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_J 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 0.000 174.936 174.900 0.060 0.000 0.946 514 G CA 0.000 45.120 45.100 0.034 0.000 0.502 515 K N 0.967 121.406 120.400 0.065 0.000 2.156 515 K HA 0.475 4.795 4.320 0.000 0.000 0.271 515 K C -0.504 176.172 176.600 0.127 0.000 0.995 515 K CA -0.965 55.380 56.287 0.096 0.000 0.890 515 K CB 1.211 33.756 32.500 0.074 0.000 1.073 515 K HN 0.049 nan 8.250 nan 0.000 0.454 516 F N 3.112 123.098 119.950 0.060 0.000 2.612 516 F HA -0.049 4.478 4.527 0.000 0.000 0.389 516 F C 0.021 175.871 175.800 0.085 0.000 1.055 516 F CA 0.896 58.947 58.000 0.085 0.000 1.232 516 F CB 0.556 39.599 39.000 0.071 0.000 1.044 516 F HN 0.378 nan 8.300 nan 0.000 0.560 517 S N 6.414 121.694 115.700 -0.699 0.000 2.733 517 S HA 0.308 4.778 4.470 0.000 0.000 0.307 517 S C 0.743 174.878 174.600 -0.775 0.000 1.127 517 S CA -0.898 56.972 58.200 -0.549 0.000 1.097 517 S CB 1.006 64.087 63.200 -0.198 0.000 1.003 517 S HN 0.917 nan 8.310 nan 0.000 0.477 518 R N 4.105 124.186 120.500 -0.698 0.000 2.096 518 R HA 0.025 4.365 4.340 0.000 0.000 0.235 518 R C 2.153 178.294 176.300 -0.266 0.000 1.127 518 R CA 2.178 58.050 56.100 -0.379 0.000 0.968 518 R CB -0.561 29.705 30.300 -0.057 0.000 0.861 518 R HN 0.726 nan 8.270 nan 0.000 0.440 519 A N 0.530 123.228 122.820 -0.203 0.000 1.858 519 A HA -0.147 4.173 4.320 0.000 0.000 0.216 519 A C 2.027 179.502 177.584 -0.181 0.000 1.190 519 A CA 1.425 53.374 52.037 -0.148 0.000 0.617 519 A CB -0.829 18.116 19.000 -0.093 0.000 0.827 519 A HN 0.362 nan 8.150 nan 0.000 0.443 520 L N 0.115 121.230 121.223 -0.180 0.000 1.990 520 L HA -0.225 4.115 4.340 0.000 0.000 0.213 520 L C 2.361 178.987 176.870 -0.407 0.000 1.072 520 L CA 2.735 57.488 54.840 -0.144 0.000 0.755 520 L CB -0.575 41.494 42.059 0.017 0.000 0.889 520 L HN 0.479 nan 8.230 nan 0.000 0.432 521 K N -0.699 119.230 120.400 -0.786 0.000 2.015 521 K HA -0.259 4.061 4.320 0.000 0.000 0.216 521 K C 1.948 178.101 176.600 -0.745 0.000 1.052 521 K CA 2.103 57.521 56.287 -1.449 0.000 0.937 521 K CB -0.212 31.755 32.500 -0.888 0.000 0.719 521 K HN 0.443 nan 8.250 nan 0.000 0.446 522 N N 0.581 119.042 118.700 -0.398 0.000 2.166 522 N HA -0.123 4.617 4.740 0.000 0.000 0.186 522 N C 1.844 177.252 175.510 -0.170 0.000 1.019 522 N CA 1.094 54.008 53.050 -0.225 0.000 0.856 522 N CB -0.225 38.178 38.487 -0.141 0.000 0.993 522 N HN 0.260 nan 8.380 nan 0.000 0.426 523 R N 0.535 120.939 120.500 -0.159 0.000 2.066 523 R HA 0.054 4.394 4.340 0.000 0.000 0.232 523 R C 2.274 178.536 176.300 -0.064 0.000 1.131 523 R CA 0.759 56.804 56.100 -0.092 0.000 0.955 523 R CB -0.418 29.845 30.300 -0.062 0.000 0.851 523 R HN 0.213 nan 8.270 nan 0.000 0.432 524 L N 0.704 121.882 121.223 -0.076 0.000 2.056 524 L HA -0.139 4.201 4.340 0.000 0.000 0.207 524 L C 2.039 178.926 176.870 0.029 0.000 1.078 524 L CA 1.412 56.277 54.840 0.041 0.000 0.749 524 L CB -0.448 41.732 42.059 0.202 0.000 0.901 524 L HN 0.271 nan 8.230 nan 0.000 0.433 525 E N 0.016 120.169 120.200 -0.077 0.000 2.347 525 E HA -0.127 4.223 4.350 0.000 0.000 0.196 525 E C 2.171 178.763 176.600 -0.014 0.000 1.008 525 E CA 1.064 57.440 56.400 -0.040 0.000 0.852 525 E CB 0.037 29.675 29.700 -0.102 0.000 0.783 525 E HN 0.521 nan 8.360 nan 0.000 0.505 526 S N 0.878 116.559 115.700 -0.032 0.000 2.419 526 S HA -0.138 4.332 4.470 0.000 0.000 0.235 526 S C 2.059 176.664 174.600 0.009 0.000 1.019 526 S CA 0.950 59.139 58.200 -0.017 0.000 0.982 526 S CB -0.072 63.108 63.200 -0.033 0.000 0.789 526 S HN 0.273 nan 8.310 nan 0.000 0.490 527 A N 1.591 124.430 122.820 0.031 0.000 2.178 527 A HA 0.241 4.561 4.320 0.000 0.000 0.211 527 A C 0.732 178.425 177.584 0.181 0.000 1.157 527 A CA -0.428 51.638 52.037 0.048 0.000 0.780 527 A CB -0.578 18.428 19.000 0.010 0.000 0.828 527 A HN 0.645 nan 8.150 nan 0.000 0.476 528 N N -0.027 118.782 118.700 0.181 0.000 2.353 528 N HA 0.306 5.046 4.740 0.000 0.000 0.248 528 N C -0.555 175.116 175.510 0.270 0.000 1.240 528 N CA 1.119 54.300 53.050 0.217 0.000 0.862 528 N CB 0.125 38.666 38.487 0.091 0.000 1.086 528 N HN 0.639 nan 8.380 nan 0.000 0.453 529 Y N -2.624 117.693 120.300 0.028 0.000 2.764 529 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 529 Y C -0.662 175.249 175.900 0.018 0.000 1.280 529 Y CA -1.296 56.813 58.100 0.016 0.000 1.065 529 Y CB 0.813 39.280 38.460 0.012 0.000 1.319 529 Y HN 0.514 nan 8.280 nan 0.000 0.453 530 E N 0.578 120.789 120.200 0.018 0.000 2.228 530 E HA -0.260 4.090 4.350 0.000 0.000 0.213 530 E C -0.674 175.860 176.600 -0.110 0.000 1.282 530 E CA 1.069 57.425 56.400 -0.073 0.000 0.707 530 E CB -0.530 29.087 29.700 -0.139 0.000 1.150 530 E HN 0.596 nan 8.360 nan 0.000 0.362 531 E N 0.625 120.792 120.200 -0.054 0.000 2.417 531 E HA 0.156 4.506 4.350 0.000 0.000 0.261 531 E C -0.655 175.919 176.600 -0.042 0.000 1.000 531 E CA 0.073 56.446 56.400 -0.045 0.000 0.919 531 E CB 0.726 30.415 29.700 -0.018 0.000 0.955 531 E HN 0.056 nan 8.360 nan 0.000 0.455 532 V N 4.531 124.414 119.914 -0.051 0.000 2.760 532 V HA 0.217 4.337 4.120 0.000 0.000 0.309 532 V C -0.489 175.574 176.094 -0.051 0.000 1.077 532 V CA -0.822 61.447 62.300 -0.052 0.000 0.910 532 V CB 1.919 33.700 31.823 -0.069 0.000 1.008 532 V HN 0.721 nan 8.190 nan 0.000 0.424 533 E N 3.698 123.872 120.200 -0.044 0.000 2.174 533 E HA 0.635 4.985 4.350 0.000 0.000 0.282 533 E C -1.438 175.128 176.600 -0.056 0.000 0.992 533 E CA -0.440 55.935 56.400 -0.042 0.000 0.803 533 E CB 1.242 30.925 29.700 -0.027 0.000 1.090 533 E HN 0.546 nan 8.360 nan 0.000 0.396 534 L N 5.478 126.662 121.223 -0.067 0.000 2.334 534 L HA 0.541 4.881 4.340 0.000 0.000 0.270 534 L C -2.081 174.757 176.870 -0.054 0.000 1.018 534 L CA -2.453 52.335 54.840 -0.086 0.000 0.811 534 L CB 1.478 43.453 42.059 -0.139 0.000 1.271 534 L HN 0.501 nan 8.230 nan 0.000 0.443 535 P HA 0.133 nan 4.420 nan 0.000 0.271 535 P C -2.620 174.672 177.300 -0.013 0.000 1.244 535 P CA -1.287 61.800 63.100 -0.021 0.000 0.793 535 P CB -0.595 31.098 31.700 -0.012 0.000 0.984 536 P HA 0.152 nan 4.420 nan 0.000 0.268 536 P C -2.091 175.225 177.300 0.026 0.000 1.204 536 P CA -0.727 62.382 63.100 0.014 0.000 0.768 536 P CB -1.061 30.651 31.700 0.019 0.000 0.842 537 P HA 0.036 nan 4.420 nan 0.000 0.275 537 P C 0.779 178.122 177.300 0.072 0.000 1.228 537 P CA -0.117 63.023 63.100 0.067 0.000 0.786 537 P CB 0.731 32.484 31.700 0.089 0.000 0.927 538 S N 1.900 117.648 115.700 0.080 0.000 2.400 538 S HA -0.150 4.321 4.470 0.000 0.000 0.232 538 S C 0.711 175.359 174.600 0.080 0.000 1.025 538 S CA 0.936 59.178 58.200 0.071 0.000 0.993 538 S CB -0.671 62.569 63.200 0.066 0.000 0.808 538 S HN 0.742 nan 8.310 nan 0.000 0.478 539 K N -1.570 118.894 120.400 0.108 0.000 2.578 539 K HA 0.718 5.038 4.320 0.000 0.000 0.287 539 K C -0.412 176.272 176.600 0.140 0.000 1.010 539 K CA -0.782 55.574 56.287 0.114 0.000 0.889 539 K CB 1.130 33.702 32.500 0.119 0.000 1.514 539 K HN 0.249 nan 8.250 nan 0.000 0.424 540 G N -0.235 108.637 108.800 0.120 0.000 2.342 540 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 540 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 540 G C -2.054 172.903 174.900 0.095 0.000 1.313 540 G CA -0.211 44.961 45.100 0.120 0.000 0.830 540 G HN 0.757 nan 8.290 nan 0.000 0.506 541 V N -0.281 119.689 119.914 0.093 0.000 2.969 541 V HA 0.701 4.821 4.120 0.000 0.000 0.304 541 V C -1.179 174.997 176.094 0.137 0.000 1.192 541 V CA -0.836 61.541 62.300 0.128 0.000 0.962 541 V CB 1.855 33.723 31.823 0.076 0.000 1.045 541 V HN 0.757 nan 8.190 nan 0.000 0.428 542 I N 6.275 126.952 120.570 0.180 0.000 2.392 542 I HA 0.711 4.881 4.170 0.000 0.000 0.295 542 I C -0.238 175.966 176.117 0.145 0.000 0.985 542 I CA -0.774 60.601 61.300 0.125 0.000 1.221 542 I CB 1.775 39.817 38.000 0.070 0.000 1.366 542 I HN 0.566 nan 8.210 nan 0.000 0.467 543 V N 3.925 123.896 119.914 0.095 0.000 3.040 543 V HA 0.765 4.886 4.120 0.000 0.000 0.312 543 V C -2.860 173.253 176.094 0.032 0.000 1.115 543 V CA -2.275 60.073 62.300 0.080 0.000 0.998 543 V CB 1.995 33.866 31.823 0.080 0.000 1.042 543 V HN 0.509 nan 8.190 nan 0.000 0.433 544 P HA 0.571 nan 4.420 nan 0.000 0.287 544 P C -1.103 176.168 177.300 -0.048 0.000 1.270 544 P CA -0.553 62.538 63.100 -0.016 0.000 0.844 544 P CB 1.929 33.609 31.700 -0.032 0.000 1.068 545 V N 2.412 122.275 119.914 -0.085 0.000 2.656 545 V HA 0.313 4.433 4.120 0.000 0.000 0.307 545 V C 0.037 175.908 176.094 -0.372 0.000 1.051 545 V CA -0.829 61.337 62.300 -0.223 0.000 0.893 545 V CB 2.343 34.022 31.823 -0.240 0.000 0.999 545 V HN 0.249 nan 8.190 nan 0.000 0.426 546 V N 4.375 124.038 119.914 -0.418 0.000 2.394 546 V HA 0.462 4.582 4.120 0.000 0.000 0.282 546 V C -0.362 175.348 176.094 -0.639 0.000 1.031 546 V CA -0.627 61.423 62.300 -0.417 0.000 0.881 546 V CB 1.210 32.913 31.823 -0.200 0.000 0.982 546 V HN 0.808 nan 8.190 nan 0.000 0.451 547 H N 3.149 121.920 119.070 -0.498 0.000 2.459 547 H HA 0.658 5.214 4.556 0.000 0.000 0.332 547 H C 0.078 175.163 175.328 -0.405 0.000 1.094 547 H CA -0.272 55.418 56.048 -0.597 0.000 1.224 547 H CB 2.112 31.148 29.762 -1.210 0.000 1.449 547 H HN 0.772 nan 8.280 nan 0.000 0.484 548 T N -0.547 113.951 114.554 -0.093 0.000 2.883 548 T HA 0.566 4.916 4.350 0.000 0.000 0.301 548 T C -0.793 173.925 174.700 0.030 0.000 1.158 548 T CA -0.956 61.136 62.100 -0.014 0.000 1.007 548 T CB 1.919 70.770 68.868 -0.028 0.000 1.186 548 T HN 0.351 nan 8.240 nan 0.000 0.499 549 V N 0.969 120.913 119.914 0.051 0.000 2.777 549 V HA 0.675 4.795 4.120 0.000 0.000 0.306 549 V C 1.122 177.240 176.094 0.040 0.000 1.112 549 V CA 0.162 62.495 62.300 0.054 0.000 0.917 549 V CB 1.526 33.403 31.823 0.089 0.000 1.018 549 V HN 1.335 nan 8.190 nan 0.000 0.426 550 K N 2.716 123.134 120.400 0.029 0.000 2.127 550 K HA -0.175 4.145 4.320 0.000 0.000 0.208 550 K C 1.743 178.358 176.600 0.025 0.000 1.047 550 K CA 2.504 58.804 56.287 0.022 0.000 0.927 550 K CB -1.057 31.453 32.500 0.017 0.000 0.716 550 K HN 1.425 nan 8.250 nan 0.000 0.450 551 S N -1.021 114.699 115.700 0.033 0.000 2.607 551 S HA 0.457 4.927 4.470 0.000 0.000 0.224 551 S C 1.026 175.644 174.600 0.029 0.000 0.969 551 S CA 0.317 58.535 58.200 0.030 0.000 0.927 551 S CB -0.011 63.209 63.200 0.033 0.000 0.772 551 S HN 0.914 nan 8.310 nan 0.000 0.533 552 A N 2.688 125.529 122.820 0.034 0.000 3.204 552 A HA 0.569 4.889 4.320 0.000 0.000 0.327 552 A C -2.724 174.877 177.584 0.028 0.000 0.998 552 A CA -1.608 50.449 52.037 0.032 0.000 0.891 552 A CB 0.318 19.345 19.000 0.045 0.000 1.061 552 A HN 0.347 nan 8.150 nan 0.000 0.478 553 P HA 0.231 nan 4.420 nan 0.000 0.268 553 P C 1.016 178.327 177.300 0.018 0.000 1.205 553 P CA 1.603 64.714 63.100 0.018 0.000 0.771 553 P CB 0.833 32.541 31.700 0.014 0.000 0.858 554 G N 1.348 110.159 108.800 0.018 0.000 2.168 554 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 554 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 554 G C -0.151 174.765 174.900 0.026 0.000 0.997 554 G CA 0.130 45.242 45.100 0.021 0.000 0.708 554 G HN 0.642 nan 8.290 nan 0.000 0.520 555 E N -0.313 119.905 120.200 0.030 0.000 2.212 555 E HA 0.747 5.097 4.350 0.000 0.000 0.268 555 E C 0.120 176.755 176.600 0.058 0.000 0.902 555 E CA -0.115 56.307 56.400 0.036 0.000 0.779 555 E CB 1.979 31.696 29.700 0.029 0.000 1.172 555 E HN 0.772 nan 8.360 nan 0.000 0.409 556 A N 2.260 125.125 122.820 0.074 0.000 2.594 556 A HA 0.845 5.166 4.320 0.000 0.000 0.291 556 A C -1.576 176.127 177.584 0.200 0.000 1.105 556 A CA -0.739 51.348 52.037 0.084 0.000 0.694 556 A CB 0.981 20.003 19.000 0.036 0.000 1.291 556 A HN 0.581 nan 8.150 nan 0.000 0.410 557 F N -1.350 118.660 119.950 0.099 0.000 2.686 557 F HA 0.837 5.364 4.527 0.000 0.000 0.311 557 F C 0.023 175.979 175.800 0.260 0.000 1.128 557 F CA -0.503 57.614 58.000 0.196 0.000 0.946 557 F CB 1.104 40.155 39.000 0.085 0.000 1.336 557 F HN 0.926 nan 8.300 nan 0.000 0.457 558 G N 0.219 109.248 108.800 0.381 0.000 2.454 558 G HA2 0.655 4.615 3.960 0.000 0.000 0.329 558 G HA3 0.655 4.615 3.960 0.000 0.000 0.329 558 G C -1.383 173.728 174.900 0.352 0.000 1.177 558 G CA -0.388 44.837 45.100 0.208 0.000 0.951 558 G HN 1.205 nan 8.290 nan 0.000 0.485 559 S N -0.619 115.244 115.700 0.273 0.000 2.806 559 S HA 0.767 5.237 4.470 0.000 0.000 0.306 559 S C -0.961 173.721 174.600 0.137 0.000 1.167 559 S CA -0.909 57.446 58.200 0.257 0.000 0.847 559 S CB 1.294 64.717 63.200 0.371 0.000 1.216 559 S HN 0.525 nan 8.310 nan 0.000 0.532 560 L N 0.814 122.104 121.223 0.112 0.000 2.346 560 L HA 0.838 5.178 4.340 0.000 0.000 0.274 560 L C -0.172 176.742 176.870 0.072 0.000 1.007 560 L CA -0.950 53.931 54.840 0.068 0.000 0.818 560 L CB 1.832 43.920 42.059 0.048 0.000 1.284 560 L HN 0.985 nan 8.230 nan 0.000 0.424 561 A N 3.749 126.604 122.820 0.059 0.000 2.374 561 A HA 0.768 5.088 4.320 0.000 0.000 0.317 561 A C -1.132 176.490 177.584 0.063 0.000 1.094 561 A CA -0.493 51.581 52.037 0.061 0.000 0.765 561 A CB 1.733 20.766 19.000 0.054 0.000 1.268 561 A HN 0.704 nan 8.150 nan 0.000 0.438 562 I N 2.368 122.978 120.570 0.067 0.000 2.433 562 I HA 0.531 4.701 4.170 0.000 0.000 0.292 562 I C -1.254 174.920 176.117 0.094 0.000 1.001 562 I CA -1.133 60.212 61.300 0.076 0.000 1.119 562 I CB 1.168 39.208 38.000 0.067 0.000 1.289 562 I HN 0.573 nan 8.210 nan 0.000 0.438 563 I N 8.594 129.223 120.570 0.099 0.000 2.330 563 I HA 0.406 4.576 4.170 0.000 0.000 0.289 563 I C -0.287 175.938 176.117 0.179 0.000 1.001 563 I CA -0.548 60.825 61.300 0.121 0.000 1.193 563 I CB 1.144 39.172 38.000 0.047 0.000 1.345 563 I HN 0.442 nan 8.210 nan 0.000 0.461 564 I N 4.490 125.229 120.570 0.282 0.000 2.828 564 I HA 0.719 4.889 4.170 0.000 0.000 0.302 564 I C -2.856 173.534 176.117 0.456 0.000 1.101 564 I CA -2.742 58.750 61.300 0.320 0.000 1.031 564 I CB 2.210 40.346 38.000 0.226 0.000 1.231 564 I HN 0.154 nan 8.210 nan 0.000 0.427 565 P HA 0.465 nan 4.420 nan 0.000 0.274 565 P C 0.044 177.426 177.300 0.137 0.000 1.231 565 P CA 0.523 63.707 63.100 0.140 0.000 0.790 565 P CB 0.839 32.555 31.700 0.026 0.000 0.951 566 G N 1.052 109.819 108.800 -0.056 0.000 2.541 566 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 566 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 566 G C -1.506 173.202 174.900 -0.319 0.000 1.286 566 G CA -0.810 44.149 45.100 -0.235 0.000 0.894 566 G HN 0.474 nan 8.290 nan 0.000 0.575 567 E N 0.174 120.045 120.200 -0.549 0.000 2.102 567 E HA 0.472 4.822 4.350 0.000 0.000 0.263 567 E C -1.111 175.056 176.600 -0.721 0.000 0.894 567 E CA -0.429 55.758 56.400 -0.355 0.000 0.746 567 E CB 0.982 30.628 29.700 -0.089 0.000 1.129 567 E HN 0.432 nan 8.360 nan 0.000 0.416 568 Y N 2.858 123.065 120.300 -0.155 0.000 2.617 568 Y HA 0.193 4.743 4.550 0.000 0.000 0.328 568 Y C -1.657 174.057 175.900 -0.311 0.000 0.946 568 Y CA -2.041 55.949 58.100 -0.184 0.000 1.241 568 Y CB 0.260 38.676 38.460 -0.073 0.000 1.226 568 Y HN 0.505 nan 8.280 nan 0.000 0.582 569 P HA -0.247 nan 4.420 nan 0.000 0.217 569 P C 1.292 178.416 177.300 -0.293 0.000 1.148 569 P CA 1.739 64.435 63.100 -0.673 0.000 0.828 569 P CB 0.408 31.293 31.700 -1.359 0.000 0.783 570 E N 0.708 120.784 120.200 -0.207 0.000 2.338 570 E HA -0.122 4.228 4.350 0.000 0.000 0.197 570 E C 1.817 178.384 176.600 -0.053 0.000 1.007 570 E CA 0.759 57.098 56.400 -0.101 0.000 0.849 570 E CB -1.134 28.525 29.700 -0.069 0.000 0.774 570 E HN 0.333 nan 8.360 nan 0.000 0.506 571 L N 0.469 121.669 121.223 -0.038 0.000 2.558 571 L HA 0.215 4.555 4.340 0.000 0.000 0.225 571 L C 0.961 177.798 176.870 -0.055 0.000 1.128 571 L CA 0.031 54.846 54.840 -0.043 0.000 0.868 571 L CB -0.059 41.979 42.059 -0.036 0.000 1.006 571 L HN 0.007 nan 8.230 nan 0.000 0.454 572 L N -0.316 120.882 121.223 -0.042 0.000 2.334 572 L HA 0.234 4.574 4.340 0.000 0.000 0.275 572 L C 0.460 177.327 176.870 -0.005 0.000 1.036 572 L CA -0.589 54.238 54.840 -0.022 0.000 0.807 572 L CB 1.230 43.297 42.059 0.013 0.000 1.231 572 L HN -0.021 nan 8.230 nan 0.000 0.438 573 D N 1.509 121.919 120.400 0.017 0.000 2.506 573 D HA -0.059 4.581 4.640 0.000 0.000 0.234 573 D C 0.794 177.152 176.300 0.097 0.000 1.143 573 D CA 0.398 54.469 54.000 0.120 0.000 0.871 573 D CB 1.521 42.433 40.800 0.186 0.000 1.190 573 D HN 0.702 nan 8.370 nan 0.000 0.459 574 A N 4.243 127.134 122.820 0.119 0.000 2.070 574 A HA -0.203 4.117 4.320 0.000 0.000 0.220 574 A C 1.744 179.368 177.584 0.066 0.000 1.159 574 A CA 1.237 53.323 52.037 0.080 0.000 0.656 574 A CB -0.418 18.631 19.000 0.082 0.000 0.800 574 A HN 0.763 nan 8.150 nan 0.000 0.453 575 N N -0.794 117.934 118.700 0.047 0.000 2.550 575 N HA -0.037 4.703 4.740 0.000 0.000 0.186 575 N C 1.400 176.915 175.510 0.007 0.000 1.110 575 N CA 0.784 53.834 53.050 -0.000 0.000 0.912 575 N CB 0.012 38.443 38.487 -0.092 0.000 0.968 575 N HN 0.613 nan 8.380 nan 0.000 0.448 576 Q N -0.167 119.657 119.800 0.039 0.000 2.247 576 Q HA 0.178 4.518 4.340 0.000 0.000 0.211 576 Q C -0.259 175.817 176.000 0.126 0.000 0.861 576 Q CA -0.023 55.816 55.803 0.060 0.000 0.949 576 Q CB 0.690 29.461 28.738 0.056 0.000 1.115 576 Q HN 0.334 nan 8.270 nan 0.000 0.507 577 Q N 0.834 120.717 119.800 0.138 0.000 3.004 577 Q HA 0.178 4.518 4.340 0.000 0.000 0.256 577 Q C -1.146 175.086 176.000 0.385 0.000 1.387 577 Q CA 0.064 56.013 55.803 0.243 0.000 0.962 577 Q CB 0.394 29.187 28.738 0.092 0.000 1.676 577 Q HN -0.029 nan 8.270 nan 0.000 0.568 578 V N 2.187 122.318 119.914 0.361 0.000 2.841 578 V HA 0.419 4.539 4.120 0.000 0.000 0.310 578 V C -1.341 174.680 176.094 -0.121 0.000 1.090 578 V CA -0.936 61.426 62.300 0.103 0.000 0.930 578 V CB 2.448 34.288 31.823 0.028 0.000 1.014 578 V HN 0.388 nan 8.190 nan 0.000 0.425 579 L N 4.098 125.050 121.223 -0.452 0.000 2.343 579 L HA 0.758 5.098 4.340 0.000 0.000 0.278 579 L C -0.199 176.225 176.870 -0.744 0.000 0.996 579 L CA 0.609 54.937 54.840 -0.854 0.000 0.831 579 L CB 1.835 43.092 42.059 -1.337 0.000 1.232 579 L HN 0.645 nan 8.230 nan 0.000 0.413 580 S N 2.541 117.835 115.700 -0.677 0.000 2.621 580 S HA 0.687 5.157 4.470 0.000 0.000 0.302 580 S C -1.141 173.035 174.600 -0.707 0.000 1.093 580 S CA -0.476 57.350 58.200 -0.622 0.000 1.017 580 S CB 1.158 64.123 63.200 -0.391 0.000 1.077 580 S HN 0.705 nan 8.310 nan 0.000 0.517 581 H N -0.218 118.689 119.070 -0.272 0.000 2.622 581 H HA 0.493 5.049 4.556 0.000 0.000 0.363 581 H C -0.859 174.314 175.328 -0.258 0.000 1.151 581 H CA -0.610 55.319 56.048 -0.199 0.000 1.184 581 H CB 0.875 30.572 29.762 -0.107 0.000 1.643 581 H HN 0.410 nan 8.280 nan 0.000 0.531 582 F N 0.945 120.902 119.950 0.013 0.000 2.399 582 F HA 0.363 4.890 4.527 0.000 0.000 0.313 582 F C 1.128 176.908 175.800 -0.034 0.000 1.202 582 F CA -0.513 57.447 58.000 -0.067 0.000 1.192 582 F CB 0.515 39.505 39.000 -0.016 0.000 1.256 582 F HN 0.580 nan 8.300 nan 0.000 0.558 583 A N 2.528 125.440 122.820 0.153 0.000 2.561 583 A HA 0.208 4.528 4.320 0.000 0.000 0.234 583 A C 0.604 178.239 177.584 0.085 0.000 1.055 583 A CA -0.187 51.902 52.037 0.086 0.000 0.756 583 A CB -0.404 18.649 19.000 0.089 0.000 0.986 583 A HN 0.926 nan 8.150 nan 0.000 0.505 584 N N 0.025 118.748 118.700 0.038 0.000 1.243 584 N HA -0.224 4.516 4.740 0.000 0.000 0.121 584 N C -0.287 175.226 175.510 0.005 0.000 0.850 584 N CA 1.474 54.534 53.050 0.017 0.000 0.883 584 N CB -0.785 37.715 38.487 0.022 0.000 1.027 584 N HN 0.953 nan 8.380 nan 0.000 0.616 585 D N 0.787 121.188 120.400 0.001 0.000 2.736 585 D HA 0.389 5.029 4.640 0.000 0.000 0.293 585 D C 0.071 176.380 176.300 0.015 0.000 1.241 585 D CA 0.183 54.175 54.000 -0.012 0.000 0.965 585 D CB -0.408 40.374 40.800 -0.031 0.000 0.992 585 D HN 0.526 nan 8.370 nan 0.000 0.510 586 T N -0.852 113.736 114.554 0.057 0.000 3.288 586 T HA 0.588 4.938 4.350 0.000 0.000 0.293 586 T C 0.804 175.547 174.700 0.072 0.000 1.008 586 T CA -0.015 62.109 62.100 0.041 0.000 0.929 586 T CB 0.334 69.210 68.868 0.013 0.000 1.152 586 T HN 0.429 nan 8.240 nan 0.000 0.517 587 G N 0.718 109.613 108.800 0.159 0.000 2.498 587 G HA2 0.295 4.255 3.960 0.000 0.000 0.651 587 G HA3 0.295 4.255 3.960 0.000 0.000 0.651 587 G C -0.880 174.292 174.900 0.454 0.000 1.284 587 G CA -0.501 44.740 45.100 0.234 0.000 0.950 587 G HN 0.869 nan 8.290 nan 0.000 0.511 588 S N -2.063 113.874 115.700 0.395 0.000 2.596 588 S HA 0.783 5.253 4.470 0.000 0.000 0.270 588 S C -0.817 173.860 174.600 0.128 0.000 1.155 588 S CA -0.306 57.987 58.200 0.154 0.000 0.827 588 S CB 2.180 65.348 63.200 -0.054 0.000 1.130 588 S HN 1.573 nan 8.310 nan 0.000 0.467 589 V N 1.085 120.915 119.914 -0.139 0.000 2.483 589 V HA 0.412 4.532 4.120 0.000 0.000 0.297 589 V C -1.270 174.737 176.094 -0.146 0.000 1.027 589 V CA -0.714 61.569 62.300 -0.028 0.000 0.855 589 V CB 1.081 32.868 31.823 -0.059 0.000 0.995 589 V HN 0.926 nan 8.190 nan 0.000 0.424 590 W N 3.441 124.745 121.300 0.007 0.000 2.251 590 W HA 0.521 5.181 4.660 0.000 0.000 0.327 590 W C 1.336 177.850 176.519 -0.008 0.000 1.361 590 W CA 1.585 58.923 57.345 -0.012 0.000 1.234 590 W CB 0.802 30.271 29.460 0.016 0.000 1.212 590 W HN 1.009 nan 8.180 nan 0.000 0.557 591 G N 2.359 111.294 108.800 0.224 0.000 2.179 591 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 591 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 591 G C -0.278 174.644 174.900 0.038 0.000 0.990 591 G CA -0.648 44.535 45.100 0.138 0.000 0.646 591 G HN 0.374 nan 8.290 nan 0.000 0.517 592 I N 1.687 122.241 120.570 -0.026 0.000 2.354 592 I HA 0.477 4.647 4.170 0.000 0.000 0.292 592 I C 1.517 177.562 176.117 -0.121 0.000 0.989 592 I CA 0.458 61.704 61.300 -0.090 0.000 1.188 592 I CB 1.293 39.202 38.000 -0.152 0.000 1.342 592 I HN 0.080 nan 8.210 nan 0.000 0.457 593 G N 5.259 113.997 108.800 -0.103 0.000 3.042 593 G HA2 0.097 4.057 3.960 0.000 0.000 0.212 593 G HA3 0.097 4.057 3.960 0.000 0.000 0.212 593 G C 0.417 175.245 174.900 -0.119 0.000 1.166 593 G CA 0.015 45.054 45.100 -0.102 0.000 0.767 593 G HN 0.618 nan 8.290 nan 0.000 0.546 594 E N 0.538 120.652 120.200 -0.143 0.000 2.266 594 E HA 0.274 4.624 4.350 0.000 0.000 0.268 594 E C -1.285 175.194 176.600 -0.201 0.000 0.879 594 E CA -0.905 55.407 56.400 -0.146 0.000 0.762 594 E CB 1.758 31.386 29.700 -0.120 0.000 1.199 594 E HN -0.070 nan 8.360 nan 0.000 0.422 595 D N 1.581 121.871 120.400 -0.183 0.000 2.382 595 D HA 0.093 4.733 4.640 0.000 0.000 0.240 595 D C -0.345 175.785 176.300 -0.282 0.000 1.146 595 D CA -0.024 53.846 54.000 -0.216 0.000 0.897 595 D CB 0.783 41.509 40.800 -0.123 0.000 1.197 595 D HN 0.246 nan 8.370 nan 0.000 0.432 596 I N 2.714 123.042 120.570 -0.402 0.000 2.336 596 I HA 0.229 4.399 4.170 0.000 0.000 0.292 596 I C -2.197 173.624 176.117 -0.492 0.000 0.991 596 I CA -2.556 58.407 61.300 -0.563 0.000 1.227 596 I CB 1.859 39.349 38.000 -0.850 0.000 1.366 596 I HN 0.060 nan 8.210 nan 0.000 0.466 597 P HA 0.106 nan 4.420 nan 0.000 0.253 597 P C -0.719 176.585 177.300 0.007 0.000 1.281 597 P CA 0.524 63.531 63.100 -0.155 0.000 0.792 597 P CB -0.418 31.263 31.700 -0.033 0.000 1.193 598 F N -2.259 117.757 119.950 0.110 0.000 2.691 598 F HA 0.651 5.178 4.527 0.000 0.000 0.334 598 F C 0.145 176.066 175.800 0.202 0.000 1.107 598 F CA -1.933 56.138 58.000 0.119 0.000 0.991 598 F CB 0.608 39.660 39.000 0.088 0.000 1.400 598 F HN -0.386 nan 8.300 nan 0.000 0.503 599 E N 0.212 120.637 120.200 0.375 0.000 2.349 599 E HA 0.489 4.839 4.350 0.000 0.000 0.265 599 E C 0.079 176.709 176.600 0.049 0.000 1.064 599 E CA -0.406 56.110 56.400 0.193 0.000 0.886 599 E CB 1.444 31.201 29.700 0.094 0.000 1.036 599 E HN 0.869 nan 8.360 nan 0.000 0.413 600 G N 0.717 109.292 108.800 -0.376 0.000 2.641 600 G HA2 0.090 4.050 3.960 0.000 0.000 0.239 600 G HA3 0.090 4.050 3.960 0.000 0.000 0.239 600 G C -0.262 174.443 174.900 -0.325 0.000 1.402 600 G CA -0.364 44.213 45.100 -0.871 0.000 1.046 600 G HN 0.652 nan 8.290 nan 0.000 0.565 601 D N -1.043 119.214 120.400 -0.238 0.000 2.755 601 D HA 0.169 4.809 4.640 0.000 0.000 0.257 601 D C 0.334 176.598 176.300 -0.060 0.000 1.291 601 D CA -0.736 53.212 54.000 -0.087 0.000 0.836 601 D CB -0.969 39.816 40.800 -0.024 0.000 1.059 601 D HN 0.489 nan 8.370 nan 0.000 0.486 605 Y N -0.051 120.353 120.300 0.173 0.000 2.576 605 Y HA 0.751 5.301 4.550 0.000 0.000 0.346 605 Y C 0.451 176.492 175.900 0.235 0.000 1.018 605 Y CA -0.604 57.609 58.100 0.190 0.000 1.050 605 Y CB 2.073 40.655 38.460 0.203 0.000 1.280 605 Y HN 0.589 nan 8.280 nan 0.000 0.474 606 T N 1.456 116.265 114.554 0.425 0.000 2.841 606 T HA 0.716 5.066 4.350 0.000 0.000 0.283 606 T C -0.842 174.027 174.700 0.282 0.000 1.000 606 T CA -0.791 61.533 62.100 0.374 0.000 0.977 606 T CB 1.331 70.423 68.868 0.374 0.000 0.979 606 T HN 0.721 nan 8.240 nan 0.000 0.446 607 A N 3.825 126.775 122.820 0.217 0.000 2.249 607 A HA 0.763 5.083 4.320 0.000 0.000 0.314 607 A C -0.580 177.076 177.584 0.121 0.000 1.290 607 A CA -0.537 51.585 52.037 0.141 0.000 0.893 607 A CB -0.072 18.983 19.000 0.092 0.000 1.165 607 A HN 0.809 nan 8.150 nan 0.000 0.530 608 L N 3.638 124.920 121.223 0.099 0.000 2.365 608 L HA 0.430 4.770 4.340 0.000 0.000 0.273 608 L C -2.435 174.468 176.870 0.054 0.000 1.000 608 L CA -2.371 52.510 54.840 0.068 0.000 0.819 608 L CB 2.543 44.632 42.059 0.049 0.000 1.284 608 L HN 0.396 nan 8.230 nan 0.000 0.418 609 P HA -0.037 nan 4.420 nan 0.000 0.260 609 P C -0.785 176.536 177.300 0.036 0.000 1.185 609 P CA -0.076 63.053 63.100 0.049 0.000 0.763 609 P CB 0.326 32.047 31.700 0.036 0.000 0.776 610 L N 4.763 126.014 121.223 0.047 0.000 2.261 610 L HA 0.253 4.593 4.340 0.000 0.000 0.289 610 L C 1.189 178.080 176.870 0.034 0.000 1.059 610 L CA 0.301 55.163 54.840 0.036 0.000 0.816 610 L CB 0.364 42.448 42.059 0.041 0.000 1.191 610 L HN 0.211 nan 8.230 nan 0.000 0.431 611 K N 3.152 123.564 120.400 0.020 0.000 2.128 611 K HA 0.165 4.485 4.320 0.000 0.000 0.202 611 K C 0.029 176.640 176.600 0.019 0.000 1.050 611 K CA 0.570 56.869 56.287 0.020 0.000 0.966 611 K CB 0.376 32.880 32.500 0.008 0.000 0.759 611 K HN 0.757 nan 8.250 nan 0.000 0.454 612 E N 0.019 120.227 120.200 0.013 0.000 2.378 612 E HA 0.200 4.550 4.350 0.000 0.000 0.283 612 E C -1.553 175.053 176.600 0.010 0.000 0.979 612 E CA -0.525 55.882 56.400 0.013 0.000 0.795 612 E CB 1.307 31.012 29.700 0.008 0.000 1.221 612 E HN 0.071 nan 8.360 nan 0.000 0.428 613 I N 4.190 124.768 120.570 0.013 0.000 2.304 613 I HA 0.247 4.417 4.170 0.000 0.000 0.291 613 I C 0.423 176.545 176.117 0.008 0.000 1.018 613 I CA -0.752 60.555 61.300 0.011 0.000 1.260 613 I CB 0.788 38.797 38.000 0.015 0.000 1.390 613 I HN 0.193 nan 8.210 nan 0.000 0.475 614 K N 6.350 126.753 120.400 0.005 0.000 2.355 614 K HA 0.156 4.476 4.320 0.000 0.000 0.270 614 K C 1.132 177.735 176.600 0.005 0.000 1.003 614 K CA -0.224 56.065 56.287 0.004 0.000 0.957 614 K CB 0.911 33.412 32.500 0.001 0.000 0.939 614 K HN 0.558 nan 8.250 nan 0.000 0.482 615 R N 1.436 121.939 120.500 0.004 0.000 2.127 615 R HA -0.174 4.166 4.340 0.000 0.000 0.238 615 R C 1.339 177.641 176.300 0.005 0.000 1.134 615 R CA 1.740 57.842 56.100 0.005 0.000 0.975 615 R CB -0.296 30.006 30.300 0.003 0.000 0.865 615 R HN 0.642 nan 8.270 nan 0.000 0.447 616 N N -0.202 118.501 118.700 0.004 0.000 2.521 616 N HA -0.033 4.707 4.740 0.000 0.000 0.188 616 N C 1.122 176.636 175.510 0.006 0.000 1.146 616 N CA 1.179 54.231 53.050 0.005 0.000 0.893 616 N CB 0.298 38.786 38.487 0.003 0.000 0.975 616 N HN 0.321 nan 8.380 nan 0.000 0.451 617 G N -1.046 107.758 108.800 0.007 0.000 2.232 617 G HA2 -0.275 3.685 3.960 0.000 0.000 0.226 617 G HA3 -0.275 3.685 3.960 0.000 0.000 0.226 617 G C -0.212 174.693 174.900 0.008 0.000 0.996 617 G CA -0.137 44.969 45.100 0.010 0.000 0.626 617 G HN 0.461 nan 8.290 nan 0.000 0.509 618 N N 1.155 119.857 118.700 0.002 0.000 2.374 618 N HA 0.468 5.208 4.740 0.000 0.000 0.241 618 N C 0.662 176.169 175.510 -0.004 0.000 1.262 618 N CA 0.849 53.896 53.050 -0.004 0.000 0.880 618 N CB 0.534 39.016 38.487 -0.008 0.000 1.105 618 N HN 0.880 nan 8.380 nan 0.000 0.438 619 I N -2.435 118.127 120.570 -0.012 0.000 2.603 619 I HA 0.590 4.760 4.170 0.000 0.000 0.300 619 I C -0.727 175.376 176.117 -0.023 0.000 1.017 619 I CA -1.125 60.168 61.300 -0.011 0.000 1.098 619 I CB 1.777 39.773 38.000 -0.006 0.000 1.279 619 I HN -0.058 nan 8.210 nan 0.000 0.437 620 V N 5.802 125.706 119.914 -0.016 0.000 2.384 620 V HA 0.502 4.622 4.120 0.000 0.000 0.287 620 V C 0.297 176.379 176.094 -0.020 0.000 1.020 620 V CA -0.569 61.718 62.300 -0.021 0.000 0.850 620 V CB 1.321 33.137 31.823 -0.012 0.000 0.987 620 V HN 0.687 nan 8.190 nan 0.000 0.436 621 V N 2.561 122.454 119.914 -0.035 0.000 2.994 621 V HA 0.937 5.057 4.120 0.000 0.000 0.318 621 V C -0.438 175.625 176.094 -0.052 0.000 1.085 621 V CA -0.565 61.713 62.300 -0.037 0.000 0.998 621 V CB 1.913 33.707 31.823 -0.048 0.000 1.063 621 V HN 1.020 nan 8.190 nan 0.000 0.447 622 E N 0.826 120.989 120.200 -0.061 0.000 2.458 622 E HA 0.572 4.922 4.350 0.000 0.000 0.278 622 E C -1.535 174.968 176.600 -0.163 0.000 1.004 622 E CA -1.307 55.028 56.400 -0.109 0.000 0.823 622 E CB 2.212 31.866 29.700 -0.077 0.000 1.396 622 E HN 0.618 nan 8.360 nan 0.000 0.463 623 K N 0.920 121.117 120.400 -0.339 0.000 2.110 623 K HA 0.540 4.860 4.320 0.000 0.000 0.263 623 K C -0.217 176.231 176.600 -0.253 0.000 0.975 623 K CA -0.598 55.423 56.287 -0.442 0.000 0.895 623 K CB 1.215 33.100 32.500 -1.023 0.000 1.060 623 K HN 0.522 nan 8.250 nan 0.000 0.448 624 I N -1.391 119.169 120.570 -0.017 0.000 2.730 624 I HA 0.429 4.599 4.170 0.000 0.000 0.298 624 I C -0.972 175.310 176.117 0.275 0.000 1.089 624 I CA -1.081 60.306 61.300 0.145 0.000 1.041 624 I CB 1.521 39.566 38.000 0.075 0.000 1.235 624 I HN 0.424 nan 8.210 nan 0.000 0.423 625 F N 5.415 125.469 119.950 0.173 0.000 2.406 625 F HA 0.824 5.351 4.527 0.000 0.000 0.358 625 F C -0.039 175.825 175.800 0.108 0.000 1.161 625 F CA -0.128 57.967 58.000 0.158 0.000 1.185 625 F CB -0.049 39.025 39.000 0.123 0.000 1.421 625 F HN 0.856 nan 8.300 nan 0.000 0.576 626 A N 3.341 126.004 122.820 -0.262 0.000 2.540 626 A HA 0.683 5.003 4.320 0.000 0.000 0.291 626 A C -0.368 177.103 177.584 -0.188 0.000 1.083 626 A CA -0.429 51.478 52.037 -0.217 0.000 0.650 626 A CB 0.027 19.025 19.000 -0.003 0.000 1.292 626 A HN 0.898 nan 8.150 nan 0.000 0.435 627 G N -0.393 108.328 108.800 -0.131 0.000 2.611 627 G HA2 0.544 4.504 3.960 0.000 0.000 0.273 627 G HA3 0.544 4.504 3.960 0.000 0.000 0.273 627 G C -2.602 172.273 174.900 -0.040 0.000 1.305 627 G CA -1.125 43.923 45.100 -0.086 0.000 1.010 627 G HN 0.537 nan 8.290 nan 0.000 0.509 628 P HA 0.188 nan 4.420 nan 0.000 0.272 628 P C 0.226 177.507 177.300 -0.032 0.000 1.240 628 P CA -0.335 62.755 63.100 -0.017 0.000 0.791 628 P CB 0.628 32.312 31.700 -0.027 0.000 0.978 632 P HA 0.126 nan 4.420 nan 0.000 0.261 632 P C 1.281 178.583 177.300 0.004 0.000 1.268 632 P CA 0.853 63.941 63.100 -0.020 0.000 0.833 632 P CB 0.810 32.507 31.700 -0.005 0.000 1.231 633 S N -0.439 115.258 115.700 -0.005 0.000 2.593 633 S HA 0.231 4.701 4.470 0.000 0.000 0.217 633 S C 1.660 176.277 174.600 0.028 0.000 0.966 633 S CA 0.328 58.536 58.200 0.013 0.000 0.914 633 S CB -0.617 62.583 63.200 0.000 0.000 0.776 633 S HN 0.103 nan 8.310 nan 0.000 0.523 634 A N 0.685 123.516 122.820 0.018 0.000 2.251 634 A HA 0.243 4.563 4.320 0.000 0.000 0.209 634 A C 2.035 179.664 177.584 0.075 0.000 1.187 634 A CA 0.164 52.222 52.037 0.034 0.000 0.823 634 A CB -0.355 18.644 19.000 -0.002 0.000 0.846 634 A HN 0.627 nan 8.150 nan 0.000 0.486 635 Q N -0.831 119.032 119.800 0.106 0.000 2.124 635 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 635 Q C 1.977 178.105 176.000 0.214 0.000 0.977 635 Q CA 1.464 57.420 55.803 0.255 0.000 0.850 635 Q CB -0.313 28.607 28.738 0.304 0.000 0.901 635 Q HN 0.636 nan 8.270 nan 0.000 0.429 636 L N 0.344 121.625 121.223 0.097 0.000 1.994 636 L HA -0.084 4.256 4.340 0.000 0.000 0.208 636 L C 2.080 178.909 176.870 -0.068 0.000 1.071 636 L CA 2.478 57.321 54.840 0.006 0.000 0.745 636 L CB -1.163 40.926 42.059 0.050 0.000 0.892 636 L HN 0.152 nan 8.230 nan 0.000 0.431 637 G N -0.361 108.445 108.800 0.010 0.000 2.446 637 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 637 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 637 G C 1.638 176.509 174.900 -0.047 0.000 1.168 637 G CA 1.189 46.263 45.100 -0.043 0.000 0.771 637 G HN 0.453 nan 8.290 nan 0.000 0.551 638 L N 0.514 121.781 121.223 0.073 0.000 2.046 638 L HA -0.093 4.247 4.340 0.000 0.000 0.208 638 L C 3.127 180.127 176.870 0.218 0.000 1.077 638 L CA 1.360 56.303 54.840 0.172 0.000 0.747 638 L CB -0.461 41.765 42.059 0.277 0.000 0.896 638 L HN 0.353 nan 8.230 nan 0.000 0.432 639 S N 0.018 115.798 115.700 0.133 0.000 2.370 639 S HA -0.172 4.298 4.470 0.000 0.000 0.226 639 S C 1.990 176.479 174.600 -0.185 0.000 1.033 639 S CA 1.336 59.404 58.200 -0.221 0.000 1.011 639 S CB -0.221 62.631 63.200 -0.580 0.000 0.852 639 S HN 0.295 nan 8.310 nan 0.000 0.457 640 L N 0.647 121.740 121.223 -0.217 0.000 2.056 640 L HA -0.040 4.300 4.340 0.000 0.000 0.207 640 L C 2.472 179.242 176.870 -0.166 0.000 1.078 640 L CA 0.876 55.566 54.840 -0.249 0.000 0.749 640 L CB -0.600 41.183 42.059 -0.461 0.000 0.901 640 L HN 0.335 nan 8.230 nan 0.000 0.433 641 L N 0.239 121.378 121.223 -0.142 0.000 2.051 641 L HA -0.204 4.136 4.340 0.000 0.000 0.214 641 L C 2.351 179.173 176.870 -0.080 0.000 1.076 641 L CA 2.265 57.038 54.840 -0.112 0.000 0.758 641 L CB -0.368 41.581 42.059 -0.185 0.000 0.890 641 L HN 0.240 nan 8.230 nan 0.000 0.433 642 V N -4.385 115.478 119.914 -0.085 0.000 3.174 642 V HA 0.106 4.226 4.120 0.000 0.000 0.254 642 V C 1.575 177.633 176.094 -0.059 0.000 1.120 642 V CA 1.501 63.757 62.300 -0.073 0.000 1.114 642 V CB -0.636 31.079 31.823 -0.180 0.000 0.756 642 V HN 0.511 nan 8.190 nan 0.000 0.467 643 N N -0.101 118.553 118.700 -0.076 0.000 2.397 643 N HA 0.121 4.861 4.740 0.000 0.000 0.190 643 N C 1.102 176.575 175.510 -0.062 0.000 1.099 643 N CA 0.788 53.793 53.050 -0.075 0.000 0.876 643 N CB 0.475 38.897 38.487 -0.107 0.000 1.143 643 N HN 0.433 nan 8.380 nan 0.000 0.468 644 D N -0.070 120.288 120.400 -0.070 0.000 2.504 644 D HA 0.197 4.837 4.640 0.000 0.000 0.276 644 D C 0.076 176.355 176.300 -0.035 0.000 1.073 644 D CA 0.164 54.129 54.000 -0.058 0.000 0.905 644 D CB 1.375 42.123 40.800 -0.087 0.000 1.350 644 D HN 0.068 nan 8.370 nan 0.000 0.496 645 I N 2.235 122.784 120.570 -0.035 0.000 2.371 645 I HA 0.051 4.221 4.170 0.000 0.000 0.290 645 I C 1.369 177.499 176.117 0.022 0.000 1.028 645 I CA 0.213 61.511 61.300 -0.003 0.000 1.345 645 I CB 1.348 39.346 38.000 -0.002 0.000 1.407 645 I HN -0.144 nan 8.210 nan 0.000 0.501 646 E N 3.626 123.843 120.200 0.028 0.000 2.306 646 E HA 0.139 4.489 4.350 0.000 0.000 0.201 646 E C -0.439 176.188 176.600 0.045 0.000 0.874 646 E CA 0.234 56.655 56.400 0.035 0.000 0.972 646 E CB 0.772 30.487 29.700 0.024 0.000 0.957 646 E HN 0.569 nan 8.360 nan 0.000 0.492 647 D N 0.318 120.742 120.400 0.041 0.000 2.629 647 D HA 0.402 5.042 4.640 0.000 0.000 0.250 647 D C 0.353 176.682 176.300 0.047 0.000 1.126 647 D CA 0.249 54.274 54.000 0.042 0.000 0.852 647 D CB 2.088 42.907 40.800 0.032 0.000 1.335 647 D HN 0.212 nan 8.370 nan 0.000 0.518 648 G N 0.697 109.529 108.800 0.054 0.000 2.750 648 G HA2 -0.169 3.791 3.960 0.000 0.000 0.228 648 G HA3 -0.169 3.791 3.960 0.000 0.000 0.228 648 G C -0.697 174.243 174.900 0.066 0.000 1.367 648 G CA -0.571 44.562 45.100 0.055 0.000 0.871 648 G HN 0.489 nan 8.290 nan 0.000 0.560 649 V N 1.615 121.568 119.914 0.066 0.000 2.409 649 V HA 0.525 4.645 4.120 0.000 0.000 0.291 649 V C -1.863 174.281 176.094 0.083 0.000 1.020 649 V CA -1.207 61.141 62.300 0.081 0.000 0.848 649 V CB 1.790 33.658 31.823 0.075 0.000 0.990 649 V HN 0.706 nan 8.190 nan 0.000 0.430 650 P HA 0.255 nan 4.420 nan 0.000 0.267 650 P C -0.077 177.270 177.300 0.078 0.000 1.205 650 P CA -0.150 63.026 63.100 0.126 0.000 0.765 650 P CB 0.529 32.383 31.700 0.256 0.000 0.828 654 F N 2.105 122.057 119.950 0.004 0.000 2.408 654 F HA 0.760 5.287 4.527 0.000 0.000 0.344 654 F C 0.673 176.473 175.800 -0.000 0.000 1.112 654 F CA -0.293 57.709 58.000 0.004 0.000 1.096 654 F CB 1.988 40.992 39.000 0.007 0.000 1.129 654 F HN 0.428 nan 8.300 nan 0.000 0.486 655 T N 1.838 116.492 114.554 0.166 0.000 2.921 655 T HA 0.774 5.124 4.350 0.000 0.000 0.297 655 T C -0.584 174.169 174.700 0.088 0.000 1.013 655 T CA -0.372 61.785 62.100 0.096 0.000 0.990 655 T CB 1.048 69.937 68.868 0.035 0.000 1.023 655 T HN 1.094 nan 8.240 nan 0.000 0.447 656 G N 2.875 111.717 108.800 0.070 0.000 2.352 656 G HA2 0.310 4.270 3.960 0.000 0.000 0.303 656 G HA3 0.310 4.270 3.960 0.000 0.000 0.303 656 G C -1.523 173.411 174.900 0.056 0.000 1.593 656 G CA -0.837 44.295 45.100 0.054 0.000 0.963 656 G HN 0.821 nan 8.290 nan 0.000 0.685 657 E N 0.001 120.229 120.200 0.046 0.000 2.313 657 E HA 0.514 4.864 4.350 0.000 0.000 0.272 657 E C -0.146 176.490 176.600 0.061 0.000 1.038 657 E CA -0.842 55.593 56.400 0.060 0.000 0.863 657 E CB 0.692 30.417 29.700 0.042 0.000 1.060 657 E HN 0.268 nan 8.360 nan 0.000 0.402 658 I N 3.286 123.913 120.570 0.095 0.000 2.336 658 I HA 0.258 4.428 4.170 0.000 0.000 0.292 658 I C 0.773 176.932 176.117 0.070 0.000 0.991 658 I CA -0.472 60.860 61.300 0.053 0.000 1.227 658 I CB 0.362 38.361 38.000 -0.001 0.000 1.366 658 I HN 0.625 nan 8.210 nan 0.000 0.466 659 A N 5.367 128.206 122.820 0.032 0.000 2.387 659 A HA 0.075 4.395 4.320 0.000 0.000 0.251 659 A C 1.179 178.790 177.584 0.044 0.000 1.113 659 A CA -0.048 52.009 52.037 0.034 0.000 0.794 659 A CB 0.117 19.126 19.000 0.016 0.000 1.069 659 A HN 0.757 nan 8.150 nan 0.000 0.506 660 D N -0.018 120.406 120.400 0.041 0.000 2.221 660 D HA -0.157 4.483 4.640 0.000 0.000 0.204 660 D C 1.190 177.509 176.300 0.032 0.000 0.982 660 D CA 1.726 55.754 54.000 0.046 0.000 0.857 660 D CB -0.223 40.597 40.800 0.033 0.000 0.934 660 D HN 0.735 nan 8.370 nan 0.000 0.475 661 D N 0.682 121.089 120.400 0.012 0.000 2.378 661 D HA -0.157 4.483 4.640 0.000 0.000 0.222 661 D C 0.350 176.636 176.300 -0.024 0.000 0.980 661 D CA 0.324 54.322 54.000 -0.004 0.000 0.907 661 D CB -0.506 40.289 40.800 -0.009 0.000 0.899 661 D HN 0.195 nan 8.370 nan 0.000 0.527 662 E N -1.243 118.938 120.200 -0.032 0.000 2.883 662 E HA -0.329 4.021 4.350 0.000 0.000 0.271 662 E C 0.537 177.055 176.600 -0.137 0.000 1.049 662 E CA 1.111 57.447 56.400 -0.107 0.000 0.817 662 E CB -1.110 28.521 29.700 -0.114 0.000 1.407 662 E HN 0.584 nan 8.360 nan 0.000 0.434 663 E N -0.757 119.391 120.200 -0.087 0.000 2.550 663 E HA 0.071 4.421 4.350 0.000 0.000 0.206 663 E C -0.080 176.488 176.600 -0.053 0.000 0.845 663 E CA 0.668 57.022 56.400 -0.077 0.000 1.461 663 E CB 0.770 30.437 29.700 -0.056 0.000 1.452 663 E HN 0.063 nan 8.360 nan 0.000 0.780 664 T N 1.701 116.234 114.554 -0.035 0.000 2.869 664 T HA 0.423 4.773 4.350 0.000 0.000 0.295 664 T C 0.208 174.900 174.700 -0.012 0.000 0.987 664 T CA -0.119 61.970 62.100 -0.017 0.000 1.109 664 T CB 0.772 69.635 68.868 -0.008 0.000 0.932 664 T HN 0.109 nan 8.240 nan 0.000 0.518 665 I N 3.717 124.286 120.570 -0.002 0.000 2.312 665 I HA 0.359 4.529 4.170 0.000 0.000 0.290 665 I C -0.114 176.012 176.117 0.016 0.000 1.008 665 I CA -0.631 60.675 61.300 0.010 0.000 1.226 665 I CB 0.857 38.868 38.000 0.019 0.000 1.371 665 I HN 0.458 nan 8.210 nan 0.000 0.468 666 I N 8.966 129.547 120.570 0.019 0.000 2.371 666 I HA 0.264 4.434 4.170 0.000 0.000 0.290 666 I C -1.812 174.317 176.117 0.020 0.000 1.028 666 I CA -1.712 59.599 61.300 0.019 0.000 1.345 666 I CB 0.716 38.728 38.000 0.019 0.000 1.407 666 I HN 0.336 nan 8.210 nan 0.000 0.501 667 P HA 0.231 nan 4.420 nan 0.000 0.274 667 P C -0.833 176.475 177.300 0.012 0.000 1.260 667 P CA -0.067 63.042 63.100 0.016 0.000 0.793 667 P CB 0.753 32.461 31.700 0.013 0.000 1.048 668 I N -2.925 117.650 120.570 0.009 0.000 3.239 668 I HA 0.521 4.691 4.170 0.000 0.000 0.314 668 I C -0.818 175.298 176.117 -0.001 0.000 1.126 668 I CA -1.232 60.070 61.300 0.003 0.000 0.973 668 I CB 0.730 38.731 38.000 0.001 0.000 1.252 668 I HN 0.175 nan 8.210 nan 0.000 0.463 669 C N 2.194 121.490 119.300 -0.006 0.000 2.452 669 C HA 0.695 5.155 4.460 0.000 0.000 0.379 669 C C 0.994 175.978 174.990 -0.010 0.000 1.275 669 C CA 0.699 59.713 59.018 -0.007 0.000 2.056 669 C CB -0.458 27.276 27.740 -0.010 0.000 2.506 669 C HN 1.331 nan 8.230 nan 0.000 0.560 670 G N 3.331 112.129 108.800 -0.003 0.000 2.341 670 G HA2 -0.160 3.800 3.960 0.000 0.000 0.278 670 G HA3 -0.160 3.800 3.960 0.000 0.000 0.278 670 G C 0.247 175.142 174.900 -0.008 0.000 1.111 670 G CA 0.254 45.354 45.100 -0.000 0.000 0.982 670 G HN 1.104 nan 8.290 nan 0.000 0.502 671 V N -1.970 117.939 119.914 -0.008 0.000 2.407 671 V HA -0.139 3.981 4.120 0.000 0.000 0.248 671 V C 2.373 178.450 176.094 -0.030 0.000 1.055 671 V CA 2.268 64.558 62.300 -0.017 0.000 1.049 671 V CB -0.394 31.424 31.823 -0.009 0.000 0.662 671 V HN 0.371 nan 8.190 nan 0.000 0.455 672 D N 0.536 120.926 120.400 -0.017 0.000 2.144 672 D HA -0.029 4.611 4.640 0.000 0.000 0.200 672 D C 2.105 178.374 176.300 -0.053 0.000 0.978 672 D CA 1.367 55.350 54.000 -0.027 0.000 0.833 672 D CB -0.190 40.608 40.800 -0.004 0.000 0.961 672 D HN 0.467 nan 8.370 nan 0.000 0.470 673 I N 0.930 121.494 120.570 -0.009 0.000 2.286 673 I HA -0.193 3.977 4.170 0.000 0.000 0.245 673 I C 2.411 178.516 176.117 -0.021 0.000 1.104 673 I CA 0.792 62.108 61.300 0.027 0.000 1.397 673 I CB -0.189 37.875 38.000 0.106 0.000 1.072 673 I HN -0.079 nan 8.210 nan 0.000 0.417 674 A N 0.862 123.656 122.820 -0.044 0.000 1.940 674 A HA -0.199 4.121 4.320 0.000 0.000 0.219 674 A C 2.518 180.011 177.584 -0.152 0.000 1.176 674 A CA 1.952 53.945 52.037 -0.072 0.000 0.631 674 A CB -0.750 18.214 19.000 -0.060 0.000 0.814 674 A HN 0.445 nan 8.150 nan 0.000 0.446 675 A N -0.175 122.527 122.820 -0.197 0.000 1.898 675 A HA -0.036 4.284 4.320 0.000 0.000 0.216 675 A C 2.097 179.301 177.584 -0.633 0.000 1.181 675 A CA 1.430 53.225 52.037 -0.404 0.000 0.620 675 A CB -0.557 18.315 19.000 -0.213 0.000 0.819 675 A HN 0.493 nan 8.150 nan 0.000 0.442 676 I N -0.209 120.164 120.570 -0.329 0.000 2.226 676 I HA -0.278 3.892 4.170 0.000 0.000 0.245 676 I C 2.968 178.981 176.117 -0.174 0.000 1.100 676 I CA 1.060 62.206 61.300 -0.258 0.000 1.374 676 I CB -0.312 37.486 38.000 -0.337 0.000 1.057 676 I HN 0.354 nan 8.210 nan 0.000 0.413 677 A N 0.765 123.519 122.820 -0.110 0.000 1.877 677 A HA -0.174 4.146 4.320 0.000 0.000 0.216 677 A C 2.573 180.123 177.584 -0.057 0.000 1.186 677 A CA 1.885 53.910 52.037 -0.020 0.000 0.620 677 A CB -1.016 18.005 19.000 0.036 0.000 0.822 677 A HN 0.414 nan 8.150 nan 0.000 0.443 678 A N -0.094 122.641 122.820 -0.140 0.000 1.869 678 A HA -0.278 4.042 4.320 0.000 0.000 0.218 678 A C 1.896 179.450 177.584 -0.049 0.000 1.203 678 A CA 2.003 53.963 52.037 -0.129 0.000 0.638 678 A CB -1.344 17.535 19.000 -0.202 0.000 0.831 678 A HN 0.790 nan 8.150 nan 0.000 0.450 679 H N -0.418 118.634 119.070 -0.029 0.000 2.456 679 H HA -0.048 4.508 4.556 0.000 0.000 0.296 679 H C 1.834 177.150 175.328 -0.020 0.000 1.079 679 H CA 0.954 56.984 56.048 -0.031 0.000 1.322 679 H CB -0.019 29.718 29.762 -0.042 0.000 1.388 679 H HN 0.647 nan 8.280 nan 0.000 0.538 680 E N 0.851 121.093 120.200 0.069 0.000 2.347 680 E HA -0.115 4.235 4.350 0.000 0.000 0.196 680 E C 1.336 177.962 176.600 0.044 0.000 1.008 680 E CA 0.524 56.955 56.400 0.051 0.000 0.852 680 E CB 0.119 29.846 29.700 0.044 0.000 0.783 680 E HN 0.636 nan 8.360 nan 0.000 0.505 681 Q N -0.538 119.287 119.800 0.041 0.000 2.219 681 Q HA 0.127 4.467 4.340 0.000 0.000 0.209 681 Q C 0.658 176.677 176.000 0.031 0.000 0.854 681 Q CA 0.313 56.135 55.803 0.032 0.000 0.960 681 Q CB 1.361 30.114 28.738 0.026 0.000 1.116 681 Q HN 0.362 nan 8.270 nan 0.000 0.500 682 G N 1.379 110.206 108.800 0.046 0.000 2.143 682 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 682 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 682 G C -0.101 174.819 174.900 0.033 0.000 0.991 682 G CA 0.035 45.156 45.100 0.035 0.000 0.689 682 G HN 0.236 nan 8.290 nan 0.000 0.522 683 L N 1.148 122.402 121.223 0.052 0.000 2.334 683 L HA 0.577 4.917 4.340 0.000 0.000 0.273 683 L C -1.773 175.136 176.870 0.065 0.000 1.013 683 L CA -2.561 52.292 54.840 0.023 0.000 0.816 683 L CB 2.034 44.085 42.059 -0.012 0.000 1.278 683 L HN -0.093 nan 8.230 nan 0.000 0.431 684 P HA 0.143 nan 4.420 nan 0.000 0.275 684 P C -1.027 176.239 177.300 -0.057 0.000 1.228 684 P CA -0.487 62.624 63.100 0.018 0.000 0.786 684 P CB 1.463 33.139 31.700 -0.039 0.000 0.927 685 L N 3.818 125.027 121.223 -0.024 0.000 2.289 685 L HA 0.421 4.761 4.340 0.000 0.000 0.285 685 L C -0.627 176.187 176.870 -0.092 0.000 1.049 685 L CA -0.382 54.402 54.840 -0.093 0.000 0.804 685 L CB 0.285 42.295 42.059 -0.082 0.000 1.195 685 L HN 0.164 nan 8.230 nan 0.000 0.428 686 I N 4.990 125.469 120.570 -0.152 0.000 2.433 686 I HA 0.862 5.032 4.170 0.000 0.000 0.292 686 I C 0.484 176.619 176.117 0.030 0.000 1.001 686 I CA -0.301 60.943 61.300 -0.094 0.000 1.119 686 I CB 0.589 38.435 38.000 -0.257 0.000 1.289 686 I HN 0.767 nan 8.210 nan 0.000 0.438 687 G N 4.718 113.554 108.800 0.060 0.000 2.348 687 G HA2 0.120 4.080 3.960 0.000 0.000 0.296 687 G HA3 0.120 4.080 3.960 0.000 0.000 0.296 687 G C -1.441 173.492 174.900 0.055 0.000 1.258 687 G CA -0.499 44.648 45.100 0.079 0.000 0.868 687 G HN 0.453 nan 8.290 nan 0.000 0.488 688 N N 1.039 119.765 118.700 0.044 0.000 2.914 688 N HA 0.355 5.095 4.740 0.000 0.000 0.304 688 N C -0.334 175.190 175.510 0.024 0.000 1.727 688 N CA -0.254 52.816 53.050 0.033 0.000 0.986 688 N CB -0.155 38.350 38.487 0.031 0.000 1.297 688 N HN 0.762 nan 8.380 nan 0.000 0.490 689 Q N -0.916 118.897 119.800 0.022 0.000 2.721 689 Q HA 0.467 4.807 4.340 0.000 0.000 0.282 689 Q C -3.210 172.799 176.000 0.015 0.000 0.932 689 Q CA -1.733 54.080 55.803 0.016 0.000 0.816 689 Q CB 0.914 29.660 28.738 0.014 0.000 1.506 689 Q HN -0.017 nan 8.270 nan 0.000 0.399 690 P HA 0.166 nan 4.420 nan 0.000 0.269 690 P C 0.668 177.976 177.300 0.012 0.000 1.209 690 P CA 1.769 64.876 63.100 0.012 0.000 0.776 690 P CB 0.560 32.266 31.700 0.011 0.000 0.876 691 G N 0.429 109.238 108.800 0.015 0.000 2.279 691 G HA2 -0.220 3.740 3.960 0.000 0.000 0.223 691 G HA3 -0.220 3.740 3.960 0.000 0.000 0.223 691 G C 0.212 175.125 174.900 0.022 0.000 1.015 691 G CA 0.106 45.217 45.100 0.017 0.000 0.621 691 G HN 0.717 nan 8.290 nan 0.000 0.506 692 V N -1.138 118.787 119.914 0.018 0.000 3.185 692 V HA 0.603 4.723 4.120 0.000 0.000 0.305 692 V C 1.174 177.288 176.094 0.034 0.000 1.090 692 V CA 0.734 63.045 62.300 0.018 0.000 1.107 692 V CB 1.138 32.967 31.823 0.011 0.000 1.061 692 V HN 0.103 nan 8.190 nan 0.000 0.480 693 D N 0.615 121.039 120.400 0.041 0.000 2.249 693 D HA 0.107 4.747 4.640 0.000 0.000 0.205 693 D C 0.304 176.609 176.300 0.008 0.000 0.962 693 D CA 1.179 55.200 54.000 0.035 0.000 0.860 693 D CB 0.440 41.275 40.800 0.058 0.000 0.955 693 D HN 0.841 nan 8.370 nan 0.000 0.505 694 E N 0.895 121.098 120.200 0.004 0.000 2.287 694 E HA 0.184 4.534 4.350 0.000 0.000 0.274 694 E C -0.906 175.706 176.600 0.019 0.000 0.896 694 E CA -0.417 55.987 56.400 0.007 0.000 0.788 694 E CB 2.188 31.886 29.700 -0.003 0.000 1.244 694 E HN 0.023 nan 8.360 nan 0.000 0.408 695 E N 1.702 121.918 120.200 0.026 0.000 2.301 695 E HA 0.360 4.710 4.350 0.000 0.000 0.275 695 E C -0.214 176.415 176.600 0.049 0.000 1.030 695 E CA -0.757 55.663 56.400 0.035 0.000 0.852 695 E CB 1.927 31.643 29.700 0.027 0.000 1.060 695 E HN 0.243 nan 8.360 nan 0.000 0.401 696 V N -1.165 118.785 119.914 0.059 0.000 2.443 696 V HA 0.512 4.632 4.120 0.000 0.000 0.293 696 V C 0.907 177.029 176.094 0.048 0.000 1.021 696 V CA -0.686 61.654 62.300 0.067 0.000 0.848 696 V CB 0.951 32.835 31.823 0.102 0.000 0.998 696 V HN 0.788 nan 8.190 nan 0.000 0.424 697 R N 3.363 123.883 120.500 0.034 0.000 2.189 697 R HA 0.144 4.484 4.340 0.000 0.000 0.223 697 R C 0.659 176.967 176.300 0.013 0.000 1.092 697 R CA 1.926 58.039 56.100 0.021 0.000 0.989 697 R CB -1.074 29.234 30.300 0.013 0.000 0.876 697 R HN 1.127 nan 8.270 nan 0.000 0.457 698 N N -4.540 114.168 118.700 0.013 0.000 3.020 698 N HA 0.059 4.799 4.740 0.000 0.000 0.248 698 N C 0.550 176.055 175.510 -0.009 0.000 1.480 698 N CA 0.060 53.107 53.050 -0.004 0.000 0.874 698 N CB 0.550 39.028 38.487 -0.015 0.000 1.433 698 N HN -0.021 nan 8.380 nan 0.000 0.530 699 T N -3.662 110.868 114.554 -0.040 0.000 2.915 699 T HA -0.137 4.213 4.350 0.000 0.000 0.269 699 T C 1.637 176.308 174.700 -0.048 0.000 1.071 699 T CA 1.702 63.762 62.100 -0.068 0.000 1.132 699 T CB -0.539 68.255 68.868 -0.123 0.000 0.878 699 T HN 0.479 nan 8.240 nan 0.000 0.479 700 S N 0.953 116.633 115.700 -0.032 0.000 2.359 700 S HA 0.018 4.488 4.470 0.000 0.000 0.224 700 S C 1.941 176.558 174.600 0.028 0.000 1.035 700 S CA 1.127 59.318 58.200 -0.015 0.000 1.018 700 S CB -0.573 62.611 63.200 -0.028 0.000 0.876 700 S HN 0.600 nan 8.310 nan 0.000 0.448 701 L N 0.895 122.143 121.223 0.041 0.000 2.156 701 L HA 0.031 4.371 4.340 0.000 0.000 0.208 701 L C 2.884 179.838 176.870 0.141 0.000 1.095 701 L CA 0.912 55.814 54.840 0.103 0.000 0.770 701 L CB -0.645 41.459 42.059 0.076 0.000 0.914 701 L HN 0.393 nan 8.230 nan 0.000 0.439 702 A N 0.360 123.239 122.820 0.097 0.000 1.865 702 A HA -0.243 4.077 4.320 0.000 0.000 0.217 702 A C 2.541 180.174 177.584 0.083 0.000 1.191 702 A CA 2.009 54.116 52.037 0.117 0.000 0.623 702 A CB -0.812 18.206 19.000 0.030 0.000 0.826 702 A HN 0.393 nan 8.150 nan 0.000 0.444 703 A N -1.181 121.657 122.820 0.030 0.000 1.902 703 A HA -0.169 4.152 4.320 0.000 0.000 0.217 703 A C 2.023 179.654 177.584 0.077 0.000 1.181 703 A CA 2.183 54.231 52.037 0.018 0.000 0.623 703 A CB -0.926 18.071 19.000 -0.005 0.000 0.818 703 A HN 0.771 nan 8.150 nan 0.000 0.443 704 H N -0.183 118.893 119.070 0.010 0.000 2.289 704 H HA -0.096 4.460 4.556 0.000 0.000 0.296 704 H C 1.816 177.166 175.328 0.037 0.000 1.091 704 H CA 1.982 58.041 56.048 0.018 0.000 1.274 704 H CB -0.348 29.422 29.762 0.013 0.000 1.364 704 H HN 0.324 nan 8.280 nan 0.000 0.490 705 L N -0.258 120.959 121.223 -0.009 0.000 2.079 705 L HA -0.175 4.165 4.340 0.000 0.000 0.210 705 L C 2.302 179.172 176.870 -0.001 0.000 1.081 705 L CA 1.560 56.379 54.840 -0.035 0.000 0.752 705 L CB -0.333 41.773 42.059 0.079 0.000 0.896 705 L HN 0.397 nan 8.230 nan 0.000 0.433 706 I N -0.720 119.889 120.570 0.066 0.000 2.226 706 I HA -0.315 3.855 4.170 0.000 0.000 0.245 706 I C 2.648 178.774 176.117 0.014 0.000 1.100 706 I CA 0.991 62.340 61.300 0.081 0.000 1.374 706 I CB -0.226 37.828 38.000 0.089 0.000 1.057 706 I HN 0.361 nan 8.210 nan 0.000 0.413 707 Q N 0.124 119.910 119.800 -0.023 0.000 2.084 707 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 707 Q C 2.424 178.380 176.000 -0.073 0.000 0.978 707 Q CA 2.326 58.106 55.803 -0.038 0.000 0.844 707 Q CB -0.737 27.987 28.738 -0.023 0.000 0.898 707 Q HN 0.625 nan 8.270 nan 0.000 0.426 708 T N -3.365 111.096 114.554 -0.155 0.000 2.995 708 T HA 0.105 4.455 4.350 0.000 0.000 0.269 708 T C 1.622 176.280 174.700 -0.071 0.000 1.091 708 T CA 1.313 63.331 62.100 -0.137 0.000 1.128 708 T CB -0.012 68.724 68.868 -0.221 0.000 0.891 708 T HN 0.447 nan 8.240 nan 0.000 0.492 709 G N 1.479 110.251 108.800 -0.047 0.000 2.562 709 G HA2 -0.316 3.644 3.960 0.000 0.000 0.241 709 G HA3 -0.316 3.644 3.960 0.000 0.000 0.241 709 G C 0.510 175.395 174.900 -0.025 0.000 1.120 709 G CA 1.118 46.206 45.100 -0.020 0.000 0.673 709 G HN 1.290 nan 8.290 nan 0.000 0.519 710 T N -1.612 112.920 114.554 -0.037 0.000 2.907 710 T HA 0.705 5.055 4.350 0.000 0.000 0.290 710 T C -0.006 174.672 174.700 -0.038 0.000 1.066 710 T CA -0.664 61.417 62.100 -0.032 0.000 1.012 710 T CB 2.367 71.220 68.868 -0.025 0.000 1.184 710 T HN 0.691 nan 8.240 nan 0.000 0.522 711 L N 2.155 123.363 121.223 -0.024 0.000 2.360 711 L HA 0.342 4.682 4.340 0.000 0.000 0.276 711 L C -2.023 174.840 176.870 -0.011 0.000 1.121 711 L CA -1.848 52.984 54.840 -0.013 0.000 0.845 711 L CB 0.712 42.769 42.059 -0.002 0.000 1.143 711 L HN 0.602 nan 8.230 nan 0.000 0.452 712 P HA -0.012 nan 4.420 nan 0.000 0.265 712 P C -0.834 176.471 177.300 0.008 0.000 1.187 712 P CA -0.033 63.070 63.100 0.004 0.000 0.766 712 P CB 0.809 32.524 31.700 0.025 0.000 0.820 713 V N 3.092 123.008 119.914 0.004 0.000 2.547 713 V HA 0.337 4.457 4.120 0.000 0.000 0.299 713 V C -0.726 175.371 176.094 0.006 0.000 1.040 713 V CA -0.473 61.829 62.300 0.003 0.000 0.913 713 V CB 1.544 33.366 31.823 -0.002 0.000 0.992 713 V HN 0.404 nan 8.190 nan 0.000 0.449 714 Q N 5.012 124.815 119.800 0.005 0.000 2.333 714 Q HA 0.594 4.934 4.340 0.000 0.000 0.265 714 Q C -1.132 174.870 176.000 0.003 0.000 0.989 714 Q CA -0.512 55.295 55.803 0.006 0.000 0.842 714 Q CB 2.069 30.811 28.738 0.007 0.000 1.262 714 Q HN 0.734 nan 8.270 nan 0.000 0.451 715 R N 1.319 121.820 120.500 0.003 0.000 2.468 715 R HA 0.540 4.880 4.340 0.000 0.000 0.302 715 R C -0.905 175.396 176.300 0.002 0.000 1.041 715 R CA -0.256 55.845 56.100 0.001 0.000 0.899 715 R CB 1.603 31.903 30.300 0.000 0.000 1.167 715 R HN 0.583 nan 8.270 nan 0.000 0.483 716 A N 0.000 122.821 122.820 0.001 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 0.001 0.000 0.836 716 A CB 0.000 19.001 19.000 0.001 0.000 0.831 716 A HN 0.000 nan 8.150 nan 0.000 0.486