N -1.254 118.942 120.200 -0.007 0.000 4.047 662 E HA -0.199 4.152 4.350 0.000 0.000 0.340 662 E C 0.523 177.070 176.600 -0.088 0.000 0.720 662 E CA 1.059 57.439 56.400 -0.033 0.000 1.320 662 E CB -1.206 28.479 29.700 -0.025 0.000 1.685 662 E HN 0.472 nan 8.360 nan 0.000 0.416 663 E N -0.580 119.582 120.200 -0.063 0.000 2.879 663 E HA 0.056 4.406 4.350 0.000 0.000 0.206 663 E C 0.224 176.794 176.600 -0.049 0.000 0.969 663 E CA 0.383 56.739 56.400 -0.073 0.000 1.496 663 E CB 0.549 30.215 29.700 -0.058 0.000 1.454 663 E HN 0.028 nan 8.360 nan 0.000 0.750 664 T N 2.831 117.369 114.554 -0.027 0.000 2.930 664 T HA 0.264 4.614 4.350 0.000 0.000 0.306 664 T C 0.579 175.276 174.700 -0.006 0.000 1.045 664 T CA 0.280 62.372 62.100 -0.013 0.000 1.134 664 T CB 0.676 69.541 68.868 -0.006 0.000 0.961 664 T HN 0.000 nan 8.240 nan 0.000 0.545 665 I N 3.120 123.691 120.570 0.001 0.000 2.331 665 I HA 0.345 4.515 4.170 0.000 0.000 0.292 665 I C 0.188 176.315 176.117 0.017 0.000 0.998 665 I CA -0.546 60.761 61.300 0.012 0.000 1.267 665 I CB 0.887 38.899 38.000 0.020 0.000 1.386 665 I HN 0.447 nan 8.210 nan 0.000 0.476 666 I N 8.370 128.953 120.570 0.021 0.000 2.331 666 I HA 0.277 4.447 4.170 0.000 0.000 0.292 666 I C -1.948 174.180 176.117 0.019 0.000 0.998 666 I CA -1.951 59.359 61.300 0.018 0.000 1.267 666 I CB 1.081 39.092 38.000 0.019 0.000 1.386 666 I HN 0.287 nan 8.210 nan 0.000 0.476 667 P HA 0.086 nan 4.420 nan 0.000 0.268 667 P C -0.570 176.736 177.300 0.009 0.000 1.208 667 P CA 0.036 63.144 63.100 0.014 0.000 0.777 667 P CB 0.537 32.243 31.700 0.011 0.000 0.875 668 I N -0.693 119.881 120.570 0.007 0.000 2.664 668 I HA 0.483 4.653 4.170 0.000 0.000 0.308 668 I C -0.286 175.829 176.117 -0.004 0.000 0.984 668 I CA -0.946 60.353 61.300 -0.001 0.000 1.213 668 I CB 1.032 39.029 38.000 -0.005 0.000 1.379 668 I HN 0.182 nan 8.210 nan 0.000 0.501 669 C N 3.009 122.305 119.300 -0.008 0.000 2.534 669 C HA 0.639 5.100 4.460 0.000 0.000 0.385 669 C C 1.205 176.190 174.990 -0.008 0.000 1.264 669 C CA 0.417 59.432 59.018 -0.006 0.000 2.342 669 C CB -0.038 27.698 27.740 -0.006 0.000 2.564 669 C HN 1.243 nan 8.230 nan 0.000 0.603 670 G N 1.575 110.375 108.800 -0.000 0.000 2.350 670 G HA2 -0.177 3.783 3.960 0.000 0.000 0.298 670 G HA3 -0.177 3.783 3.960 0.000 0.000 0.298 670 G C 0.450 175.347 174.900 -0.004 0.000 1.037 670 G CA 0.421 45.524 45.100 0.005 0.000 1.074 670 G HN 1.065 nan 8.290 nan 0.000 0.511 671 V N -0.074 119.835 119.914 -0.008 0.000 2.407 671 V HA -0.153 3.968 4.120 0.000 0.000 0.248 671 V C 2.532 178.604 176.094 -0.037 0.000 1.055 671 V CA 2.866 65.154 62.300 -0.021 0.000 1.049 671 V CB -0.193 31.622 31.823 -0.014 0.000 0.662 671 V HN 0.685 nan 8.190 nan 0.000 0.455 672 D N -0.059 120.326 120.400 -0.024 0.000 2.149 672 D HA -0.210 4.430 4.640 0.000 0.000 0.198 672 D C 2.098 178.363 176.300 -0.058 0.000 0.990 672 D CA 1.899 55.874 54.000 -0.041 0.000 0.839 672 D CB -0.137 40.654 40.800 -0.016 0.000 0.948 672 D HN 0.505 nan 8.370 nan 0.000 0.460 673 I N 1.792 122.360 120.570 -0.003 0.000 2.179 673 I HA -0.241 3.929 4.170 0.000 0.000 0.242 673 I C 2.802 178.917 176.117 -0.004 0.000 1.088 673 I CA 1.040 62.369 61.300 0.048 0.000 1.357 673 I CB -0.317 37.753 38.000 0.116 0.000 1.051 673 I HN -0.072 nan 8.210 nan 0.000 0.409 674 A N 0.734 123.532 122.820 -0.038 0.000 1.940 674 A HA -0.209 4.111 4.320 0.000 0.000 0.219 674 A C 2.511 180.009 177.584 -0.143 0.000 1.176 674 A CA 2.050 54.045 52.037 -0.069 0.000 0.631 674 A CB -0.831 18.132 19.000 -0.062 0.000 0.814 674 A HN 0.460 nan 8.150 nan 0.000 0.446 675 A N -0.106 122.593 122.820 -0.201 0.000 1.898 675 A HA -0.029 4.292 4.320 0.000 0.000 0.216 675 A C 2.081 179.326 177.584 -0.565 0.000 1.181 675 A CA 1.351 53.126 52.037 -0.436 0.000 0.620 675 A CB -0.612 18.179 19.000 -0.349 0.000 0.819 675 A HN 0.484 nan 8.150 nan 0.000 0.442 676 I N 0.028 120.424 120.570 -0.291 0.000 2.194 676 I HA -0.366 3.804 4.170 0.000 0.000 0.246 676 I C 2.939 178.986 176.117 -0.117 0.000 1.093 676 I CA 1.344 62.519 61.300 -0.208 0.000 1.355 676 I CB -0.313 37.503 38.000 -0.307 0.000 1.046 676 I HN 0.372 nan 8.210 nan 0.000 0.413 677 A N 0.478 123.255 122.820 -0.072 0.000 1.898 677 A HA -0.096 4.224 4.320 0.000 0.000 0.216 677 A C 2.557 180.124 177.584 -0.028 0.000 1.181 677 A CA 1.664 53.703 52.037 0.004 0.000 0.620 677 A CB -0.869 18.156 19.000 0.041 0.000 0.819 677 A HN 0.425 nan 8.150 nan 0.000 0.442 678 A N -0.401 122.351 122.820 -0.113 0.000 1.883 678 A HA -0.224 4.096 4.320 0.000 0.000 0.217 678 A C 1.938 179.536 177.584 0.023 0.000 1.186 678 A CA 1.814 53.799 52.037 -0.087 0.000 0.624 678 A CB -1.088 17.812 19.000 -0.166 0.000 0.822 678 A HN 0.774 nan 8.150 nan 0.000 0.444 679 H N -0.832 118.222 119.070 -0.028 0.000 2.428 679 H HA -0.032 4.524 4.556 0.000 0.000 0.296 679 H C 1.967 177.283 175.328 -0.020 0.000 1.062 679 H CA 0.886 56.915 56.048 -0.031 0.000 1.350 679 H CB 0.027 29.764 29.762 -0.042 0.000 1.403 679 H HN 0.608 nan 8.280 nan 0.000 0.533 680 E N 0.873 121.130 120.200 0.095 0.000 2.267 680 E HA -0.174 4.176 4.350 0.000 0.000 0.197 680 E C 1.353 177.985 176.600 0.053 0.000 0.998 680 E CA 0.817 57.255 56.400 0.063 0.000 0.830 680 E CB 0.065 29.800 29.700 0.060 0.000 0.751 680 E HN 0.618 nan 8.360 nan 0.000 0.491 681 Q N -0.688 119.144 119.800 0.053 0.000 2.247 681 Q HA 0.134 4.474 4.340 0.000 0.000 0.204 681 Q C 0.550 176.570 176.000 0.034 0.000 0.872 681 Q CA 0.289 56.115 55.803 0.039 0.000 0.951 681 Q CB 1.313 30.072 28.738 0.034 0.000 1.099 681 Q HN 0.324 nan 8.270 nan 0.000 0.501 682 G N 1.722 110.549 108.800 0.044 0.000 2.246 682 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 682 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 682 G C -0.222 174.694 174.900 0.027 0.000 1.055 682 G CA 0.197 45.314 45.100 0.027 0.000 0.851 682 G HN 0.248 nan 8.290 nan 0.000 0.500 683 L N 0.535 121.793 121.223 0.059 0.000 2.346 683 L HA 0.580 4.920 4.340 0.000 0.000 0.274 683 L C -1.901 175.022 176.870 0.089 0.000 1.007 683 L CA -2.632 52.227 54.840 0.032 0.000 0.818 683 L CB 2.428 44.484 42.059 -0.006 0.000 1.284 683 L HN -0.080 nan 8.230 nan 0.000 0.424 684 P HA 0.113 nan 4.420 nan 0.000 0.275 684 P C -0.839 176.432 177.300 -0.049 0.000 1.227 684 P CA -0.497 62.625 63.100 0.036 0.000 0.781 684 P CB 1.340 33.023 31.700 -0.030 0.000 0.906 685 L N 4.629 125.841 121.223 -0.019 0.000 2.319 685 L HA 0.280 4.621 4.340 0.000 0.000 0.280 685 L C -0.373 176.448 176.870 -0.081 0.000 1.099 685 L CA 0.071 54.856 54.840 -0.092 0.000 0.828 685 L CB -0.226 41.770 42.059 -0.105 0.000 1.150 685 L HN 0.198 nan 8.230 nan 0.000 0.442 686 I N 5.414 125.911 120.570 -0.122 0.000 2.410 686 I HA 0.743 4.913 4.170 0.000 0.000 0.286 686 I C 0.452 176.600 176.117 0.053 0.000 1.009 686 I CA -0.291 60.975 61.300 -0.057 0.000 1.111 686 I CB 0.451 38.349 38.000 -0.169 0.000 1.262 686 I HN 0.706 nan 8.210 nan 0.000 0.443 687 G N 4.769 113.604 108.800 0.059 0.000 2.561 687 G HA2 0.198 4.158 3.960 0.000 0.000 0.310 687 G HA3 0.198 4.158 3.960 0.000 0.000 0.310 687 G C -1.202 173.729 174.900 0.052 0.000 1.292 687 G CA -0.451 44.692 45.100 0.071 0.000 0.811 687 G HN 0.386 nan 8.290 nan 0.000 0.482 688 N N 0.870 119.595 118.700 0.041 0.000 3.040 688 N HA 0.336 5.077 4.740 0.000 0.000 0.305 688 N C -0.294 175.229 175.510 0.022 0.000 1.611 688 N CA -0.299 52.770 53.050 0.031 0.000 1.049 688 N CB -0.303 38.201 38.487 0.027 0.000 1.342 688 N HN 0.764 nan 8.380 nan 0.000 0.497 689 Q N -0.924 118.888 119.800 0.020 0.000 2.791 689 Q HA 0.390 4.730 4.340 0.000 0.000 0.280 689 Q C -3.274 172.734 176.000 0.013 0.000 0.928 689 Q CA -1.482 54.330 55.803 0.015 0.000 0.819 689 Q CB 0.712 29.457 28.738 0.012 0.000 1.552 689 Q HN -0.023 nan 8.270 nan 0.000 0.410 690 P HA 0.249 nan 4.420 nan 0.000 0.269 690 P C 0.598 177.904 177.300 0.010 0.000 1.209 690 P CA 1.677 64.783 63.100 0.011 0.000 0.776 690 P CB 0.685 32.391 31.700 0.010 0.000 0.876 691 G N 0.267 109.074 108.800 0.012 0.000 2.278 691 G HA2 -0.190 3.770 3.960 0.000 0.000 0.210 691 G HA3 -0.190 3.770 3.960 0.000 0.000 0.210 691 G C 0.163 175.070 174.900 0.011 0.000 1.000 691 G CA 0.082 45.188 45.100 0.010 0.000 0.635 691 G HN 0.709 nan 8.290 nan 0.000 0.495 692 V N -1.190 118.730 119.914 0.011 0.000 3.214 692 V HA 0.674 4.795 4.120 0.000 0.000 0.306 692 V C 1.130 177.244 176.094 0.033 0.000 1.078 692 V CA 0.644 62.952 62.300 0.013 0.000 1.077 692 V CB 1.241 33.069 31.823 0.008 0.000 1.121 692 V HN 0.064 nan 8.190 nan 0.000 0.468 693 D N 0.324 120.748 120.400 0.040 0.000 2.240 693 D HA 0.139 4.779 4.640 0.000 0.000 0.206 693 D C 0.196 176.505 176.300 0.014 0.000 0.963 693 D CA 1.062 55.085 54.000 0.038 0.000 0.863 693 D CB 0.500 41.335 40.800 0.057 0.000 0.973 693 D HN 0.768 nan 8.370 nan 0.000 0.501 694 E N 0.467 120.672 120.200 0.009 0.000 2.263 694 E HA 0.225 4.575 4.350 0.000 0.000 0.268 694 E C -0.984 175.633 176.600 0.028 0.000 0.884 694 E CA -0.428 55.981 56.400 0.015 0.000 0.766 694 E CB 2.296 32.002 29.700 0.011 0.000 1.196 694 E HN -0.081 nan 8.360 nan 0.000 0.416 695 E N 1.652 121.871 120.200 0.032 0.000 2.227 695 E HA 0.410 4.760 4.350 0.000 0.000 0.282 695 E C -0.627 176.002 176.600 0.049 0.000 1.015 695 E CA -0.790 55.632 56.400 0.037 0.000 0.823 695 E CB 1.702 31.419 29.700 0.028 0.000 1.081 695 E HN 0.278 nan 8.360 nan 0.000 0.396 696 V N 1.131 121.079 119.914 0.057 0.000 2.482 696 V HA 0.354 4.474 4.120 0.000 0.000 0.295 696 V C 0.616 176.737 176.094 0.045 0.000 1.026 696 V CA -0.980 61.358 62.300 0.063 0.000 0.856 696 V CB 1.556 33.436 31.823 0.094 0.000 1.001 696 V HN 0.604 nan 8.190 nan 0.000 0.424 697 R N 4.247 124.766 120.500 0.031 0.000 2.148 697 R HA 0.069 4.409 4.340 0.000 0.000 0.227 697 R C 0.555 176.861 176.300 0.011 0.000 1.103 697 R CA 2.047 58.158 56.100 0.018 0.000 0.983 697 R CB -0.088 30.218 30.300 0.011 0.000 0.874 697 R HN 1.046 nan 8.270 nan 0.000 0.451 698 N N -4.288 114.417 118.700 0.008 0.000 2.927 698 N HA 0.030 4.770 4.740 0.000 0.000 0.248 698 N C 0.128 175.625 175.510 -0.020 0.000 1.443 698 N CA -0.188 52.856 53.050 -0.011 0.000 0.870 698 N CB 0.635 39.110 38.487 -0.019 0.000 1.444 698 N HN -0.100 nan 8.380 nan 0.000 0.519 699 T N -3.416 111.105 114.554 -0.054 0.000 2.833 699 T HA -0.157 4.193 4.350 0.000 0.000 0.269 699 T C 1.640 176.303 174.700 -0.061 0.000 1.054 699 T CA 1.730 63.779 62.100 -0.085 0.000 1.135 699 T CB -0.594 68.188 68.868 -0.143 0.000 0.869 699 T HN 0.438 nan 8.240 nan 0.000 0.466 700 S N 0.960 116.633 115.700 -0.044 0.000 2.356 700 S HA 0.067 4.537 4.470 0.000 0.000 0.223 700 S C 1.917 176.530 174.600 0.020 0.000 1.032 700 S CA 1.037 59.222 58.200 -0.024 0.000 1.005 700 S CB -0.543 62.636 63.200 -0.036 0.000 0.867 700 S HN 0.552 nan 8.310 nan 0.000 0.449 701 L N 0.762 122.002 121.223 0.027 0.000 2.156 701 L HA -0.016 4.324 4.340 0.000 0.000 0.208 701 L C 2.751 179.692 176.870 0.118 0.000 1.095 701 L CA 0.969 55.858 54.840 0.082 0.000 0.770 701 L CB -0.579 41.515 42.059 0.059 0.000 0.914 701 L HN 0.339 nan 8.230 nan 0.000 0.439 702 A N 0.258 123.123 122.820 0.074 0.000 1.902 702 A HA -0.156 4.164 4.320 0.000 0.000 0.217 702 A C 2.559 180.182 177.584 0.065 0.000 1.181 702 A CA 1.672 53.765 52.037 0.092 0.000 0.623 702 A CB -0.661 18.353 19.000 0.023 0.000 0.818 702 A HN 0.374 nan 8.150 nan 0.000 0.443 703 A N -0.890 121.937 122.820 0.012 0.000 1.902 703 A HA -0.198 4.122 4.320 0.000 0.000 0.217 703 A C 2.024 179.654 177.584 0.077 0.000 1.181 703 A CA 2.199 54.244 52.037 0.012 0.000 0.623 703 A CB -0.937 18.056 19.000 -0.012 0.000 0.818 703 A HN 0.754 nan 8.150 nan 0.000 0.443 704 H N -0.245 118.827 119.070 0.004 0.000 2.319 704 H HA -0.087 4.469 4.556 0.000 0.000 0.299 704 H C 1.806 177.153 175.328 0.031 0.000 1.092 704 H CA 1.915 57.971 56.048 0.014 0.000 1.302 704 H CB -0.296 29.472 29.762 0.009 0.000 1.373 704 H HN 0.337 nan 8.280 nan 0.000 0.497 705 L N -0.143 121.081 121.223 0.003 0.000 2.046 705 L HA -0.166 4.174 4.340 0.000 0.000 0.208 705 L C 2.263 179.129 176.870 -0.006 0.000 1.077 705 L CA 1.614 56.434 54.840 -0.033 0.000 0.747 705 L CB -0.363 41.742 42.059 0.076 0.000 0.896 705 L HN 0.399 nan 8.230 nan 0.000 0.432 706 I N -0.397 120.210 120.570 0.061 0.000 2.194 706 I HA -0.371 3.799 4.170 0.000 0.000 0.246 706 I C 2.709 178.832 176.117 0.011 0.000 1.093 706 I CA 1.324 62.667 61.300 0.073 0.000 1.355 706 I CB -0.418 37.634 38.000 0.086 0.000 1.046 706 I HN 0.424 nan 8.210 nan 0.000 0.413 707 Q N 0.213 119.998 119.800 -0.025 0.000 2.050 707 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 707 Q C 2.367 178.320 176.000 -0.079 0.000 0.980 707 Q CA 2.400 58.177 55.803 -0.043 0.000 0.840 707 Q CB -0.698 28.018 28.738 -0.037 0.000 0.898 707 Q HN 0.668 nan 8.270 nan 0.000 0.424 708 T N -3.336 111.123 114.554 -0.160 0.000 3.014 708 T HA 0.175 4.525 4.350 0.000 0.000 0.263 708 T C 1.601 176.253 174.700 -0.080 0.000 1.078 708 T CA 1.288 63.299 62.100 -0.149 0.000 1.135 708 T CB 0.201 68.921 68.868 -0.246 0.000 0.895 708 T HN 0.498 nan 8.240 nan 0.000 0.480 709 G N 0.150 108.914 108.800 -0.060 0.000 2.320 709 G HA2 -0.213 3.747 3.960 0.000 0.000 0.242 709 G HA3 -0.213 3.747 3.960 0.000 0.000 0.242 709 G C 0.314 175.197 174.900 -0.028 0.000 1.033 709 G CA 0.434 45.518 45.100 -0.027 0.000 0.620 709 G HN 0.960 nan 8.290 nan 0.000 0.517 710 T N -0.350 114.179 114.554 -0.041 0.000 2.894 710 T HA 0.560 4.910 4.350 0.000 0.000 0.309 710 T C -0.999 173.680 174.700 -0.035 0.000 1.208 710 T CA -0.171 61.910 62.100 -0.032 0.000 1.016 710 T CB 1.487 70.339 68.868 -0.026 0.000 1.192 710 T HN 0.987 nan 8.240 nan 0.000 0.491 711 L N 5.041 126.253 121.223 -0.019 0.000 2.462 711 L HA 0.417 4.757 4.340 0.000 0.000 0.272 711 L C -2.038 174.830 176.870 -0.004 0.000 1.166 711 L CA -0.745 54.091 54.840 -0.006 0.000 0.880 711 L CB 0.054 42.116 42.059 0.006 0.000 1.142 711 L HN 0.458 nan 8.230 nan 0.000 0.473 712 P HA 0.112 nan 4.420 nan 0.000 0.267 712 P C -1.155 176.155 177.300 0.016 0.000 1.200 712 P CA -0.158 62.950 63.100 0.015 0.000 0.772 712 P CB 0.689 32.414 31.700 0.042 0.000 0.855 713 V N 1.002 120.923 119.914 0.011 0.000 2.769 713 V HA 0.469 4.589 4.120 0.000 0.000 0.312 713 V C -0.824 175.276 176.094 0.011 0.000 1.058 713 V CA -0.631 61.674 62.300 0.009 0.000 0.952 713 V CB 1.812 33.637 31.823 0.003 0.000 1.019 713 V HN 0.390 nan 8.190 nan 0.000 0.445 714 Q N 3.830 123.635 119.800 0.010 0.000 2.322 714 Q HA 0.574 4.914 4.340 0.000 0.000 0.265 714 Q C -0.990 175.013 176.000 0.006 0.000 0.985 714 Q CA -0.569 55.239 55.803 0.009 0.000 0.849 714 Q CB 2.391 31.134 28.738 0.009 0.000 1.274 714 Q HN 0.706 nan 8.270 nan 0.000 0.449 715 R N 1.251 121.754 120.500 0.005 0.000 2.409 715 R HA 0.613 4.953 4.340 0.000 0.000 0.313 715 R C -0.780 175.522 176.300 0.003 0.000 0.953 715 R CA -0.291 55.811 56.100 0.003 0.000 0.849 715 R CB 1.795 32.097 30.300 0.002 0.000 1.171 715 R HN 0.644 nan 8.270 nan 0.000 0.458 716 A N 0.000 122.822 122.820 0.003 0.000 2.254 716 A HA 0.000 4.320 4.320 0.000 0.000 0.244 716 A CA 0.000 52.038 52.037 0.002 0.000 0.836 716 A CB 0.000 19.001 19.000 0.002 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486