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 1ya7_1_Q DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 R N 1.610 122.115 120.500 0.009 0.000 2.075 5 R HA 0.023 4.362 4.340 -0.001 0.000 0.226 5 R C 1.915 178.222 176.300 0.012 0.000 1.114 5 R CA 1.423 57.530 56.100 0.011 0.000 0.972 5 R CB -0.361 29.945 30.300 0.010 0.000 0.869 5 R HN 0.681 nan 8.270 nan 0.000 0.437 6 A N 1.850 124.676 122.820 0.010 0.000 1.917 6 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 6 A C 2.434 180.026 177.584 0.013 0.000 1.182 6 A CA 1.964 54.007 52.037 0.011 0.000 0.633 6 A CB -0.773 18.232 19.000 0.008 0.000 0.819 6 A HN 0.413 nan 8.150 nan 0.000 0.448 7 A N -0.447 122.380 122.820 0.012 0.000 1.933 7 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 7 A C 2.173 179.768 177.584 0.018 0.000 1.175 7 A CA 1.489 53.534 52.037 0.014 0.000 0.628 7 A CB -0.567 18.441 19.000 0.012 0.000 0.814 7 A HN 0.493 nan 8.150 nan 0.000 0.444 8 L N -0.682 120.552 121.223 0.018 0.000 2.046 8 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 8 L C 2.476 179.361 176.870 0.025 0.000 1.077 8 L CA 1.259 56.111 54.840 0.021 0.000 0.747 8 L CB -0.552 41.518 42.059 0.018 0.000 0.896 8 L HN 0.378 nan 8.230 nan 0.000 0.432 9 I N -0.716 119.867 120.570 0.022 0.000 2.202 9 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 9 I C 2.675 178.810 176.117 0.030 0.000 1.091 9 I CA 1.003 62.317 61.300 0.024 0.000 1.368 9 I CB -0.245 37.766 38.000 0.019 0.000 1.058 9 I HN 0.247 nan 8.210 nan 0.000 0.410 10 Q N 1.256 121.071 119.800 0.026 0.000 2.096 10 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 10 Q C 1.919 177.940 176.000 0.035 0.000 0.982 10 Q CA 1.818 57.637 55.803 0.027 0.000 0.850 10 Q CB -0.238 28.512 28.738 0.020 0.000 0.901 10 Q HN 0.424 nan 8.270 nan 0.000 0.422 11 N N -0.219 118.502 118.700 0.034 0.000 2.069 11 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 11 N C 1.690 177.239 175.510 0.065 0.000 1.031 11 N CA 1.204 54.279 53.050 0.041 0.000 0.852 11 N CB -0.543 37.966 38.487 0.036 0.000 1.018 11 N HN 0.250 nan 8.380 nan 0.000 0.423 12 L N 0.892 122.158 121.223 0.072 0.000 1.997 12 L HA -0.207 4.132 4.340 -0.001 0.000 0.216 12 L C 2.446 179.398 176.870 0.135 0.000 1.074 12 L CA 1.535 56.438 54.840 0.105 0.000 0.763 12 L CB -0.244 41.852 42.059 0.062 0.000 0.890 12 L HN 0.231 nan 8.230 nan 0.000 0.434 13 R N -0.547 120.007 120.500 0.090 0.000 2.115 13 R HA -0.125 4.215 4.340 -0.001 0.000 0.226 13 R C 1.784 178.136 176.300 0.086 0.000 1.100 13 R CA 1.246 57.401 56.100 0.090 0.000 0.980 13 R CB -0.319 30.016 30.300 0.059 0.000 0.875 13 R HN 0.426 nan 8.270 nan 0.000 0.445 14 D N 0.216 120.652 120.400 0.061 0.000 2.178 14 D HA -0.057 4.583 4.640 -0.001 0.000 0.202 14 D C 1.631 177.938 176.300 0.011 0.000 0.974 14 D CA 1.108 55.128 54.000 0.033 0.000 0.841 14 D CB -0.039 40.772 40.800 0.020 0.000 0.953 14 D HN 0.028 nan 8.370 nan 0.000 0.478 15 S N -0.721 114.997 115.700 0.030 0.000 2.489 15 S HA -0.051 4.418 4.470 -0.001 0.000 0.228 15 S C 0.026 174.462 174.600 -0.273 0.000 0.995 15 S CA 0.373 58.523 58.200 -0.084 0.000 0.934 15 S CB 0.104 63.305 63.200 0.003 0.000 0.771 15 S HN 0.264 nan 8.310 nan 0.000 0.522 16 Y N 1.398 121.701 120.300 0.005 0.000 2.400 16 Y HA 0.314 4.863 4.550 -0.001 0.000 0.335 16 Y C 0.346 176.254 175.900 0.014 0.000 1.066 16 Y CA -1.046 57.056 58.100 0.003 0.000 1.285 16 Y CB 0.862 39.324 38.460 0.003 0.000 1.103 16 Y HN 0.003 nan 8.280 nan 0.000 0.490 17 T N -2.884 111.729 114.554 0.097 0.000 2.938 17 T HA 0.235 4.584 4.350 -0.001 0.000 0.285 17 T C 1.030 175.786 174.700 0.094 0.000 1.028 17 T CA -0.745 61.404 62.100 0.081 0.000 1.005 17 T CB 1.796 70.686 68.868 0.037 0.000 1.157 17 T HN 0.459 nan 8.240 nan 0.000 0.550 18 E N 0.376 120.637 120.200 0.102 0.000 2.171 18 E HA -0.163 4.186 4.350 -0.001 0.000 0.197 18 E C 1.817 178.463 176.600 0.077 0.000 0.997 18 E CA 1.695 58.169 56.400 0.123 0.000 0.810 18 E CB -0.729 29.040 29.700 0.115 0.000 0.738 18 E HN 0.784 nan 8.360 nan 0.000 0.467 19 T N 0.426 115.001 114.554 0.035 0.000 2.652 19 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 19 T C 2.035 176.745 174.700 0.018 0.000 1.039 19 T CA 1.731 63.855 62.100 0.039 0.000 1.153 19 T CB -0.313 68.559 68.868 0.007 0.000 0.863 19 T HN 0.170 nan 8.240 nan 0.000 0.428 20 S N 1.950 117.643 115.700 -0.012 0.000 2.380 20 S HA -0.180 4.289 4.470 -0.001 0.000 0.229 20 S C 2.480 177.023 174.600 -0.095 0.000 1.043 20 S CA 1.696 59.866 58.200 -0.051 0.000 1.038 20 S CB -0.537 62.652 63.200 -0.019 0.000 0.872 20 S HN 0.763 nan 8.310 nan 0.000 0.456 21 S N 0.916 116.579 115.700 -0.062 0.000 2.406 21 S HA 0.084 4.553 4.470 -0.001 0.000 0.224 21 S C 1.585 175.950 174.600 -0.392 0.000 1.030 21 S CA 0.286 58.357 58.200 -0.216 0.000 0.958 21 S CB -0.668 62.491 63.200 -0.069 0.000 0.811 21 S HN 0.393 nan 8.310 nan 0.000 0.489 22 F N 3.428 123.176 119.950 -0.336 0.000 2.134 22 F HA 0.091 4.617 4.527 -0.001 0.000 0.299 22 F C 2.551 178.162 175.800 -0.315 0.000 1.097 22 F CA 0.549 58.345 58.000 -0.340 0.000 1.264 22 F CB -1.041 37.826 39.000 -0.221 0.000 1.001 22 F HN 0.268 nan 8.300 nan 0.000 0.479 23 A N -0.183 122.441 122.820 -0.325 0.000 1.908 23 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 23 A C 2.382 179.698 177.584 -0.447 0.000 1.181 23 A CA 2.156 53.968 52.037 -0.376 0.000 0.627 23 A CB -1.438 17.434 19.000 -0.213 0.000 0.818 23 A HN 0.264 nan 8.150 nan 0.000 0.445 24 V N 0.549 120.167 119.914 -0.492 0.000 2.287 24 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 24 V C 2.445 178.031 176.094 -0.846 0.000 1.053 24 V CA 1.923 63.810 62.300 -0.689 0.000 1.027 24 V CB -0.638 30.682 31.823 -0.839 0.000 0.646 24 V HN 0.538 nan 8.190 nan 0.000 0.447 25 I N -0.149 119.953 120.570 -0.780 0.000 2.286 25 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 25 I C 2.507 178.402 176.117 -0.371 0.000 1.115 25 I CA 1.519 62.490 61.300 -0.549 0.000 1.392 25 I CB -1.178 36.522 38.000 -0.500 0.000 1.065 25 I HN 0.483 nan 8.210 nan 0.000 0.418 26 E N 0.502 120.368 120.200 -0.556 0.000 2.051 26 E HA -0.282 4.067 4.350 -0.001 0.000 0.192 26 E C 2.031 178.497 176.600 -0.225 0.000 0.991 26 E CA 1.446 57.587 56.400 -0.432 0.000 0.799 26 E CB -0.059 29.290 29.700 -0.585 0.000 0.748 26 E HN 0.356 nan 8.360 nan 0.000 0.449 27 E N 0.478 120.544 120.200 -0.224 0.000 2.058 27 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 27 E C 1.626 178.284 176.600 0.097 0.000 0.997 27 E CA 1.453 57.807 56.400 -0.075 0.000 0.801 27 E CB -0.302 29.349 29.700 -0.082 0.000 0.746 27 E HN 0.281 nan 8.360 nan 0.000 0.450 28 W N 0.530 121.751 121.300 -0.132 0.000 2.363 28 W HA 0.039 4.699 4.660 -0.001 0.000 0.296 28 W C 2.477 178.949 176.519 -0.078 0.000 1.212 28 W CA 1.268 58.555 57.345 -0.096 0.000 1.260 28 W CB -1.296 28.106 29.460 -0.097 0.000 1.131 28 W HN 0.279 nan 8.180 nan 0.000 0.530 29 A N -0.578 122.325 122.820 0.137 0.000 2.070 29 A HA 0.174 4.493 4.320 -0.001 0.000 0.220 29 A C 1.947 179.551 177.584 0.033 0.000 1.159 29 A CA 2.317 54.392 52.037 0.064 0.000 0.656 29 A CB -0.591 18.422 19.000 0.023 0.000 0.800 29 A HN 0.135 nan 8.150 nan 0.000 0.453 30 A N -1.651 121.183 122.820 0.024 0.000 2.195 30 A HA 0.513 4.832 4.320 -0.001 0.000 0.212 30 A C 2.237 179.828 177.584 0.013 0.000 2.368 30 A CA 0.947 52.989 52.037 0.007 0.000 1.424 30 A CB -1.206 17.786 19.000 -0.013 0.000 1.095 30 A HN 0.696 nan 8.150 nan 0.000 0.516 31 G N -0.311 108.496 108.800 0.011 0.000 2.513 31 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 31 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 31 G C 1.481 176.392 174.900 0.019 0.000 1.160 31 G CA 2.206 47.314 45.100 0.012 0.000 0.767 31 G HN 0.482 nan 8.290 nan 0.000 0.571 32 T N 1.228 115.807 114.554 0.042 0.000 2.674 32 T HA -0.039 4.310 4.350 -0.001 0.000 0.265 32 T C 2.439 177.124 174.700 -0.025 0.000 1.039 32 T CA 1.106 63.214 62.100 0.013 0.000 1.150 32 T CB -0.282 68.604 68.868 0.029 0.000 0.864 32 T HN 0.155 nan 8.240 nan 0.000 0.427 33 L N 0.649 121.862 121.223 -0.016 0.000 2.131 33 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 33 L C 2.874 179.738 176.870 -0.011 0.000 1.092 33 L CA 1.389 56.216 54.840 -0.023 0.000 0.759 33 L CB -0.519 41.533 42.059 -0.011 0.000 0.903 33 L HN 0.359 nan 8.230 nan 0.000 0.435 34 Q N -0.570 119.229 119.800 -0.003 0.000 2.049 34 Q HA -0.238 4.101 4.340 -0.001 0.000 0.198 34 Q C 2.096 178.098 176.000 0.002 0.000 0.971 34 Q CA 1.381 57.184 55.803 -0.000 0.000 0.833 34 Q CB -0.047 28.692 28.738 0.001 0.000 0.896 34 Q HN 0.280 nan 8.270 nan 0.000 0.434 35 E N 1.310 121.512 120.200 0.003 0.000 2.097 35 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 35 E C 1.643 178.253 176.600 0.017 0.000 1.000 35 E CA 1.365 57.770 56.400 0.008 0.000 0.804 35 E CB -0.301 29.402 29.700 0.006 0.000 0.740 35 E HN 0.354 nan 8.360 nan 0.000 0.454 36 I N 0.482 121.058 120.570 0.010 0.000 2.163 36 I HA -0.272 3.897 4.170 -0.001 0.000 0.243 36 I C 2.654 178.783 176.117 0.021 0.000 1.085 36 I CA 1.772 63.089 61.300 0.028 0.000 1.347 36 I CB -0.394 37.609 38.000 0.005 0.000 1.044 36 I HN 0.284 nan 8.210 nan 0.000 0.408 37 E N 0.956 121.159 120.200 0.005 0.000 2.077 37 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 37 E C 2.287 178.888 176.600 0.001 0.000 0.989 37 E CA 1.298 57.697 56.400 -0.001 0.000 0.800 37 E CB -0.244 29.454 29.700 -0.003 0.000 0.746 37 E HN 0.526 nan 8.360 nan 0.000 0.452 38 G N 1.511 110.315 108.800 0.006 0.000 2.476 38 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 38 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 38 G C 1.584 176.491 174.900 0.011 0.000 1.164 38 G CA 1.172 46.277 45.100 0.008 0.000 0.768 38 G HN 0.272 nan 8.290 nan 0.000 0.560 39 I N 1.391 121.974 120.570 0.023 0.000 2.286 39 I HA -0.170 3.999 4.170 -0.001 0.000 0.248 39 I C 3.292 179.403 176.117 -0.010 0.000 1.115 39 I CA 0.911 62.227 61.300 0.027 0.000 1.392 39 I CB -0.283 37.767 38.000 0.085 0.000 1.065 39 I HN 0.253 nan 8.210 nan 0.000 0.418 40 A N 1.016 123.826 122.820 -0.016 0.000 1.902 40 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 40 A C 2.354 179.919 177.584 -0.033 0.000 1.181 40 A CA 1.624 53.636 52.037 -0.041 0.000 0.623 40 A CB -0.396 18.584 19.000 -0.034 0.000 0.818 40 A HN 0.333 nan 8.150 nan 0.000 0.443 41 K N -0.448 119.942 120.400 -0.017 0.000 2.025 41 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 41 K C 2.401 178.999 176.600 -0.004 0.000 1.049 41 K CA 1.008 57.289 56.287 -0.010 0.000 0.933 41 K CB -0.377 32.120 32.500 -0.004 0.000 0.714 41 K HN 0.409 nan 8.250 nan 0.000 0.438 42 A N 1.825 124.643 122.820 -0.002 0.000 1.892 42 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 42 A C 2.403 179.987 177.584 0.001 0.000 1.188 42 A CA 2.206 54.244 52.037 0.002 0.000 0.631 42 A CB -0.779 18.224 19.000 0.005 0.000 0.822 42 A HN 0.371 nan 8.150 nan 0.000 0.447 43 A N -0.526 122.286 122.820 -0.013 0.000 1.930 43 A HA 0.236 4.556 4.320 -0.001 0.000 0.217 43 A C 2.486 180.077 177.584 0.013 0.000 1.175 43 A CA 1.901 53.929 52.037 -0.016 0.000 0.627 43 A CB -0.922 18.040 19.000 -0.063 0.000 0.815 43 A HN 1.052 nan 8.150 nan 0.000 0.443 44 A N 0.858 123.676 122.820 -0.004 0.000 1.877 44 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 44 A C 2.050 179.667 177.584 0.054 0.000 1.186 44 A CA 1.816 53.857 52.037 0.007 0.000 0.620 44 A CB -0.654 18.335 19.000 -0.017 0.000 0.822 44 A HN 0.786 nan 8.150 nan 0.000 0.443 45 E N 0.047 120.268 120.200 0.035 0.000 2.072 45 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 45 E C 2.008 178.637 176.600 0.048 0.000 0.985 45 E CA 1.185 57.608 56.400 0.038 0.000 0.801 45 E CB -0.492 29.221 29.700 0.022 0.000 0.750 45 E HN 0.426 nan 8.360 nan 0.000 0.452 46 A N 1.772 124.619 122.820 0.045 0.000 1.978 46 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 46 A C 2.232 179.852 177.584 0.060 0.000 1.170 46 A CA 1.700 53.762 52.037 0.042 0.000 0.636 46 A CB -1.081 17.934 19.000 0.025 0.000 0.810 46 A HN 0.539 nan 8.150 nan 0.000 0.448 47 H N -0.334 118.733 119.070 -0.004 0.000 2.389 47 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 47 H C 2.285 177.616 175.328 0.005 0.000 1.081 47 H CA 1.677 57.724 56.048 -0.001 0.000 1.345 47 H CB -0.306 29.446 29.762 -0.016 0.000 1.393 47 H HN 0.436 nan 8.280 nan 0.000 0.520 48 G N 0.304 109.167 108.800 0.104 0.000 2.402 48 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 48 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 48 G C 1.960 176.863 174.900 0.004 0.000 1.162 48 G CA 0.906 46.040 45.100 0.056 0.000 0.777 48 G HN 0.320 nan 8.290 nan 0.000 0.539 49 V N 1.397 121.318 119.914 0.011 0.000 2.252 49 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 49 V C 2.825 178.925 176.094 0.011 0.000 1.056 49 V CA 2.004 64.313 62.300 0.014 0.000 1.022 49 V CB -0.462 31.375 31.823 0.024 0.000 0.641 49 V HN 0.417 nan 8.190 nan 0.000 0.445 50 I N -0.403 120.157 120.570 -0.018 0.000 2.286 50 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 50 I C 2.693 178.755 176.117 -0.092 0.000 1.115 50 I CA 1.756 63.045 61.300 -0.019 0.000 1.392 50 I CB -0.502 37.455 38.000 -0.073 0.000 1.065 50 I HN 0.241 nan 8.210 nan 0.000 0.418 51 R N 1.467 121.869 120.500 -0.163 0.000 2.096 51 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 51 R C 0.681 176.952 176.300 -0.049 0.000 1.127 51 R CA 1.383 57.402 56.100 -0.135 0.000 0.968 51 R CB -0.114 30.116 30.300 -0.117 0.000 0.861 51 R HN 0.353 nan 8.270 nan 0.000 0.440 52 N N 1.091 119.780 118.700 -0.017 0.000 3.052 52 N HA 0.086 4.826 4.740 -0.001 0.000 0.302 52 N C -1.234 174.295 175.510 0.033 0.000 1.332 52 N CA 0.188 53.243 53.050 0.008 0.000 1.129 52 N CB 1.255 39.749 38.487 0.012 0.000 1.436 52 N HN 0.028 nan 8.380 nan 0.000 0.536 53 S N -0.624 115.106 115.700 0.051 0.000 2.540 53 S HA 0.397 4.866 4.470 -0.001 0.000 0.275 53 S C -0.315 174.375 174.600 0.149 0.000 1.123 53 S CA -0.492 57.783 58.200 0.125 0.000 0.907 53 S CB 2.370 65.719 63.200 0.248 0.000 1.081 53 S HN 0.039 nan 8.310 nan 0.000 0.476 54 T N 3.190 117.841 114.554 0.162 0.000 2.794 54 T HA 0.510 4.859 4.350 -0.001 0.000 0.280 54 T C -1.366 173.500 174.700 0.277 0.000 0.987 54 T CA -0.161 62.042 62.100 0.171 0.000 0.993 54 T CB 0.226 69.145 68.868 0.085 0.000 0.939 54 T HN 0.381 nan 8.240 nan 0.000 0.449 55 Y N 1.546 121.844 120.300 -0.003 0.000 2.342 55 Y HA 0.645 5.193 4.550 -0.003 0.000 0.334 55 Y C 0.816 176.715 175.900 -0.002 0.000 1.067 55 Y CA -0.776 57.323 58.100 -0.002 0.000 1.128 55 Y CB 1.503 39.963 38.460 0.000 0.000 1.200 55 Y HN 0.807 nan 8.280 nan 0.000 0.464 56 G N 2.046 110.883 108.800 0.062 0.000 3.209 56 G HA2 0.371 4.330 3.960 -0.001 0.000 0.236 56 G HA3 0.371 4.330 3.960 -0.001 0.000 0.236 56 G C 0.126 175.033 174.900 0.011 0.000 1.329 56 G CA -1.048 44.072 45.100 0.034 0.000 1.015 56 G HN 0.635 nan 8.290 nan 0.000 0.571 57 R N -0.668 119.832 120.500 0.000 0.000 2.307 57 R HA 0.273 4.612 4.340 -0.001 0.000 0.199 57 R C 2.056 178.333 176.300 -0.038 0.000 1.000 57 R CA 1.021 57.115 56.100 -0.010 0.000 1.023 57 R CB -0.201 30.098 30.300 -0.002 0.000 0.908 57 R HN 0.334 nan 8.270 nan 0.000 0.473 58 A N 2.215 125.001 122.820 -0.056 0.000 1.908 58 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 58 A C 1.899 179.414 177.584 -0.114 0.000 1.181 58 A CA 1.255 53.246 52.037 -0.076 0.000 0.627 58 A CB -0.237 18.716 19.000 -0.078 0.000 0.818 58 A HN 0.372 nan 8.150 nan 0.000 0.445 59 Q N -0.423 119.266 119.800 -0.187 0.000 2.435 59 Q HA 0.148 4.487 4.340 -0.001 0.000 0.207 59 Q C 1.769 177.690 176.000 -0.131 0.000 0.956 59 Q CA 1.101 56.736 55.803 -0.280 0.000 0.917 59 Q CB -0.742 27.544 28.738 -0.754 0.000 0.997 59 Q HN 0.641 nan 8.270 nan 0.000 0.497 60 A N 0.848 123.629 122.820 -0.064 0.000 2.208 60 A HA -0.017 4.302 4.320 -0.001 0.000 0.209 60 A C 1.622 179.185 177.584 -0.035 0.000 1.161 60 A CA 0.354 52.376 52.037 -0.025 0.000 0.782 60 A CB 0.037 19.035 19.000 -0.003 0.000 0.816 60 A HN 0.271 nan 8.150 nan 0.000 0.477 61 E N -0.862 119.311 120.200 -0.045 0.000 2.452 61 E HA 0.118 4.467 4.350 -0.001 0.000 0.197 61 E C 0.379 176.957 176.600 -0.037 0.000 1.022 61 E CA 0.160 56.538 56.400 -0.038 0.000 0.890 61 E CB 0.334 30.012 29.700 -0.036 0.000 0.918 61 E HN 0.380 nan 8.360 nan 0.000 0.496 62 K N 0.285 120.659 120.400 -0.044 0.000 2.422 62 K HA 0.345 4.664 4.320 -0.001 0.000 0.251 62 K C -1.248 175.338 176.600 -0.025 0.000 0.933 62 K CA -0.453 55.813 56.287 -0.034 0.000 0.798 62 K CB 2.117 34.593 32.500 -0.040 0.000 1.238 62 K HN -0.191 nan 8.250 nan 0.000 0.428 63 S N 3.790 119.486 115.700 -0.007 0.000 2.452 63 S HA 0.341 4.810 4.470 -0.001 0.000 0.284 63 S C -2.487 172.147 174.600 0.057 0.000 1.171 63 S CA -1.321 56.894 58.200 0.024 0.000 1.064 63 S CB 0.825 64.036 63.200 0.018 0.000 0.967 63 S HN 0.367 nan 8.310 nan 0.000 0.484 64 P HA 0.161 nan 4.420 nan 0.000 0.265 64 P C 0.113 177.450 177.300 0.062 0.000 1.222 64 P CA -0.012 63.130 63.100 0.069 0.000 0.767 64 P CB 0.419 32.178 31.700 0.097 0.000 0.801 65 E N 1.754 121.975 120.200 0.035 0.000 2.204 65 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 65 E C 1.729 178.339 176.600 0.017 0.000 0.989 65 E CA 0.793 57.209 56.400 0.027 0.000 0.824 65 E CB -0.022 29.688 29.700 0.017 0.000 0.756 65 E HN 0.580 nan 8.360 nan 0.000 0.477 66 Q N 0.494 120.303 119.800 0.013 0.000 2.119 66 Q HA -0.154 4.185 4.340 -0.001 0.000 0.201 66 Q C 2.098 178.090 176.000 -0.012 0.000 0.972 66 Q CA 0.956 56.762 55.803 0.005 0.000 0.847 66 Q CB 0.119 28.862 28.738 0.010 0.000 0.903 66 Q HN 0.325 nan 8.270 nan 0.000 0.433 67 L N 0.184 121.390 121.223 -0.028 0.000 2.044 67 L HA -0.171 4.169 4.340 -0.001 0.000 0.205 67 L C 2.469 179.256 176.870 -0.139 0.000 1.075 67 L CA 0.799 55.571 54.840 -0.114 0.000 0.747 67 L CB -0.761 41.181 42.059 -0.194 0.000 0.903 67 L HN 0.281 nan 8.230 nan 0.000 0.435 68 L N 0.298 121.483 121.223 -0.062 0.000 2.043 68 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 68 L C 2.740 179.608 176.870 -0.004 0.000 1.075 68 L CA 1.559 56.391 54.840 -0.013 0.000 0.752 68 L CB -1.432 40.656 42.059 0.048 0.000 0.891 68 L HN 0.342 nan 8.230 nan 0.000 0.432 69 G N -0.171 108.629 108.800 -0.000 0.000 2.421 69 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.216 69 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.216 69 G C 1.614 176.523 174.900 0.015 0.000 1.171 69 G CA 0.889 45.996 45.100 0.012 0.000 0.775 69 G HN 0.174 nan 8.290 nan 0.000 0.543 70 V N 0.955 120.869 119.914 -0.000 0.000 2.287 70 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 70 V C 2.953 179.067 176.094 0.033 0.000 1.053 70 V CA 1.707 64.011 62.300 0.006 0.000 1.027 70 V CB -0.478 31.332 31.823 -0.022 0.000 0.646 70 V HN 0.338 nan 8.190 nan 0.000 0.447 71 L N -0.654 120.572 121.223 0.004 0.000 2.017 71 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 71 L C 2.655 179.586 176.870 0.103 0.000 1.073 71 L CA 1.729 56.602 54.840 0.055 0.000 0.745 71 L CB -0.637 41.412 42.059 -0.018 0.000 0.894 71 L HN 0.333 nan 8.230 nan 0.000 0.432 72 Q N 0.458 120.295 119.800 0.063 0.000 2.077 72 Q HA -0.272 4.067 4.340 -0.001 0.000 0.206 72 Q C 2.275 178.315 176.000 0.067 0.000 0.989 72 Q CA 1.886 57.725 55.803 0.060 0.000 0.853 72 Q CB -0.190 28.574 28.738 0.043 0.000 0.907 72 Q HN 0.226 nan 8.270 nan 0.000 0.418 73 R N -1.544 119.001 120.500 0.075 0.000 2.092 73 R HA -0.157 4.182 4.340 -0.001 0.000 0.231 73 R C 2.073 178.438 176.300 0.108 0.000 1.119 73 R CA 1.237 57.382 56.100 0.075 0.000 0.970 73 R CB -0.375 29.965 30.300 0.067 0.000 0.864 73 R HN 0.381 nan 8.270 nan 0.000 0.440 74 Y N 1.490 121.788 120.300 -0.004 0.000 2.128 74 Y HA -0.294 4.255 4.550 -0.001 0.000 0.284 74 Y C 2.392 178.286 175.900 -0.010 0.000 1.154 74 Y CA 2.079 60.174 58.100 -0.009 0.000 1.149 74 Y CB -0.423 38.031 38.460 -0.009 0.000 0.976 74 Y HN 0.147 nan 8.280 nan 0.000 0.505 75 Q N -0.173 119.608 119.800 -0.032 0.000 2.096 75 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 75 Q C 1.636 177.584 176.000 -0.086 0.000 0.982 75 Q CA 2.017 57.751 55.803 -0.116 0.000 0.850 75 Q CB -0.153 28.569 28.738 -0.027 0.000 0.901 75 Q HN 0.482 nan 8.270 nan 0.000 0.422 76 D N 0.448 120.841 120.400 -0.012 0.000 2.144 76 D HA -0.160 4.480 4.640 -0.001 0.000 0.199 76 D C 1.943 178.240 176.300 -0.005 0.000 0.984 76 D CA 0.788 54.814 54.000 0.043 0.000 0.834 76 D CB -0.164 40.662 40.800 0.043 0.000 0.955 76 D HN 0.266 nan 8.370 nan 0.000 0.465 77 L N 0.556 121.736 121.223 -0.071 0.000 2.005 77 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 77 L C 2.315 179.091 176.870 -0.156 0.000 1.072 77 L CA 1.582 56.359 54.840 -0.106 0.000 0.744 77 L CB -0.528 41.468 42.059 -0.105 0.000 0.895 77 L HN 0.003 nan 8.230 nan 0.000 0.433 78 C N -0.184 118.939 119.300 -0.296 0.000 2.401 78 C HA -0.271 4.189 4.460 -0.001 0.000 0.276 78 C C 2.687 177.650 174.990 -0.046 0.000 1.233 78 C CA 1.363 60.225 59.018 -0.260 0.000 1.753 78 C CB -1.711 25.772 27.740 -0.428 0.000 2.029 78 C HN 0.737 nan 8.230 nan 0.000 0.478 79 H N 1.097 120.085 119.070 -0.136 0.000 2.319 79 H HA -0.165 4.391 4.556 -0.001 0.000 0.297 79 H C 1.979 177.331 175.328 0.040 0.000 1.097 79 H CA 1.899 57.911 56.048 -0.059 0.000 1.285 79 H CB -0.105 29.621 29.762 -0.060 0.000 1.368 79 H HN 0.458 nan 8.280 nan 0.000 0.495 80 N N 0.446 119.098 118.700 -0.080 0.000 2.084 80 N HA -0.133 4.606 4.740 -0.001 0.000 0.190 80 N C 2.223 177.786 175.510 0.088 0.000 1.030 80 N CA 1.247 54.245 53.050 -0.087 0.000 0.849 80 N CB -0.621 37.826 38.487 -0.067 0.000 1.012 80 N HN 0.195 nan 8.380 nan 0.000 0.423 81 V N 1.024 120.988 119.914 0.083 0.000 2.287 81 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 81 V C 2.081 178.323 176.094 0.247 0.000 1.053 81 V CA 1.582 63.959 62.300 0.128 0.000 1.027 81 V CB -0.811 30.919 31.823 -0.154 0.000 0.646 81 V HN 0.273 nan 8.190 nan 0.000 0.447 82 Y N 0.365 120.708 120.300 0.072 0.000 2.097 82 Y HA -0.337 4.212 4.550 -0.001 0.000 0.282 82 Y C 2.626 178.604 175.900 0.130 0.000 1.152 82 Y CA 2.288 60.446 58.100 0.098 0.000 1.136 82 Y CB -0.521 37.986 38.460 0.078 0.000 0.975 82 Y HN 0.257 nan 8.280 nan 0.000 0.498 83 C N 0.337 119.849 119.300 0.353 0.000 2.432 83 C HA -0.167 4.293 4.460 -0.001 0.000 0.280 83 C C 2.523 177.581 174.990 0.112 0.000 1.353 83 C CA 1.262 60.418 59.018 0.230 0.000 1.766 83 C CB -1.148 26.698 27.740 0.176 0.000 1.924 83 C HN 0.644 nan 8.230 nan 0.000 0.509 84 Q N 0.675 120.561 119.800 0.143 0.000 2.137 84 Q HA -0.012 4.327 4.340 -0.001 0.000 0.198 84 Q C 2.546 178.554 176.000 0.013 0.000 0.960 84 Q CA 1.398 57.242 55.803 0.069 0.000 0.847 84 Q CB -0.299 28.546 28.738 0.178 0.000 0.915 84 Q HN 0.704 nan 8.270 nan 0.000 0.448 85 A N 1.421 124.377 122.820 0.228 0.000 1.908 85 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 85 A C 1.915 179.476 177.584 -0.038 0.000 1.181 85 A CA 1.383 53.511 52.037 0.150 0.000 0.627 85 A CB -0.347 18.758 19.000 0.176 0.000 0.818 85 A HN 0.191 nan 8.150 nan 0.000 0.445 86 E N -0.334 119.806 120.200 -0.100 0.000 2.153 86 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 86 E C 2.119 178.683 176.600 -0.059 0.000 0.988 86 E CA 1.584 57.922 56.400 -0.104 0.000 0.811 86 E CB -0.789 28.863 29.700 -0.079 0.000 0.746 86 E HN 0.629 nan 8.360 nan 0.000 0.466 87 T N 1.662 116.201 114.554 -0.025 0.000 2.643 87 T HA -0.116 4.233 4.350 -0.001 0.000 0.264 87 T C 2.138 176.827 174.700 -0.019 0.000 1.045 87 T CA 1.226 63.337 62.100 0.018 0.000 1.155 87 T CB -0.288 68.581 68.868 0.002 0.000 0.863 87 T HN 0.132 nan 8.240 nan 0.000 0.420 88 I N 0.745 121.263 120.570 -0.087 0.000 2.208 88 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 88 I C 2.808 178.923 176.117 -0.004 0.000 1.097 88 I CA 1.445 62.708 61.300 -0.061 0.000 1.363 88 I CB -0.431 37.492 38.000 -0.129 0.000 1.051 88 I HN 0.154 nan 8.210 nan 0.000 0.413 89 R N 0.145 120.629 120.500 -0.027 0.000 2.081 89 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 89 R C 2.365 178.632 176.300 -0.054 0.000 1.131 89 R CA 1.921 58.004 56.100 -0.027 0.000 0.960 89 R CB -0.761 29.514 30.300 -0.043 0.000 0.856 89 R HN 0.368 nan 8.270 nan 0.000 0.436 90 T N 1.056 115.547 114.554 -0.106 0.000 2.684 90 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 90 T C 2.052 176.687 174.700 -0.107 0.000 1.036 90 T CA 1.490 63.471 62.100 -0.198 0.000 1.148 90 T CB -0.245 68.333 68.868 -0.482 0.000 0.863 90 T HN -0.004 nan 8.240 nan 0.000 0.436 91 V N 1.309 121.216 119.914 -0.011 0.000 2.332 91 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 91 V C 2.360 178.486 176.094 0.052 0.000 1.055 91 V CA 1.576 63.918 62.300 0.071 0.000 1.038 91 V CB -0.628 31.273 31.823 0.130 0.000 0.651 91 V HN 0.490 nan 8.190 nan 0.000 0.450 92 I N 0.389 120.983 120.570 0.040 0.000 2.202 92 I HA -0.168 4.001 4.170 -0.001 0.000 0.242 92 I C 2.623 178.726 176.117 -0.023 0.000 1.091 92 I CA 1.501 62.810 61.300 0.016 0.000 1.368 92 I CB -0.636 37.373 38.000 0.015 0.000 1.058 92 I HN 0.260 nan 8.210 nan 0.000 0.410 93 A N 1.312 124.112 122.820 -0.034 0.000 2.015 93 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 93 A C 2.203 179.768 177.584 -0.032 0.000 1.163 93 A CA 1.244 53.256 52.037 -0.041 0.000 0.646 93 A CB -0.864 18.113 19.000 -0.038 0.000 0.806 93 A HN 0.636 nan 8.150 nan 0.000 0.448 94 I N -4.639 115.912 120.570 -0.031 0.000 3.564 94 I HA 0.155 4.325 4.170 -0.001 0.000 0.294 94 I C 1.304 177.421 176.117 -0.000 0.000 1.289 94 I CA 0.498 61.788 61.300 -0.017 0.000 1.325 94 I CB -0.027 37.962 38.000 -0.019 0.000 1.039 94 I HN 0.084 nan 8.210 nan 0.000 0.474 95 R N 0.709 121.205 120.500 -0.006 0.000 2.508 95 R HA 0.460 4.799 4.340 -0.001 0.000 0.300 95 R C 0.131 176.417 176.300 -0.024 0.000 0.970 95 R CA -0.359 55.738 56.100 -0.005 0.000 1.102 95 R CB 0.714 31.017 30.300 0.006 0.000 1.246 95 R HN 0.292 nan 8.270 nan 0.000 0.539 96 I N 4.347 124.896 120.570 -0.035 0.000 2.517 96 I HA 0.056 4.225 4.170 -0.001 0.000 0.285 96 I C -1.570 174.544 176.117 -0.005 0.000 1.106 96 I CA -1.365 59.909 61.300 -0.043 0.000 1.402 96 I CB 0.476 38.447 38.000 -0.049 0.000 1.399 96 I HN -0.086 nan 8.210 nan 0.000 0.535 97 P HA 0.150 nan 4.420 nan 0.000 0.297 97 P C -0.532 176.785 177.300 0.029 0.000 1.307 97 P CA -0.721 62.382 63.100 0.006 0.000 0.773 97 P CB 0.502 32.197 31.700 -0.009 0.000 1.265 98 E N 0.150 120.367 120.200 0.028 0.000 2.608 98 E HA -0.147 4.202 4.350 -0.001 0.000 0.259 98 E C 0.134 176.773 176.600 0.065 0.000 0.951 98 E CA 0.174 56.605 56.400 0.050 0.000 0.945 98 E CB 0.025 29.745 29.700 0.032 0.000 0.916 98 E HN 0.361 nan 8.360 nan 0.000 0.477 99 H N 5.251 124.332 119.070 0.018 0.000 3.026 99 H HA 0.105 4.660 4.556 -0.001 0.000 0.289 99 H C -0.651 174.686 175.328 0.015 0.000 1.022 99 H CA 0.773 56.834 56.048 0.022 0.000 1.477 99 H CB 0.244 30.020 29.762 0.022 0.000 1.510 99 H HN 0.409 nan 8.280 nan 0.000 0.535 100 K N 3.133 123.365 120.400 -0.279 0.000 2.433 100 K HA 0.178 4.497 4.320 -0.001 0.000 0.252 100 K C 0.170 176.635 176.600 -0.224 0.000 1.015 100 K CA -0.922 55.278 56.287 -0.144 0.000 0.860 100 K CB 1.462 33.917 32.500 -0.075 0.000 1.359 100 K HN 0.474 nan 8.250 nan 0.000 0.452 101 E N 1.880 122.027 120.200 -0.088 0.000 2.394 101 E HA 0.029 4.379 4.350 -0.001 0.000 0.191 101 E C -0.629 175.940 176.600 -0.052 0.000 1.044 101 E CA 0.199 56.559 56.400 -0.065 0.000 0.939 101 E CB 0.049 29.742 29.700 -0.012 0.000 1.089 101 E HN 0.599 nan 8.360 nan 0.000 0.456 102 E N -0.656 119.507 120.200 -0.061 0.000 2.407 102 E HA 0.286 4.635 4.350 -0.001 0.000 0.279 102 E C -0.997 175.575 176.600 -0.046 0.000 1.012 102 E CA -0.706 55.669 56.400 -0.042 0.000 0.800 102 E CB 1.008 30.691 29.700 -0.028 0.000 1.276 102 E HN -0.188 nan 8.360 nan 0.000 0.452 103 D N 0.627 121.005 120.400 -0.036 0.000 2.716 103 D HA -0.135 4.505 4.640 -0.001 0.000 0.239 103 D C -0.726 175.551 176.300 -0.039 0.000 1.125 103 D CA 0.782 54.761 54.000 -0.035 0.000 0.681 103 D CB -1.301 39.479 40.800 -0.033 0.000 1.070 103 D HN 0.545 nan 8.370 nan 0.000 0.432 104 N N -0.275 118.403 118.700 -0.037 0.000 2.197 104 N HA 0.211 4.950 4.740 -0.001 0.000 0.228 104 N C 1.746 177.246 175.510 -0.017 0.000 1.212 104 N CA -0.195 52.837 53.050 -0.031 0.000 0.883 104 N CB 0.189 38.652 38.487 -0.040 0.000 1.107 104 N HN 0.352 nan 8.380 nan 0.000 0.519 105 L N -0.507 120.702 121.223 -0.024 0.000 2.046 105 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 105 L C 2.348 179.201 176.870 -0.028 0.000 1.077 105 L CA 1.685 56.511 54.840 -0.023 0.000 0.747 105 L CB -0.565 41.476 42.059 -0.030 0.000 0.896 105 L HN 0.167 nan 8.230 nan 0.000 0.432 106 G N -0.474 108.301 108.800 -0.040 0.000 2.403 106 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.216 106 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.216 106 G C 1.611 176.483 174.900 -0.048 0.000 1.154 106 G CA 0.638 45.705 45.100 -0.054 0.000 0.784 106 G HN 0.153 nan 8.290 nan 0.000 0.538 107 V N 1.787 121.682 119.914 -0.031 0.000 2.324 107 V HA -0.231 3.888 4.120 -0.001 0.000 0.250 107 V C 3.336 179.464 176.094 0.058 0.000 1.060 107 V CA 2.165 64.458 62.300 -0.012 0.000 1.042 107 V CB -0.936 30.904 31.823 0.028 0.000 0.650 107 V HN 0.465 nan 8.190 nan 0.000 0.450 108 A N -0.310 122.550 122.820 0.067 0.000 1.933 108 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 108 A C 2.380 179.996 177.584 0.054 0.000 1.175 108 A CA 1.980 54.070 52.037 0.089 0.000 0.628 108 A CB -0.641 18.386 19.000 0.044 0.000 0.814 108 A HN 0.364 nan 8.150 nan 0.000 0.444 109 V N -0.028 119.889 119.914 0.004 0.000 2.287 109 V HA -0.365 3.754 4.120 -0.001 0.000 0.248 109 V C 2.634 178.715 176.094 -0.021 0.000 1.053 109 V CA 2.352 64.642 62.300 -0.015 0.000 1.027 109 V CB -1.090 30.703 31.823 -0.050 0.000 0.646 109 V HN 0.646 nan 8.190 nan 0.000 0.447 110 Q N -0.963 118.796 119.800 -0.068 0.000 2.061 110 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 110 Q C 2.358 178.280 176.000 -0.129 0.000 0.984 110 Q CA 1.875 57.600 55.803 -0.130 0.000 0.846 110 Q CB -0.296 28.305 28.738 -0.229 0.000 0.902 110 Q HN 0.713 nan 8.270 nan 0.000 0.421 111 H N -0.367 118.711 119.070 0.013 0.000 2.387 111 H HA -0.026 4.529 4.556 -0.001 0.000 0.299 111 H C 2.019 177.361 175.328 0.023 0.000 1.090 111 H CA 1.373 57.432 56.048 0.019 0.000 1.332 111 H CB -0.114 29.658 29.762 0.015 0.000 1.386 111 H HN 0.326 nan 8.280 nan 0.000 0.516 112 A N 0.581 123.475 122.820 0.123 0.000 1.930 112 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 112 A C 2.776 180.404 177.584 0.073 0.000 1.175 112 A CA 1.311 53.398 52.037 0.084 0.000 0.627 112 A CB -0.572 18.464 19.000 0.059 0.000 0.815 112 A HN 0.207 nan 8.150 nan 0.000 0.443 113 V N -0.161 119.791 119.914 0.063 0.000 2.407 113 V HA -0.159 3.960 4.120 -0.001 0.000 0.245 113 V C 2.485 178.629 176.094 0.083 0.000 1.041 113 V CA 1.438 63.785 62.300 0.078 0.000 1.040 113 V CB -0.708 31.164 31.823 0.081 0.000 0.671 113 V HN 0.546 nan 8.190 nan 0.000 0.455 114 L N 0.239 121.501 121.223 0.065 0.000 2.043 114 L HA -0.284 4.056 4.340 -0.001 0.000 0.212 114 L C 2.610 179.526 176.870 0.077 0.000 1.075 114 L CA 2.235 57.115 54.840 0.065 0.000 0.752 114 L CB -0.566 41.529 42.059 0.059 0.000 0.891 114 L HN 0.341 nan 8.230 nan 0.000 0.432 115 K N 0.545 120.997 120.400 0.087 0.000 2.057 115 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 115 K C 2.161 178.802 176.600 0.068 0.000 1.049 115 K CA 1.513 57.846 56.287 0.076 0.000 0.931 115 K CB -0.140 32.405 32.500 0.075 0.000 0.714 115 K HN 0.259 nan 8.250 nan 0.000 0.440 116 I N 0.872 121.485 120.570 0.073 0.000 2.286 116 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 116 I C 1.873 178.036 176.117 0.078 0.000 1.115 116 I CA 1.162 62.505 61.300 0.072 0.000 1.392 116 I CB 0.047 38.094 38.000 0.078 0.000 1.065 116 I HN 0.224 nan 8.210 nan 0.000 0.418 117 I N 0.821 121.445 120.570 0.091 0.000 2.226 117 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 117 I C 2.006 178.156 176.117 0.055 0.000 1.100 117 I CA 1.289 62.644 61.300 0.093 0.000 1.374 117 I CB -0.662 37.396 38.000 0.097 0.000 1.057 117 I HN 0.252 nan 8.210 nan 0.000 0.413 118 D N 0.696 121.125 120.400 0.049 0.000 2.104 118 D HA -0.251 4.388 4.640 -0.001 0.000 0.194 118 D C 1.975 178.307 176.300 0.053 0.000 0.994 118 D CA 1.325 55.351 54.000 0.043 0.000 0.830 118 D CB -0.393 40.437 40.800 0.050 0.000 0.959 118 D HN 0.446 nan 8.370 nan 0.000 0.452 119 E N 0.241 120.474 120.200 0.056 0.000 2.085 119 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 119 E C 2.179 178.813 176.600 0.057 0.000 0.994 119 E CA 0.509 56.944 56.400 0.058 0.000 0.801 119 E CB -0.112 29.621 29.700 0.054 0.000 0.743 119 E HN 0.075 nan 8.360 nan 0.000 0.453 120 L N 1.683 122.931 121.223 0.042 0.000 1.990 120 L HA -0.240 4.099 4.340 -0.001 0.000 0.213 120 L C 1.964 178.857 176.870 0.040 0.000 1.072 120 L CA 2.096 56.948 54.840 0.020 0.000 0.755 120 L CB -0.536 41.523 42.059 -0.000 0.000 0.889 120 L HN 0.157 nan 8.230 nan 0.000 0.432 121 E N -0.856 119.372 120.200 0.047 0.000 2.072 121 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 121 E C 2.096 178.788 176.600 0.153 0.000 0.982 121 E CA 1.314 57.765 56.400 0.086 0.000 0.803 121 E CB 0.012 29.694 29.700 -0.030 0.000 0.755 121 E HN 0.464 nan 8.360 nan 0.000 0.453 122 I N 0.916 121.554 120.570 0.114 0.000 2.385 122 I HA -0.105 4.064 4.170 -0.001 0.000 0.244 122 I C 2.015 178.192 176.117 0.100 0.000 1.089 122 I CA 1.150 62.522 61.300 0.119 0.000 1.410 122 I CB -0.730 37.328 38.000 0.097 0.000 1.117 122 I HN -0.006 nan 8.210 nan 0.000 0.429 123 K N 0.451 120.903 120.400 0.087 0.000 2.067 123 K HA 0.017 4.337 4.320 -0.001 0.000 0.203 123 K C 2.054 178.711 176.600 0.095 0.000 1.048 123 K CA 1.415 57.752 56.287 0.084 0.000 0.954 123 K CB -0.264 32.287 32.500 0.085 0.000 0.737 123 K HN 0.193 nan 8.250 nan 0.000 0.444 124 T N 2.067 116.685 114.554 0.107 0.000 2.770 124 T HA 0.005 4.354 4.350 -0.001 0.000 0.263 124 T C 1.821 176.578 174.700 0.095 0.000 1.039 124 T CA 0.914 63.095 62.100 0.136 0.000 1.142 124 T CB -0.068 68.859 68.868 0.099 0.000 0.868 124 T HN 0.058 nan 8.240 nan 0.000 0.435 125 L N 0.615 121.876 121.223 0.063 0.000 2.509 125 L HA 0.269 4.608 4.340 -0.001 0.000 0.222 125 L C 1.653 178.526 176.870 0.005 0.000 1.123 125 L CA 0.062 54.914 54.840 0.020 0.000 0.856 125 L CB -0.765 41.319 42.059 0.042 0.000 0.985 125 L HN 0.447 nan 8.230 nan 0.000 0.456 126 G N 1.194 110.026 108.800 0.054 0.000 2.386 126 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.295 126 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.295 126 G C 0.920 175.857 174.900 0.062 0.000 0.979 126 G CA 0.665 45.806 45.100 0.067 0.000 1.193 126 G HN 0.534 nan 8.290 nan 0.000 0.508 127 S N -0.885 114.873 115.700 0.097 0.000 2.503 127 S HA 0.387 4.856 4.470 -0.001 0.000 0.217 127 S C 1.526 176.271 174.600 0.241 0.000 0.999 127 S CA 0.691 58.949 58.200 0.097 0.000 0.914 127 S CB 0.597 63.847 63.200 0.084 0.000 0.782 127 S HN 1.548 nan 8.310 nan 0.000 0.520 128 G N 1.820 110.739 108.800 0.198 0.000 2.432 128 G HA2 0.363 4.323 3.960 -0.001 0.000 0.257 128 G HA3 0.363 4.323 3.960 -0.001 0.000 0.257 128 G C 0.556 175.540 174.900 0.139 0.000 1.238 128 G CA -0.449 44.743 45.100 0.154 0.000 0.838 128 G HN 0.518 nan 8.290 nan 0.000 0.547 129 E N 0.850 121.088 120.200 0.064 0.000 2.160 129 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 129 E C 0.813 177.425 176.600 0.020 0.000 0.991 129 E CA 0.811 57.209 56.400 -0.003 0.000 0.810 129 E CB 0.217 29.890 29.700 -0.043 0.000 0.742 129 E HN 0.374 nan 8.360 nan 0.000 0.466 130 K N 1.395 121.819 120.400 0.039 0.000 2.535 130 K HA 0.197 4.516 4.320 -0.001 0.000 0.250 130 K C -1.138 175.491 176.600 0.049 0.000 0.948 130 K CA -0.466 55.844 56.287 0.038 0.000 0.796 130 K CB 1.879 34.393 32.500 0.024 0.000 1.216 130 K HN 0.088 nan 8.250 nan 0.000 0.432 131 S N 1.469 117.199 115.700 0.051 0.000 2.603 131 S HA 0.389 4.858 4.470 -0.001 0.000 0.268 131 S C 0.759 175.382 174.600 0.039 0.000 1.317 131 S CA -0.790 57.440 58.200 0.050 0.000 1.012 131 S CB 1.263 64.493 63.200 0.050 0.000 0.926 131 S HN 0.690 nan 8.310 nan 0.000 0.539 132 G N 0.542 109.365 108.800 0.039 0.000 2.683 132 G HA2 0.310 4.269 3.960 -0.001 0.000 0.260 132 G HA3 0.310 4.269 3.960 -0.001 0.000 0.260 132 G C 1.038 175.953 174.900 0.026 0.000 1.238 132 G CA -0.207 44.912 45.100 0.032 0.000 0.934 132 G HN 1.031 nan 8.290 nan 0.000 0.534 133 S N -1.146 114.567 115.700 0.022 0.000 2.447 133 S HA -0.040 4.429 4.470 -0.001 0.000 0.233 133 S C 2.322 176.932 174.600 0.017 0.000 1.006 133 S CA 1.146 59.357 58.200 0.018 0.000 0.957 133 S CB -0.340 62.869 63.200 0.015 0.000 0.773 133 S HN 0.910 nan 8.310 nan 0.000 0.507 134 G N 1.276 110.088 108.800 0.020 0.000 2.498 134 G HA2 0.365 4.324 3.960 -0.001 0.000 0.219 134 G HA3 0.365 4.324 3.960 -0.001 0.000 0.219 134 G C 0.949 175.859 174.900 0.018 0.000 1.119 134 G CA 0.367 45.479 45.100 0.019 0.000 0.766 134 G HN 1.247 nan 8.290 nan 0.000 0.552 135 G N -1.133 107.679 108.800 0.020 0.000 2.466 135 G HA2 0.389 4.349 3.960 -0.001 0.000 0.218 135 G HA3 0.389 4.349 3.960 -0.001 0.000 0.218 135 G C -0.134 174.778 174.900 0.021 0.000 1.237 135 G CA 0.086 45.196 45.100 0.017 0.000 0.954 135 G HN 1.520 nan 8.290 nan 0.000 0.580 136 A N 0.632 123.459 122.820 0.012 0.000 2.815 136 A HA 0.779 5.098 4.320 -0.001 0.000 0.318 136 A C -0.848 176.727 177.584 -0.016 0.000 1.186 136 A CA 0.162 52.206 52.037 0.012 0.000 0.754 136 A CB 1.245 20.259 19.000 0.023 0.000 1.151 136 A HN 0.792 nan 8.150 nan 0.000 0.452 137 P HA 0.012 nan 4.420 nan 0.000 0.236 137 P C 0.700 177.902 177.300 -0.163 0.000 1.177 137 P CA 0.703 63.762 63.100 -0.068 0.000 0.773 137 P CB 0.108 31.789 31.700 -0.032 0.000 0.878 138 T N 1.463 115.940 114.554 -0.128 0.000 2.919 138 T HA 0.185 4.535 4.350 -0.001 0.000 0.302 138 T C -1.485 173.131 174.700 -0.139 0.000 1.031 138 T CA -1.332 60.662 62.100 -0.177 0.000 1.127 138 T CB 0.794 69.646 68.868 -0.027 0.000 0.952 138 T HN -0.101 nan 8.240 nan 0.000 0.540 139 P HA 0.148 nan 4.420 nan 0.000 0.216 139 P C -0.057 177.174 177.300 -0.114 0.000 1.153 139 P CA 0.601 63.615 63.100 -0.144 0.000 0.848 139 P CB 0.214 31.821 31.700 -0.155 0.000 0.787 140 I N -2.684 117.855 120.570 -0.053 0.000 2.913 140 I HA 0.601 4.771 4.170 -0.001 0.000 0.302 140 I C -0.053 176.133 176.117 0.115 0.000 1.246 140 I CA -1.067 60.241 61.300 0.014 0.000 1.010 140 I CB 1.878 39.872 38.000 -0.011 0.000 1.259 140 I HN -0.129 nan 8.210 nan 0.000 0.434 141 G N 3.950 112.824 108.800 0.124 0.000 2.642 141 G HA2 0.374 4.333 3.960 -0.001 0.000 0.291 141 G HA3 0.374 4.333 3.960 -0.001 0.000 0.291 141 G C 0.384 175.292 174.900 0.013 0.000 1.345 141 G CA -0.208 44.941 45.100 0.083 0.000 1.043 141 G HN 0.725 nan 8.290 nan 0.000 0.528 142 M N -0.989 118.468 119.600 -0.239 0.000 2.279 142 M HA 0.051 4.530 4.480 -0.001 0.000 0.264 142 M C 0.525 176.471 176.300 -0.590 0.000 1.062 142 M CA 1.479 56.450 55.300 -0.549 0.000 1.099 142 M CB -0.238 31.825 32.600 -0.895 0.000 1.394 142 M HN 0.441 nan 8.290 nan 0.000 0.426 143 Y N -0.500 119.832 120.300 0.054 0.000 2.839 143 Y HA 0.569 5.118 4.550 -0.002 0.000 0.361 143 Y C 1.515 177.488 175.900 0.121 0.000 1.008 143 Y CA -0.286 57.850 58.100 0.059 0.000 1.534 143 Y CB -0.967 37.512 38.460 0.031 0.000 1.395 143 Y HN 0.231 nan 8.280 nan 0.000 0.534 144 A N 0.216 123.168 122.820 0.221 0.000 1.898 144 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 144 A C 2.063 179.806 177.584 0.265 0.000 1.181 144 A CA 1.250 53.471 52.037 0.306 0.000 0.620 144 A CB -0.418 18.773 19.000 0.319 0.000 0.819 144 A HN 0.500 nan 8.150 nan 0.000 0.442 145 L N 0.129 121.463 121.223 0.185 0.000 1.970 145 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 145 L C 2.483 179.430 176.870 0.128 0.000 1.071 145 L CA 2.579 57.505 54.840 0.144 0.000 0.751 145 L CB -1.094 41.033 42.059 0.113 0.000 0.889 145 L HN 0.517 nan 8.230 nan 0.000 0.432 146 R N -0.069 120.507 120.500 0.126 0.000 2.096 146 R HA -0.241 4.098 4.340 -0.001 0.000 0.240 146 R C 2.276 178.617 176.300 0.068 0.000 1.139 146 R CA 2.174 58.325 56.100 0.085 0.000 0.952 146 R CB -0.552 29.806 30.300 0.097 0.000 0.854 146 R HN 0.555 nan 8.270 nan 0.000 0.436 147 E N -1.319 118.966 120.200 0.141 0.000 2.058 147 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 147 E C 1.781 178.389 176.600 0.014 0.000 0.997 147 E CA 1.590 58.101 56.400 0.184 0.000 0.801 147 E CB -0.353 29.575 29.700 0.380 0.000 0.746 147 E HN 0.512 nan 8.360 nan 0.000 0.450 148 Y N 0.922 120.960 120.300 -0.437 0.000 2.145 148 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 148 Y C 1.836 177.453 175.900 -0.470 0.000 1.145 148 Y CA 1.615 59.069 58.100 -1.076 0.000 1.148 148 Y CB -0.319 37.517 38.460 -1.039 0.000 0.981 148 Y HN 0.026 nan 8.280 nan 0.000 0.507 149 L N -0.708 120.300 121.223 -0.360 0.000 2.017 149 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 149 L C 2.506 179.222 176.870 -0.257 0.000 1.073 149 L CA 1.647 56.288 54.840 -0.333 0.000 0.745 149 L CB -0.783 41.207 42.059 -0.116 0.000 0.894 149 L HN 0.162 nan 8.230 nan 0.000 0.432 150 S N 0.148 115.757 115.700 -0.152 0.000 2.368 150 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 150 S C 2.186 176.723 174.600 -0.105 0.000 1.030 150 S CA 1.217 59.361 58.200 -0.093 0.000 0.999 150 S CB -0.420 62.761 63.200 -0.030 0.000 0.844 150 S HN 0.499 nan 8.310 nan 0.000 0.459 151 A N 1.775 124.518 122.820 -0.128 0.000 1.873 151 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 151 A C 2.164 179.667 177.584 -0.135 0.000 1.186 151 A CA 1.337 53.331 52.037 -0.072 0.000 0.616 151 A CB -0.503 18.525 19.000 0.047 0.000 0.823 151 A HN 0.386 nan 8.150 nan 0.000 0.442 152 R N -0.623 119.694 120.500 -0.306 0.000 2.075 152 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 152 R C 2.578 178.769 176.300 -0.183 0.000 1.126 152 R CA 1.456 57.383 56.100 -0.288 0.000 0.963 152 R CB -0.318 29.647 30.300 -0.557 0.000 0.858 152 R HN 0.534 nan 8.270 nan 0.000 0.435 153 S N -0.423 115.161 115.700 -0.194 0.000 2.374 153 S HA -0.169 4.300 4.470 -0.001 0.000 0.227 153 S C 1.699 176.254 174.600 -0.076 0.000 1.037 153 S CA 2.125 60.252 58.200 -0.121 0.000 1.024 153 S CB -0.322 62.810 63.200 -0.113 0.000 0.861 153 S HN 0.457 nan 8.310 nan 0.000 0.456 154 T N 1.446 115.960 114.554 -0.066 0.000 2.684 154 T HA -0.078 4.271 4.350 -0.001 0.000 0.267 154 T C 1.821 176.503 174.700 -0.029 0.000 1.036 154 T CA 1.655 63.732 62.100 -0.038 0.000 1.148 154 T CB -0.586 68.267 68.868 -0.026 0.000 0.863 154 T HN 0.287 nan 8.240 nan 0.000 0.436 155 V N 1.158 121.053 119.914 -0.032 0.000 2.427 155 V HA -0.131 3.989 4.120 -0.001 0.000 0.248 155 V C 2.452 178.537 176.094 -0.014 0.000 1.051 155 V CA 1.529 63.820 62.300 -0.015 0.000 1.048 155 V CB -0.575 31.245 31.823 -0.006 0.000 0.666 155 V HN 0.519 nan 8.190 nan 0.000 0.456 156 E N -0.055 120.127 120.200 -0.030 0.000 2.023 156 E HA -0.269 4.081 4.350 -0.001 0.000 0.196 156 E C 2.058 178.646 176.600 -0.021 0.000 1.003 156 E CA 1.689 58.072 56.400 -0.027 0.000 0.809 156 E CB -0.229 29.444 29.700 -0.045 0.000 0.755 156 E HN 0.528 nan 8.360 nan 0.000 0.449 157 D N 0.305 120.691 120.400 -0.025 0.000 2.190 157 D HA -0.159 4.480 4.640 -0.001 0.000 0.200 157 D C 1.733 178.026 176.300 -0.012 0.000 0.992 157 D CA 1.106 55.095 54.000 -0.019 0.000 0.854 157 D CB -0.023 40.765 40.800 -0.020 0.000 0.936 157 D HN 0.146 nan 8.370 nan 0.000 0.462 158 K N 0.010 120.404 120.400 -0.010 0.000 2.062 158 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 158 K C 2.332 178.931 176.600 -0.002 0.000 1.051 158 K CA 0.444 56.728 56.287 -0.005 0.000 0.941 158 K CB -0.003 32.496 32.500 -0.002 0.000 0.719 158 K HN 0.156 nan 8.250 nan 0.000 0.440 159 L N 0.748 121.971 121.223 -0.000 0.000 2.156 159 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 159 L C 2.151 179.020 176.870 -0.000 0.000 1.095 159 L CA 0.803 55.646 54.840 0.004 0.000 0.770 159 L CB -0.136 41.929 42.059 0.011 0.000 0.914 159 L HN 0.155 nan 8.230 nan 0.000 0.439 160 L N -1.129 120.090 121.223 -0.005 0.000 2.162 160 L HA 0.212 4.551 4.340 -0.001 0.000 0.205 160 L C 1.139 178.005 176.870 -0.007 0.000 1.086 160 L CA 0.526 55.361 54.840 -0.007 0.000 0.778 160 L CB -0.495 41.556 42.059 -0.012 0.000 0.928 160 L HN 0.380 nan 8.230 nan 0.000 0.446 173 G N 0.327 109.126 108.800 -0.002 0.000 2.634 173 G HA2 0.443 4.402 3.960 -0.001 0.000 0.255 173 G HA3 0.443 4.402 3.960 -0.001 0.000 0.255 173 G C 0.473 175.374 174.900 0.001 0.000 1.205 173 G CA 0.560 45.659 45.100 -0.001 0.000 0.884 173 G HN 0.776 nan 8.290 nan 0.000 0.549 174 S N -1.021 114.680 115.700 0.003 0.000 2.565 174 S HA 0.112 4.581 4.470 -0.001 0.000 0.276 174 S C 1.175 175.778 174.600 0.006 0.000 1.326 174 S CA -0.304 57.898 58.200 0.004 0.000 1.045 174 S CB 0.969 64.171 63.200 0.004 0.000 0.918 174 S HN 0.571 nan 8.310 nan 0.000 0.505 175 Q N 2.157 121.960 119.800 0.005 0.000 2.425 175 Q HA 0.116 4.455 4.340 -0.001 0.000 0.204 175 Q C 0.463 176.467 176.000 0.007 0.000 0.933 175 Q CA 0.004 55.810 55.803 0.006 0.000 0.939 175 Q CB 0.209 28.950 28.738 0.004 0.000 1.044 175 Q HN 0.614 nan 8.270 nan 0.000 0.513 176 S N 2.205 117.909 115.700 0.007 0.000 2.515 176 S HA 0.049 4.518 4.470 -0.001 0.000 0.285 176 S C -1.380 173.226 174.600 0.010 0.000 1.265 176 S CA -1.363 56.841 58.200 0.007 0.000 1.079 176 S CB 0.685 63.889 63.200 0.006 0.000 0.877 176 S HN 0.093 nan 8.310 nan 0.000 0.493 177 P HA -0.028 nan 4.420 nan 0.000 0.217 177 P C 1.306 178.610 177.300 0.008 0.000 1.151 177 P CA 0.910 64.016 63.100 0.010 0.000 0.828 177 P CB -0.076 31.628 31.700 0.008 0.000 0.788 178 S N 0.041 115.744 115.700 0.004 0.000 2.402 178 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 178 S C 1.878 176.479 174.600 0.002 0.000 1.021 178 S CA 0.639 58.839 58.200 0.000 0.000 0.974 178 S CB -1.048 62.151 63.200 -0.001 0.000 0.800 178 S HN 0.061 nan 8.310 nan 0.000 0.484 179 L N 1.353 122.581 121.223 0.007 0.000 2.131 179 L HA 0.009 4.348 4.340 -0.001 0.000 0.210 179 L C 1.972 178.854 176.870 0.019 0.000 1.092 179 L CA 1.237 56.084 54.840 0.012 0.000 0.759 179 L CB -0.457 41.609 42.059 0.012 0.000 0.903 179 L HN 0.239 nan 8.230 nan 0.000 0.435 180 L N -0.849 120.389 121.223 0.025 0.000 2.027 180 L HA -0.146 4.194 4.340 -0.001 0.000 0.206 180 L C 2.240 179.127 176.870 0.028 0.000 1.074 180 L CA 1.766 56.635 54.840 0.048 0.000 0.745 180 L CB -0.635 41.457 42.059 0.055 0.000 0.898 180 L HN 0.258 nan 8.230 nan 0.000 0.433 181 L N -0.571 120.647 121.223 -0.009 0.000 2.191 181 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 181 L C 2.516 179.337 176.870 -0.082 0.000 1.103 181 L CA 1.488 56.289 54.840 -0.064 0.000 0.769 181 L CB -0.537 41.493 42.059 -0.047 0.000 0.908 181 L HN 0.460 nan 8.230 nan 0.000 0.438 182 E N 0.483 120.664 120.200 -0.032 0.000 2.107 182 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 182 E C 2.235 178.833 176.600 -0.002 0.000 0.982 182 E CA 0.698 57.090 56.400 -0.013 0.000 0.809 182 E CB 0.061 29.765 29.700 0.007 0.000 0.756 182 E HN 0.311 nan 8.360 nan 0.000 0.459 183 L N 1.563 122.795 121.223 0.015 0.000 1.989 183 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 183 L C 2.573 179.453 176.870 0.018 0.000 1.071 183 L CA 2.059 56.940 54.840 0.068 0.000 0.749 183 L CB -0.465 41.689 42.059 0.158 0.000 0.890 183 L HN 0.033 nan 8.230 nan 0.000 0.431 184 R N -1.154 119.180 120.500 -0.276 0.000 2.091 184 R HA -0.257 4.082 4.340 -0.001 0.000 0.238 184 R C 2.397 178.537 176.300 -0.266 0.000 1.136 184 R CA 1.930 57.600 56.100 -0.716 0.000 0.959 184 R CB -0.293 29.385 30.300 -1.036 0.000 0.856 184 R HN 0.435 nan 8.270 nan 0.000 0.437 185 Q N 0.388 120.106 119.800 -0.138 0.000 2.167 185 Q HA -0.035 4.304 4.340 -0.001 0.000 0.202 185 Q C 1.856 177.899 176.000 0.072 0.000 0.970 185 Q CA 1.468 57.248 55.803 -0.039 0.000 0.855 185 Q CB -0.047 28.676 28.738 -0.026 0.000 0.911 185 Q HN 0.470 nan 8.270 nan 0.000 0.438 186 I N 0.351 120.999 120.570 0.130 0.000 2.179 186 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 186 I C 1.503 177.889 176.117 0.448 0.000 1.088 186 I CA 1.308 62.794 61.300 0.309 0.000 1.357 186 I CB -0.275 37.856 38.000 0.219 0.000 1.051 186 I HN 0.192 nan 8.210 nan 0.000 0.409 187 D N 1.060 121.648 120.400 0.314 0.000 2.084 187 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 187 D C 2.258 178.665 176.300 0.179 0.000 0.990 187 D CA 1.693 55.877 54.000 0.308 0.000 0.826 187 D CB -0.304 40.651 40.800 0.257 0.000 0.971 187 D HN 0.343 nan 8.370 nan 0.000 0.453 188 A N 1.252 124.113 122.820 0.068 0.000 1.865 188 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 188 A C 1.905 179.598 177.584 0.182 0.000 1.191 188 A CA 2.016 54.049 52.037 -0.007 0.000 0.623 188 A CB -0.669 18.246 19.000 -0.141 0.000 0.826 188 A HN 0.038 nan 8.150 nan 0.000 0.444 189 D N -1.097 119.390 120.400 0.146 0.000 2.149 189 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 189 D C 1.491 177.787 176.300 -0.007 0.000 0.990 189 D CA 1.066 55.105 54.000 0.065 0.000 0.839 189 D CB -0.374 40.431 40.800 0.007 0.000 0.948 189 D HN 0.481 nan 8.370 nan 0.000 0.460 190 F N -0.115 119.864 119.950 0.049 0.000 2.325 190 F HA -0.053 4.473 4.527 -0.001 0.000 0.299 190 F C 2.278 178.033 175.800 -0.075 0.000 1.090 190 F CA 0.556 58.548 58.000 -0.014 0.000 1.392 190 F CB -0.024 38.955 39.000 -0.034 0.000 1.053 190 F HN -0.077 nan 8.300 nan 0.000 0.521 191 M N -0.991 118.680 119.600 0.119 0.000 2.236 191 M HA -0.079 4.400 4.480 -0.001 0.000 0.266 191 M C 2.301 178.598 176.300 -0.005 0.000 1.070 191 M CA 1.111 56.449 55.300 0.062 0.000 1.137 191 M CB -1.253 31.429 32.600 0.136 0.000 1.378 191 M HN 0.221 nan 8.290 nan 0.000 0.426 192 L N 0.778 122.008 121.223 0.011 0.000 2.046 192 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 192 L C 2.219 178.993 176.870 -0.160 0.000 1.077 192 L CA 1.908 56.662 54.840 -0.144 0.000 0.747 192 L CB -0.476 41.508 42.059 -0.125 0.000 0.896 192 L HN 0.183 nan 8.230 nan 0.000 0.432 193 K N -1.247 119.052 120.400 -0.169 0.000 2.097 193 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 193 K C 1.914 178.369 176.600 -0.241 0.000 1.050 193 K CA 1.473 57.632 56.287 -0.212 0.000 0.938 193 K CB -0.249 32.079 32.500 -0.287 0.000 0.718 193 K HN 0.245 nan 8.250 nan 0.000 0.442 194 V N 1.830 121.588 119.914 -0.260 0.000 2.427 194 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 194 V C 1.923 177.818 176.094 -0.330 0.000 1.051 194 V CA 1.720 63.766 62.300 -0.423 0.000 1.048 194 V CB -0.430 31.167 31.823 -0.377 0.000 0.666 194 V HN 0.326 nan 8.190 nan 0.000 0.456 195 E N 0.202 120.276 120.200 -0.210 0.000 2.077 195 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 195 E C 2.212 178.730 176.600 -0.136 0.000 0.989 195 E CA 1.354 57.659 56.400 -0.159 0.000 0.800 195 E CB -0.214 29.392 29.700 -0.156 0.000 0.746 195 E HN 0.520 nan 8.360 nan 0.000 0.452 196 L N 0.408 121.545 121.223 -0.142 0.000 2.072 196 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 196 L C 2.583 179.413 176.870 -0.066 0.000 1.079 196 L CA 0.953 55.733 54.840 -0.100 0.000 0.752 196 L CB -0.427 41.563 42.059 -0.115 0.000 0.906 196 L HN 0.116 nan 8.230 nan 0.000 0.436 197 A N 0.431 123.180 122.820 -0.118 0.000 1.898 197 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 197 A C 2.475 180.080 177.584 0.036 0.000 1.181 197 A CA 2.053 54.063 52.037 -0.044 0.000 0.620 197 A CB -1.020 17.908 19.000 -0.120 0.000 0.819 197 A HN 0.510 nan 8.150 nan 0.000 0.442 198 T N -2.251 112.259 114.554 -0.074 0.000 2.720 198 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 198 T C 1.833 176.549 174.700 0.026 0.000 1.037 198 T CA 2.208 64.323 62.100 0.025 0.000 1.144 198 T CB -1.218 67.633 68.868 -0.028 0.000 0.864 198 T HN 0.353 nan 8.240 nan 0.000 0.444 199 T N 0.784 115.341 114.554 0.005 0.000 2.643 199 T HA -0.128 4.222 4.350 -0.001 0.000 0.264 199 T C 1.784 176.505 174.700 0.035 0.000 1.045 199 T CA 1.769 63.875 62.100 0.010 0.000 1.155 199 T CB -0.722 68.147 68.868 0.002 0.000 0.863 199 T HN 0.652 nan 8.240 nan 0.000 0.420 200 H N 0.658 119.711 119.070 -0.029 0.000 2.353 200 H HA -0.057 4.499 4.556 -0.001 0.000 0.298 200 H C 2.009 177.326 175.328 -0.019 0.000 1.103 200 H CA 1.364 57.400 56.048 -0.020 0.000 1.293 200 H CB -0.454 29.299 29.762 -0.015 0.000 1.372 200 H HN 0.151 nan 8.280 nan 0.000 0.501 201 L N -0.452 120.805 121.223 0.056 0.000 2.141 201 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 201 L C 2.273 179.082 176.870 -0.102 0.000 1.094 201 L CA 1.557 56.383 54.840 -0.023 0.000 0.763 201 L CB -0.642 41.444 42.059 0.046 0.000 0.908 201 L HN 0.178 nan 8.230 nan 0.000 0.437 202 S N -1.049 114.610 115.700 -0.069 0.000 2.356 202 S HA -0.177 4.292 4.470 -0.001 0.000 0.223 202 S C 1.789 176.333 174.600 -0.092 0.000 1.032 202 S CA 1.698 59.850 58.200 -0.079 0.000 1.005 202 S CB -0.527 62.646 63.200 -0.044 0.000 0.867 202 S HN 0.582 nan 8.310 nan 0.000 0.449 203 T N 2.207 116.699 114.554 -0.104 0.000 2.635 203 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 203 T C 1.848 176.476 174.700 -0.119 0.000 1.040 203 T CA 1.711 63.745 62.100 -0.110 0.000 1.156 203 T CB -0.362 68.416 68.868 -0.150 0.000 0.863 203 T HN 0.186 nan 8.240 nan 0.000 0.430 204 M N 1.123 120.618 119.600 -0.174 0.000 2.067 204 M HA -0.025 4.454 4.480 -0.001 0.000 0.260 204 M C 2.249 178.477 176.300 -0.120 0.000 1.069 204 M CA 1.246 56.456 55.300 -0.150 0.000 1.117 204 M CB -0.928 31.563 32.600 -0.181 0.000 1.334 204 M HN 0.083 nan 8.290 nan 0.000 0.407 205 V N 0.281 120.084 119.914 -0.186 0.000 2.332 205 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 205 V C 2.449 178.523 176.094 -0.034 0.000 1.055 205 V CA 2.057 64.222 62.300 -0.225 0.000 1.038 205 V CB -0.750 30.855 31.823 -0.363 0.000 0.651 205 V HN 0.469 nan 8.190 nan 0.000 0.450 206 R N -0.184 120.298 120.500 -0.030 0.000 2.075 206 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 206 R C 2.448 178.777 176.300 0.048 0.000 1.126 206 R CA 1.352 57.464 56.100 0.020 0.000 0.963 206 R CB -0.563 29.737 30.300 -0.000 0.000 0.858 206 R HN 0.533 nan 8.270 nan 0.000 0.435 207 A N 0.733 123.568 122.820 0.025 0.000 1.933 207 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 207 A C 2.288 179.929 177.584 0.095 0.000 1.175 207 A CA 1.338 53.401 52.037 0.044 0.000 0.628 207 A CB -0.378 18.629 19.000 0.012 0.000 0.814 207 A HN 0.118 nan 8.150 nan 0.000 0.444 208 V N -0.003 119.985 119.914 0.123 0.000 2.548 208 V HA -0.195 3.924 4.120 -0.001 0.000 0.249 208 V C 2.331 178.586 176.094 0.268 0.000 1.055 208 V CA 1.597 64.024 62.300 0.213 0.000 1.065 208 V CB -0.646 31.352 31.823 0.292 0.000 0.681 208 V HN 0.551 nan 8.190 nan 0.000 0.462 209 I N 0.734 121.450 120.570 0.244 0.000 2.163 209 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 209 I C 2.490 178.743 176.117 0.226 0.000 1.081 209 I CA 2.079 63.519 61.300 0.233 0.000 1.353 209 I CB -0.540 37.570 38.000 0.182 0.000 1.054 209 I HN 0.388 nan 8.210 nan 0.000 0.407 210 N N 1.283 120.084 118.700 0.168 0.000 2.036 210 N HA -0.229 4.511 4.740 -0.001 0.000 0.195 210 N C 1.796 177.401 175.510 0.157 0.000 1.037 210 N CA 2.143 55.279 53.050 0.143 0.000 0.855 210 N CB -0.179 38.366 38.487 0.098 0.000 1.033 210 N HN 0.347 nan 8.380 nan 0.000 0.423 211 A N -1.003 121.913 122.820 0.159 0.000 1.933 211 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 211 A C 2.236 179.923 177.584 0.173 0.000 1.175 211 A CA 1.461 53.583 52.037 0.141 0.000 0.628 211 A CB -1.211 17.869 19.000 0.132 0.000 0.814 211 A HN 0.631 nan 8.150 nan 0.000 0.444 212 Y N 0.284 120.663 120.300 0.131 0.000 2.163 212 Y HA -0.074 4.475 4.550 -0.001 0.000 0.288 212 Y C 1.890 177.927 175.900 0.228 0.000 1.136 212 Y CA 1.853 60.047 58.100 0.156 0.000 1.147 212 Y CB -0.178 38.359 38.460 0.128 0.000 0.987 212 Y HN 0.193 nan 8.280 nan 0.000 0.509 213 L N -0.346 121.090 121.223 0.356 0.000 2.217 213 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 213 L C 2.157 179.191 176.870 0.273 0.000 1.107 213 L CA 0.659 55.709 54.840 0.350 0.000 0.783 213 L CB -0.383 41.871 42.059 0.325 0.000 0.919 213 L HN 0.289 nan 8.230 nan 0.000 0.442 214 L N -0.408 120.905 121.223 0.150 0.000 2.291 214 L HA -0.079 4.260 4.340 -0.001 0.000 0.214 214 L C 1.510 178.363 176.870 -0.030 0.000 1.120 214 L CA 0.787 55.667 54.840 0.067 0.000 0.799 214 L CB -0.212 41.877 42.059 0.049 0.000 0.925 214 L HN 0.387 nan 8.230 nan 0.000 0.446 215 N N -1.199 117.462 118.700 -0.066 0.000 2.159 215 N HA -0.032 4.707 4.740 -0.001 0.000 0.217 215 N C 1.494 176.838 175.510 -0.277 0.000 1.223 215 N CA 0.016 52.971 53.050 -0.159 0.000 0.896 215 N CB 0.337 38.771 38.487 -0.088 0.000 1.064 215 N HN 0.475 nan 8.380 nan 0.000 0.518 216 W N 2.209 123.272 121.300 -0.396 0.000 2.364 216 W HA -0.040 4.619 4.660 -0.001 0.000 0.281 216 W C 1.028 177.388 176.519 -0.265 0.000 1.219 216 W CA 0.423 57.455 57.345 -0.522 0.000 1.220 216 W CB -0.633 28.385 29.460 -0.737 0.000 1.127 216 W HN -0.068 nan 8.180 nan 0.000 0.556 217 K N 0.777 120.488 120.400 -1.148 0.000 2.026 217 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 217 K C 2.238 178.578 176.600 -0.433 0.000 1.048 217 K CA 1.664 57.350 56.287 -1.001 0.000 0.929 217 K CB -0.164 31.724 32.500 -1.020 0.000 0.713 217 K HN -0.163 nan 8.250 nan 0.000 0.439 218 K N 0.954 121.153 120.400 -0.334 0.000 2.217 218 K HA -0.037 4.282 4.320 -0.001 0.000 0.202 218 K C 2.055 178.572 176.600 -0.137 0.000 1.051 218 K CA 0.920 57.090 56.287 -0.196 0.000 0.952 218 K CB -0.213 32.191 32.500 -0.161 0.000 0.736 218 K HN 0.181 nan 8.250 nan 0.000 0.453 219 L N 0.428 121.572 121.223 -0.133 0.000 2.083 219 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 219 L C 2.081 178.939 176.870 -0.020 0.000 1.083 219 L CA 0.761 55.562 54.840 -0.064 0.000 0.752 219 L CB -0.337 41.696 42.059 -0.044 0.000 0.899 219 L HN 0.055 nan 8.230 nan 0.000 0.433 220 I N -1.036 119.531 120.570 -0.006 0.000 2.494 220 I HA -0.085 4.084 4.170 -0.001 0.000 0.250 220 I C 1.039 177.152 176.117 -0.008 0.000 1.112 220 I CA 0.947 62.271 61.300 0.040 0.000 1.438 220 I CB -0.439 37.640 38.000 0.132 0.000 1.111 220 I HN 0.220 nan 8.210 nan 0.000 0.431 221 Q N 1.217 120.982 119.800 -0.058 0.000 2.907 221 Q HA 0.263 4.602 4.340 -0.001 0.000 0.262 221 Q C -1.811 174.141 176.000 -0.081 0.000 0.997 221 Q CA -1.584 54.181 55.803 -0.063 0.000 0.797 221 Q CB 1.291 29.985 28.738 -0.075 0.000 1.228 221 Q HN 0.059 nan 8.270 nan 0.000 0.466 222 P HA -0.132 nan 4.420 nan 0.000 0.220 222 P C -0.452 176.812 177.300 -0.060 0.000 1.148 222 P CA 0.842 63.900 63.100 -0.069 0.000 0.803 222 P CB 0.519 32.183 31.700 -0.060 0.000 0.782 223 R N 0.012 120.481 120.500 -0.052 0.000 2.534 223 R HA 0.443 4.782 4.340 -0.001 0.000 0.301 223 R C -0.252 176.020 176.300 -0.047 0.000 0.961 223 R CA -0.370 55.702 56.100 -0.046 0.000 0.871 223 R CB 1.616 31.894 30.300 -0.037 0.000 1.170 223 R HN -0.042 nan 8.270 nan 0.000 0.446 224 T N -1.215 113.310 114.554 -0.047 0.000 2.842 224 T HA 0.288 4.637 4.350 -0.001 0.000 0.308 224 T C 0.777 175.453 174.700 -0.040 0.000 1.041 224 T CA -0.865 61.209 62.100 -0.045 0.000 0.964 224 T CB 1.583 70.421 68.868 -0.050 0.000 0.972 224 T HN 0.684 nan 8.240 nan 0.000 0.460 225 G N 1.757 110.530 108.800 -0.045 0.000 3.392 225 G HA2 0.186 4.145 3.960 -0.001 0.000 0.247 225 G HA3 0.186 4.145 3.960 -0.001 0.000 0.247 225 G C 0.490 175.338 174.900 -0.087 0.000 1.161 225 G CA -0.624 44.441 45.100 -0.058 0.000 1.739 225 G HN 0.747 nan 8.290 nan 0.000 0.619 226 S N 0.961 116.622 115.700 -0.065 0.000 3.716 226 S HA 0.057 4.526 4.470 -0.001 0.000 0.254 226 S C 1.325 175.789 174.600 -0.227 0.000 1.209 226 S CA -0.554 57.594 58.200 -0.086 0.000 1.026 226 S CB -0.316 62.930 63.200 0.078 0.000 1.625 226 S HN 0.527 nan 8.310 nan 0.000 0.500 227 D N 3.585 123.736 120.400 -0.415 0.000 2.084 227 D HA -0.080 4.559 4.640 -0.001 0.000 0.231 227 D C 0.494 176.621 176.300 -0.287 0.000 1.023 227 D CA 1.046 54.857 54.000 -0.315 0.000 0.934 227 D CB -0.543 40.114 40.800 -0.237 0.000 1.205 227 D HN 0.778 nan 8.370 nan 0.000 0.485 228 H N -1.268 117.795 119.070 -0.011 0.000 3.770 228 H HA -0.232 4.323 4.556 -0.001 0.000 0.267 228 H C 1.369 176.692 175.328 -0.009 0.000 0.747 228 H CA 0.878 56.920 56.048 -0.010 0.000 0.948 228 H CB -0.845 28.910 29.762 -0.011 0.000 1.026 228 H HN 0.453 nan 8.280 nan 0.000 0.629 229 M N -3.375 116.306 119.600 0.136 0.000 2.887 229 M HA -0.265 4.214 4.480 -0.001 0.000 0.175 229 M C 0.620 176.942 176.300 0.037 0.000 0.655 229 M CA 1.771 57.109 55.300 0.063 0.000 0.669 229 M CB -1.058 31.570 32.600 0.046 0.000 2.420 229 M HN 0.409 nan 8.290 nan 0.000 0.273 230 V N 1.282 121.215 119.914 0.031 0.000 2.837 230 V HA 0.604 4.724 4.120 -0.001 0.000 0.310 230 V C 0.809 176.911 176.094 0.013 0.000 1.059 230 V CA 0.430 62.737 62.300 0.013 0.000 1.004 230 V CB 1.873 33.696 31.823 -0.000 0.000 1.045 230 V HN 0.467 nan 8.190 nan 0.000 0.465 231 S N 0.000 115.704 115.700 0.007 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.204 58.200 0.007 0.000 1.107 231 S CB 0.000 63.202 63.200 0.003 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517