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 1wzf_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGKGL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 7 G C 0.000 174.891 174.900 -0.015 0.000 0.946 7 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 8 L N 0.774 121.981 121.223 -0.028 0.000 2.093 8 L HA 0.239 4.583 4.340 0.006 0.000 0.208 8 L C 3.002 179.834 176.870 -0.064 0.000 1.085 8 L CA 3.302 58.114 54.840 -0.046 0.000 0.755 8 L CB -0.746 41.279 42.059 -0.058 0.000 0.904 8 L HN 0.850 nan 8.230 nan 0.000 0.435 9 A N -1.294 121.503 122.820 -0.037 0.000 1.972 9 A HA -0.120 4.204 4.320 0.006 0.000 0.219 9 A C 2.232 179.831 177.584 0.026 0.000 1.169 9 A CA 1.842 53.873 52.037 -0.009 0.000 0.635 9 A CB -0.945 18.095 19.000 0.066 0.000 0.810 9 A HN 0.308 nan 8.150 nan 0.000 0.446 10 V N -0.285 119.644 119.914 0.025 0.000 2.379 10 V HA -0.226 3.898 4.120 0.006 0.000 0.245 10 V C 2.465 178.574 176.094 0.025 0.000 1.044 10 V CA 2.168 64.490 62.300 0.037 0.000 1.036 10 V CB -0.633 31.207 31.823 0.028 0.000 0.664 10 V HN 0.754 nan 8.190 nan 0.000 0.453 11 E N -0.025 120.176 120.200 0.001 0.000 2.110 11 E HA -0.199 4.155 4.350 0.006 0.000 0.193 11 E C 2.259 178.856 176.600 -0.005 0.000 0.988 11 E CA 1.109 57.508 56.400 -0.003 0.000 0.804 11 E CB -0.098 29.594 29.700 -0.013 0.000 0.745 11 E HN 0.528 nan 8.360 nan 0.000 0.458 12 L N 0.702 121.897 121.223 -0.047 0.000 1.989 12 L HA -0.241 4.103 4.340 0.006 0.000 0.211 12 L C 2.604 179.528 176.870 0.091 0.000 1.071 12 L CA 1.509 56.300 54.840 -0.081 0.000 0.749 12 L CB -0.303 41.494 42.059 -0.437 0.000 0.890 12 L HN 0.094 nan 8.230 nan 0.000 0.431 13 K N -0.434 120.052 120.400 0.143 0.000 2.020 13 K HA -0.266 4.057 4.320 0.006 0.000 0.212 13 K C 2.115 178.783 176.600 0.113 0.000 1.050 13 K CA 1.888 58.297 56.287 0.203 0.000 0.929 13 K CB -0.245 32.361 32.500 0.176 0.000 0.714 13 K HN 0.418 nan 8.250 nan 0.000 0.443 14 Q N 0.099 119.938 119.800 0.066 0.000 2.079 14 Q HA -0.109 4.235 4.340 0.006 0.000 0.200 14 Q C 2.298 178.315 176.000 0.027 0.000 0.974 14 Q CA 1.320 57.144 55.803 0.035 0.000 0.840 14 Q CB -0.106 28.646 28.738 0.023 0.000 0.898 14 Q HN 0.155 nan 8.270 nan 0.000 0.430 15 S N -0.009 115.712 115.700 0.035 0.000 2.382 15 S HA -0.125 4.349 4.470 0.006 0.000 0.228 15 S C 1.862 176.482 174.600 0.033 0.000 1.027 15 S CA 1.651 59.868 58.200 0.029 0.000 0.991 15 S CB -0.172 63.045 63.200 0.029 0.000 0.823 15 S HN 0.649 nan 8.310 nan 0.000 0.469 16 T N -1.594 112.996 114.554 0.060 0.000 3.092 16 T HA 0.565 4.919 4.350 0.006 0.000 0.258 16 T C 1.453 176.090 174.700 -0.105 0.000 1.031 16 T CA 0.499 62.621 62.100 0.036 0.000 0.925 16 T CB 0.368 69.365 68.868 0.215 0.000 1.036 16 T HN 0.254 nan 8.240 nan 0.000 0.544 17 A N 1.294 124.079 122.820 -0.059 0.000 1.933 17 A HA 0.054 4.378 4.320 0.006 0.000 0.218 17 A C 2.709 180.204 177.584 -0.147 0.000 1.175 17 A CA 2.123 54.096 52.037 -0.106 0.000 0.628 17 A CB -1.445 17.515 19.000 -0.067 0.000 0.814 17 A HN 0.725 nan 8.150 nan 0.000 0.444 18 Q N -0.884 118.853 119.800 -0.105 0.000 1.993 18 Q HA 0.075 4.419 4.340 0.006 0.000 0.202 18 Q C 2.524 178.445 176.000 -0.132 0.000 0.984 18 Q CA 2.601 58.345 55.803 -0.099 0.000 0.837 18 Q CB -1.435 27.268 28.738 -0.058 0.000 0.902 18 Q HN 1.225 nan 8.270 nan 0.000 0.423 19 A N -0.186 122.558 122.820 -0.128 0.000 1.978 19 A HA -0.209 4.115 4.320 0.006 0.000 0.220 19 A C 2.078 179.509 177.584 -0.255 0.000 1.170 19 A CA 1.930 53.891 52.037 -0.126 0.000 0.636 19 A CB -0.818 18.168 19.000 -0.024 0.000 0.810 19 A HN 0.887 nan 8.150 nan 0.000 0.448 20 H N -1.322 117.334 119.070 -0.690 0.000 2.333 20 H HA -0.055 4.504 4.556 0.006 0.000 0.302 20 H C 2.200 177.228 175.328 -0.500 0.000 1.075 20 H CA 1.244 56.663 56.048 -1.048 0.000 1.348 20 H CB 0.044 29.069 29.762 -1.228 0.000 1.393 20 H HN 0.608 nan 8.280 nan 0.000 0.509 21 E N 0.555 120.558 120.200 -0.327 0.000 2.072 21 E HA -0.156 4.197 4.350 0.006 0.000 0.191 21 E C 2.122 178.516 176.600 -0.343 0.000 0.985 21 E CA 0.799 56.950 56.400 -0.416 0.000 0.801 21 E CB 0.194 29.716 29.700 -0.297 0.000 0.750 21 E HN 0.433 nan 8.360 nan 0.000 0.452 22 K N 0.029 120.284 120.400 -0.242 0.000 2.063 22 K HA -0.167 4.157 4.320 0.006 0.000 0.208 22 K C 2.131 178.472 176.600 -0.432 0.000 1.048 22 K CA 1.021 57.118 56.287 -0.316 0.000 0.928 22 K CB -0.143 32.133 32.500 -0.373 0.000 0.713 22 K HN 0.087 nan 8.250 nan 0.000 0.442 23 A N 1.617 124.309 122.820 -0.212 0.000 1.858 23 A HA -0.224 4.099 4.320 0.006 0.000 0.216 23 A C 1.962 179.725 177.584 0.298 0.000 1.190 23 A CA 1.601 53.728 52.037 0.150 0.000 0.617 23 A CB -0.493 18.716 19.000 0.348 0.000 0.827 23 A HN 0.304 nan 8.150 nan 0.000 0.443 24 E N -1.186 119.086 120.200 0.121 0.000 2.153 24 E HA -0.189 4.165 4.350 0.006 0.000 0.194 24 E C 1.081 177.720 176.600 0.065 0.000 0.988 24 E CA 1.127 57.556 56.400 0.048 0.000 0.811 24 E CB -0.180 29.422 29.700 -0.163 0.000 0.746 24 E HN 0.868 nan 8.360 nan 0.000 0.466 25 H N -0.376 118.717 119.070 0.039 0.000 2.517 25 H HA 0.109 4.668 4.556 0.006 0.000 0.282 25 H C 0.434 175.803 175.328 0.068 0.000 1.023 25 H CA -0.559 55.502 56.048 0.021 0.000 1.169 25 H CB 0.427 30.182 29.762 -0.012 0.000 1.454 25 H HN 0.003 nan 8.280 nan 0.000 0.556 26 S N 0.024 115.876 115.700 0.253 0.000 2.559 26 S HA -0.080 4.393 4.470 0.006 0.000 0.282 26 S C 1.510 176.239 174.600 0.214 0.000 1.336 26 S CA 0.007 58.408 58.200 0.335 0.000 1.037 26 S CB 1.343 64.859 63.200 0.526 0.000 0.853 26 S HN 0.212 nan 8.310 nan 0.000 0.523 27 T N 1.969 116.651 114.554 0.213 0.000 2.788 27 T HA -0.093 4.261 4.350 0.006 0.000 0.268 27 T C 1.142 175.920 174.700 0.129 0.000 1.044 27 T CA 1.707 63.892 62.100 0.141 0.000 1.139 27 T CB -0.599 68.348 68.868 0.131 0.000 0.867 27 T HN 0.661 nan 8.240 nan 0.000 0.454 28 F N 1.512 121.504 119.950 0.071 0.000 2.075 28 F HA -0.088 4.441 4.527 0.003 0.000 0.297 28 F C 2.261 178.042 175.800 -0.031 0.000 1.113 28 F CA 1.400 59.426 58.000 0.044 0.000 1.218 28 F CB -0.359 38.703 39.000 0.104 0.000 0.984 28 F HN 0.028 nan 8.300 nan 0.000 0.472 29 M N -0.070 119.471 119.600 -0.098 0.000 2.175 29 M HA -0.101 4.382 4.480 0.006 0.000 0.264 29 M C 2.517 178.716 176.300 -0.168 0.000 1.063 29 M CA 1.916 57.055 55.300 -0.269 0.000 1.119 29 M CB -0.875 31.487 32.600 -0.397 0.000 1.377 29 M HN 0.240 nan 8.290 nan 0.000 0.415 30 S N -0.059 115.596 115.700 -0.074 0.000 2.359 30 S HA -0.186 4.288 4.470 0.006 0.000 0.224 30 S C 1.654 176.200 174.600 -0.089 0.000 1.035 30 S CA 2.007 60.179 58.200 -0.047 0.000 1.018 30 S CB -0.547 62.647 63.200 -0.009 0.000 0.876 30 S HN 0.578 nan 8.310 nan 0.000 0.448 31 D N 0.834 121.161 120.400 -0.122 0.000 2.117 31 D HA -0.029 4.615 4.640 0.006 0.000 0.198 31 D C 1.927 178.131 176.300 -0.161 0.000 0.982 31 D CA 0.727 54.648 54.000 -0.130 0.000 0.828 31 D CB -0.611 40.122 40.800 -0.113 0.000 0.967 31 D HN 0.338 nan 8.370 nan 0.000 0.464 32 L N 0.677 121.733 121.223 -0.279 0.000 1.990 32 L HA -0.158 4.186 4.340 0.006 0.000 0.213 32 L C 2.153 179.026 176.870 0.006 0.000 1.072 32 L CA 1.554 56.278 54.840 -0.192 0.000 0.755 32 L CB -0.486 41.319 42.059 -0.424 0.000 0.889 32 L HN 0.029 nan 8.230 nan 0.000 0.432 33 L N -1.248 119.949 121.223 -0.044 0.000 2.291 33 L HA -0.147 4.197 4.340 0.006 0.000 0.214 33 L C 2.241 179.115 176.870 0.007 0.000 1.120 33 L CA 0.872 55.726 54.840 0.023 0.000 0.799 33 L CB -0.431 41.633 42.059 0.009 0.000 0.925 33 L HN 0.221 nan 8.230 nan 0.000 0.446 34 K N -0.017 120.309 120.400 -0.123 0.000 2.418 34 K HA 0.112 4.436 4.320 0.006 0.000 0.195 34 K C 1.163 177.383 176.600 -0.633 0.000 1.035 34 K CA 0.591 56.746 56.287 -0.221 0.000 1.003 34 K CB 0.273 32.688 32.500 -0.140 0.000 0.793 34 K HN 0.357 nan 8.250 nan 0.000 0.494 35 G N 1.575 109.903 108.800 -0.786 0.000 2.131 35 G HA2 -0.270 3.694 3.960 0.006 0.000 0.223 35 G HA3 -0.270 3.694 3.960 0.006 0.000 0.223 35 G C 0.564 175.324 174.900 -0.234 0.000 0.990 35 G CA 0.019 44.528 45.100 -0.985 0.000 0.671 35 G HN 0.272 nan 8.290 nan 0.000 0.521 36 R N -0.715 119.719 120.500 -0.110 0.000 2.275 36 R HA 0.334 4.678 4.340 0.006 0.000 0.199 36 R C 1.816 178.126 176.300 0.017 0.000 0.989 36 R CA 0.626 56.703 56.100 -0.038 0.000 1.016 36 R CB 0.043 30.306 30.300 -0.061 0.000 0.918 36 R HN 0.488 nan 8.270 nan 0.000 0.473 37 L N -1.413 119.843 121.223 0.055 0.000 2.674 37 L HA 0.547 4.891 4.340 0.006 0.000 0.182 37 L C 0.862 177.636 176.870 -0.161 0.000 1.867 37 L CA -0.585 54.206 54.840 -0.082 0.000 2.994 37 L CB 0.061 41.998 42.059 -0.204 0.000 2.945 37 L HN 0.091 nan 8.230 nan 0.000 0.729 38 G N -1.494 106.953 108.800 -0.589 0.000 2.550 38 G HA2 0.317 4.281 3.960 0.006 0.000 0.293 38 G HA3 0.317 4.281 3.960 0.006 0.000 0.293 38 G C -0.370 174.102 174.900 -0.713 0.000 1.402 38 G CA -0.017 44.728 45.100 -0.592 0.000 0.784 38 G HN 0.147 nan 8.290 nan 0.000 0.482 39 V N 0.715 120.435 119.914 -0.323 0.000 2.568 39 V HA -0.009 4.115 4.120 0.006 0.000 0.253 39 V C 2.827 178.912 176.094 -0.014 0.000 1.072 39 V CA 3.429 65.680 62.300 -0.081 0.000 1.084 39 V CB -0.646 31.220 31.823 0.073 0.000 0.676 39 V HN 1.165 nan 8.190 nan 0.000 0.469 40 A N -0.471 122.318 122.820 -0.053 0.000 1.902 40 A HA -0.229 4.095 4.320 0.006 0.000 0.217 40 A C 1.997 179.580 177.584 -0.001 0.000 1.181 40 A CA 2.022 54.047 52.037 -0.021 0.000 0.623 40 A CB -0.524 18.466 19.000 -0.017 0.000 0.818 40 A HN 0.608 nan 8.150 nan 0.000 0.443 41 E N -1.153 119.042 120.200 -0.008 0.000 2.107 41 E HA -0.065 4.289 4.350 0.006 0.000 0.191 41 E C 1.598 178.333 176.600 0.225 0.000 0.982 41 E CA 0.962 57.441 56.400 0.132 0.000 0.809 41 E CB -0.400 29.364 29.700 0.107 0.000 0.756 41 E HN 0.631 nan 8.360 nan 0.000 0.459 42 F N 1.245 121.172 119.950 -0.039 0.000 2.126 42 F HA -0.224 4.306 4.527 0.005 0.000 0.299 42 F C 1.993 177.809 175.800 0.027 0.000 1.096 42 F CA 1.665 59.685 58.000 0.034 0.000 1.255 42 F CB -0.642 38.352 39.000 -0.010 0.000 0.997 42 F HN -0.056 nan 8.300 nan 0.000 0.479 43 T N 1.236 115.679 114.554 -0.185 0.000 2.821 43 T HA -0.122 4.232 4.350 0.006 0.000 0.267 43 T C 2.068 176.598 174.700 -0.282 0.000 1.046 43 T CA 1.073 62.975 62.100 -0.330 0.000 1.139 43 T CB -0.152 68.614 68.868 -0.172 0.000 0.871 43 T HN 0.135 nan 8.240 nan 0.000 0.454 44 R N 0.936 121.357 120.500 -0.132 0.000 2.083 44 R HA 0.005 4.348 4.340 0.006 0.000 0.237 44 R C 2.388 178.613 176.300 -0.124 0.000 1.137 44 R CA 0.869 56.911 56.100 -0.096 0.000 0.951 44 R CB -1.383 28.903 30.300 -0.024 0.000 0.851 44 R HN 0.333 nan 8.270 nan 0.000 0.434 45 L N 1.842 123.019 121.223 -0.076 0.000 2.013 45 L HA -0.207 4.137 4.340 0.006 0.000 0.212 45 L C 2.105 178.850 176.870 -0.208 0.000 1.073 45 L CA 1.913 56.731 54.840 -0.037 0.000 0.753 45 L CB -0.593 41.586 42.059 0.201 0.000 0.890 45 L HN 0.088 nan 8.230 nan 0.000 0.432 46 Q N -0.183 119.353 119.800 -0.441 0.000 2.224 46 Q HA -0.178 4.166 4.340 0.006 0.000 0.203 46 Q C 2.143 177.882 176.000 -0.435 0.000 0.970 46 Q CA 1.603 57.067 55.803 -0.566 0.000 0.865 46 Q CB -0.210 28.059 28.738 -0.782 0.000 0.922 46 Q HN 0.705 nan 8.270 nan 0.000 0.445 47 E N 0.147 120.140 120.200 -0.345 0.000 2.072 47 E HA -0.153 4.201 4.350 0.006 0.000 0.191 47 E C 2.067 178.620 176.600 -0.079 0.000 0.985 47 E CA 0.618 56.887 56.400 -0.219 0.000 0.801 47 E CB 0.140 29.742 29.700 -0.163 0.000 0.750 47 E HN 0.241 nan 8.360 nan 0.000 0.452 48 Q N 0.311 120.041 119.800 -0.117 0.000 2.084 48 Q HA -0.117 4.227 4.340 0.006 0.000 0.202 48 Q C 2.249 178.015 176.000 -0.391 0.000 0.978 48 Q CA 1.435 57.185 55.803 -0.089 0.000 0.844 48 Q CB -0.492 28.255 28.738 0.014 0.000 0.898 48 Q HN 0.262 nan 8.270 nan 0.000 0.426 49 A N 0.115 122.578 122.820 -0.594 0.000 1.908 49 A HA -0.207 4.117 4.320 0.006 0.000 0.218 49 A C 1.915 179.071 177.584 -0.713 0.000 1.181 49 A CA 1.491 52.821 52.037 -1.180 0.000 0.627 49 A CB -1.206 17.389 19.000 -0.675 0.000 0.818 49 A HN 0.545 nan 8.150 nan 0.000 0.445 50 W N 0.767 121.767 121.300 -0.499 0.000 2.321 50 W HA -0.231 4.433 4.660 0.007 0.000 0.306 50 W C 1.810 178.225 176.519 -0.172 0.000 1.217 50 W CA 2.175 59.358 57.345 -0.270 0.000 1.257 50 W CB -0.427 28.907 29.460 -0.211 0.000 1.145 50 W HN 0.292 nan 8.180 nan 0.000 0.509 51 L N -0.090 121.015 121.223 -0.195 0.000 1.989 51 L HA -0.255 4.089 4.340 0.006 0.000 0.211 51 L C 2.637 179.309 176.870 -0.329 0.000 1.071 51 L CA 2.217 56.886 54.840 -0.284 0.000 0.749 51 L CB -1.576 40.449 42.059 -0.057 0.000 0.890 51 L HN 0.177 nan 8.230 nan 0.000 0.431 52 F N -2.341 117.432 119.950 -0.296 0.000 2.293 52 F HA -0.086 4.445 4.527 0.006 0.000 0.297 52 F C 2.219 177.707 175.800 -0.521 0.000 1.089 52 F CA 0.399 58.090 58.000 -0.515 0.000 1.377 52 F CB -1.363 37.167 39.000 -0.783 0.000 1.051 52 F HN -0.106 nan 8.300 nan 0.000 0.511 53 Y N 1.707 121.816 120.300 -0.318 0.000 2.181 53 Y HA -0.169 4.385 4.550 0.006 0.000 0.288 53 Y C 2.711 178.470 175.900 -0.236 0.000 1.146 53 Y CA 2.150 60.134 58.100 -0.193 0.000 1.164 53 Y CB -1.059 37.300 38.460 -0.169 0.000 0.982 53 Y HN 0.111 nan 8.280 nan 0.000 0.515 54 T N -0.209 114.159 114.554 -0.309 0.000 2.665 54 T HA -0.303 4.051 4.350 0.006 0.000 0.268 54 T C 2.162 176.718 174.700 -0.241 0.000 1.035 54 T CA 1.606 63.477 62.100 -0.382 0.000 1.151 54 T CB -0.659 67.753 68.868 -0.761 0.000 0.862 54 T HN 0.463 nan 8.240 nan 0.000 0.438 55 A N 1.015 123.678 122.820 -0.261 0.000 1.897 55 A HA 0.060 4.383 4.320 0.006 0.000 0.215 55 A C 2.231 179.700 177.584 -0.193 0.000 1.181 55 A CA 1.130 53.032 52.037 -0.226 0.000 0.620 55 A CB -0.782 18.053 19.000 -0.274 0.000 0.821 55 A HN 0.399 nan 8.150 nan 0.000 0.443 56 L N 0.331 121.425 121.223 -0.215 0.000 2.013 56 L HA -0.196 4.147 4.340 0.006 0.000 0.212 56 L C 2.019 178.895 176.870 0.011 0.000 1.073 56 L CA 2.598 57.351 54.840 -0.145 0.000 0.753 56 L CB -0.689 41.242 42.059 -0.214 0.000 0.890 56 L HN 0.536 nan 8.230 nan 0.000 0.432 57 E N -1.434 118.794 120.200 0.047 0.000 2.216 57 E HA -0.166 4.188 4.350 0.006 0.000 0.192 57 E C 2.120 178.757 176.600 0.061 0.000 0.988 57 E CA 0.623 57.097 56.400 0.123 0.000 0.834 57 E CB -0.017 29.779 29.700 0.160 0.000 0.772 57 E HN 0.638 nan 8.360 nan 0.000 0.479 58 Q N 0.493 120.293 119.800 -0.001 0.000 2.050 58 Q HA -0.168 4.175 4.340 0.006 0.000 0.202 58 Q C 2.270 178.267 176.000 -0.005 0.000 0.980 58 Q CA 1.574 57.368 55.803 -0.015 0.000 0.840 58 Q CB -0.175 28.531 28.738 -0.054 0.000 0.898 58 Q HN 0.238 nan 8.270 nan 0.000 0.424 59 A N 0.217 123.025 122.820 -0.019 0.000 1.902 59 A HA -0.157 4.167 4.320 0.006 0.000 0.217 59 A C 2.333 179.944 177.584 0.044 0.000 1.181 59 A CA 1.452 53.483 52.037 -0.010 0.000 0.623 59 A CB -0.803 18.166 19.000 -0.052 0.000 0.818 59 A HN 0.222 nan 8.150 nan 0.000 0.443 60 V N 0.802 120.776 119.914 0.100 0.000 2.255 60 V HA -0.305 3.819 4.120 0.006 0.000 0.247 60 V C 2.251 178.404 176.094 0.098 0.000 1.051 60 V CA 2.406 64.795 62.300 0.149 0.000 1.018 60 V CB -0.967 31.010 31.823 0.256 0.000 0.641 60 V HN 0.506 nan 8.190 nan 0.000 0.445 61 D N 0.381 120.829 120.400 0.079 0.000 2.133 61 D HA -0.202 4.442 4.640 0.006 0.000 0.192 61 D C 2.214 178.540 176.300 0.044 0.000 1.001 61 D CA 1.901 55.935 54.000 0.057 0.000 0.844 61 D CB -0.480 40.346 40.800 0.044 0.000 0.944 61 D HN 0.463 nan 8.370 nan 0.000 0.447 62 A N 0.460 123.300 122.820 0.032 0.000 1.865 62 A HA -0.158 4.166 4.320 0.006 0.000 0.217 62 A C 2.590 180.192 177.584 0.030 0.000 1.191 62 A CA 1.637 53.686 52.037 0.021 0.000 0.623 62 A CB -0.815 18.186 19.000 0.003 0.000 0.826 62 A HN 0.168 nan 8.150 nan 0.000 0.444 63 V N -0.107 119.831 119.914 0.040 0.000 2.379 63 V HA -0.210 3.914 4.120 0.006 0.000 0.245 63 V C 2.633 178.788 176.094 0.103 0.000 1.044 63 V CA 2.112 64.447 62.300 0.058 0.000 1.036 63 V CB -0.813 31.043 31.823 0.054 0.000 0.664 63 V HN 0.644 nan 8.190 nan 0.000 0.453 64 R N 0.452 121.003 120.500 0.085 0.000 2.080 64 R HA -0.215 4.129 4.340 0.006 0.000 0.236 64 R C 2.314 178.650 176.300 0.059 0.000 1.137 64 R CA 1.927 58.070 56.100 0.071 0.000 0.943 64 R CB -0.547 29.786 30.300 0.055 0.000 0.846 64 R HN 0.473 nan 8.270 nan 0.000 0.431 65 A N 0.484 123.333 122.820 0.049 0.000 1.978 65 A HA -0.197 4.127 4.320 0.006 0.000 0.220 65 A C 2.122 179.731 177.584 0.042 0.000 1.170 65 A CA 2.035 54.095 52.037 0.038 0.000 0.636 65 A CB -0.679 18.339 19.000 0.030 0.000 0.810 65 A HN 0.647 nan 8.150 nan 0.000 0.448 66 S N -1.622 114.111 115.700 0.054 0.000 2.474 66 S HA 0.287 4.761 4.470 0.006 0.000 0.235 66 S C 1.452 176.102 174.600 0.083 0.000 0.997 66 S CA 1.309 59.545 58.200 0.061 0.000 0.949 66 S CB -0.501 62.733 63.200 0.057 0.000 0.766 66 S HN 2.038 nan 8.310 nan 0.000 0.517 67 G N 0.188 109.040 108.800 0.088 0.000 2.131 67 G HA2 -0.219 3.745 3.960 0.006 0.000 0.223 67 G HA3 -0.219 3.745 3.960 0.006 0.000 0.223 67 G C -0.271 174.686 174.900 0.094 0.000 0.990 67 G CA -0.013 45.128 45.100 0.068 0.000 0.671 67 G HN 0.639 nan 8.290 nan 0.000 0.521 68 F N 1.169 121.108 119.950 -0.018 0.000 2.420 68 F HA 0.575 5.106 4.527 0.006 0.000 0.342 68 F C 1.020 176.795 175.800 -0.041 0.000 1.113 68 F CA 0.236 58.222 58.000 -0.024 0.000 1.059 68 F CB 1.465 40.458 39.000 -0.013 0.000 1.128 68 F HN 1.306 nan 8.300 nan 0.000 0.475 69 A N 3.961 126.437 122.820 -0.574 0.000 2.748 69 A HA -0.302 4.022 4.320 0.006 0.000 0.297 69 A C 1.593 179.074 177.584 -0.172 0.000 1.508 69 A CA 1.468 53.277 52.037 -0.381 0.000 0.799 69 A CB -2.336 16.488 19.000 -0.294 0.000 1.011 69 A HN 0.965 nan 8.150 nan 0.000 0.500 70 E N 0.170 120.295 120.200 -0.125 0.000 2.070 70 E HA -0.275 4.079 4.350 0.006 0.000 0.197 70 E C 2.384 178.939 176.600 -0.074 0.000 1.004 70 E CA 1.874 58.234 56.400 -0.066 0.000 0.805 70 E CB -0.221 29.451 29.700 -0.047 0.000 0.744 70 E HN 1.195 nan 8.360 nan 0.000 0.451 71 S N 0.942 116.582 115.700 -0.099 0.000 2.399 71 S HA -0.157 4.317 4.470 0.006 0.000 0.231 71 S C 2.061 176.598 174.600 -0.104 0.000 1.022 71 S CA 0.767 58.914 58.200 -0.089 0.000 0.983 71 S CB -0.346 62.791 63.200 -0.104 0.000 0.803 71 S HN 0.159 nan 8.310 nan 0.000 0.480 72 L N 1.149 122.274 121.223 -0.164 0.000 2.046 72 L HA 0.206 4.550 4.340 0.006 0.000 0.208 72 L C 1.183 177.982 176.870 -0.118 0.000 1.077 72 L CA 1.454 56.166 54.840 -0.214 0.000 0.747 72 L CB -0.428 41.442 42.059 -0.315 0.000 0.896 72 L HN 0.357 nan 8.230 nan 0.000 0.432 73 L N 0.992 122.131 121.223 -0.140 0.000 2.727 73 L HA 0.102 4.446 4.340 0.006 0.000 0.237 73 L C -0.175 176.727 176.870 0.054 0.000 1.370 73 L CA -0.450 54.330 54.840 -0.101 0.000 1.248 73 L CB -1.063 40.944 42.059 -0.086 0.000 1.556 73 L HN 0.140 nan 8.230 nan 0.000 0.420 74 D N 2.590 123.060 120.400 0.117 0.000 2.412 74 D HA 0.022 4.666 4.640 0.006 0.000 0.257 74 D C -1.184 175.165 176.300 0.083 0.000 1.217 74 D CA -1.662 52.408 54.000 0.117 0.000 0.897 74 D CB 1.373 42.298 40.800 0.209 0.000 1.132 74 D HN 0.080 nan 8.370 nan 0.000 0.493 75 P HA -0.092 nan 4.420 nan 0.000 0.222 75 P C 0.901 178.229 177.300 0.045 0.000 1.147 75 P CA 0.816 63.949 63.100 0.056 0.000 0.790 75 P CB 0.037 31.769 31.700 0.053 0.000 0.780 76 A N -0.459 122.387 122.820 0.044 0.000 2.178 76 A HA -0.096 4.228 4.320 0.006 0.000 0.218 76 A C 2.117 179.731 177.584 0.051 0.000 1.157 76 A CA 0.922 52.979 52.037 0.034 0.000 0.689 76 A CB -1.488 17.524 19.000 0.020 0.000 0.787 76 A HN 0.180 nan 8.150 nan 0.000 0.465 77 L N -0.586 120.634 121.223 -0.004 0.000 2.313 77 L HA -0.049 4.295 4.340 0.006 0.000 0.214 77 L C 0.466 177.382 176.870 0.076 0.000 1.119 77 L CA -0.087 54.728 54.840 -0.042 0.000 0.809 77 L CB -0.625 41.128 42.059 -0.511 0.000 0.933 77 L HN 0.388 nan 8.230 nan 0.000 0.449 78 N N 0.908 119.647 118.700 0.065 0.000 2.223 78 N HA -0.114 4.630 4.740 0.006 0.000 0.271 78 N C 0.722 176.308 175.510 0.127 0.000 1.315 78 N CA -0.077 53.062 53.050 0.149 0.000 0.835 78 N CB 0.480 39.031 38.487 0.107 0.000 1.066 78 N HN 0.178 nan 8.380 nan 0.000 0.486 79 R N 2.129 122.736 120.500 0.178 0.000 2.344 79 R HA 0.103 4.447 4.340 0.006 0.000 0.209 79 R C 1.643 177.976 176.300 0.055 0.000 0.886 79 R CA 0.172 56.270 56.100 -0.004 0.000 1.040 79 R CB -0.362 29.786 30.300 -0.253 0.000 1.114 79 R HN 0.570 nan 8.270 nan 0.000 0.547 80 A N 1.968 124.864 122.820 0.125 0.000 1.883 80 A HA -0.242 4.082 4.320 0.006 0.000 0.217 80 A C 2.369 180.131 177.584 0.298 0.000 1.186 80 A CA 2.495 54.629 52.037 0.163 0.000 0.624 80 A CB -0.626 18.401 19.000 0.046 0.000 0.822 80 A HN 0.413 nan 8.150 nan 0.000 0.444 81 E N -0.839 119.484 120.200 0.205 0.000 2.072 81 E HA -0.041 4.313 4.350 0.006 0.000 0.191 81 E C 2.078 178.763 176.600 0.142 0.000 0.985 81 E CA 1.448 57.966 56.400 0.196 0.000 0.801 81 E CB -1.202 28.577 29.700 0.131 0.000 0.750 81 E HN 0.384 nan 8.360 nan 0.000 0.452 82 V N 0.263 120.228 119.914 0.085 0.000 2.392 82 V HA -0.205 3.919 4.120 0.006 0.000 0.249 82 V C 2.587 178.705 176.094 0.040 0.000 1.059 82 V CA 1.765 64.088 62.300 0.038 0.000 1.051 82 V CB -0.303 31.500 31.823 -0.032 0.000 0.658 82 V HN 0.520 nan 8.190 nan 0.000 0.455 83 L N 0.597 121.861 121.223 0.069 0.000 2.027 83 L HA -0.021 4.323 4.340 0.006 0.000 0.206 83 L C 2.549 179.352 176.870 -0.112 0.000 1.074 83 L CA 2.279 57.115 54.840 -0.007 0.000 0.745 83 L CB -1.291 40.787 42.059 0.030 0.000 0.898 83 L HN 0.255 nan 8.230 nan 0.000 0.433 84 A N -0.459 122.371 122.820 0.017 0.000 1.927 84 A HA -0.276 4.048 4.320 0.006 0.000 0.220 84 A C 2.422 180.024 177.584 0.031 0.000 1.185 84 A CA 2.065 54.083 52.037 -0.031 0.000 0.639 84 A CB -0.571 18.549 19.000 0.200 0.000 0.820 84 A HN 0.499 nan 8.150 nan 0.000 0.451 85 R N -0.757 119.766 120.500 0.038 0.000 2.092 85 R HA -0.099 4.244 4.340 0.006 0.000 0.231 85 R C 1.568 177.857 176.300 -0.020 0.000 1.119 85 R CA 1.297 57.417 56.100 0.034 0.000 0.970 85 R CB -0.407 29.917 30.300 0.040 0.000 0.864 85 R HN 0.487 nan 8.270 nan 0.000 0.440 86 D N 0.917 121.278 120.400 -0.065 0.000 2.117 86 D HA -0.127 4.517 4.640 0.006 0.000 0.197 86 D C 1.970 178.149 176.300 -0.201 0.000 0.987 86 D CA 1.063 55.011 54.000 -0.086 0.000 0.829 86 D CB -0.125 40.629 40.800 -0.077 0.000 0.961 86 D HN 0.161 nan 8.370 nan 0.000 0.460 87 L N 0.681 121.652 121.223 -0.419 0.000 2.141 87 L HA -0.136 4.208 4.340 0.006 0.000 0.209 87 L C 1.910 178.491 176.870 -0.482 0.000 1.094 87 L CA 0.784 55.161 54.840 -0.772 0.000 0.763 87 L CB -0.239 40.764 42.059 -1.760 0.000 0.908 87 L HN -0.094 nan 8.230 nan 0.000 0.437 88 D N 0.531 120.893 120.400 -0.064 0.000 2.123 88 D HA -0.178 4.466 4.640 0.006 0.000 0.196 88 D C 2.190 178.519 176.300 0.049 0.000 0.992 88 D CA 1.324 55.427 54.000 0.172 0.000 0.833 88 D CB 0.022 40.922 40.800 0.167 0.000 0.954 88 D HN 0.297 nan 8.370 nan 0.000 0.455 89 K N -0.025 120.373 120.400 -0.004 0.000 2.062 89 K HA 0.038 4.362 4.320 0.006 0.000 0.205 89 K C 2.370 178.966 176.600 -0.007 0.000 1.051 89 K CA 0.365 56.654 56.287 0.004 0.000 0.941 89 K CB -0.044 32.462 32.500 0.011 0.000 0.719 89 K HN 0.103 nan 8.250 nan 0.000 0.440 90 L N 1.358 122.552 121.223 -0.048 0.000 2.017 90 L HA -0.201 4.143 4.340 0.006 0.000 0.208 90 L C 1.925 178.765 176.870 -0.049 0.000 1.073 90 L CA 1.115 55.927 54.840 -0.046 0.000 0.745 90 L CB -0.438 41.556 42.059 -0.108 0.000 0.894 90 L HN 0.248 nan 8.230 nan 0.000 0.432 91 N N -0.340 118.313 118.700 -0.079 0.000 2.409 91 N HA -0.045 4.699 4.740 0.006 0.000 0.179 91 N C 1.505 177.039 175.510 0.040 0.000 1.032 91 N CA 1.180 54.225 53.050 -0.008 0.000 0.898 91 N CB 0.467 38.977 38.487 0.038 0.000 0.971 91 N HN 0.477 nan 8.380 nan 0.000 0.441 92 G N 0.491 109.317 108.800 0.042 0.000 2.176 92 G HA2 -0.271 3.693 3.960 0.006 0.000 0.253 92 G HA3 -0.271 3.693 3.960 0.006 0.000 0.253 92 G C 0.126 175.056 174.900 0.051 0.000 0.979 92 G CA 0.766 45.891 45.100 0.040 0.000 0.641 92 G HN 0.717 nan 8.290 nan 0.000 0.530 93 S N -2.352 113.400 115.700 0.087 0.000 2.636 93 S HA 0.686 5.160 4.470 0.006 0.000 0.268 93 S C 0.752 175.412 174.600 0.099 0.000 1.159 93 S CA 0.735 58.974 58.200 0.065 0.000 0.815 93 S CB 0.977 64.194 63.200 0.028 0.000 1.130 93 S HN 0.728 nan 8.310 nan 0.000 0.471 94 S N 0.715 116.390 115.700 -0.042 0.000 2.561 94 S HA 0.004 4.478 4.470 0.006 0.000 0.225 94 S C 1.598 175.936 174.600 -0.437 0.000 0.977 94 S CA 0.931 58.975 58.200 -0.261 0.000 0.926 94 S CB -0.659 62.394 63.200 -0.245 0.000 0.769 94 S HN 0.875 nan 8.310 nan 0.000 0.533 95 E N 2.909 123.000 120.200 -0.181 0.000 2.164 95 E HA -0.259 4.095 4.350 0.006 0.000 0.206 95 E C 1.796 178.294 176.600 -0.170 0.000 1.032 95 E CA 1.891 58.211 56.400 -0.133 0.000 0.832 95 E CB -1.292 28.397 29.700 -0.017 0.000 0.742 95 E HN 0.854 nan 8.360 nan 0.000 0.460 96 W N 1.107 122.330 121.300 -0.129 0.000 2.392 96 W HA -0.012 4.650 4.660 0.004 0.000 0.279 96 W C 1.583 177.995 176.519 -0.178 0.000 1.225 96 W CA 0.934 58.190 57.345 -0.149 0.000 1.233 96 W CB -0.732 28.617 29.460 -0.184 0.000 1.122 96 W HN 0.025 nan 8.180 nan 0.000 0.561 97 R N 1.154 121.035 120.500 -1.031 0.000 2.159 97 R HA -0.140 4.204 4.340 0.006 0.000 0.237 97 R C 2.519 178.607 176.300 -0.354 0.000 1.131 97 R CA 2.254 57.760 56.100 -0.990 0.000 0.982 97 R CB -0.279 29.322 30.300 -1.166 0.000 0.868 97 R HN 0.317 nan 8.270 nan 0.000 0.453 98 S N -0.748 114.802 115.700 -0.250 0.000 2.505 98 S HA 0.040 4.514 4.470 0.006 0.000 0.216 98 S C 1.813 176.385 174.600 -0.045 0.000 1.018 98 S CA -0.390 57.739 58.200 -0.117 0.000 0.911 98 S CB 0.315 63.444 63.200 -0.118 0.000 0.818 98 S HN 0.219 nan 8.310 nan 0.000 0.497 99 R N 1.806 122.292 120.500 -0.023 0.000 2.075 99 R HA 0.184 4.528 4.340 0.006 0.000 0.226 99 R C 1.113 177.443 176.300 0.050 0.000 1.114 99 R CA 0.962 57.074 56.100 0.021 0.000 0.972 99 R CB -0.552 29.773 30.300 0.041 0.000 0.869 99 R HN 0.676 nan 8.270 nan 0.000 0.437 100 I N -0.477 120.149 120.570 0.093 0.000 2.696 100 I HA 0.260 4.434 4.170 0.006 0.000 0.284 100 I C -0.422 175.758 176.117 0.106 0.000 1.129 100 I CA -0.060 61.311 61.300 0.118 0.000 1.410 100 I CB 1.560 39.676 38.000 0.194 0.000 1.399 100 I HN -0.088 nan 8.210 nan 0.000 0.579 101 T N 3.913 118.518 114.554 0.084 0.000 2.923 101 T HA 0.637 4.991 4.350 0.006 0.000 0.311 101 T C -0.618 174.117 174.700 0.057 0.000 1.183 101 T CA -0.312 61.828 62.100 0.067 0.000 1.020 101 T CB 1.357 70.251 68.868 0.042 0.000 1.165 101 T HN 0.988 nan 8.240 nan 0.000 0.482 102 A N 2.913 125.762 122.820 0.048 0.000 2.488 102 A HA 0.548 4.872 4.320 0.006 0.000 0.249 102 A C 0.928 178.530 177.584 0.029 0.000 1.083 102 A CA 0.088 52.149 52.037 0.039 0.000 0.768 102 A CB -0.249 18.765 19.000 0.023 0.000 1.017 102 A HN 1.153 nan 8.150 nan 0.000 0.496 103 S N 2.896 118.614 115.700 0.031 0.000 2.589 103 S HA 0.274 4.747 4.470 0.006 0.000 0.265 103 S C -1.685 172.927 174.600 0.020 0.000 1.342 103 S CA -0.497 57.715 58.200 0.019 0.000 1.005 103 S CB 0.259 63.465 63.200 0.010 0.000 0.909 103 S HN 0.450 nan 8.310 nan 0.000 0.555 104 P HA -0.056 nan 4.420 nan 0.000 0.216 104 P C 1.491 178.807 177.300 0.027 0.000 1.153 104 P CA 2.037 65.148 63.100 0.017 0.000 0.858 104 P CB -0.273 31.435 31.700 0.014 0.000 0.789 105 A N -0.868 121.969 122.820 0.028 0.000 1.929 105 A HA -0.101 4.223 4.320 0.006 0.000 0.216 105 A C 2.298 179.913 177.584 0.051 0.000 1.176 105 A CA 1.421 53.487 52.037 0.048 0.000 0.628 105 A CB -1.556 17.454 19.000 0.016 0.000 0.816 105 A HN 0.029 nan 8.150 nan 0.000 0.444 106 V N 0.359 120.309 119.914 0.060 0.000 2.358 106 V HA -0.252 3.872 4.120 0.006 0.000 0.246 106 V C 2.390 178.487 176.094 0.005 0.000 1.047 106 V CA 1.813 64.167 62.300 0.090 0.000 1.035 106 V CB -0.696 31.210 31.823 0.138 0.000 0.658 106 V HN 0.567 nan 8.190 nan 0.000 0.452 107 I N 0.312 120.881 120.570 -0.002 0.000 2.151 107 I HA -0.299 3.875 4.170 0.006 0.000 0.243 107 I C 2.317 178.397 176.117 -0.062 0.000 1.080 107 I CA 1.891 63.174 61.300 -0.029 0.000 1.339 107 I CB -0.502 37.493 38.000 -0.009 0.000 1.039 107 I HN 0.343 nan 8.210 nan 0.000 0.409 108 D N -0.238 120.138 120.400 -0.041 0.000 2.117 108 D HA -0.208 4.436 4.640 0.006 0.000 0.198 108 D C 1.947 178.024 176.300 -0.371 0.000 0.982 108 D CA 1.157 55.120 54.000 -0.061 0.000 0.828 108 D CB -0.353 40.528 40.800 0.135 0.000 0.967 108 D HN 0.303 nan 8.370 nan 0.000 0.464 109 Y N 1.946 121.821 120.300 -0.709 0.000 2.114 109 Y HA -0.176 4.377 4.550 0.006 0.000 0.284 109 Y C 2.279 177.780 175.900 -0.665 0.000 1.143 109 Y CA 0.616 58.027 58.100 -1.149 0.000 1.135 109 Y CB -0.724 37.277 38.460 -0.764 0.000 0.980 109 Y HN -0.210 nan 8.280 nan 0.000 0.499 110 V N 1.300 121.003 119.914 -0.351 0.000 2.332 110 V HA -0.352 3.772 4.120 0.006 0.000 0.248 110 V C 2.229 178.175 176.094 -0.247 0.000 1.055 110 V CA 2.131 64.240 62.300 -0.317 0.000 1.038 110 V CB -0.792 30.906 31.823 -0.209 0.000 0.651 110 V HN 0.399 nan 8.190 nan 0.000 0.450 111 N N 0.182 118.766 118.700 -0.193 0.000 2.104 111 N HA -0.192 4.552 4.740 0.006 0.000 0.190 111 N C 1.951 177.381 175.510 -0.134 0.000 1.024 111 N CA 1.457 54.428 53.050 -0.131 0.000 0.853 111 N CB -0.508 37.934 38.487 -0.076 0.000 1.008 111 N HN 0.340 nan 8.380 nan 0.000 0.424 112 R N 1.164 121.554 120.500 -0.184 0.000 2.081 112 R HA 0.080 4.424 4.340 0.006 0.000 0.235 112 R C 2.099 178.280 176.300 -0.199 0.000 1.131 112 R CA 1.017 57.040 56.100 -0.129 0.000 0.960 112 R CB -0.802 29.450 30.300 -0.080 0.000 0.856 112 R HN 0.244 nan 8.270 nan 0.000 0.436 113 L N 0.085 121.119 121.223 -0.315 0.000 2.131 113 L HA -0.130 4.214 4.340 0.006 0.000 0.210 113 L C 2.234 178.978 176.870 -0.210 0.000 1.092 113 L CA 1.623 56.258 54.840 -0.342 0.000 0.759 113 L CB -0.383 41.424 42.059 -0.420 0.000 0.903 113 L HN 0.326 nan 8.230 nan 0.000 0.435 114 E N -0.355 119.741 120.200 -0.173 0.000 2.152 114 E HA -0.241 4.113 4.350 0.006 0.000 0.192 114 E C 2.021 178.570 176.600 -0.084 0.000 0.983 114 E CA 0.855 57.184 56.400 -0.118 0.000 0.818 114 E CB 0.082 29.718 29.700 -0.106 0.000 0.758 114 E HN 0.453 nan 8.360 nan 0.000 0.467 115 E N 0.992 121.146 120.200 -0.076 0.000 2.072 115 E HA -0.180 4.173 4.350 0.006 0.000 0.191 115 E C 2.065 178.642 176.600 -0.038 0.000 0.985 115 E CA 0.754 57.129 56.400 -0.042 0.000 0.801 115 E CB 0.014 29.702 29.700 -0.020 0.000 0.750 115 E HN 0.202 nan 8.360 nan 0.000 0.452 116 I N 0.814 121.351 120.570 -0.056 0.000 2.226 116 I HA -0.282 3.892 4.170 0.006 0.000 0.245 116 I C 2.902 178.989 176.117 -0.050 0.000 1.100 116 I CA 1.098 62.370 61.300 -0.047 0.000 1.374 116 I CB -0.360 37.591 38.000 -0.082 0.000 1.057 116 I HN 0.148 nan 8.210 nan 0.000 0.413 117 R N 1.036 121.498 120.500 -0.064 0.000 2.094 117 R HA -0.231 4.113 4.340 0.006 0.000 0.239 117 R C 1.749 178.026 176.300 -0.038 0.000 1.137 117 R CA 2.371 58.441 56.100 -0.049 0.000 0.943 117 R CB -0.247 30.018 30.300 -0.059 0.000 0.850 117 R HN 0.300 nan 8.270 nan 0.000 0.433 118 D N -0.376 120.001 120.400 -0.039 0.000 2.224 118 D HA -0.064 4.580 4.640 0.006 0.000 0.205 118 D C 0.989 177.272 176.300 -0.027 0.000 0.965 118 D CA 1.012 54.994 54.000 -0.030 0.000 0.852 118 D CB -0.232 40.550 40.800 -0.029 0.000 0.947 118 D HN 0.431 nan 8.370 nan 0.000 0.494 119 N N -0.230 118.453 118.700 -0.028 0.000 2.398 119 N HA 0.018 4.762 4.740 0.006 0.000 0.188 119 N C -0.221 175.264 175.510 -0.043 0.000 1.122 119 N CA -0.102 52.930 53.050 -0.030 0.000 0.866 119 N CB 0.973 39.448 38.487 -0.021 0.000 0.970 119 N HN -0.219 nan 8.380 nan 0.000 0.462 120 V N 1.624 121.512 119.914 -0.044 0.000 5.726 120 V HA -0.229 3.895 4.120 0.006 0.000 0.260 120 V C -0.287 175.744 176.094 -0.105 0.000 0.657 120 V CA 0.841 63.106 62.300 -0.058 0.000 0.584 120 V CB -1.593 30.203 31.823 -0.044 0.000 0.241 120 V HN 0.427 nan 8.190 nan 0.000 0.652 121 D N 1.433 121.779 120.400 -0.090 0.000 2.453 121 D HA 0.423 5.067 4.640 0.006 0.000 0.223 121 D C 1.371 177.552 176.300 -0.199 0.000 1.183 121 D CA 0.719 54.657 54.000 -0.103 0.000 0.933 121 D CB 1.136 41.949 40.800 0.021 0.000 1.038 121 D HN 0.371 nan 8.370 nan 0.000 0.513 122 G N 4.488 112.984 108.800 -0.506 0.000 2.514 122 G HA2 -0.221 3.743 3.960 0.006 0.000 0.217 122 G HA3 -0.221 3.743 3.960 0.006 0.000 0.217 122 G C -0.763 173.838 174.900 -0.498 0.000 1.198 122 G CA 0.444 44.965 45.100 -0.966 0.000 0.780 122 G HN 0.430 nan 8.290 nan 0.000 0.565 123 P HA -0.096 nan 4.420 nan 0.000 0.215 123 P C 2.233 179.579 177.300 0.078 0.000 1.157 123 P CA 2.271 65.401 63.100 0.051 0.000 0.874 123 P CB -0.192 31.596 31.700 0.148 0.000 0.790 124 A N -0.324 122.538 122.820 0.070 0.000 1.930 124 A HA -0.153 4.171 4.320 0.006 0.000 0.217 124 A C 2.150 179.846 177.584 0.187 0.000 1.175 124 A CA 1.137 53.206 52.037 0.053 0.000 0.627 124 A CB -1.671 17.350 19.000 0.035 0.000 0.815 124 A HN 0.136 nan 8.150 nan 0.000 0.443 125 L N 0.359 121.655 121.223 0.122 0.000 2.012 125 L HA -0.137 4.207 4.340 0.006 0.000 0.210 125 L C 2.376 179.401 176.870 0.259 0.000 1.073 125 L CA 2.223 57.164 54.840 0.168 0.000 0.748 125 L CB -0.907 41.207 42.059 0.092 0.000 0.891 125 L HN 0.261 nan 8.230 nan 0.000 0.431 126 V N 0.754 120.801 119.914 0.222 0.000 2.392 126 V HA -0.287 3.836 4.120 0.006 0.000 0.249 126 V C 3.022 179.295 176.094 0.298 0.000 1.059 126 V CA 1.543 63.998 62.300 0.258 0.000 1.051 126 V CB -1.181 30.779 31.823 0.229 0.000 0.658 126 V HN 0.609 nan 8.190 nan 0.000 0.455 127 A N -0.869 122.074 122.820 0.205 0.000 1.865 127 A HA -0.274 4.050 4.320 0.006 0.000 0.217 127 A C 2.135 179.787 177.584 0.113 0.000 1.191 127 A CA 1.996 54.111 52.037 0.129 0.000 0.623 127 A CB -0.859 18.136 19.000 -0.009 0.000 0.826 127 A HN 0.665 nan 8.150 nan 0.000 0.444 128 H N -1.832 117.322 119.070 0.139 0.000 2.387 128 H HA -0.147 4.412 4.556 0.006 0.000 0.299 128 H C 2.102 177.504 175.328 0.123 0.000 1.090 128 H CA 1.670 57.770 56.048 0.086 0.000 1.332 128 H CB -0.360 29.449 29.762 0.078 0.000 1.386 128 H HN 0.694 nan 8.280 nan 0.000 0.516 129 H N 0.138 119.394 119.070 0.309 0.000 2.321 129 H HA -0.181 4.379 4.556 0.007 0.000 0.300 129 H C 2.244 177.833 175.328 0.435 0.000 1.087 129 H CA 1.824 58.146 56.048 0.458 0.000 1.319 129 H CB -0.189 29.867 29.762 0.490 0.000 1.379 129 H HN 0.342 nan 8.280 nan 0.000 0.501 130 Y N 1.261 121.801 120.300 0.399 0.000 2.089 130 Y HA -0.221 4.333 4.550 0.007 0.000 0.282 130 Y C 2.607 178.517 175.900 0.017 0.000 1.139 130 Y CA 1.784 60.053 58.100 0.282 0.000 1.123 130 Y CB -0.765 37.859 38.460 0.273 0.000 0.980 130 Y HN -0.059 nan 8.280 nan 0.000 0.493 131 V N 1.245 121.007 119.914 -0.253 0.000 2.252 131 V HA -0.356 3.768 4.120 0.006 0.000 0.249 131 V C 2.635 178.445 176.094 -0.474 0.000 1.056 131 V CA 2.390 64.291 62.300 -0.664 0.000 1.022 131 V CB -0.646 30.643 31.823 -0.889 0.000 0.641 131 V HN 0.354 nan 8.190 nan 0.000 0.445 132 R N -1.147 119.160 120.500 -0.322 0.000 2.052 132 R HA -0.041 4.303 4.340 0.006 0.000 0.226 132 R C 2.193 178.383 176.300 -0.182 0.000 1.145 132 R CA 1.649 57.587 56.100 -0.271 0.000 0.952 132 R CB -0.985 29.023 30.300 -0.487 0.000 0.847 132 R HN 0.581 nan 8.270 nan 0.000 0.431 133 Y N 0.257 120.505 120.300 -0.087 0.000 2.337 133 Y HA -0.067 4.488 4.550 0.007 0.000 0.293 133 Y C 2.088 177.840 175.900 -0.246 0.000 1.123 133 Y CA 0.424 58.445 58.100 -0.132 0.000 1.201 133 Y CB -0.396 37.883 38.460 -0.301 0.000 1.011 133 Y HN -0.051 nan 8.280 nan 0.000 0.545 134 L N -0.234 120.859 121.223 -0.218 0.000 2.217 134 L HA 0.060 4.404 4.340 0.006 0.000 0.211 134 L C 2.318 179.109 176.870 -0.131 0.000 1.107 134 L CA 1.633 56.300 54.840 -0.288 0.000 0.783 134 L CB -1.112 40.702 42.059 -0.409 0.000 0.919 134 L HN 0.195 nan 8.230 nan 0.000 0.442 135 G N -1.014 107.726 108.800 -0.101 0.000 2.418 135 G HA2 -0.255 3.709 3.960 0.006 0.000 0.217 135 G HA3 -0.255 3.709 3.960 0.006 0.000 0.217 135 G C 1.256 176.252 174.900 0.159 0.000 1.158 135 G CA 0.827 45.959 45.100 0.052 0.000 0.771 135 G HN 0.375 nan 8.290 nan 0.000 0.545 136 D N 0.710 121.218 120.400 0.181 0.000 2.097 136 D HA -0.071 4.573 4.640 0.006 0.000 0.195 136 D C 2.659 179.110 176.300 0.251 0.000 0.989 136 D CA 0.580 54.740 54.000 0.266 0.000 0.827 136 D CB -0.405 40.560 40.800 0.275 0.000 0.966 136 D HN 0.299 nan 8.370 nan 0.000 0.456 137 L N 0.535 121.807 121.223 0.083 0.000 2.131 137 L HA -0.133 4.211 4.340 0.006 0.000 0.210 137 L C 2.459 179.366 176.870 0.061 0.000 1.092 137 L CA 0.894 55.720 54.840 -0.023 0.000 0.759 137 L CB -0.204 41.727 42.059 -0.214 0.000 0.903 137 L HN -0.073 nan 8.230 nan 0.000 0.435 138 S N -0.751 114.995 115.700 0.076 0.000 2.387 138 S HA 0.039 4.513 4.470 0.006 0.000 0.221 138 S C 1.698 176.369 174.600 0.119 0.000 1.041 138 S CA 1.056 59.310 58.200 0.090 0.000 0.959 138 S CB 0.114 63.368 63.200 0.090 0.000 0.843 138 S HN 0.535 nan 8.310 nan 0.000 0.488 139 G N 0.025 108.920 108.800 0.158 0.000 3.228 139 G HA2 0.371 4.335 3.960 0.006 0.000 0.245 139 G HA3 0.371 4.335 3.960 0.006 0.000 0.245 139 G C 1.105 176.120 174.900 0.191 0.000 1.051 139 G CA 0.415 45.612 45.100 0.161 0.000 0.809 139 G HN 0.483 nan 8.290 nan 0.000 0.531 140 G N 0.938 109.899 108.800 0.268 0.000 2.418 140 G HA2 -0.200 3.764 3.960 0.006 0.000 0.217 140 G HA3 -0.200 3.764 3.960 0.006 0.000 0.217 140 G C 1.668 176.659 174.900 0.151 0.000 1.158 140 G CA 1.015 46.361 45.100 0.409 0.000 0.771 140 G HN 0.361 nan 8.290 nan 0.000 0.545 141 Q N 0.048 119.921 119.800 0.122 0.000 2.124 141 Q HA -0.021 4.323 4.340 0.006 0.000 0.202 141 Q C 2.895 178.870 176.000 -0.042 0.000 0.977 141 Q CA 0.857 56.682 55.803 0.037 0.000 0.850 141 Q CB -0.629 28.147 28.738 0.062 0.000 0.901 141 Q HN 0.362 nan 8.270 nan 0.000 0.429 142 V N 0.219 120.122 119.914 -0.017 0.000 2.295 142 V HA -0.253 3.871 4.120 0.006 0.000 0.246 142 V C 2.078 178.106 176.094 -0.111 0.000 1.049 142 V CA 1.688 63.961 62.300 -0.044 0.000 1.024 142 V CB -0.513 31.313 31.823 0.005 0.000 0.648 142 V HN 0.322 nan 8.190 nan 0.000 0.447 143 I N 0.386 120.877 120.570 -0.131 0.000 2.202 143 I HA -0.220 3.953 4.170 0.006 0.000 0.242 143 I C 2.714 178.557 176.117 -0.456 0.000 1.091 143 I CA 1.459 62.622 61.300 -0.228 0.000 1.368 143 I CB -0.675 37.246 38.000 -0.131 0.000 1.058 143 I HN 0.274 nan 8.210 nan 0.000 0.410 144 A N 0.854 123.267 122.820 -0.678 0.000 1.892 144 A HA -0.305 4.019 4.320 0.006 0.000 0.218 144 A C 2.338 179.736 177.584 -0.310 0.000 1.188 144 A CA 2.235 53.942 52.037 -0.549 0.000 0.631 144 A CB -0.620 18.175 19.000 -0.342 0.000 0.822 144 A HN 0.291 nan 8.150 nan 0.000 0.447 145 R N -0.729 119.632 120.500 -0.231 0.000 2.083 145 R HA -0.104 4.240 4.340 0.006 0.000 0.237 145 R C 1.996 178.140 176.300 -0.260 0.000 1.137 145 R CA 2.134 58.116 56.100 -0.198 0.000 0.951 145 R CB -0.592 29.619 30.300 -0.149 0.000 0.851 145 R HN 0.447 nan 8.270 nan 0.000 0.434 146 M N -0.376 119.061 119.600 -0.271 0.000 2.213 146 M HA -0.093 4.391 4.480 0.006 0.000 0.263 146 M C 1.826 177.913 176.300 -0.356 0.000 1.062 146 M CA 1.365 56.465 55.300 -0.333 0.000 1.105 146 M CB -0.680 31.815 32.600 -0.175 0.000 1.385 146 M HN 0.149 nan 8.290 nan 0.000 0.417 147 M N -0.357 119.052 119.600 -0.318 0.000 2.254 147 M HA -0.110 4.374 4.480 0.006 0.000 0.265 147 M C 1.996 178.151 176.300 -0.243 0.000 1.066 147 M CA 1.347 56.464 55.300 -0.306 0.000 1.123 147 M CB -1.259 30.945 32.600 -0.659 0.000 1.388 147 M HN 0.372 nan 8.290 nan 0.000 0.425 148 Q N -0.368 119.286 119.800 -0.242 0.000 2.083 148 Q HA -0.121 4.223 4.340 0.006 0.000 0.198 148 Q C 2.220 178.093 176.000 -0.212 0.000 0.969 148 Q CA 1.101 56.797 55.803 -0.177 0.000 0.838 148 Q CB -0.265 28.386 28.738 -0.145 0.000 0.900 148 Q HN 0.474 nan 8.270 nan 0.000 0.436 149 R N 0.005 120.316 120.500 -0.316 0.000 2.083 149 R HA -0.188 4.156 4.340 0.006 0.000 0.237 149 R C 1.876 177.941 176.300 -0.392 0.000 1.137 149 R CA 1.584 57.453 56.100 -0.385 0.000 0.951 149 R CB 0.028 29.992 30.300 -0.561 0.000 0.851 149 R HN 0.352 nan 8.270 nan 0.000 0.434 150 H N -1.809 116.991 119.070 -0.451 0.000 2.451 150 H HA 0.032 4.592 4.556 0.007 0.000 0.294 150 H C 0.741 175.677 175.328 -0.654 0.000 1.028 150 H CA 1.088 56.709 56.048 -0.711 0.000 1.349 150 H CB 0.221 29.186 29.762 -1.328 0.000 1.444 150 H HN 0.352 nan 8.280 nan 0.000 0.538 151 Y N -0.987 119.326 120.300 0.023 0.000 2.557 151 Y HA 0.309 4.864 4.550 0.008 0.000 0.247 151 Y C 1.502 177.385 175.900 -0.027 0.000 1.164 151 Y CA -0.022 58.074 58.100 -0.006 0.000 1.218 151 Y CB 1.056 39.504 38.460 -0.020 0.000 1.210 151 Y HN 0.185 nan 8.280 nan 0.000 0.529 152 G N 1.360 110.177 108.800 0.029 0.000 2.225 152 G HA2 -0.293 3.671 3.960 0.006 0.000 0.267 152 G HA3 -0.293 3.671 3.960 0.006 0.000 0.267 152 G C -0.048 174.864 174.900 0.019 0.000 1.024 152 G CA 0.246 45.353 45.100 0.011 0.000 0.784 152 G HN 0.154 nan 8.290 nan 0.000 0.507 153 V N 0.942 120.861 119.914 0.008 0.000 2.572 153 V HA 0.222 4.345 4.120 0.006 0.000 0.291 153 V C 0.999 177.097 176.094 0.006 0.000 1.039 153 V CA -0.081 62.230 62.300 0.019 0.000 1.055 153 V CB 1.331 33.134 31.823 -0.033 0.000 0.969 153 V HN 0.510 nan 8.190 nan 0.000 0.482 154 D N 7.593 128.011 120.400 0.030 0.000 2.487 154 D HA 0.040 4.684 4.640 0.006 0.000 0.243 154 D C -1.421 174.893 176.300 0.023 0.000 1.154 154 D CA -1.463 52.549 54.000 0.021 0.000 0.876 154 D CB 1.503 42.320 40.800 0.029 0.000 1.161 154 D HN 0.234 nan 8.370 nan 0.000 0.478 155 P HA -0.133 nan 4.420 nan 0.000 0.219 155 P C 0.787 178.099 177.300 0.021 0.000 1.146 155 P CA 1.032 64.134 63.100 0.003 0.000 0.808 155 P CB 0.159 31.846 31.700 -0.022 0.000 0.779 156 E N -0.527 119.682 120.200 0.017 0.000 2.268 156 E HA -0.059 4.295 4.350 0.006 0.000 0.195 156 E C 1.442 178.070 176.600 0.047 0.000 0.995 156 E CA 0.843 57.256 56.400 0.021 0.000 0.836 156 E CB -0.281 29.426 29.700 0.013 0.000 0.763 156 E HN 0.202 nan 8.360 nan 0.000 0.491 157 A N 0.524 123.386 122.820 0.069 0.000 2.415 157 A HA 0.176 4.500 4.320 0.006 0.000 0.248 157 A C 1.134 178.831 177.584 0.189 0.000 1.299 157 A CA -0.071 52.027 52.037 0.101 0.000 0.899 157 A CB -0.012 19.050 19.000 0.102 0.000 0.997 157 A HN 0.082 nan 8.150 nan 0.000 0.506 158 L N -1.060 120.276 121.223 0.189 0.000 3.110 158 L HA 0.240 4.584 4.340 0.006 0.000 0.266 158 L C 1.950 178.971 176.870 0.251 0.000 1.257 158 L CA 0.096 55.130 54.840 0.323 0.000 1.038 158 L CB 0.407 42.634 42.059 0.281 0.000 1.395 158 L HN 0.386 nan 8.230 nan 0.000 0.566 159 G N 0.506 109.391 108.800 0.141 0.000 2.475 159 G HA2 -0.348 3.616 3.960 0.006 0.000 0.220 159 G HA3 -0.348 3.616 3.960 0.006 0.000 0.220 159 G C 1.357 176.247 174.900 -0.017 0.000 1.125 159 G CA 0.606 45.751 45.100 0.075 0.000 0.755 159 G HN 0.424 nan 8.290 nan 0.000 0.565 160 F N 0.764 120.594 119.950 -0.199 0.000 2.154 160 F HA -0.136 4.396 4.527 0.008 0.000 0.301 160 F C 1.902 177.331 175.800 -0.618 0.000 1.087 160 F CA 1.202 58.918 58.000 -0.474 0.000 1.274 160 F CB -0.080 38.553 39.000 -0.612 0.000 1.009 160 F HN 0.250 nan 8.300 nan 0.000 0.485 161 Y N -1.740 118.458 120.300 -0.171 0.000 2.461 161 Y HA 0.104 4.657 4.550 0.005 0.000 0.277 161 Y C 0.627 176.419 175.900 -0.180 0.000 1.182 161 Y CA 0.184 58.167 58.100 -0.195 0.000 1.276 161 Y CB -0.558 37.948 38.460 0.076 0.000 1.087 161 Y HN 0.040 nan 8.280 nan 0.000 0.519 162 H N -0.315 118.581 119.070 -0.289 0.000 2.505 162 H HA 0.262 4.822 4.556 0.006 0.000 0.338 162 H C -1.586 173.497 175.328 -0.408 0.000 1.057 162 H CA -0.944 54.985 56.048 -0.198 0.000 1.202 162 H CB 0.709 30.427 29.762 -0.075 0.000 1.466 162 H HN -0.021 nan 8.280 nan 0.000 0.499 163 F N 3.823 123.415 119.950 -0.598 0.000 2.303 163 F HA 0.205 4.736 4.527 0.007 0.000 0.368 163 F C 1.486 176.871 175.800 -0.692 0.000 1.105 163 F CA 0.138 57.809 58.000 -0.548 0.000 1.153 163 F CB 1.052 39.807 39.000 -0.408 0.000 1.362 163 F HN 0.850 nan 8.300 nan 0.000 0.511 164 E N 2.358 122.263 120.200 -0.493 0.000 2.070 164 E HA -0.178 4.176 4.350 0.006 0.000 0.197 164 E C 2.289 178.832 176.600 -0.095 0.000 1.004 164 E CA 1.372 57.630 56.400 -0.236 0.000 0.805 164 E CB -1.078 28.598 29.700 -0.039 0.000 0.744 164 E HN 0.753 nan 8.360 nan 0.000 0.451 165 G N -0.532 108.230 108.800 -0.064 0.000 2.776 165 G HA2 0.293 4.257 3.960 0.006 0.000 0.209 165 G HA3 0.293 4.257 3.960 0.006 0.000 0.209 165 G C 0.588 175.467 174.900 -0.036 0.000 1.145 165 G CA 0.450 45.535 45.100 -0.026 0.000 0.791 165 G HN 0.484 nan 8.290 nan 0.000 0.530 166 I N 0.386 120.909 120.570 -0.079 0.000 2.448 166 I HA 0.320 4.494 4.170 0.006 0.000 0.281 166 I C 1.207 177.306 176.117 -0.030 0.000 1.027 166 I CA -0.875 60.361 61.300 -0.106 0.000 1.111 166 I CB 1.893 39.679 38.000 -0.356 0.000 1.236 166 I HN 0.010 nan 8.210 nan 0.000 0.452 167 A N 5.014 127.849 122.820 0.025 0.000 1.845 167 A HA 0.024 4.348 4.320 0.006 0.000 0.215 167 A C 1.368 178.982 177.584 0.051 0.000 1.195 167 A CA 1.866 53.931 52.037 0.046 0.000 0.616 167 A CB -0.200 18.833 19.000 0.054 0.000 0.832 167 A HN 0.616 nan 8.150 nan 0.000 0.443 168 K N -0.401 120.036 120.400 0.062 0.000 2.502 168 K HA 0.704 5.028 4.320 0.006 0.000 0.254 168 K C 0.223 176.871 176.600 0.080 0.000 0.947 168 K CA -0.314 56.013 56.287 0.066 0.000 0.834 168 K CB 0.556 33.095 32.500 0.065 0.000 1.112 168 K HN 0.272 nan 8.250 nan 0.000 0.427 169 L N 0.499 121.757 121.223 0.058 0.000 2.191 169 L HA -0.158 4.186 4.340 0.006 0.000 0.212 169 L C 2.575 179.502 176.870 0.094 0.000 1.103 169 L CA 1.581 56.451 54.840 0.050 0.000 0.769 169 L CB 0.039 42.118 42.059 0.034 0.000 0.908 169 L HN 0.870 nan 8.230 nan 0.000 0.438 170 K N 0.334 120.785 120.400 0.084 0.000 1.991 170 K HA -0.111 4.213 4.320 0.006 0.000 0.207 170 K C 1.868 178.522 176.600 0.089 0.000 1.045 170 K CA 1.510 57.844 56.287 0.079 0.000 0.937 170 K CB -0.468 32.069 32.500 0.061 0.000 0.720 170 K HN -0.017 nan 8.250 nan 0.000 0.438 171 V N 0.745 120.711 119.914 0.086 0.000 2.324 171 V HA -0.283 3.841 4.120 0.006 0.000 0.250 171 V C 2.193 178.340 176.094 0.089 0.000 1.060 171 V CA 2.211 64.557 62.300 0.076 0.000 1.042 171 V CB -0.756 31.110 31.823 0.071 0.000 0.650 171 V HN 0.375 nan 8.190 nan 0.000 0.450 172 Y N 1.018 121.326 120.300 0.013 0.000 2.114 172 Y HA -0.237 4.317 4.550 0.007 0.000 0.284 172 Y C 2.600 178.529 175.900 0.049 0.000 1.143 172 Y CA 2.000 60.106 58.100 0.011 0.000 1.135 172 Y CB -0.153 38.282 38.460 -0.043 0.000 0.980 172 Y HN 0.142 nan 8.280 nan 0.000 0.499 173 K N -0.161 120.372 120.400 0.221 0.000 2.063 173 K HA -0.202 4.122 4.320 0.006 0.000 0.208 173 K C 1.648 178.328 176.600 0.133 0.000 1.048 173 K CA 1.668 58.052 56.287 0.162 0.000 0.928 173 K CB -0.247 32.323 32.500 0.115 0.000 0.713 173 K HN 0.350 nan 8.250 nan 0.000 0.442 174 D N 0.916 121.368 120.400 0.086 0.000 2.097 174 D HA -0.144 4.500 4.640 0.006 0.000 0.195 174 D C 1.819 178.136 176.300 0.028 0.000 0.989 174 D CA 1.193 55.230 54.000 0.062 0.000 0.827 174 D CB -0.111 40.716 40.800 0.044 0.000 0.966 174 D HN 0.283 nan 8.370 nan 0.000 0.456 175 E N -0.508 119.675 120.200 -0.029 0.000 2.110 175 E HA -0.193 4.161 4.350 0.006 0.000 0.193 175 E C 2.014 178.544 176.600 -0.117 0.000 0.988 175 E CA 0.485 56.826 56.400 -0.098 0.000 0.804 175 E CB -0.193 29.405 29.700 -0.170 0.000 0.745 175 E HN 0.358 nan 8.360 nan 0.000 0.458 176 Y N 1.944 122.105 120.300 -0.233 0.000 2.097 176 Y HA -0.273 4.281 4.550 0.007 0.000 0.282 176 Y C 2.319 178.209 175.900 -0.016 0.000 1.152 176 Y CA 1.881 59.900 58.100 -0.136 0.000 1.136 176 Y CB -0.040 38.387 38.460 -0.055 0.000 0.975 176 Y HN -0.144 nan 8.280 nan 0.000 0.498 177 R N -0.134 120.503 120.500 0.229 0.000 2.103 177 R HA -0.185 4.158 4.340 0.006 0.000 0.242 177 R C 2.101 178.407 176.300 0.010 0.000 1.142 177 R CA 1.553 57.745 56.100 0.153 0.000 0.960 177 R CB -0.300 30.099 30.300 0.165 0.000 0.858 177 R HN 0.343 nan 8.270 nan 0.000 0.439 178 E N 0.900 121.088 120.200 -0.021 0.000 2.110 178 E HA -0.165 4.188 4.350 0.006 0.000 0.193 178 E C 1.786 178.324 176.600 -0.103 0.000 0.988 178 E CA 1.248 57.616 56.400 -0.054 0.000 0.804 178 E CB -0.000 29.670 29.700 -0.049 0.000 0.745 178 E HN 0.329 nan 8.360 nan 0.000 0.458 179 K N 0.344 120.645 120.400 -0.164 0.000 2.057 179 K HA -0.073 4.251 4.320 0.006 0.000 0.207 179 K C 2.384 178.854 176.600 -0.217 0.000 1.049 179 K CA 0.829 56.986 56.287 -0.217 0.000 0.931 179 K CB -0.214 32.099 32.500 -0.311 0.000 0.714 179 K HN 0.073 nan 8.250 nan 0.000 0.440 180 L N 1.316 122.401 121.223 -0.230 0.000 1.990 180 L HA -0.270 4.074 4.340 0.006 0.000 0.213 180 L C 1.980 178.786 176.870 -0.107 0.000 1.072 180 L CA 1.197 55.940 54.840 -0.161 0.000 0.755 180 L CB -0.663 41.333 42.059 -0.105 0.000 0.889 180 L HN 0.242 nan 8.230 nan 0.000 0.432 181 N N 0.390 119.041 118.700 -0.081 0.000 2.272 181 N HA -0.178 4.566 4.740 0.006 0.000 0.185 181 N C 1.276 176.746 175.510 -0.067 0.000 1.014 181 N CA 1.336 54.351 53.050 -0.058 0.000 0.870 181 N CB -0.546 37.917 38.487 -0.039 0.000 0.975 181 N HN 0.501 nan 8.380 nan 0.000 0.433 182 N N -0.239 118.407 118.700 -0.089 0.000 2.336 182 N HA 0.135 4.879 4.740 0.006 0.000 0.189 182 N C -0.379 175.064 175.510 -0.112 0.000 1.113 182 N CA -0.210 52.785 53.050 -0.092 0.000 0.858 182 N CB 0.421 38.851 38.487 -0.095 0.000 0.970 182 N HN 0.095 nan 8.380 nan 0.000 0.471 183 L N 2.116 123.265 121.223 -0.123 0.000 2.418 183 L HA 0.142 4.486 4.340 0.006 0.000 0.274 183 L C 0.816 177.623 176.870 -0.105 0.000 1.135 183 L CA -0.253 54.497 54.840 -0.151 0.000 0.870 183 L CB 0.202 42.176 42.059 -0.142 0.000 1.154 183 L HN 0.248 nan 8.230 nan 0.000 0.462 184 E N 6.641 126.771 120.200 -0.117 0.000 2.166 184 E HA 0.513 4.866 4.350 0.006 0.000 0.279 184 E C -0.766 175.818 176.600 -0.026 0.000 1.095 184 E CA -0.194 56.167 56.400 -0.065 0.000 0.888 184 E CB 0.394 30.055 29.700 -0.066 0.000 1.041 184 E HN 0.551 nan 8.360 nan 0.000 0.414 185 L N 2.014 123.241 121.223 0.006 0.000 2.408 185 L HA 0.527 4.871 4.340 0.006 0.000 0.268 185 L C 0.729 177.624 176.870 0.041 0.000 0.986 185 L CA -1.168 53.704 54.840 0.053 0.000 0.820 185 L CB 2.526 44.627 42.059 0.070 0.000 1.303 185 L HN 0.648 nan 8.230 nan 0.000 0.411 186 S N -0.457 115.273 115.700 0.052 0.000 2.600 186 S HA 0.107 4.580 4.470 0.006 0.000 0.265 186 S C 0.524 175.145 174.600 0.035 0.000 1.325 186 S CA -0.491 57.730 58.200 0.035 0.000 1.002 186 S CB 0.986 64.205 63.200 0.031 0.000 0.921 186 S HN 0.634 nan 8.310 nan 0.000 0.554 187 D N 1.601 122.015 120.400 0.025 0.000 2.123 187 D HA -0.048 4.596 4.640 0.006 0.000 0.196 187 D C 2.459 178.779 176.300 0.034 0.000 0.992 187 D CA 2.081 56.096 54.000 0.025 0.000 0.833 187 D CB -0.985 39.825 40.800 0.017 0.000 0.954 187 D HN 0.900 nan 8.370 nan 0.000 0.455 188 E N 1.082 121.299 120.200 0.028 0.000 2.077 188 E HA -0.241 4.113 4.350 0.006 0.000 0.193 188 E C 1.989 178.623 176.600 0.056 0.000 0.989 188 E CA 1.504 57.921 56.400 0.028 0.000 0.800 188 E CB -0.952 28.748 29.700 0.000 0.000 0.746 188 E HN 0.454 nan 8.360 nan 0.000 0.452 189 Q N -1.003 118.833 119.800 0.061 0.000 2.084 189 Q HA -0.109 4.235 4.340 0.006 0.000 0.202 189 Q C 2.542 178.619 176.000 0.128 0.000 0.978 189 Q CA 1.483 57.349 55.803 0.105 0.000 0.844 189 Q CB -0.093 28.713 28.738 0.113 0.000 0.898 189 Q HN 0.513 nan 8.270 nan 0.000 0.426 190 R N 0.579 121.132 120.500 0.088 0.000 2.081 190 R HA -0.155 4.189 4.340 0.006 0.000 0.235 190 R C 1.814 178.150 176.300 0.060 0.000 1.131 190 R CA 1.215 57.353 56.100 0.064 0.000 0.960 190 R CB 0.149 30.472 30.300 0.038 0.000 0.856 190 R HN 0.164 nan 8.270 nan 0.000 0.436 191 E N -0.361 119.880 120.200 0.067 0.000 2.106 191 E HA -0.202 4.152 4.350 0.006 0.000 0.192 191 E C 1.795 178.448 176.600 0.089 0.000 0.984 191 E CA 1.209 57.646 56.400 0.063 0.000 0.806 191 E CB -0.423 29.310 29.700 0.055 0.000 0.750 191 E HN 0.504 nan 8.360 nan 0.000 0.458 192 H N 0.918 119.997 119.070 0.016 0.000 2.353 192 H HA -0.014 4.546 4.556 0.007 0.000 0.300 192 H C 2.172 177.516 175.328 0.026 0.000 1.090 192 H CA 1.543 57.602 56.048 0.018 0.000 1.327 192 H CB -0.324 29.445 29.762 0.012 0.000 1.383 192 H HN 0.119 nan 8.280 nan 0.000 0.508 193 L N -0.434 120.800 121.223 0.018 0.000 2.017 193 L HA -0.140 4.204 4.340 0.006 0.000 0.208 193 L C 2.103 178.946 176.870 -0.046 0.000 1.073 193 L CA 1.330 56.154 54.840 -0.027 0.000 0.745 193 L CB -0.275 41.809 42.059 0.042 0.000 0.894 193 L HN 0.331 nan 8.230 nan 0.000 0.432 194 L N 0.363 121.574 121.223 -0.020 0.000 2.017 194 L HA -0.239 4.105 4.340 0.006 0.000 0.208 194 L C 3.217 180.075 176.870 -0.021 0.000 1.073 194 L CA 1.855 56.684 54.840 -0.017 0.000 0.745 194 L CB -1.033 41.024 42.059 -0.003 0.000 0.894 194 L HN 0.292 nan 8.230 nan 0.000 0.432 195 K N 0.262 120.643 120.400 -0.032 0.000 2.057 195 K HA -0.247 4.077 4.320 0.006 0.000 0.207 195 K C 1.921 178.476 176.600 -0.074 0.000 1.049 195 K CA 1.880 58.143 56.287 -0.040 0.000 0.931 195 K CB -0.908 31.576 32.500 -0.026 0.000 0.714 195 K HN 0.326 nan 8.250 nan 0.000 0.440 196 E N 0.178 120.302 120.200 -0.127 0.000 2.118 196 E HA -0.043 4.311 4.350 0.006 0.000 0.195 196 E C 2.116 178.618 176.600 -0.164 0.000 0.992 196 E CA 1.462 57.779 56.400 -0.138 0.000 0.804 196 E CB -0.334 29.265 29.700 -0.168 0.000 0.741 196 E HN 0.536 nan 8.360 nan 0.000 0.458 197 A N -0.658 122.102 122.820 -0.099 0.000 1.969 197 A HA -0.138 4.186 4.320 0.006 0.000 0.218 197 A C 2.416 180.025 177.584 0.042 0.000 1.169 197 A CA 1.856 53.861 52.037 -0.053 0.000 0.635 197 A CB -0.853 18.194 19.000 0.077 0.000 0.810 197 A HN 0.325 nan 8.150 nan 0.000 0.445 198 T N 0.192 114.780 114.554 0.058 0.000 2.777 198 T HA -0.113 4.241 4.350 0.006 0.000 0.266 198 T C 1.521 176.204 174.700 -0.028 0.000 1.040 198 T CA 1.519 63.670 62.100 0.084 0.000 1.141 198 T CB -0.414 68.471 68.868 0.028 0.000 0.868 198 T HN 0.463 nan 8.240 nan 0.000 0.444 199 D N 1.393 121.715 120.400 -0.129 0.000 2.133 199 D HA -0.082 4.562 4.640 0.006 0.000 0.195 199 D C 2.273 178.371 176.300 -0.336 0.000 0.997 199 D CA 1.330 55.164 54.000 -0.276 0.000 0.840 199 D CB -0.452 40.229 40.800 -0.199 0.000 0.947 199 D HN 0.420 nan 8.370 nan 0.000 0.452 200 A N 0.013 122.665 122.820 -0.281 0.000 1.898 200 A HA -0.134 4.190 4.320 0.006 0.000 0.216 200 A C 2.183 179.530 177.584 -0.395 0.000 1.181 200 A CA 0.918 52.734 52.037 -0.369 0.000 0.620 200 A CB -1.043 17.533 19.000 -0.707 0.000 0.819 200 A HN 0.183 nan 8.150 nan 0.000 0.442 201 F N -0.169 119.636 119.950 -0.242 0.000 2.134 201 F HA -0.193 4.338 4.527 0.006 0.000 0.299 201 F C 2.462 178.151 175.800 -0.185 0.000 1.097 201 F CA 1.469 59.350 58.000 -0.198 0.000 1.264 201 F CB -0.279 38.641 39.000 -0.133 0.000 1.001 201 F HN 0.042 nan 8.300 nan 0.000 0.479 202 V N -0.300 119.592 119.914 -0.036 0.000 2.287 202 V HA -0.340 3.784 4.120 0.006 0.000 0.248 202 V C 2.103 178.075 176.094 -0.203 0.000 1.053 202 V CA 1.876 64.108 62.300 -0.114 0.000 1.027 202 V CB -0.823 30.867 31.823 -0.221 0.000 0.646 202 V HN 0.262 nan 8.190 nan 0.000 0.447 203 F N 0.410 120.161 119.950 -0.332 0.000 2.126 203 F HA -0.210 4.320 4.527 0.006 0.000 0.299 203 F C 2.558 177.958 175.800 -0.667 0.000 1.096 203 F CA 1.737 59.398 58.000 -0.565 0.000 1.255 203 F CB -0.380 38.017 39.000 -1.004 0.000 0.997 203 F HN 0.220 nan 8.300 nan 0.000 0.479 204 N N -0.796 117.595 118.700 -0.516 0.000 2.188 204 N HA -0.224 4.520 4.740 0.006 0.000 0.184 204 N C 1.745 176.936 175.510 -0.531 0.000 1.018 204 N CA 1.229 53.915 53.050 -0.606 0.000 0.858 204 N CB -0.533 37.648 38.487 -0.511 0.000 0.989 204 N HN 0.318 nan 8.380 nan 0.000 0.426 205 H N 1.821 120.740 119.070 -0.250 0.000 2.319 205 H HA -0.051 4.509 4.556 0.007 0.000 0.299 205 H C 1.870 177.175 175.328 -0.038 0.000 1.092 205 H CA 1.832 57.870 56.048 -0.016 0.000 1.302 205 H CB -0.141 29.657 29.762 0.059 0.000 1.373 205 H HN 0.255 nan 8.280 nan 0.000 0.497 206 Q N -0.615 119.078 119.800 -0.177 0.000 2.119 206 Q HA -0.083 4.261 4.340 0.006 0.000 0.201 206 Q C 2.589 178.509 176.000 -0.134 0.000 0.972 206 Q CA 1.349 57.041 55.803 -0.185 0.000 0.847 206 Q CB 0.088 28.768 28.738 -0.096 0.000 0.903 206 Q HN 0.306 nan 8.270 nan 0.000 0.433 207 V N 0.515 120.316 119.914 -0.189 0.000 2.252 207 V HA -0.287 3.837 4.120 0.006 0.000 0.249 207 V C 1.906 177.933 176.094 -0.111 0.000 1.056 207 V CA 1.897 64.098 62.300 -0.166 0.000 1.022 207 V CB -0.635 31.048 31.823 -0.233 0.000 0.641 207 V HN 0.286 nan 8.190 nan 0.000 0.445 208 F N 0.840 120.792 119.950 0.004 0.000 2.134 208 F HA -0.111 4.419 4.527 0.005 0.000 0.299 208 F C 2.481 178.254 175.800 -0.044 0.000 1.097 208 F CA 0.938 58.936 58.000 -0.002 0.000 1.264 208 F CB -1.630 37.517 39.000 0.246 0.000 1.001 208 F HN 0.111 nan 8.300 nan 0.000 0.479 209 A N 0.212 123.109 122.820 0.128 0.000 1.892 209 A HA -0.241 4.083 4.320 0.006 0.000 0.218 209 A C 2.054 179.643 177.584 0.009 0.000 1.188 209 A CA 2.283 54.340 52.037 0.034 0.000 0.631 209 A CB -0.999 17.939 19.000 -0.103 0.000 0.822 209 A HN 0.301 nan 8.150 nan 0.000 0.447 210 D N -0.170 120.211 120.400 -0.031 0.000 2.097 210 D HA -0.101 4.543 4.640 0.006 0.000 0.195 210 D C 1.875 178.131 176.300 -0.072 0.000 0.989 210 D CA 1.008 54.984 54.000 -0.040 0.000 0.827 210 D CB -0.391 40.386 40.800 -0.039 0.000 0.966 210 D HN 0.443 nan 8.370 nan 0.000 0.456 211 L N 0.120 121.230 121.223 -0.188 0.000 2.191 211 L HA -0.062 4.282 4.340 0.006 0.000 0.212 211 L C 2.238 178.996 176.870 -0.187 0.000 1.103 211 L CA 1.213 55.813 54.840 -0.399 0.000 0.769 211 L CB -0.259 41.134 42.059 -1.111 0.000 0.908 211 L HN 0.090 nan 8.230 nan 0.000 0.438 212 G N -0.900 107.911 108.800 0.018 0.000 2.880 212 G HA2 -0.041 3.923 3.960 0.006 0.000 0.209 212 G HA3 -0.041 3.923 3.960 0.006 0.000 0.209 212 G C 0.581 175.566 174.900 0.141 0.000 1.157 212 G CA -0.331 44.920 45.100 0.252 0.000 0.779 212 G HN 0.152 nan 8.290 nan 0.000 0.539 213 K N 0.650 121.094 120.400 0.073 0.000 2.416 213 K HA 0.390 4.714 4.320 0.006 0.000 0.283 213 K C 1.249 177.882 176.600 0.056 0.000 1.037 213 K CA 0.780 57.099 56.287 0.054 0.000 0.995 213 K CB 0.584 33.101 32.500 0.029 0.000 0.938 213 K HN 0.173 nan 8.250 nan 0.000 0.475 214 G N 2.661 111.494 108.800 0.054 0.000 2.153 214 G HA2 -0.278 3.686 3.960 0.006 0.000 0.252 214 G HA3 -0.278 3.686 3.960 0.006 0.000 0.252 214 G C 0.191 175.124 174.900 0.055 0.000 0.994 214 G CA -0.052 45.076 45.100 0.047 0.000 0.698 214 G HN 0.452 nan 8.290 nan 0.000 0.521 215 L N 0.000 121.269 121.223 0.076 0.000 2.949 215 L HA 0.000 4.344 4.340 0.006 0.000 0.249 215 L CA 0.000 54.886 54.840 0.077 0.000 0.813 215 L CB 0.000 42.130 42.059 0.118 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502