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 3kym_1_L DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS IYPMFWVRQA PGKGLEWVSW DATA SEQUENCE IGPSGGITKY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TATYYcAREG DATA SEQUENCE HNDWYFDLWG RGTLVTVSSA STKGPSVFPL APCSRSTSES TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSNFGTQTY DATA SEQUENCE TcNVDHKPSN TKVDKTVER 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.656 176.600 0.094 0.000 1.382 1 E CA 0.000 56.439 56.400 0.065 0.000 0.976 1 E CB 0.000 29.729 29.700 0.049 0.000 0.812 2 V N 0.669 120.658 119.914 0.124 0.000 2.599 2 V HA 0.321 4.440 4.120 -0.001 0.000 0.300 2 V C 0.045 176.236 176.094 0.161 0.000 1.034 2 V CA 0.171 62.593 62.300 0.204 0.000 1.115 2 V CB 0.978 32.903 31.823 0.170 0.000 0.934 2 V HN 0.822 nan 8.190 nan 0.000 0.485 3 Q N 3.641 123.552 119.800 0.185 0.000 2.418 3 Q HA 0.777 5.116 4.340 -0.001 0.000 0.282 3 Q C -1.904 174.175 176.000 0.132 0.000 1.044 3 Q CA -0.872 55.007 55.803 0.128 0.000 0.813 3 Q CB 2.399 31.181 28.738 0.073 0.000 1.428 3 Q HN 0.903 nan 8.270 nan 0.000 0.402 4 L N 3.787 125.078 121.223 0.112 0.000 2.441 4 L HA 0.522 4.861 4.340 -0.001 0.000 0.270 4 L C -1.363 175.547 176.870 0.066 0.000 0.973 4 L CA -0.595 54.290 54.840 0.074 0.000 0.842 4 L CB 1.548 43.660 42.059 0.089 0.000 1.239 4 L HN 0.470 nan 8.230 nan 0.000 0.406 5 L N 3.616 124.858 121.223 0.032 0.000 2.298 5 L HA 0.464 4.803 4.340 -0.001 0.000 0.284 5 L C 0.381 177.287 176.870 0.059 0.000 1.013 5 L CA -0.638 54.233 54.840 0.052 0.000 0.824 5 L CB 1.049 43.126 42.059 0.030 0.000 1.221 5 L HN 0.538 nan 8.230 nan 0.000 0.418 6 E N 2.049 122.317 120.200 0.114 0.000 2.397 6 E HA 0.499 4.848 4.350 -0.001 0.000 0.254 6 E C -0.211 176.458 176.600 0.115 0.000 1.231 6 E CA -0.435 56.064 56.400 0.166 0.000 0.954 6 E CB 1.532 31.403 29.700 0.286 0.000 1.024 6 E HN 0.454 nan 8.360 nan 0.000 0.481 7 S N -1.971 113.798 115.700 0.115 0.000 2.588 7 S HA 0.543 5.012 4.470 -0.001 0.000 0.269 7 S C 0.297 174.927 174.600 0.050 0.000 1.157 7 S CA 0.403 58.643 58.200 0.066 0.000 0.824 7 S CB 1.286 64.513 63.200 0.046 0.000 1.126 7 S HN 1.037 nan 8.310 nan 0.000 0.464 8 G N 0.799 109.615 108.800 0.026 0.000 2.254 8 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.225 8 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.225 8 G C 0.921 175.813 174.900 -0.015 0.000 1.003 8 G CA 0.246 45.346 45.100 -0.001 0.000 0.622 8 G HN 1.672 nan 8.290 nan 0.000 0.507 9 G N 0.428 109.229 108.800 0.003 0.000 2.484 9 G HA2 0.589 4.548 3.960 -0.001 0.000 0.235 9 G HA3 0.589 4.548 3.960 -0.001 0.000 0.235 9 G C 0.692 175.601 174.900 0.015 0.000 1.282 9 G CA 1.203 46.310 45.100 0.013 0.000 0.857 9 G HN 1.577 nan 8.290 nan 0.000 0.571 10 G N 0.035 108.846 108.800 0.019 0.000 2.726 10 G HA2 0.555 4.514 3.960 -0.001 0.000 0.198 10 G HA3 0.555 4.514 3.960 -0.001 0.000 0.198 10 G C -1.420 173.507 174.900 0.046 0.000 1.195 10 G CA -0.266 44.850 45.100 0.026 0.000 0.951 10 G HN 1.289 nan 8.290 nan 0.000 0.532 11 L N 0.904 122.161 121.223 0.057 0.000 2.362 11 L HA 0.844 5.183 4.340 -0.001 0.000 0.275 11 L C -0.470 176.446 176.870 0.078 0.000 0.998 11 L CA -0.740 54.157 54.840 0.095 0.000 0.820 11 L CB 1.895 44.039 42.059 0.142 0.000 1.270 11 L HN 0.888 nan 8.230 nan 0.000 0.415 12 V N 1.184 121.143 119.914 0.076 0.000 3.159 12 V HA 0.611 4.730 4.120 -0.001 0.000 0.308 12 V C -0.701 175.417 176.094 0.040 0.000 1.190 12 V CA -0.917 61.408 62.300 0.042 0.000 1.037 12 V CB 1.686 33.513 31.823 0.007 0.000 1.060 12 V HN 0.806 nan 8.190 nan 0.000 0.437 13 Q N 1.127 120.936 119.800 0.016 0.000 2.306 13 Q HA 0.344 4.683 4.340 -0.001 0.000 0.241 13 Q C -2.100 173.901 176.000 0.002 0.000 0.948 13 Q CA -1.776 54.029 55.803 0.003 0.000 0.886 13 Q CB 1.046 29.778 28.738 -0.010 0.000 1.227 13 Q HN 0.535 nan 8.270 nan 0.000 0.457 14 P HA -0.082 nan 4.420 nan 0.000 0.280 14 P C 0.182 177.484 177.300 0.003 0.000 1.359 14 P CA 0.892 63.995 63.100 0.005 0.000 0.744 14 P CB -0.246 31.452 31.700 -0.004 0.000 1.236 15 G N -2.287 106.511 108.800 -0.004 0.000 5.364 15 G HA2 0.312 4.271 3.960 -0.001 0.000 0.220 15 G HA3 0.312 4.271 3.960 -0.001 0.000 0.220 15 G C 0.345 175.233 174.900 -0.021 0.000 0.838 15 G CA 0.018 45.113 45.100 -0.008 0.000 0.727 15 G HN 0.368 nan 8.290 nan 0.000 0.303 16 G N 0.074 108.858 108.800 -0.026 0.000 2.532 16 G HA2 0.615 4.575 3.960 -0.001 0.000 0.291 16 G HA3 0.615 4.575 3.960 -0.001 0.000 0.291 16 G C -0.438 174.419 174.900 -0.071 0.000 1.349 16 G CA -0.292 44.784 45.100 -0.041 0.000 1.038 16 G HN 0.290 nan 8.290 nan 0.000 0.518 17 S N -1.632 114.016 115.700 -0.087 0.000 2.634 17 S HA 0.779 5.248 4.470 -0.001 0.000 0.296 17 S C -1.032 173.482 174.600 -0.144 0.000 1.104 17 S CA -0.416 57.702 58.200 -0.135 0.000 0.920 17 S CB 1.541 64.666 63.200 -0.126 0.000 1.111 17 S HN 0.437 nan 8.310 nan 0.000 0.493 18 L N 1.726 122.825 121.223 -0.207 0.000 2.710 18 L HA 0.379 4.718 4.340 -0.001 0.000 0.262 18 L C -0.531 176.191 176.870 -0.246 0.000 0.940 18 L CA -0.375 54.349 54.840 -0.193 0.000 0.944 18 L CB 1.668 43.624 42.059 -0.171 0.000 1.348 18 L HN 0.517 nan 8.230 nan 0.000 0.425 19 R N 3.327 123.722 120.500 -0.175 0.000 2.490 19 R HA 0.641 4.980 4.340 -0.001 0.000 0.280 19 R C -1.321 174.899 176.300 -0.133 0.000 1.077 19 R CA -0.138 55.872 56.100 -0.150 0.000 1.065 19 R CB 0.809 31.065 30.300 -0.073 0.000 1.003 19 R HN 0.534 nan 8.270 nan 0.000 0.470 20 L N 1.454 122.586 121.223 -0.152 0.000 2.388 20 L HA 0.404 4.743 4.340 -0.001 0.000 0.264 20 L C -0.664 176.215 176.870 0.014 0.000 0.998 20 L CA -0.707 54.032 54.840 -0.167 0.000 0.817 20 L CB 2.611 44.369 42.059 -0.503 0.000 1.338 20 L HN 0.622 nan 8.230 nan 0.000 0.414 21 S N 0.782 116.544 115.700 0.104 0.000 2.557 21 S HA 0.351 4.821 4.470 -0.001 0.000 0.291 21 S C -1.175 173.532 174.600 0.179 0.000 1.116 21 S CA -0.477 57.760 58.200 0.063 0.000 0.992 21 S CB 1.808 65.010 63.200 0.003 0.000 1.028 21 S HN 0.648 nan 8.310 nan 0.000 0.484 22 c N 4.398 123.036 118.600 0.064 0.000 2.362 22 c HA 0.791 5.360 4.570 -0.001 0.000 0.309 22 c C 0.352 174.333 174.090 -0.180 0.000 1.110 22 c CA -0.495 55.816 56.329 -0.030 0.000 1.485 22 c CB -1.635 40.728 42.510 -0.245 0.000 1.949 22 c HN 0.935 nan 8.230 nan 0.000 0.419 23 A N 4.805 127.532 122.820 -0.156 0.000 2.276 23 A HA 0.763 5.083 4.320 -0.001 0.000 0.300 23 A C 0.345 177.785 177.584 -0.240 0.000 1.235 23 A CA 0.117 52.012 52.037 -0.236 0.000 0.867 23 A CB 0.448 19.356 19.000 -0.154 0.000 1.137 23 A HN 1.543 nan 8.150 nan 0.000 0.527 24 A N 2.492 125.064 122.820 -0.413 0.000 2.306 24 A HA 0.877 5.196 4.320 -0.001 0.000 0.330 24 A C 0.233 177.596 177.584 -0.368 0.000 1.146 24 A CA 0.079 51.891 52.037 -0.375 0.000 0.827 24 A CB 0.849 19.536 19.000 -0.522 0.000 1.178 24 A HN 1.993 nan 8.150 nan 0.000 0.490 25 S N -0.710 114.831 115.700 -0.264 0.000 2.537 25 S HA 0.677 5.146 4.470 -0.001 0.000 0.270 25 S C 0.291 174.827 174.600 -0.107 0.000 1.142 25 S CA 0.106 58.187 58.200 -0.198 0.000 0.870 25 S CB 1.146 64.286 63.200 -0.101 0.000 1.112 25 S HN 2.650 nan 8.310 nan 0.000 0.466 26 G N 0.531 109.286 108.800 -0.076 0.000 2.175 26 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.244 26 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.244 26 G C -0.244 174.762 174.900 0.176 0.000 0.982 26 G CA 0.467 45.599 45.100 0.054 0.000 0.641 26 G HN 1.974 nan 8.290 nan 0.000 0.527 27 F N -1.300 118.679 119.950 0.047 0.000 2.662 27 F HA 0.707 5.234 4.527 -0.001 0.000 0.312 27 F C 0.210 176.096 175.800 0.143 0.000 1.113 27 F CA -0.755 57.293 58.000 0.080 0.000 0.951 27 F CB 0.562 39.578 39.000 0.026 0.000 1.344 27 F HN 0.205 nan 8.300 nan 0.000 0.462 28 T N 0.741 115.546 114.554 0.418 0.000 2.961 28 T HA 0.084 4.433 4.350 -0.001 0.000 0.270 28 T C 0.551 175.511 174.700 0.434 0.000 0.926 28 T CA -0.126 62.159 62.100 0.308 0.000 1.112 28 T CB -0.678 68.358 68.868 0.280 0.000 0.926 28 T HN 0.667 nan 8.240 nan 0.000 0.612 29 F N 3.065 122.987 119.950 -0.046 0.000 2.293 29 F HA -0.131 4.395 4.527 -0.002 0.000 0.300 29 F C 2.435 178.315 175.800 0.133 0.000 1.086 29 F CA 1.351 59.327 58.000 -0.040 0.000 1.375 29 F CB -0.090 38.738 39.000 -0.286 0.000 1.045 29 F HN 0.620 nan 8.300 nan 0.000 0.516 30 S N 0.734 116.502 115.700 0.115 0.000 2.368 30 S HA -0.220 4.249 4.470 -0.001 0.000 0.225 30 S C 1.952 176.496 174.600 -0.094 0.000 1.030 30 S CA 1.462 59.654 58.200 -0.015 0.000 0.999 30 S CB -1.128 62.098 63.200 0.045 0.000 0.844 30 S HN 0.504 nan 8.310 nan 0.000 0.459 31 I N 0.335 120.882 120.570 -0.039 0.000 2.058 31 I HA -0.142 4.027 4.170 -0.001 0.000 0.235 31 I C 0.971 176.959 176.117 -0.215 0.000 1.053 31 I CA 1.033 62.240 61.300 -0.155 0.000 1.313 31 I CB -0.769 37.060 38.000 -0.286 0.000 1.039 31 I HN 0.236 nan 8.210 nan 0.000 0.396 32 Y N 1.941 122.174 120.300 -0.111 0.000 2.683 32 Y HA 0.020 4.569 4.550 -0.001 0.000 0.340 32 Y C -2.039 173.679 175.900 -0.303 0.000 1.245 32 Y CA -1.561 56.448 58.100 -0.151 0.000 1.485 32 Y CB -0.609 37.817 38.460 -0.056 0.000 1.328 32 Y HN 0.030 nan 8.280 nan 0.000 0.603 33 P HA 0.222 nan 4.420 nan 0.000 0.282 33 P C -0.738 176.308 177.300 -0.424 0.000 1.249 33 P CA -0.215 62.639 63.100 -0.411 0.000 0.806 33 P CB 0.823 32.358 31.700 -0.276 0.000 0.984 34 M N 2.152 121.366 119.600 -0.642 0.000 2.530 34 M HA 0.486 4.965 4.480 -0.001 0.000 0.307 34 M C -0.698 175.309 176.300 -0.487 0.000 1.161 34 M CA -0.405 54.637 55.300 -0.431 0.000 0.903 34 M CB 1.404 33.836 32.600 -0.280 0.000 1.711 34 M HN 0.230 nan 8.290 nan 0.000 0.451 35 F N -0.171 119.759 119.950 -0.033 0.000 2.541 35 F HA 0.639 5.165 4.527 -0.001 0.000 0.331 35 F C -0.919 174.866 175.800 -0.024 0.000 1.057 35 F CA -0.314 57.801 58.000 0.191 0.000 0.975 35 F CB 1.589 40.856 39.000 0.446 0.000 1.246 35 F HN 0.480 nan 8.300 nan 0.000 0.484 36 W N 0.857 122.446 121.300 0.481 0.000 2.839 36 W HA 0.740 5.399 4.660 -0.002 0.000 0.334 36 W C -1.643 175.052 176.519 0.293 0.000 1.064 36 W CA -0.686 56.846 57.345 0.312 0.000 1.236 36 W CB 2.009 31.604 29.460 0.226 0.000 1.405 36 W HN 0.158 nan 8.180 nan 0.000 0.478 37 V N 3.281 123.520 119.914 0.542 0.000 2.962 37 V HA 0.681 4.801 4.120 -0.001 0.000 0.313 37 V C -0.388 175.950 176.094 0.407 0.000 1.099 37 V CA -1.364 61.161 62.300 0.376 0.000 0.971 37 V CB 2.039 33.941 31.823 0.132 0.000 1.028 37 V HN 0.587 nan 8.190 nan 0.000 0.430 38 R N 2.100 122.743 120.500 0.238 0.000 2.808 38 R HA 0.798 5.137 4.340 -0.001 0.000 0.272 38 R C -1.379 174.954 176.300 0.055 0.000 0.995 38 R CA -0.873 55.222 56.100 -0.009 0.000 0.917 38 R CB 2.430 32.558 30.300 -0.286 0.000 1.217 38 R HN 0.700 nan 8.270 nan 0.000 0.471 39 Q N 2.052 121.826 119.800 -0.042 0.000 2.589 39 Q HA 0.401 4.741 4.340 -0.001 0.000 0.245 39 Q C -1.271 174.701 176.000 -0.046 0.000 0.931 39 Q CA -0.447 55.377 55.803 0.035 0.000 0.730 39 Q CB 1.970 30.819 28.738 0.184 0.000 1.315 39 Q HN 0.862 nan 8.270 nan 0.000 0.469 40 A N 4.712 127.509 122.820 -0.039 0.000 2.520 40 A HA 0.328 4.647 4.320 -0.001 0.000 0.235 40 A C -2.158 175.425 177.584 -0.002 0.000 1.065 40 A CA -0.716 51.303 52.037 -0.029 0.000 0.764 40 A CB -0.281 18.716 19.000 -0.005 0.000 1.002 40 A HN 0.579 nan 8.150 nan 0.000 0.502 41 P HA 0.151 nan 4.420 nan 0.000 0.263 41 P C 0.919 178.236 177.300 0.028 0.000 1.195 41 P CA 1.610 64.722 63.100 0.020 0.000 0.762 41 P CB 0.497 32.218 31.700 0.035 0.000 0.799 42 G N 1.729 110.546 108.800 0.028 0.000 2.184 42 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.264 42 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.264 42 G C 0.241 175.157 174.900 0.027 0.000 0.975 42 G CA 0.178 45.295 45.100 0.028 0.000 0.642 42 G HN 0.530 nan 8.290 nan 0.000 0.536 43 K N 0.401 120.817 120.400 0.027 0.000 2.211 43 K HA 0.672 4.991 4.320 -0.001 0.000 0.237 43 K C 1.220 177.840 176.600 0.034 0.000 1.002 43 K CA -0.013 56.291 56.287 0.029 0.000 0.885 43 K CB 0.978 33.494 32.500 0.026 0.000 1.136 43 K HN 0.257 nan 8.250 nan 0.000 0.448 44 G N 0.247 109.070 108.800 0.037 0.000 2.486 44 G HA2 0.321 4.280 3.960 -0.001 0.000 0.272 44 G HA3 0.321 4.280 3.960 -0.001 0.000 0.272 44 G C -0.328 174.609 174.900 0.061 0.000 1.426 44 G CA -0.522 44.604 45.100 0.042 0.000 1.058 44 G HN 0.341 nan 8.290 nan 0.000 0.531 45 L N -0.523 120.743 121.223 0.073 0.000 2.325 45 L HA 0.535 4.875 4.340 -0.001 0.000 0.279 45 L C 0.050 177.000 176.870 0.133 0.000 1.054 45 L CA -0.447 54.460 54.840 0.112 0.000 0.804 45 L CB 1.727 43.854 42.059 0.113 0.000 1.200 45 L HN 0.631 nan 8.230 nan 0.000 0.436 46 E N 1.975 122.264 120.200 0.149 0.000 2.241 46 E HA 0.187 4.536 4.350 -0.001 0.000 0.263 46 E C -1.427 175.310 176.600 0.227 0.000 0.882 46 E CA -0.796 55.706 56.400 0.171 0.000 0.769 46 E CB 1.290 31.051 29.700 0.102 0.000 1.185 46 E HN 0.486 nan 8.360 nan 0.000 0.415 47 W N 5.434 126.818 121.300 0.140 0.000 2.150 47 W HA 0.306 4.965 4.660 -0.002 0.000 0.341 47 W C -0.593 176.056 176.519 0.216 0.000 1.276 47 W CA 0.007 57.471 57.345 0.199 0.000 1.238 47 W CB 1.083 30.689 29.460 0.242 0.000 1.128 47 W HN 0.394 nan 8.180 nan 0.000 0.581 48 V N 2.685 121.990 119.914 -1.015 0.000 3.165 48 V HA 0.220 4.339 4.120 -0.001 0.000 0.231 48 V C -0.113 175.396 176.094 -0.976 0.000 1.365 48 V CA 0.630 62.440 62.300 -0.817 0.000 1.286 48 V CB 0.422 32.149 31.823 -0.160 0.000 1.081 48 V HN 0.579 nan 8.190 nan 0.000 0.477 49 S N -1.752 113.643 115.700 -0.509 0.000 2.552 49 S HA 0.595 5.064 4.470 -0.001 0.000 0.272 49 S C -2.751 172.299 174.600 0.749 0.000 1.150 49 S CA -0.448 57.900 58.200 0.246 0.000 0.849 49 S CB 1.932 65.350 63.200 0.362 0.000 1.113 49 S HN 0.305 nan 8.310 nan 0.000 0.458 50 W N 4.432 125.957 121.300 0.375 0.000 3.372 50 W HA 0.717 5.376 4.660 -0.002 0.000 0.315 50 W C -2.212 174.301 176.519 -0.010 0.000 1.223 50 W CA -0.414 56.979 57.345 0.080 0.000 1.202 50 W CB 0.828 30.280 29.460 -0.012 0.000 1.367 50 W HN 0.567 nan 8.180 nan 0.000 0.531 51 I N 4.078 124.091 120.570 -0.929 0.000 2.646 51 I HA 0.545 4.714 4.170 -0.001 0.000 0.299 51 I C 0.630 175.687 176.117 -1.766 0.000 1.036 51 I CA -0.601 60.138 61.300 -0.935 0.000 1.074 51 I CB 1.789 39.518 38.000 -0.452 0.000 1.258 51 I HN 0.654 nan 8.210 nan 0.000 0.430 52 G N 4.958 112.974 108.800 -1.306 0.000 2.476 52 G HA2 0.403 4.363 3.960 -0.001 0.000 0.286 52 G HA3 0.403 4.363 3.960 -0.001 0.000 0.286 52 G C -1.858 172.733 174.900 -0.515 0.000 1.177 52 G CA -1.016 43.534 45.100 -0.916 0.000 0.870 52 G HN 0.354 nan 8.290 nan 0.000 0.528 53 P HA -0.230 nan 4.420 nan 0.000 0.221 53 P C 1.926 179.089 177.300 -0.227 0.000 1.160 53 P CA 1.940 64.875 63.100 -0.276 0.000 0.933 53 P CB 0.163 31.750 31.700 -0.188 0.000 0.793 54 S N -2.683 112.918 115.700 -0.165 0.000 2.527 54 S HA 0.243 4.712 4.470 -0.001 0.000 0.222 54 S C 1.390 175.935 174.600 -0.091 0.000 0.985 54 S CA 0.804 58.942 58.200 -0.104 0.000 0.921 54 S CB -0.781 62.377 63.200 -0.071 0.000 0.772 54 S HN 0.424 nan 8.310 nan 0.000 0.529 55 G N -0.179 108.542 108.800 -0.133 0.000 2.159 55 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.227 55 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.227 55 G C 0.804 175.661 174.900 -0.072 0.000 0.986 55 G CA 0.351 45.394 45.100 -0.095 0.000 0.651 55 G HN 0.627 nan 8.290 nan 0.000 0.523 56 G N 0.093 108.846 108.800 -0.079 0.000 2.404 56 G HA2 0.316 4.276 3.960 -0.001 0.000 0.214 56 G HA3 0.316 4.276 3.960 -0.001 0.000 0.214 56 G C 0.806 175.695 174.900 -0.018 0.000 1.189 56 G CA 0.934 46.011 45.100 -0.037 0.000 0.789 56 G HN 0.744 nan 8.290 nan 0.000 0.533 57 I N 1.685 122.243 120.570 -0.020 0.000 2.336 57 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 57 I C -0.183 175.959 176.117 0.041 0.000 0.991 57 I CA -0.545 60.796 61.300 0.068 0.000 1.227 57 I CB 2.061 40.197 38.000 0.227 0.000 1.366 57 I HN 0.072 nan 8.210 nan 0.000 0.466 58 T N 1.372 115.963 114.554 0.062 0.000 2.861 58 T HA 0.478 4.827 4.350 -0.001 0.000 0.287 58 T C 0.073 174.795 174.700 0.036 0.000 1.003 58 T CA -0.782 61.362 62.100 0.073 0.000 0.977 58 T CB 2.639 71.511 68.868 0.007 0.000 0.996 58 T HN 0.613 nan 8.240 nan 0.000 0.448 59 K N 1.051 121.572 120.400 0.201 0.000 2.262 59 K HA 0.190 4.510 4.320 -0.001 0.000 0.200 59 K C -0.492 176.137 176.600 0.049 0.000 1.058 59 K CA -0.003 56.368 56.287 0.139 0.000 0.974 59 K CB -0.156 32.505 32.500 0.268 0.000 0.910 59 K HN 0.805 nan 8.250 nan 0.000 0.484 60 Y N 0.926 121.399 120.300 0.288 0.000 2.737 60 Y HA -0.256 4.293 4.550 -0.002 0.000 0.173 60 Y C 0.068 175.924 175.900 -0.073 0.000 1.658 60 Y CA -0.422 57.705 58.100 0.045 0.000 1.207 60 Y CB -2.253 36.224 38.460 0.028 0.000 1.810 60 Y HN 0.323 nan 8.280 nan 0.000 0.293 61 A N 1.638 124.322 122.820 -0.227 0.000 5.896 61 A HA -0.304 4.015 4.320 -0.001 0.000 0.309 61 A C 1.362 178.995 177.584 0.081 0.000 1.873 61 A CA 1.688 53.575 52.037 -0.250 0.000 0.760 61 A CB -1.504 17.245 19.000 -0.419 0.000 1.279 61 A HN 1.229 nan 8.150 nan 0.000 0.399 62 D N -3.951 116.465 120.400 0.028 0.000 1.979 62 D HA 0.028 4.667 4.640 -0.001 0.000 0.399 62 D C 1.592 177.896 176.300 0.006 0.000 1.016 62 D CA 1.028 55.065 54.000 0.063 0.000 0.928 62 D CB -0.258 40.605 40.800 0.104 0.000 1.739 62 D HN 0.934 nan 8.370 nan 0.000 0.537 63 S N -0.123 115.549 115.700 -0.046 0.000 2.558 63 S HA 0.095 4.564 4.470 -0.001 0.000 0.217 63 S C 1.411 175.912 174.600 -0.164 0.000 0.975 63 S CA 0.346 58.502 58.200 -0.074 0.000 0.912 63 S CB 0.990 64.150 63.200 -0.066 0.000 0.776 63 S HN 0.041 nan 8.310 nan 0.000 0.526 64 V N 0.201 119.965 119.914 -0.250 0.000 3.548 64 V HA 0.389 4.508 4.120 -0.001 0.000 0.279 64 V C 0.509 176.396 176.094 -0.345 0.000 1.446 64 V CA -0.286 61.699 62.300 -0.525 0.000 1.023 64 V CB 0.139 31.452 31.823 -0.849 0.000 0.820 64 V HN 0.340 nan 8.190 nan 0.000 0.438 65 K N 0.131 120.466 120.400 -0.109 0.000 2.436 65 K HA 0.333 4.653 4.320 -0.001 0.000 0.275 65 K C 1.376 178.008 176.600 0.052 0.000 0.999 65 K CA 1.170 57.499 56.287 0.070 0.000 0.980 65 K CB 0.538 33.142 32.500 0.173 0.000 0.919 65 K HN 0.365 nan 8.250 nan 0.000 0.484 66 G N 3.069 111.935 108.800 0.111 0.000 2.322 66 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.264 66 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.264 66 G C 1.036 175.958 174.900 0.037 0.000 0.992 66 G CA 0.744 45.897 45.100 0.088 0.000 0.624 66 G HN 0.724 nan 8.290 nan 0.000 0.543 67 R N -1.136 119.386 120.500 0.036 0.000 2.223 67 R HA 0.404 4.744 4.340 -0.001 0.000 0.198 67 R C 1.545 177.990 176.300 0.241 0.000 0.984 67 R CA 0.504 56.684 56.100 0.133 0.000 1.018 67 R CB 0.055 30.467 30.300 0.187 0.000 0.945 67 R HN 0.500 nan 8.270 nan 0.000 0.479 68 F N -0.639 119.109 119.950 -0.338 0.000 2.929 68 F HA 0.249 4.775 4.527 -0.002 0.000 0.150 68 F C 0.213 175.765 175.800 -0.414 0.000 1.482 68 F CA -0.554 57.202 58.000 -0.406 0.000 0.962 68 F CB 0.775 39.488 39.000 -0.479 0.000 2.000 68 F HN -0.213 nan 8.300 nan 0.000 0.408 69 T N 0.770 115.131 114.554 -0.322 0.000 2.956 69 T HA -0.008 4.341 4.350 -0.001 0.000 0.429 69 T C -1.272 173.440 174.700 0.019 0.000 0.980 69 T CA -0.526 61.512 62.100 -0.103 0.000 1.407 69 T CB -0.621 68.259 68.868 0.019 0.000 1.520 69 T HN 0.476 nan 8.240 nan 0.000 0.425 70 I N 4.126 124.823 120.570 0.211 0.000 2.677 70 I HA 0.805 4.974 4.170 -0.001 0.000 0.305 70 I C 0.178 176.432 176.117 0.228 0.000 0.988 70 I CA 0.081 61.532 61.300 0.252 0.000 1.260 70 I CB 1.328 39.555 38.000 0.378 0.000 1.410 70 I HN 0.790 nan 8.210 nan 0.000 0.523 71 S N 5.397 121.262 115.700 0.275 0.000 2.625 71 S HA 0.683 5.152 4.470 -0.001 0.000 0.271 71 S C -1.272 173.543 174.600 0.359 0.000 1.161 71 S CA -1.034 57.316 58.200 0.250 0.000 0.820 71 S CB 1.996 65.310 63.200 0.191 0.000 1.137 71 S HN 0.817 nan 8.310 nan 0.000 0.470 72 R N -0.055 120.633 120.500 0.313 0.000 2.668 72 R HA 0.681 5.020 4.340 -0.001 0.000 0.272 72 R C -2.468 174.047 176.300 0.358 0.000 1.019 72 R CA -0.659 55.662 56.100 0.369 0.000 0.894 72 R CB 1.632 32.056 30.300 0.207 0.000 1.228 72 R HN 0.550 nan 8.270 nan 0.000 0.460 73 D N 1.827 122.498 120.400 0.452 0.000 2.404 73 D HA 0.207 4.846 4.640 -0.001 0.000 0.267 73 D C -0.397 176.063 176.300 0.267 0.000 1.194 73 D CA -0.519 53.671 54.000 0.318 0.000 0.910 73 D CB 1.016 42.031 40.800 0.360 0.000 1.090 73 D HN 0.690 nan 8.370 nan 0.000 0.511 74 N N 0.205 119.063 118.700 0.263 0.000 2.513 74 N HA -0.161 4.579 4.740 -0.001 0.000 0.187 74 N C 1.560 177.171 175.510 0.168 0.000 1.056 74 N CA 1.249 54.476 53.050 0.294 0.000 0.907 74 N CB 0.297 38.885 38.487 0.169 0.000 0.954 74 N HN 0.326 nan 8.380 nan 0.000 0.445 75 S N -1.189 114.572 115.700 0.101 0.000 2.535 75 S HA 0.151 4.620 4.470 -0.001 0.000 0.214 75 S C 0.938 175.547 174.600 0.015 0.000 0.980 75 S CA 0.086 58.316 58.200 0.050 0.000 0.907 75 S CB 0.293 63.519 63.200 0.043 0.000 0.790 75 S HN 0.169 nan 8.310 nan 0.000 0.510 76 K N 0.850 121.251 120.400 0.002 0.000 2.501 76 K HA 0.273 4.592 4.320 -0.001 0.000 0.204 76 K C -0.688 175.789 176.600 -0.205 0.000 1.067 76 K CA -0.337 55.915 56.287 -0.057 0.000 1.060 76 K CB 0.175 32.677 32.500 0.003 0.000 0.873 76 K HN 0.119 nan 8.250 nan 0.000 0.540 77 N N 1.778 120.312 118.700 -0.276 0.000 2.716 77 N HA -0.136 4.603 4.740 -0.001 0.000 0.250 77 N C -1.274 173.362 175.510 -1.457 0.000 1.033 77 N CA 1.379 53.905 53.050 -0.872 0.000 0.727 77 N CB -1.456 36.615 38.487 -0.694 0.000 0.950 77 N HN 0.208 nan 8.380 nan 0.000 0.541 78 T N -0.161 113.912 114.554 -0.800 0.000 2.886 78 T HA 0.574 4.923 4.350 -0.001 0.000 0.292 78 T C -0.043 174.497 174.700 -0.266 0.000 1.012 78 T CA -0.695 61.061 62.100 -0.573 0.000 0.982 78 T CB 2.356 70.943 68.868 -0.469 0.000 1.018 78 T HN 0.105 nan 8.240 nan 0.000 0.451 79 L N 3.030 124.125 121.223 -0.214 0.000 2.343 79 L HA 0.664 5.003 4.340 -0.001 0.000 0.275 79 L C -1.499 175.259 176.870 -0.187 0.000 1.056 79 L CA -0.360 54.496 54.840 0.027 0.000 0.804 79 L CB 0.527 42.630 42.059 0.074 0.000 1.203 79 L HN 0.619 nan 8.230 nan 0.000 0.440 80 Y N 3.806 124.345 120.300 0.398 0.000 2.545 80 Y HA 0.680 5.230 4.550 -0.001 0.000 0.348 80 Y C -0.900 175.095 175.900 0.159 0.000 1.002 80 Y CA -0.991 57.267 58.100 0.264 0.000 1.039 80 Y CB 1.766 40.279 38.460 0.089 0.000 1.271 80 Y HN 0.419 nan 8.280 nan 0.000 0.467 81 L N 2.632 123.789 121.223 -0.109 0.000 2.446 81 L HA 0.532 4.871 4.340 -0.001 0.000 0.268 81 L C -1.089 175.534 176.870 -0.411 0.000 0.975 81 L CA -0.592 53.984 54.840 -0.440 0.000 0.848 81 L CB 1.590 42.911 42.059 -1.230 0.000 1.225 81 L HN 0.691 nan 8.230 nan 0.000 0.410 82 Q N 5.114 124.725 119.800 -0.314 0.000 2.267 82 Q HA 0.570 4.909 4.340 -0.001 0.000 0.255 82 Q C -1.363 174.271 176.000 -0.610 0.000 0.923 82 Q CA 0.223 55.813 55.803 -0.356 0.000 0.925 82 Q CB 1.290 29.896 28.738 -0.220 0.000 1.195 82 Q HN 0.690 nan 8.270 nan 0.000 0.417 83 M N 4.624 123.808 119.600 -0.693 0.000 2.016 83 M HA 0.404 4.883 4.480 -0.001 0.000 0.315 83 M C -0.944 175.001 176.300 -0.592 0.000 0.930 83 M CA -0.591 54.062 55.300 -1.079 0.000 0.899 83 M CB 0.849 32.786 32.600 -1.105 0.000 1.401 83 M HN 0.534 nan 8.290 nan 0.000 0.386 84 N N 1.029 119.468 118.700 -0.434 0.000 2.493 84 N HA 0.294 5.033 4.740 -0.001 0.000 0.275 84 N C 0.144 175.595 175.510 -0.099 0.000 1.186 84 N CA -0.031 52.899 53.050 -0.200 0.000 0.978 84 N CB 1.295 39.707 38.487 -0.125 0.000 1.184 84 N HN 0.635 nan 8.380 nan 0.000 0.487 85 S N -0.586 115.082 115.700 -0.053 0.000 3.628 85 S HA -0.188 4.281 4.470 -0.001 0.000 0.373 85 S C 0.205 174.826 174.600 0.036 0.000 0.968 85 S CA 0.109 58.308 58.200 -0.001 0.000 1.215 85 S CB -1.879 61.333 63.200 0.020 0.000 0.912 85 S HN 0.448 nan 8.310 nan 0.000 0.495 86 L N 1.538 122.769 121.223 0.014 0.000 2.410 86 L HA 0.246 4.585 4.340 -0.001 0.000 0.273 86 L C 1.177 178.083 176.870 0.060 0.000 1.144 86 L CA 0.348 55.225 54.840 0.061 0.000 0.863 86 L CB 0.253 42.325 42.059 0.021 0.000 1.140 86 L HN 0.335 nan 8.230 nan 0.000 0.463 87 R N 2.576 123.124 120.500 0.080 0.000 2.668 87 R HA 0.528 4.867 4.340 -0.001 0.000 0.279 87 R C 0.940 177.277 176.300 0.061 0.000 0.976 87 R CA -0.409 55.724 56.100 0.055 0.000 0.978 87 R CB 1.117 31.444 30.300 0.045 0.000 1.133 87 R HN 0.692 nan 8.270 nan 0.000 0.484 88 A N 1.957 124.804 122.820 0.045 0.000 1.915 88 A HA -0.283 4.036 4.320 -0.001 0.000 0.220 88 A C 1.824 179.443 177.584 0.059 0.000 1.198 88 A CA 2.230 54.297 52.037 0.050 0.000 0.647 88 A CB -0.734 18.286 19.000 0.032 0.000 0.825 88 A HN 0.935 nan 8.150 nan 0.000 0.456 89 E N -0.309 119.920 120.200 0.049 0.000 2.472 89 E HA -0.189 4.160 4.350 -0.001 0.000 0.200 89 E C 0.129 176.765 176.600 0.060 0.000 1.046 89 E CA 1.173 57.600 56.400 0.046 0.000 0.871 89 E CB -0.450 29.269 29.700 0.032 0.000 0.806 89 E HN 0.603 nan 8.360 nan 0.000 0.533 90 D N 1.476 121.933 120.400 0.095 0.000 2.363 90 D HA -0.025 4.614 4.640 -0.001 0.000 0.226 90 D C -0.022 176.383 176.300 0.175 0.000 1.020 90 D CA 0.455 54.552 54.000 0.162 0.000 0.892 90 D CB -0.059 40.887 40.800 0.244 0.000 0.900 90 D HN 0.058 nan 8.370 nan 0.000 0.531 91 T N 1.700 116.322 114.554 0.112 0.000 2.736 91 T HA 0.339 4.688 4.350 -0.001 0.000 0.275 91 T C 0.224 174.933 174.700 0.015 0.000 0.962 91 T CA 0.092 62.246 62.100 0.090 0.000 1.214 91 T CB 0.318 69.237 68.868 0.084 0.000 0.904 91 T HN 0.121 nan 8.240 nan 0.000 0.529 92 A N 3.288 126.073 122.820 -0.058 0.000 2.601 92 A HA 0.740 5.060 4.320 -0.001 0.000 0.291 92 A C 0.147 177.512 177.584 -0.364 0.000 1.075 92 A CA -1.168 50.709 52.037 -0.266 0.000 0.671 92 A CB 0.930 19.650 19.000 -0.467 0.000 1.277 92 A HN 0.663 nan 8.150 nan 0.000 0.417 93 T N -0.741 113.605 114.554 -0.346 0.000 2.869 93 T HA 0.569 4.918 4.350 -0.001 0.000 0.295 93 T C -0.800 173.545 174.700 -0.592 0.000 0.987 93 T CA 0.254 62.132 62.100 -0.370 0.000 1.109 93 T CB 0.116 68.779 68.868 -0.342 0.000 0.932 93 T HN 0.369 nan 8.240 nan 0.000 0.518 94 Y N 1.541 121.720 120.300 -0.202 0.000 2.356 94 Y HA 0.411 4.961 4.550 -0.001 0.000 0.334 94 Y C -0.505 175.414 175.900 0.032 0.000 0.958 94 Y CA -1.175 56.911 58.100 -0.025 0.000 1.196 94 Y CB 1.029 39.536 38.460 0.080 0.000 1.137 94 Y HN 0.641 nan 8.280 nan 0.000 0.485 95 Y N 2.543 123.126 120.300 0.472 0.000 2.328 95 Y HA 0.402 4.951 4.550 -0.002 0.000 0.337 95 Y C 0.542 176.614 175.900 0.286 0.000 1.008 95 Y CA -1.130 57.207 58.100 0.395 0.000 1.129 95 Y CB 0.905 39.654 38.460 0.481 0.000 1.185 95 Y HN 0.671 nan 8.280 nan 0.000 0.476 96 c N 1.857 120.553 118.600 0.159 0.000 2.405 96 c HA 0.887 5.456 4.570 -0.001 0.000 0.365 96 c C 0.849 174.828 174.090 -0.185 0.000 1.233 96 c CA 0.279 56.369 56.329 -0.398 0.000 2.230 96 c CB 0.265 42.167 42.510 -1.015 0.000 2.443 96 c HN 1.046 nan 8.230 nan 0.000 0.556 97 A N 2.953 125.656 122.820 -0.196 0.000 1.948 97 A HA 0.702 5.021 4.320 -0.001 0.000 0.197 97 A C 0.570 178.123 177.584 -0.052 0.000 1.911 97 A CA 0.527 52.433 52.037 -0.219 0.000 1.011 97 A CB -0.352 18.394 19.000 -0.423 0.000 1.119 97 A HN 1.444 nan 8.150 nan 0.000 0.621 98 R N 0.103 120.677 120.500 0.123 0.000 0.929 98 R HA -0.089 4.251 4.340 -0.001 0.000 0.433 98 R C -0.855 175.534 176.300 0.148 0.000 1.355 98 R CA 0.745 56.883 56.100 0.064 0.000 0.914 98 R CB -0.932 29.277 30.300 -0.151 0.000 2.957 98 R HN 0.866 nan 8.270 nan 0.000 0.521 99 E N 3.702 124.015 120.200 0.188 0.000 2.248 99 E HA 0.582 4.931 4.350 -0.001 0.000 0.272 99 E C 0.326 176.932 176.600 0.010 0.000 1.008 99 E CA -0.382 56.087 56.400 0.115 0.000 0.856 99 E CB 1.459 31.316 29.700 0.262 0.000 1.120 99 E HN 0.612 nan 8.360 nan 0.000 0.397 100 G N 0.533 109.226 108.800 -0.177 0.000 2.580 100 G HA2 0.072 4.031 3.960 -0.001 0.000 0.278 100 G HA3 0.072 4.031 3.960 -0.001 0.000 0.278 100 G C 0.574 175.509 174.900 0.059 0.000 1.212 100 G CA 0.277 45.362 45.100 -0.025 0.000 0.939 100 G HN 0.978 nan 8.290 nan 0.000 0.513 101 H N -0.448 118.659 119.070 0.062 0.000 2.384 101 H HA -0.207 4.349 4.556 -0.001 0.000 0.283 101 H C 0.064 175.400 175.328 0.013 0.000 1.093 101 H CA 1.792 57.874 56.048 0.057 0.000 1.165 101 H CB -0.070 29.741 29.762 0.081 0.000 1.430 101 H HN 0.343 nan 8.280 nan 0.000 0.602 102 N N 1.868 120.153 118.700 -0.692 0.000 2.664 102 N HA 0.221 4.960 4.740 -0.001 0.000 0.268 102 N C -2.129 173.273 175.510 -0.180 0.000 1.222 102 N CA 0.228 53.002 53.050 -0.460 0.000 0.805 102 N CB 1.689 39.870 38.487 -0.511 0.000 1.399 102 N HN 0.730 nan 8.380 nan 0.000 0.547 103 D N -0.343 120.041 120.400 -0.026 0.000 3.225 103 D HA 0.084 4.723 4.640 -0.001 0.000 0.295 103 D C -0.782 175.587 176.300 0.116 0.000 1.051 103 D CA -0.436 53.485 54.000 -0.132 0.000 0.715 103 D CB -0.237 40.616 40.800 0.089 0.000 1.500 103 D HN 0.258 nan 8.370 nan 0.000 0.483 104 W N -1.554 119.581 121.300 -0.275 0.000 1.796 104 W HA -0.109 4.550 4.660 -0.002 0.000 0.266 104 W C -0.590 175.705 176.519 -0.373 0.000 1.069 104 W CA 0.317 57.542 57.345 -0.201 0.000 0.455 104 W CB -2.828 26.520 29.460 -0.185 0.000 2.095 104 W HN 0.654 nan 8.180 nan 0.000 1.161 105 Y N -2.489 117.717 120.300 -0.155 0.000 2.621 105 Y HA 0.815 5.365 4.550 -0.001 0.000 0.334 105 Y C -0.128 175.522 175.900 -0.416 0.000 1.074 105 Y CA -2.918 54.993 58.100 -0.316 0.000 1.149 105 Y CB 0.407 38.860 38.460 -0.013 0.000 1.302 105 Y HN -0.166 nan 8.280 nan 0.000 0.501 106 F N 2.059 122.084 119.950 0.126 0.000 2.293 106 F HA 0.235 4.761 4.527 -0.001 0.000 0.370 106 F C 0.671 176.571 175.800 0.167 0.000 1.090 106 F CA -0.994 56.962 58.000 -0.072 0.000 1.133 106 F CB 0.764 39.544 39.000 -0.368 0.000 1.360 106 F HN 0.704 nan 8.300 nan 0.000 0.489 107 D N 1.673 122.209 120.400 0.227 0.000 2.213 107 D HA -0.050 4.590 4.640 -0.001 0.000 0.205 107 D C 0.240 176.671 176.300 0.219 0.000 0.961 107 D CA 0.769 54.920 54.000 0.252 0.000 0.853 107 D CB 0.413 41.317 40.800 0.173 0.000 0.967 107 D HN 0.338 nan 8.370 nan 0.000 0.496 108 L N 0.061 121.354 121.223 0.115 0.000 2.406 108 L HA 0.482 4.821 4.340 -0.001 0.000 0.272 108 L C -1.956 174.999 176.870 0.142 0.000 0.980 108 L CA -0.621 54.297 54.840 0.131 0.000 0.831 108 L CB 1.828 43.853 42.059 -0.056 0.000 1.253 108 L HN -0.135 nan 8.230 nan 0.000 0.406 109 W N 3.176 124.499 121.300 0.038 0.000 2.706 109 W HA 0.810 5.471 4.660 0.001 0.000 0.346 109 W C 0.622 177.182 176.519 0.069 0.000 1.071 109 W CA -0.389 56.983 57.345 0.045 0.000 1.206 109 W CB 1.647 31.087 29.460 -0.033 0.000 1.413 109 W HN 0.712 nan 8.180 nan 0.000 0.542 110 G N 0.464 109.485 108.800 0.367 0.000 2.510 110 G HA2 0.245 4.204 3.960 -0.001 0.000 0.280 110 G HA3 0.245 4.204 3.960 -0.001 0.000 0.280 110 G C 0.344 175.445 174.900 0.335 0.000 1.386 110 G CA -0.627 44.643 45.100 0.283 0.000 1.047 110 G HN 0.558 nan 8.290 nan 0.000 0.527 111 R N -0.876 119.779 120.500 0.259 0.000 2.276 111 R HA 0.281 4.620 4.340 -0.001 0.000 0.196 111 R C 1.050 177.517 176.300 0.279 0.000 0.961 111 R CA 0.920 57.158 56.100 0.231 0.000 1.024 111 R CB -0.338 30.047 30.300 0.142 0.000 0.940 111 R HN 1.057 nan 8.270 nan 0.000 0.480 112 G N -0.220 108.757 108.800 0.296 0.000 2.712 112 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.686 112 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.686 112 G C -0.788 174.137 174.900 0.042 0.000 1.321 112 G CA -0.262 44.859 45.100 0.036 0.000 0.813 112 G HN 0.167 nan 8.290 nan 0.000 0.599 113 T N -0.316 114.240 114.554 0.003 0.000 2.916 113 T HA 0.618 4.967 4.350 -0.001 0.000 0.305 113 T C -0.835 173.893 174.700 0.047 0.000 1.119 113 T CA -0.223 61.912 62.100 0.059 0.000 1.008 113 T CB 1.409 70.350 68.868 0.121 0.000 1.129 113 T HN 1.543 nan 8.240 nan 0.000 0.480 114 L N 5.126 126.375 121.223 0.043 0.000 2.272 114 L HA 0.831 5.170 4.340 -0.001 0.000 0.289 114 L C -1.271 175.644 176.870 0.074 0.000 1.032 114 L CA -0.309 54.552 54.840 0.036 0.000 0.810 114 L CB 1.134 43.198 42.059 0.009 0.000 1.205 114 L HN 0.452 nan 8.230 nan 0.000 0.422 115 V N 4.090 124.070 119.914 0.111 0.000 2.443 115 V HA 0.533 4.652 4.120 -0.001 0.000 0.293 115 V C -0.380 175.784 176.094 0.117 0.000 1.021 115 V CA -0.385 61.996 62.300 0.136 0.000 0.848 115 V CB 1.981 33.956 31.823 0.252 0.000 0.998 115 V HN 0.849 nan 8.190 nan 0.000 0.424 116 T N 4.171 118.788 114.554 0.106 0.000 2.807 116 T HA 0.542 4.891 4.350 -0.001 0.000 0.279 116 T C -0.369 174.417 174.700 0.143 0.000 0.993 116 T CA -0.494 61.682 62.100 0.128 0.000 0.970 116 T CB 1.804 70.754 68.868 0.137 0.000 0.950 116 T HN 0.270 nan 8.240 nan 0.000 0.441 117 V N 2.828 122.822 119.914 0.134 0.000 2.250 117 V HA 0.529 4.648 4.120 -0.001 0.000 0.268 117 V C 0.174 176.330 176.094 0.103 0.000 1.043 117 V CA -0.447 61.918 62.300 0.108 0.000 0.814 117 V CB 0.536 32.410 31.823 0.085 0.000 1.072 117 V HN 0.928 nan 8.190 nan 0.000 0.451 118 S N 2.353 118.129 115.700 0.127 0.000 2.677 118 S HA 0.688 5.157 4.470 -0.001 0.000 0.304 118 S C 0.429 175.006 174.600 -0.038 0.000 1.108 118 S CA 0.013 58.242 58.200 0.048 0.000 0.944 118 S CB 2.092 65.353 63.200 0.103 0.000 1.127 118 S HN 0.788 nan 8.310 nan 0.000 0.511 119 S N 0.944 116.570 115.700 -0.123 0.000 2.422 119 S HA 0.599 5.068 4.470 -0.001 0.000 0.226 119 S C -0.227 174.242 174.600 -0.218 0.000 1.242 119 S CA -0.264 57.858 58.200 -0.130 0.000 1.231 119 S CB 0.433 63.584 63.200 -0.082 0.000 1.067 119 S HN 0.933 nan 8.310 nan 0.000 0.462 120 A N 1.556 124.134 122.820 -0.404 0.000 2.985 120 A HA 0.715 5.034 4.320 -0.001 0.000 0.303 120 A C 1.194 178.488 177.584 -0.483 0.000 1.048 120 A CA -0.031 51.711 52.037 -0.491 0.000 1.016 120 A CB -0.719 17.878 19.000 -0.671 0.000 1.118 120 A HN 1.480 nan 8.150 nan 0.000 0.529 121 S N -0.233 115.319 115.700 -0.247 0.000 4.148 121 S HA -0.316 4.153 4.470 -0.001 0.000 0.538 121 S C 0.911 175.490 174.600 -0.036 0.000 1.133 121 S CA 2.344 60.484 58.200 -0.100 0.000 3.548 121 S CB -1.555 61.610 63.200 -0.058 0.000 2.157 121 S HN 2.162 nan 8.310 nan 0.000 0.471 122 T N 0.021 114.594 114.554 0.033 0.000 2.618 122 T HA 0.612 4.961 4.350 -0.001 0.000 0.293 122 T C -1.934 172.852 174.700 0.143 0.000 1.093 122 T CA -0.061 62.160 62.100 0.201 0.000 1.061 122 T CB 1.500 70.511 68.868 0.238 0.000 1.498 122 T HN 0.979 nan 8.240 nan 0.000 0.494 123 K N 0.963 121.493 120.400 0.217 0.000 2.173 123 K HA 0.187 4.506 4.320 -0.001 0.000 0.323 123 K C 0.030 176.727 176.600 0.161 0.000 1.727 123 K CA 0.142 56.515 56.287 0.144 0.000 0.943 123 K CB -0.340 32.208 32.500 0.080 0.000 1.403 123 K HN 1.139 nan 8.250 nan 0.000 0.432 124 G N 4.151 113.064 108.800 0.187 0.000 2.238 124 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.234 124 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.234 124 G C -1.998 172.934 174.900 0.055 0.000 1.181 124 G CA -0.332 44.864 45.100 0.161 0.000 0.871 124 G HN 0.242 nan 8.290 nan 0.000 0.490 125 P HA 0.221 nan 4.420 nan 0.000 0.274 125 P C -0.263 176.984 177.300 -0.088 0.000 1.237 125 P CA -0.395 62.700 63.100 -0.009 0.000 0.793 125 P CB 1.206 32.867 31.700 -0.066 0.000 0.977 126 S N 0.110 115.717 115.700 -0.156 0.000 2.565 126 S HA 0.445 4.914 4.470 -0.001 0.000 0.290 126 S C -0.228 174.007 174.600 -0.608 0.000 1.150 126 S CA -0.624 57.339 58.200 -0.396 0.000 1.058 126 S CB 0.945 63.879 63.200 -0.444 0.000 1.032 126 S HN 0.221 nan 8.310 nan 0.000 0.510 127 V N 3.997 123.497 119.914 -0.689 0.000 2.376 127 V HA 0.498 4.617 4.120 -0.001 0.000 0.287 127 V C -1.306 174.491 176.094 -0.494 0.000 1.015 127 V CA -0.530 61.488 62.300 -0.471 0.000 0.834 127 V CB 0.389 32.065 31.823 -0.246 0.000 1.001 127 V HN 0.718 nan 8.190 nan 0.000 0.428 128 F N 6.006 125.974 119.950 0.030 0.000 2.492 128 F HA 0.665 5.191 4.527 -0.002 0.000 0.327 128 F C -2.166 173.666 175.800 0.053 0.000 1.079 128 F CA -3.107 54.916 58.000 0.038 0.000 0.967 128 F CB 1.779 40.803 39.000 0.040 0.000 1.169 128 F HN 0.257 nan 8.300 nan 0.000 0.472 129 P HA 0.238 nan 4.420 nan 0.000 0.281 129 P C -0.936 176.472 177.300 0.179 0.000 1.252 129 P CA -0.085 63.132 63.100 0.195 0.000 0.778 129 P CB 0.938 32.738 31.700 0.166 0.000 0.895 130 L N 3.213 124.546 121.223 0.184 0.000 2.261 130 L HA 0.629 4.968 4.340 -0.001 0.000 0.289 130 L C 0.501 177.448 176.870 0.129 0.000 1.059 130 L CA -0.366 54.562 54.840 0.148 0.000 0.816 130 L CB 0.690 42.843 42.059 0.157 0.000 1.191 130 L HN 0.410 nan 8.230 nan 0.000 0.431 131 A N 4.817 127.694 122.820 0.095 0.000 2.408 131 A HA 0.802 5.121 4.320 -0.001 0.000 0.295 131 A C -2.200 175.411 177.584 0.045 0.000 1.040 131 A CA -0.800 51.281 52.037 0.075 0.000 0.707 131 A CB 1.337 20.386 19.000 0.082 0.000 1.235 131 A HN 0.553 nan 8.150 nan 0.000 0.418 132 P HA 0.509 nan 4.420 nan 0.000 0.236 132 P C 0.094 177.392 177.300 -0.004 0.000 1.160 132 P CA 0.372 63.478 63.100 0.010 0.000 0.688 132 P CB 0.147 31.849 31.700 0.004 0.000 1.193 133 C N -1.568 117.717 119.300 -0.025 0.000 4.810 133 C HA -0.008 4.451 4.460 -0.001 0.000 0.279 133 C C 1.557 176.522 174.990 -0.042 0.000 1.003 133 C CA 0.052 59.046 59.018 -0.041 0.000 2.650 133 C CB -2.536 25.189 27.740 -0.025 0.000 1.996 133 C HN 0.549 nan 8.230 nan 0.000 0.628 134 S N 1.258 116.932 115.700 -0.043 0.000 3.163 134 S HA -0.321 4.148 4.470 -0.001 0.000 0.538 134 S C 1.626 176.202 174.600 -0.040 0.000 0.914 134 S CA 1.853 60.028 58.200 -0.041 0.000 3.390 134 S CB -0.101 63.067 63.200 -0.053 0.000 2.357 134 S HN 0.753 nan 8.310 nan 0.000 0.513 135 R N -0.125 120.346 120.500 -0.048 0.000 2.650 135 R HA 0.200 4.539 4.340 -0.001 0.000 0.212 135 R C 1.324 177.593 176.300 -0.052 0.000 0.904 135 R CA 1.152 57.227 56.100 -0.041 0.000 1.021 135 R CB 0.915 31.197 30.300 -0.030 0.000 1.519 135 R HN 0.808 nan 8.270 nan 0.000 0.639 136 S N -1.813 113.845 115.700 -0.070 0.000 2.650 136 S HA -0.074 4.395 4.470 -0.001 0.000 0.140 136 S C -0.603 173.930 174.600 -0.111 0.000 0.731 136 S CA 0.383 58.528 58.200 -0.092 0.000 1.689 136 S CB -0.179 62.983 63.200 -0.064 0.000 1.068 136 S HN 0.043 nan 8.310 nan 0.000 0.553 137 T N 1.278 115.782 114.554 -0.085 0.000 0.690 137 T HA 0.151 4.500 4.350 -0.001 0.000 0.758 137 T C 0.364 175.039 174.700 -0.042 0.000 0.990 137 T CA 1.101 63.159 62.100 -0.070 0.000 3.999 137 T CB -1.802 67.002 68.868 -0.106 0.000 2.259 137 T HN 1.770 nan 8.240 nan 0.000 0.391 138 S N 1.875 117.563 115.700 -0.020 0.000 4.159 138 S HA -0.158 4.311 4.470 -0.001 0.000 0.612 138 S C -0.084 174.513 174.600 -0.005 0.000 1.866 138 S CA 1.078 59.268 58.200 -0.015 0.000 4.249 138 S CB -0.822 62.364 63.200 -0.023 0.000 0.202 138 S HN 0.937 nan 8.310 nan 0.000 0.455 139 E N 2.323 122.520 120.200 -0.005 0.000 2.490 139 E HA 0.700 5.049 4.350 -0.001 0.000 0.232 139 E C 0.080 176.689 176.600 0.016 0.000 1.091 139 E CA 0.622 57.025 56.400 0.004 0.000 1.050 139 E CB 0.882 30.582 29.700 0.001 0.000 1.342 139 E HN 0.570 nan 8.360 nan 0.000 0.454 140 S N -0.756 114.958 115.700 0.025 0.000 3.917 140 S HA -0.224 4.245 4.470 -0.001 0.000 0.630 140 S C 0.424 175.063 174.600 0.064 0.000 2.135 140 S CA 0.419 58.641 58.200 0.037 0.000 3.637 140 S CB -1.127 62.090 63.200 0.028 0.000 0.256 140 S HN 0.514 nan 8.310 nan 0.000 0.925 141 T N 1.746 116.336 114.554 0.061 0.000 2.780 141 T HA 0.618 4.967 4.350 -0.001 0.000 0.294 141 T C -0.153 174.609 174.700 0.103 0.000 0.949 141 T CA 0.396 62.543 62.100 0.078 0.000 1.074 141 T CB 0.309 69.195 68.868 0.031 0.000 0.910 141 T HN 1.214 nan 8.240 nan 0.000 0.501 142 A N 3.603 126.549 122.820 0.209 0.000 2.313 142 A HA 0.968 5.287 4.320 -0.001 0.000 0.323 142 A C -0.151 177.525 177.584 0.153 0.000 1.133 142 A CA -0.634 51.533 52.037 0.216 0.000 0.847 142 A CB 1.283 20.426 19.000 0.239 0.000 1.308 142 A HN 1.248 nan 8.150 nan 0.000 0.475 143 A N -0.270 122.615 122.820 0.107 0.000 2.384 143 A HA 0.862 5.181 4.320 -0.001 0.000 0.312 143 A C -0.972 176.616 177.584 0.007 0.000 1.113 143 A CA -0.475 51.566 52.037 0.007 0.000 0.779 143 A CB 0.900 19.913 19.000 0.022 0.000 1.307 143 A HN 0.939 nan 8.150 nan 0.000 0.436 144 L N 0.003 121.176 121.223 -0.083 0.000 2.469 144 L HA 0.847 5.186 4.340 -0.001 0.000 0.256 144 L C 0.395 177.286 176.870 0.035 0.000 1.006 144 L CA -0.470 54.361 54.840 -0.016 0.000 0.832 144 L CB 2.484 44.500 42.059 -0.071 0.000 1.421 144 L HN 1.023 nan 8.230 nan 0.000 0.410 145 G N -0.819 108.109 108.800 0.214 0.000 2.815 145 G HA2 0.650 4.609 3.960 -0.001 0.000 0.305 145 G HA3 0.650 4.609 3.960 -0.001 0.000 0.305 145 G C -2.094 173.081 174.900 0.457 0.000 1.277 145 G CA -0.426 44.911 45.100 0.395 0.000 0.795 145 G HN 0.586 nan 8.290 nan 0.000 0.528 146 c N -0.538 118.285 118.600 0.371 0.000 2.608 146 c HA 0.616 5.185 4.570 -0.001 0.000 0.325 146 c C -0.485 173.711 174.090 0.177 0.000 1.147 146 c CA -0.582 55.868 56.329 0.202 0.000 1.359 146 c CB 0.639 43.168 42.510 0.031 0.000 1.912 146 c HN 0.773 nan 8.230 nan 0.000 0.466 147 L N 4.323 125.648 121.223 0.169 0.000 2.326 147 L HA 0.669 5.009 4.340 -0.001 0.000 0.278 147 L C -0.355 176.574 176.870 0.098 0.000 1.092 147 L CA 0.388 55.330 54.840 0.170 0.000 0.810 147 L CB 1.187 43.391 42.059 0.242 0.000 1.153 147 L HN 0.534 nan 8.230 nan 0.000 0.439 148 V N 5.538 125.516 119.914 0.106 0.000 2.276 148 V HA 0.391 4.510 4.120 -0.001 0.000 0.268 148 V C 0.137 176.337 176.094 0.177 0.000 1.032 148 V CA -0.752 61.588 62.300 0.067 0.000 0.810 148 V CB 0.362 32.205 31.823 0.034 0.000 1.060 148 V HN 0.709 nan 8.190 nan 0.000 0.446 149 K N 1.976 122.445 120.400 0.114 0.000 2.098 149 K HA 0.344 4.663 4.320 -0.001 0.000 0.258 149 K C -0.139 176.540 176.600 0.131 0.000 0.973 149 K CA -0.510 55.867 56.287 0.150 0.000 0.898 149 K CB 0.753 33.370 32.500 0.195 0.000 1.057 149 K HN 0.678 nan 8.250 nan 0.000 0.447 150 D N 1.867 122.309 120.400 0.069 0.000 2.737 150 D HA -0.236 4.403 4.640 -0.001 0.000 0.238 150 D C -0.900 175.437 176.300 0.060 0.000 1.157 150 D CA 1.136 55.151 54.000 0.024 0.000 0.694 150 D CB -1.461 39.367 40.800 0.047 0.000 1.021 150 D HN 0.448 nan 8.370 nan 0.000 0.420 151 Y N -1.307 119.004 120.300 0.018 0.000 2.587 151 Y HA 0.806 5.355 4.550 -0.002 0.000 0.337 151 Y C -0.916 175.089 175.900 0.175 0.000 1.065 151 Y CA -1.722 56.340 58.100 -0.062 0.000 1.126 151 Y CB 1.644 39.887 38.460 -0.360 0.000 1.279 151 Y HN -0.026 nan 8.280 nan 0.000 0.489 152 F N 1.976 122.011 119.950 0.142 0.000 2.704 152 F HA 0.584 5.111 4.527 -0.001 0.000 0.312 152 F C -3.047 173.038 175.800 0.475 0.000 1.108 152 F CA -1.919 56.253 58.000 0.286 0.000 1.005 152 F CB 1.981 41.032 39.000 0.084 0.000 1.277 152 F HN 0.436 nan 8.300 nan 0.000 0.445 153 P HA 0.263 nan 4.420 nan 0.000 0.302 153 P C -1.128 176.213 177.300 0.068 0.000 1.307 153 P CA -0.292 62.515 63.100 -0.489 0.000 0.754 153 P CB 0.690 32.146 31.700 -0.406 0.000 1.298 154 E N -0.016 120.071 120.200 -0.189 0.000 2.345 154 E HA 0.110 4.460 4.350 -0.001 0.000 0.259 154 E C -1.332 175.237 176.600 -0.051 0.000 1.117 154 E CA -1.456 54.837 56.400 -0.177 0.000 0.913 154 E CB 0.240 29.603 29.700 -0.561 0.000 1.057 154 E HN 0.353 nan 8.360 nan 0.000 0.432 155 P HA 0.075 nan 4.420 nan 0.000 0.212 155 P C -0.401 176.846 177.300 -0.090 0.000 1.163 155 P CA 0.203 63.269 63.100 -0.057 0.000 0.892 155 P CB 0.373 32.036 31.700 -0.062 0.000 0.766 156 V N -1.580 118.279 119.914 -0.091 0.000 3.441 156 V HA -0.107 4.012 4.120 -0.001 0.000 0.493 156 V C -0.393 175.617 176.094 -0.141 0.000 0.682 156 V CA 0.792 62.976 62.300 -0.193 0.000 2.041 156 V CB -1.277 30.203 31.823 -0.573 0.000 2.480 156 V HN 0.700 nan 8.190 nan 0.000 0.505 157 T N 4.807 119.285 114.554 -0.126 0.000 2.881 157 T HA 0.727 5.077 4.350 -0.001 0.000 0.291 157 T C -0.980 173.651 174.700 -0.115 0.000 0.990 157 T CA -0.139 61.904 62.100 -0.096 0.000 0.976 157 T CB 1.348 70.174 68.868 -0.069 0.000 0.970 157 T HN 1.050 nan 8.240 nan 0.000 0.438 158 V N 4.438 124.290 119.914 -0.104 0.000 2.581 158 V HA 0.886 5.005 4.120 -0.001 0.000 0.303 158 V C 0.207 176.223 176.094 -0.130 0.000 1.041 158 V CA -0.676 61.529 62.300 -0.159 0.000 0.907 158 V CB 1.669 33.399 31.823 -0.154 0.000 0.994 158 V HN 1.019 nan 8.190 nan 0.000 0.442 159 S N 3.187 118.746 115.700 -0.236 0.000 2.618 159 S HA 0.864 5.333 4.470 -0.001 0.000 0.277 159 S C -2.409 172.065 174.600 -0.210 0.000 1.138 159 S CA -0.584 57.556 58.200 -0.100 0.000 0.844 159 S CB 1.882 65.049 63.200 -0.055 0.000 1.127 159 S HN 0.605 nan 8.310 nan 0.000 0.474 160 W N 1.011 122.303 121.300 -0.012 0.000 3.256 160 W HA 0.457 5.117 4.660 0.001 0.000 0.324 160 W C -1.020 175.487 176.519 -0.019 0.000 1.196 160 W CA -0.741 56.602 57.345 -0.003 0.000 1.206 160 W CB 1.093 30.566 29.460 0.022 0.000 1.385 160 W HN 0.769 nan 8.180 nan 0.000 0.522 161 N N 1.678 120.499 118.700 0.203 0.000 2.589 161 N HA 0.304 5.044 4.740 -0.001 0.000 0.232 161 N C -0.124 175.417 175.510 0.052 0.000 1.015 161 N CA -0.194 52.939 53.050 0.138 0.000 0.931 161 N CB 1.141 39.700 38.487 0.120 0.000 1.150 161 N HN 0.547 nan 8.380 nan 0.000 0.512 162 S N 0.765 116.477 115.700 0.021 0.000 3.476 162 S HA -0.211 4.258 4.470 -0.001 0.000 0.309 162 S C 1.216 175.825 174.600 0.015 0.000 1.222 162 S CA 0.773 58.974 58.200 0.002 0.000 0.922 162 S CB -1.964 61.232 63.200 -0.008 0.000 1.023 162 S HN 1.197 nan 8.310 nan 0.000 0.591 163 G N -0.294 108.531 108.800 0.042 0.000 2.211 163 G HA2 0.113 4.072 3.960 -0.001 0.000 0.201 163 G HA3 0.113 4.072 3.960 -0.001 0.000 0.201 163 G C 0.833 175.753 174.900 0.034 0.000 0.997 163 G CA 0.840 45.964 45.100 0.039 0.000 0.652 163 G HN 1.817 nan 8.290 nan 0.000 0.500 164 A N -0.378 122.461 122.820 0.030 0.000 2.066 164 A HA 0.527 4.846 4.320 -0.001 0.000 0.218 164 A C 1.155 178.740 177.584 0.002 0.000 1.157 164 A CA 0.976 53.017 52.037 0.007 0.000 0.670 164 A CB 0.030 19.024 19.000 -0.010 0.000 0.804 164 A HN 0.623 nan 8.150 nan 0.000 0.453 165 L N 1.583 122.829 121.223 0.038 0.000 2.283 165 L HA 0.233 4.572 4.340 -0.001 0.000 0.281 165 L C 0.974 177.850 176.870 0.010 0.000 1.033 165 L CA 0.536 55.382 54.840 0.010 0.000 0.848 165 L CB 0.988 43.061 42.059 0.023 0.000 1.226 165 L HN 0.517 nan 8.230 nan 0.000 0.429 166 T N -2.626 111.910 114.554 -0.031 0.000 2.964 166 T HA 0.083 4.432 4.350 -0.001 0.000 0.249 166 T C 0.879 175.520 174.700 -0.098 0.000 1.000 166 T CA -0.179 61.897 62.100 -0.040 0.000 0.992 166 T CB 0.215 69.069 68.868 -0.023 0.000 1.087 166 T HN 0.367 nan 8.240 nan 0.000 0.489 167 S N 1.739 117.377 115.700 -0.104 0.000 2.525 167 S HA 0.445 4.914 4.470 -0.001 0.000 0.285 167 S C 1.483 175.970 174.600 -0.188 0.000 1.283 167 S CA 0.146 58.271 58.200 -0.124 0.000 1.072 167 S CB 0.004 63.145 63.200 -0.098 0.000 0.867 167 S HN 1.061 nan 8.310 nan 0.000 0.492 168 G N 1.962 110.633 108.800 -0.216 0.000 2.283 168 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.280 168 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.280 168 G C 0.032 174.673 174.900 -0.432 0.000 1.029 168 G CA 0.193 45.121 45.100 -0.287 0.000 0.840 168 G HN 0.672 nan 8.290 nan 0.000 0.505 169 V N 1.044 120.667 119.914 -0.486 0.000 2.716 169 V HA 0.707 4.827 4.120 -0.001 0.000 0.304 169 V C 0.180 175.864 176.094 -0.684 0.000 1.053 169 V CA -0.782 61.244 62.300 -0.457 0.000 0.984 169 V CB 1.761 33.429 31.823 -0.257 0.000 1.021 169 V HN 0.432 nan 8.190 nan 0.000 0.467 170 H N 1.117 120.111 119.070 -0.126 0.000 2.947 170 H HA 0.407 4.961 4.556 -0.004 0.000 0.354 170 H C -0.966 174.238 175.328 -0.206 0.000 1.085 170 H CA -0.516 55.388 56.048 -0.240 0.000 1.253 170 H CB 2.169 31.672 29.762 -0.433 0.000 1.757 170 H HN 0.543 nan 8.280 nan 0.000 0.523 171 T N 4.642 119.154 114.554 -0.070 0.000 2.912 171 T HA 0.288 4.638 4.350 -0.001 0.000 0.326 171 T C 0.352 175.011 174.700 -0.068 0.000 1.080 171 T CA -0.577 61.531 62.100 0.014 0.000 1.000 171 T CB -0.178 68.736 68.868 0.076 0.000 1.008 171 T HN 0.171 nan 8.240 nan 0.000 0.473 172 F N 2.995 123.011 119.950 0.111 0.000 2.539 172 F HA 0.272 4.798 4.527 -0.001 0.000 0.340 172 F C -1.456 174.382 175.800 0.064 0.000 1.185 172 F CA -1.801 56.243 58.000 0.075 0.000 1.333 172 F CB -0.386 38.656 39.000 0.070 0.000 1.152 172 F HN 0.303 nan 8.300 nan 0.000 0.602 173 P HA 0.076 nan 4.420 nan 0.000 0.265 173 P C -0.930 176.466 177.300 0.161 0.000 1.187 173 P CA -0.109 63.080 63.100 0.149 0.000 0.766 173 P CB 0.353 32.126 31.700 0.122 0.000 0.820 174 A N 2.929 125.816 122.820 0.112 0.000 2.477 174 A HA 0.333 4.652 4.320 -0.001 0.000 0.246 174 A C -0.161 177.509 177.584 0.142 0.000 1.078 174 A CA 0.013 52.126 52.037 0.127 0.000 0.770 174 A CB 0.022 19.035 19.000 0.021 0.000 1.011 174 A HN 0.382 nan 8.150 nan 0.000 0.494 175 V N 3.562 123.587 119.914 0.184 0.000 2.495 175 V HA 0.255 4.374 4.120 -0.001 0.000 0.298 175 V C -0.310 175.904 176.094 0.201 0.000 1.031 175 V CA -0.596 61.806 62.300 0.171 0.000 0.871 175 V CB 1.566 33.447 31.823 0.096 0.000 0.988 175 V HN 0.821 nan 8.190 nan 0.000 0.432 176 L N 5.934 127.267 121.223 0.182 0.000 2.407 176 L HA 0.295 4.634 4.340 -0.001 0.000 0.282 176 L C 0.526 177.376 176.870 -0.033 0.000 1.110 176 L CA 0.805 55.655 54.840 0.017 0.000 0.863 176 L CB 0.229 42.304 42.059 0.027 0.000 1.207 176 L HN 0.705 nan 8.230 nan 0.000 0.454 177 Q N 1.733 121.489 119.800 -0.074 0.000 2.526 177 Q HA 0.149 4.488 4.340 -0.001 0.000 0.207 177 Q C 1.228 177.185 176.000 -0.072 0.000 1.078 177 Q CA 0.410 56.179 55.803 -0.055 0.000 1.041 177 Q CB 0.637 29.343 28.738 -0.054 0.000 1.228 177 Q HN 0.798 nan 8.270 nan 0.000 0.603 178 S N -0.932 114.737 115.700 -0.052 0.000 2.496 178 S HA -0.061 4.408 4.470 -0.001 0.000 0.224 178 S C 1.645 176.204 174.600 -0.068 0.000 0.996 178 S CA 0.568 58.736 58.200 -0.053 0.000 0.927 178 S CB 0.061 63.240 63.200 -0.035 0.000 0.774 178 S HN 0.446 nan 8.310 nan 0.000 0.524 179 S N 1.382 117.038 115.700 -0.073 0.000 2.440 179 S HA 0.091 4.560 4.470 -0.001 0.000 0.240 179 S C 1.848 176.373 174.600 -0.125 0.000 1.014 179 S CA 1.063 59.213 58.200 -0.084 0.000 0.980 179 S CB -0.865 62.289 63.200 -0.077 0.000 0.775 179 S HN 1.066 nan 8.310 nan 0.000 0.499 180 G N 0.007 108.718 108.800 -0.148 0.000 2.176 180 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.253 180 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.253 180 G C -0.014 174.723 174.900 -0.271 0.000 0.979 180 G CA 0.312 45.292 45.100 -0.201 0.000 0.641 180 G HN 0.447 nan 8.290 nan 0.000 0.530 181 L N -1.174 119.897 121.223 -0.252 0.000 2.298 181 L HA 0.825 5.164 4.340 -0.001 0.000 0.268 181 L C 0.437 177.053 176.870 -0.424 0.000 1.010 181 L CA -1.739 52.944 54.840 -0.261 0.000 0.812 181 L CB 0.904 42.878 42.059 -0.141 0.000 1.331 181 L HN 0.070 nan 8.230 nan 0.000 0.450 182 Y N -1.042 119.065 120.300 -0.323 0.000 2.568 182 Y HA 0.665 5.214 4.550 -0.001 0.000 0.327 182 Y C 0.286 175.934 175.900 -0.420 0.000 1.163 182 Y CA -0.506 57.306 58.100 -0.481 0.000 1.219 182 Y CB 2.041 39.986 38.460 -0.859 0.000 1.308 182 Y HN 0.442 nan 8.280 nan 0.000 0.503 183 S N 0.934 116.654 115.700 0.033 0.000 2.543 183 S HA 0.749 5.218 4.470 -0.001 0.000 0.274 183 S C -2.073 172.650 174.600 0.205 0.000 1.149 183 S CA -0.660 57.627 58.200 0.145 0.000 0.866 183 S CB 0.719 63.976 63.200 0.094 0.000 1.111 183 S HN 0.607 nan 8.310 nan 0.000 0.457 184 L N 0.328 121.693 121.223 0.236 0.000 2.720 184 L HA 0.915 5.255 4.340 -0.001 0.000 0.261 184 L C -0.813 176.179 176.870 0.202 0.000 1.046 184 L CA -0.643 54.324 54.840 0.211 0.000 0.886 184 L CB 1.345 43.548 42.059 0.240 0.000 1.493 184 L HN 0.399 nan 8.230 nan 0.000 0.407 185 S N -0.110 115.739 115.700 0.248 0.000 2.503 185 S HA 0.795 5.264 4.470 -0.001 0.000 0.301 185 S C -0.791 174.069 174.600 0.435 0.000 1.087 185 S CA -0.599 57.774 58.200 0.288 0.000 1.042 185 S CB 1.676 65.000 63.200 0.206 0.000 1.043 185 S HN 0.790 nan 8.310 nan 0.000 0.489 186 S N 1.715 117.636 115.700 0.367 0.000 2.472 186 S HA 0.813 5.282 4.470 -0.001 0.000 0.303 186 S C -0.552 174.360 174.600 0.519 0.000 1.099 186 S CA -0.591 57.866 58.200 0.428 0.000 1.077 186 S CB 0.597 64.027 63.200 0.384 0.000 1.031 186 S HN 0.723 nan 8.310 nan 0.000 0.487 187 V N 2.083 122.228 119.914 0.384 0.000 3.102 187 V HA 0.964 5.083 4.120 -0.001 0.000 0.312 187 V C -0.690 175.306 176.094 -0.163 0.000 1.135 187 V CA -0.751 61.659 62.300 0.184 0.000 1.022 187 V CB 1.459 33.417 31.823 0.224 0.000 1.056 187 V HN 0.679 nan 8.190 nan 0.000 0.436 188 V N 1.300 120.989 119.914 -0.375 0.000 2.962 188 V HA 0.895 5.014 4.120 -0.001 0.000 0.313 188 V C -0.390 175.503 176.094 -0.334 0.000 1.099 188 V CA 0.184 62.168 62.300 -0.526 0.000 0.971 188 V CB 2.643 33.908 31.823 -0.930 0.000 1.028 188 V HN 1.273 nan 8.190 nan 0.000 0.430 189 T N 4.923 119.304 114.554 -0.287 0.000 2.840 189 T HA 0.705 5.054 4.350 -0.001 0.000 0.287 189 T C -0.704 173.866 174.700 -0.216 0.000 0.991 189 T CA -0.498 61.487 62.100 -0.192 0.000 0.964 189 T CB 1.210 70.020 68.868 -0.097 0.000 0.954 189 T HN 1.185 nan 8.240 nan 0.000 0.438 190 V N 0.531 120.296 119.914 -0.248 0.000 3.007 190 V HA 0.823 4.942 4.120 -0.001 0.000 0.311 190 V C -3.136 172.879 176.094 -0.130 0.000 1.120 190 V CA -3.267 58.886 62.300 -0.246 0.000 0.980 190 V CB 1.836 33.411 31.823 -0.414 0.000 1.033 190 V HN 0.491 nan 8.190 nan 0.000 0.429 191 P HA 0.296 nan 4.420 nan 0.000 0.273 191 P C 0.929 178.307 177.300 0.130 0.000 1.250 191 P CA 0.016 63.133 63.100 0.028 0.000 0.793 191 P CB 0.716 32.425 31.700 0.015 0.000 1.011 192 S N 0.033 115.829 115.700 0.161 0.000 2.383 192 S HA -0.140 4.330 4.470 -0.001 0.000 0.229 192 S C 1.797 176.527 174.600 0.216 0.000 1.030 192 S CA 2.031 60.363 58.200 0.219 0.000 1.002 192 S CB -0.893 62.371 63.200 0.107 0.000 0.829 192 S HN 0.613 nan 8.310 nan 0.000 0.467 193 S N 1.896 117.674 115.700 0.131 0.000 2.423 193 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 193 S C 1.402 176.070 174.600 0.113 0.000 1.014 193 S CA 0.950 59.211 58.200 0.102 0.000 0.965 193 S CB -0.499 62.736 63.200 0.058 0.000 0.785 193 S HN 0.458 nan 8.310 nan 0.000 0.495 194 N N 1.041 119.800 118.700 0.098 0.000 2.409 194 N HA 0.209 4.948 4.740 -0.001 0.000 0.179 194 N C 1.038 176.598 175.510 0.083 0.000 1.032 194 N CA 0.470 53.547 53.050 0.045 0.000 0.898 194 N CB -0.599 37.871 38.487 -0.029 0.000 0.971 194 N HN 0.340 nan 8.380 nan 0.000 0.441 195 F N 1.202 121.220 119.950 0.114 0.000 2.065 195 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 195 F C 2.545 178.431 175.800 0.143 0.000 1.112 195 F CA 1.627 59.733 58.000 0.177 0.000 1.212 195 F CB -0.936 38.122 39.000 0.097 0.000 0.975 195 F HN 0.128 nan 8.300 nan 0.000 0.476 196 G N -1.000 107.975 108.800 0.292 0.000 2.475 196 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 196 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 196 G C 1.510 176.473 174.900 0.105 0.000 1.125 196 G CA 1.626 46.827 45.100 0.168 0.000 0.755 196 G HN 0.374 nan 8.290 nan 0.000 0.565 197 T N 0.885 115.482 114.554 0.073 0.000 2.508 197 T HA -0.008 4.341 4.350 -0.001 0.000 0.249 197 T C 1.421 176.104 174.700 -0.028 0.000 1.173 197 T CA 0.698 62.805 62.100 0.012 0.000 1.275 197 T CB -0.239 68.618 68.868 -0.017 0.000 0.883 197 T HN 0.205 nan 8.240 nan 0.000 0.394 198 Q N 0.646 120.379 119.800 -0.113 0.000 2.370 198 Q HA 0.419 4.758 4.340 -0.001 0.000 0.186 198 Q C 0.053 175.879 176.000 -0.289 0.000 1.093 198 Q CA 0.167 55.830 55.803 -0.233 0.000 1.142 198 Q CB 0.088 28.608 28.738 -0.364 0.000 1.175 198 Q HN 0.325 nan 8.270 nan 0.000 0.625 199 T N -0.712 113.610 114.554 -0.385 0.000 2.926 199 T HA 0.592 4.942 4.350 -0.001 0.000 0.289 199 T C -1.555 172.837 174.700 -0.514 0.000 1.054 199 T CA -0.440 61.510 62.100 -0.251 0.000 1.015 199 T CB 0.502 69.327 68.868 -0.070 0.000 1.167 199 T HN 0.295 nan 8.240 nan 0.000 0.526 200 Y N 0.993 121.363 120.300 0.116 0.000 2.326 200 Y HA 0.519 5.068 4.550 -0.002 0.000 0.329 200 Y C 0.414 176.475 175.900 0.269 0.000 0.973 200 Y CA -0.874 57.341 58.100 0.191 0.000 1.162 200 Y CB 1.986 40.535 38.460 0.148 0.000 1.147 200 Y HN 0.494 nan 8.280 nan 0.000 0.456 201 T N 2.679 117.471 114.554 0.397 0.000 2.841 201 T HA 0.372 4.721 4.350 -0.001 0.000 0.285 201 T C -0.150 174.584 174.700 0.057 0.000 0.991 201 T CA -0.411 61.820 62.100 0.219 0.000 0.966 201 T CB 0.418 69.339 68.868 0.087 0.000 0.962 201 T HN 0.816 nan 8.240 nan 0.000 0.438 202 c N 4.433 122.852 118.600 -0.302 0.000 2.746 202 c HA 0.316 4.886 4.570 -0.001 0.000 0.403 202 c C 0.451 174.289 174.090 -0.419 0.000 1.270 202 c CA 0.287 56.169 56.329 -0.744 0.000 1.978 202 c CB -1.001 41.203 42.510 -0.511 0.000 2.724 202 c HN 1.010 nan 8.230 nan 0.000 0.678 203 N N 1.099 119.529 118.700 -0.450 0.000 2.549 203 N HA 0.455 5.194 4.740 -0.001 0.000 0.290 203 N C -1.596 173.768 175.510 -0.245 0.000 1.122 203 N CA -0.448 52.448 53.050 -0.256 0.000 0.885 203 N CB 1.594 39.972 38.487 -0.182 0.000 1.455 203 N HN 0.341 nan 8.380 nan 0.000 0.521 204 V N 1.322 121.119 119.914 -0.194 0.000 2.417 204 V HA 0.438 4.557 4.120 -0.001 0.000 0.291 204 V C -0.763 175.255 176.094 -0.126 0.000 1.024 204 V CA -0.399 61.794 62.300 -0.178 0.000 0.861 204 V CB 1.719 33.429 31.823 -0.188 0.000 0.985 204 V HN 0.613 nan 8.190 nan 0.000 0.436 205 D N 2.379 122.710 120.400 -0.116 0.000 2.549 205 D HA 0.310 4.949 4.640 -0.001 0.000 0.251 205 D C -0.971 175.301 176.300 -0.046 0.000 1.153 205 D CA -0.402 53.553 54.000 -0.074 0.000 0.861 205 D CB 1.066 41.823 40.800 -0.072 0.000 1.207 205 D HN 0.610 nan 8.370 nan 0.000 0.543 206 H N 2.981 121.968 119.070 -0.138 0.000 2.690 206 H HA 0.294 4.849 4.556 -0.002 0.000 0.280 206 H C 0.804 176.090 175.328 -0.070 0.000 1.138 206 H CA -0.403 55.565 56.048 -0.133 0.000 1.241 206 H CB 1.198 30.890 29.762 -0.117 0.000 1.394 206 H HN 0.229 nan 8.280 nan 0.000 0.489 207 K N 4.371 124.630 120.400 -0.236 0.000 2.057 207 K HA -0.002 4.318 4.320 -0.001 0.000 0.207 207 K C -1.004 175.437 176.600 -0.265 0.000 1.049 207 K CA 1.344 57.510 56.287 -0.200 0.000 0.931 207 K CB -0.460 31.960 32.500 -0.133 0.000 0.714 207 K HN 0.497 nan 8.250 nan 0.000 0.440 208 P HA -0.012 nan 4.420 nan 0.000 0.221 208 P C 0.827 177.991 177.300 -0.226 0.000 1.150 208 P CA 1.034 63.953 63.100 -0.302 0.000 0.800 208 P CB 0.206 31.731 31.700 -0.291 0.000 0.787 209 S N -1.398 114.114 115.700 -0.314 0.000 2.436 209 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 209 S C 0.607 175.192 174.600 -0.024 0.000 1.014 209 S CA 0.212 58.396 58.200 -0.027 0.000 0.950 209 S CB -1.235 62.089 63.200 0.207 0.000 0.784 209 S HN 0.252 nan 8.310 nan 0.000 0.504 210 N N 0.830 119.489 118.700 -0.068 0.000 2.648 210 N HA -0.133 4.606 4.740 -0.001 0.000 0.265 210 N C -1.524 173.978 175.510 -0.014 0.000 1.100 210 N CA 0.498 53.524 53.050 -0.041 0.000 0.715 210 N CB -0.562 37.906 38.487 -0.031 0.000 0.881 210 N HN 0.152 nan 8.380 nan 0.000 0.548 211 T N 1.708 116.258 114.554 -0.007 0.000 3.109 211 T HA 0.288 4.637 4.350 -0.001 0.000 0.311 211 T C -1.088 173.605 174.700 -0.012 0.000 1.011 211 T CA -0.911 61.192 62.100 0.005 0.000 1.026 211 T CB 1.348 70.240 68.868 0.040 0.000 1.047 211 T HN 0.173 nan 8.240 nan 0.000 0.448 212 K N 2.921 123.306 120.400 -0.026 0.000 2.323 212 K HA 0.678 4.997 4.320 -0.001 0.000 0.259 212 K C -0.132 176.438 176.600 -0.050 0.000 0.947 212 K CA -0.706 55.555 56.287 -0.044 0.000 0.819 212 K CB 2.028 34.501 32.500 -0.044 0.000 1.109 212 K HN 0.271 nan 8.250 nan 0.000 0.429 213 V N 0.746 120.617 119.914 -0.071 0.000 2.599 213 V HA -0.063 4.056 4.120 -0.001 0.000 0.237 213 V C -0.700 175.348 176.094 -0.076 0.000 1.081 213 V CA 0.632 62.887 62.300 -0.075 0.000 1.107 213 V CB -0.889 30.875 31.823 -0.100 0.000 0.808 213 V HN 0.985 nan 8.190 nan 0.000 0.486 214 D N 0.505 120.844 120.400 -0.101 0.000 10.050 214 D HA -0.105 4.534 4.640 -0.001 0.000 0.307 214 D C -0.579 175.674 176.300 -0.078 0.000 2.837 214 D CA 0.790 54.732 54.000 -0.097 0.000 2.563 214 D CB -0.221 40.542 40.800 -0.062 0.000 1.087 214 D HN 0.487 nan 8.370 nan 0.000 0.825 215 K N 1.211 121.559 120.400 -0.086 0.000 2.615 215 K HA 0.567 4.886 4.320 -0.001 0.000 0.249 215 K C -0.792 175.814 176.600 0.010 0.000 0.977 215 K CA -0.613 55.655 56.287 -0.032 0.000 0.833 215 K CB 1.676 34.156 32.500 -0.033 0.000 1.208 215 K HN 0.451 nan 8.250 nan 0.000 0.443 216 T N 0.863 115.449 114.554 0.053 0.000 2.882 216 T HA 0.577 4.926 4.350 -0.001 0.000 0.287 216 T C -0.561 174.227 174.700 0.147 0.000 1.014 216 T CA -0.410 61.757 62.100 0.112 0.000 1.049 216 T CB 0.763 69.689 68.868 0.097 0.000 1.001 216 T HN 0.211 nan 8.240 nan 0.000 0.525 217 V N 2.902 122.943 119.914 0.212 0.000 2.656 217 V HA 0.497 4.616 4.120 -0.001 0.000 0.307 217 V C -0.104 176.114 176.094 0.207 0.000 1.051 217 V CA -0.882 61.544 62.300 0.210 0.000 0.893 217 V CB 1.805 33.784 31.823 0.260 0.000 0.999 217 V HN 0.995 nan 8.190 nan 0.000 0.426 218 E N 1.647 121.940 120.200 0.155 0.000 2.561 218 E HA 0.547 4.896 4.350 -0.001 0.000 0.254 218 E C 0.332 177.010 176.600 0.129 0.000 1.213 218 E CA -0.683 55.798 56.400 0.135 0.000 0.995 218 E CB 0.350 30.106 29.700 0.094 0.000 1.233 218 E HN 0.649 nan 8.360 nan 0.000 0.556 219 R N 0.000 120.559 120.500 0.098 0.000 2.786 219 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 219 R CA 0.000 56.135 56.100 0.059 0.000 0.921 219 R CB 0.000 30.321 30.300 0.035 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535