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 3obf_1_B DATA FIRST_RESID 128 DATA SEQUENCE AEERRVAYPV LRELTERTGE TSALXVWNGN ESXCVEQIPS RHQVKHLAPL DATA SEQUENCE GARYNEALSS SVQVFLASEN EDRVRQLLRS GSITLTGVDE DAVEAYLLRL DATA SEQUENCE KESXERGWAV NFGETSIEEV GVASPVYDHR GNXVASVLIP APKFRVSQDT DATA SEQUENCE LNSLGEACAA AAAKVTTRLG GRAP 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 128 A HA 0.000 nan 4.320 nan 0.000 0.244 128 A C 0.000 177.609 177.584 0.042 0.000 1.274 128 A CA 0.000 52.061 52.037 0.040 0.000 0.836 128 A CB 0.000 19.027 19.000 0.045 0.000 0.831 129 E N 0.263 120.489 120.200 0.044 0.000 2.331 129 E HA -0.144 4.206 4.350 0.000 0.000 0.199 129 E C 1.353 177.985 176.600 0.053 0.000 1.008 129 E CA 2.137 58.564 56.400 0.044 0.000 0.843 129 E CB -0.915 28.810 29.700 0.042 0.000 0.761 129 E HN 0.669 nan 8.360 nan 0.000 0.507 130 E N -0.338 119.898 120.200 0.060 0.000 2.038 130 E HA -0.172 4.178 4.350 0.000 0.000 0.195 130 E C 2.443 179.087 176.600 0.073 0.000 1.000 130 E CA 1.456 57.896 56.400 0.067 0.000 0.803 130 E CB -0.133 29.610 29.700 0.071 0.000 0.750 130 E HN 0.479 nan 8.360 nan 0.000 0.448 131 R N 0.327 120.870 120.500 0.072 0.000 2.096 131 R HA -0.085 4.255 4.340 0.000 0.000 0.240 131 R C 2.377 178.736 176.300 0.099 0.000 1.139 131 R CA 1.477 57.627 56.100 0.083 0.000 0.952 131 R CB -0.076 30.263 30.300 0.065 0.000 0.854 131 R HN 0.045 nan 8.270 nan 0.000 0.436 132 R N -0.082 120.462 120.500 0.072 0.000 2.090 132 R HA -0.028 4.312 4.340 0.000 0.000 0.228 132 R C 2.286 178.647 176.300 0.102 0.000 1.110 132 R CA 1.097 57.240 56.100 0.073 0.000 0.973 132 R CB -0.572 29.749 30.300 0.034 0.000 0.869 132 R HN 0.149 nan 8.270 nan 0.000 0.440 133 V N 1.415 121.378 119.914 0.081 0.000 2.343 133 V HA -0.208 3.912 4.120 0.000 0.000 0.247 133 V C 2.540 178.685 176.094 0.084 0.000 1.051 133 V CA 1.942 64.287 62.300 0.076 0.000 1.036 133 V CB -0.750 31.109 31.823 0.060 0.000 0.654 133 V HN 0.325 nan 8.190 nan 0.000 0.451 134 A N -1.097 121.777 122.820 0.089 0.000 1.969 134 A HA -0.234 4.086 4.320 0.000 0.000 0.218 134 A C 2.112 179.743 177.584 0.078 0.000 1.169 134 A CA 1.729 53.809 52.037 0.072 0.000 0.635 134 A CB -0.749 18.292 19.000 0.069 0.000 0.810 134 A HN 0.647 nan 8.150 nan 0.000 0.445 135 Y N 1.763 122.074 120.300 0.019 0.000 2.069 135 Y HA -0.207 4.343 4.550 0.000 0.000 0.278 135 Y C -0.612 175.295 175.900 0.012 0.000 1.175 135 Y CA 2.780 60.890 58.100 0.016 0.000 1.134 135 Y CB -1.023 37.448 38.460 0.018 0.000 0.965 135 Y HN 0.302 nan 8.280 nan 0.000 0.498 136 P HA -0.131 nan 4.420 nan 0.000 0.220 136 P C 1.825 179.033 177.300 -0.153 0.000 1.148 136 P CA 1.773 64.783 63.100 -0.151 0.000 0.803 136 P CB -0.089 31.625 31.700 0.023 0.000 0.782 137 V N 0.318 120.178 119.914 -0.089 0.000 2.307 137 V HA -0.195 3.925 4.120 0.000 0.000 0.245 137 V C 2.743 178.772 176.094 -0.108 0.000 1.045 137 V CA 1.500 63.757 62.300 -0.073 0.000 1.024 137 V CB -1.257 30.546 31.823 -0.032 0.000 0.651 137 V HN 0.009 nan 8.190 nan 0.000 0.449 138 L N -0.308 120.837 121.223 -0.131 0.000 2.093 138 L HA -0.162 4.178 4.340 0.000 0.000 0.208 138 L C 2.728 179.487 176.870 -0.185 0.000 1.085 138 L CA 1.682 56.443 54.840 -0.132 0.000 0.755 138 L CB -0.609 41.388 42.059 -0.103 0.000 0.904 138 L HN 0.279 nan 8.230 nan 0.000 0.435 139 R N 0.646 120.958 120.500 -0.313 0.000 2.070 139 R HA -0.194 4.147 4.340 0.000 0.000 0.233 139 R C 2.146 178.344 176.300 -0.170 0.000 1.137 139 R CA 1.819 57.734 56.100 -0.308 0.000 0.945 139 R CB -0.126 29.881 30.300 -0.488 0.000 0.845 139 R HN 0.379 nan 8.270 nan 0.000 0.430 140 E N 0.334 120.448 120.200 -0.143 0.000 2.110 140 E HA -0.215 4.135 4.350 0.000 0.000 0.193 140 E C 1.997 178.548 176.600 -0.082 0.000 0.988 140 E CA 1.071 57.416 56.400 -0.093 0.000 0.804 140 E CB -0.127 29.528 29.700 -0.075 0.000 0.745 140 E HN 0.207 nan 8.360 nan 0.000 0.458 141 L N 0.981 122.151 121.223 -0.089 0.000 1.989 141 L HA -0.182 4.158 4.340 0.000 0.000 0.211 141 L C 2.272 179.098 176.870 -0.075 0.000 1.071 141 L CA 1.986 56.777 54.840 -0.082 0.000 0.749 141 L CB -0.822 41.186 42.059 -0.084 0.000 0.890 141 L HN 0.014 nan 8.230 nan 0.000 0.431 142 T N -0.623 113.887 114.554 -0.074 0.000 2.746 142 T HA -0.178 4.172 4.350 0.000 0.000 0.267 142 T C 1.693 176.367 174.700 -0.044 0.000 1.039 142 T CA 1.597 63.664 62.100 -0.055 0.000 1.142 142 T CB -0.205 68.631 68.868 -0.052 0.000 0.866 142 T HN 0.457 nan 8.240 nan 0.000 0.444 143 E N 0.538 120.705 120.200 -0.054 0.000 2.118 143 E HA -0.120 4.230 4.350 0.000 0.000 0.195 143 E C 2.536 179.110 176.600 -0.043 0.000 0.992 143 E CA 0.862 57.235 56.400 -0.045 0.000 0.804 143 E CB -0.008 29.663 29.700 -0.049 0.000 0.741 143 E HN 0.384 nan 8.360 nan 0.000 0.458 144 R N -0.294 120.177 120.500 -0.049 0.000 2.112 144 R HA -0.007 4.333 4.340 0.000 0.000 0.216 144 R C 2.455 178.726 176.300 -0.048 0.000 1.080 144 R CA 1.584 57.655 56.100 -0.049 0.000 0.996 144 R CB -0.082 30.185 30.300 -0.055 0.000 0.902 144 R HN 0.234 nan 8.270 nan 0.000 0.449 145 T N -3.175 111.350 114.554 -0.049 0.000 3.057 145 T HA 0.135 4.485 4.350 0.000 0.000 0.254 145 T C 1.525 176.218 174.700 -0.011 0.000 1.094 145 T CA 0.641 62.713 62.100 -0.047 0.000 1.088 145 T CB 0.511 69.338 68.868 -0.068 0.000 0.934 145 T HN 0.357 nan 8.240 nan 0.000 0.497 146 G N 1.458 110.259 108.800 0.003 0.000 2.180 146 G HA2 -0.225 3.735 3.960 0.000 0.000 0.263 146 G HA3 -0.225 3.735 3.960 0.000 0.000 0.263 146 G C -0.124 174.834 174.900 0.097 0.000 0.989 146 G CA 0.492 45.634 45.100 0.071 0.000 0.692 146 G HN 0.628 nan 8.290 nan 0.000 0.526 147 E N 0.009 120.212 120.200 0.004 0.000 2.249 147 E HA 0.493 4.843 4.350 0.000 0.000 0.263 147 E C 0.322 176.897 176.600 -0.043 0.000 0.950 147 E CA -0.503 55.872 56.400 -0.042 0.000 0.827 147 E CB 0.747 30.400 29.700 -0.078 0.000 1.220 147 E HN 0.085 nan 8.360 nan 0.000 0.411 148 T N 1.325 115.847 114.554 -0.053 0.000 2.940 148 T HA 0.174 4.524 4.350 0.000 0.000 0.309 148 T C -0.017 174.658 174.700 -0.042 0.000 1.056 148 T CA 0.278 62.355 62.100 -0.039 0.000 1.137 148 T CB 0.256 69.103 68.868 -0.034 0.000 0.976 148 T HN 0.215 nan 8.240 nan 0.000 0.547 149 S N 1.416 117.096 115.700 -0.033 0.000 2.500 149 S HA 0.773 5.243 4.470 0.000 0.000 0.301 149 S C -0.444 174.150 174.600 -0.010 0.000 1.092 149 S CA -0.824 57.353 58.200 -0.037 0.000 1.030 149 S CB 1.791 64.960 63.200 -0.053 0.000 1.031 149 S HN 0.953 nan 8.310 nan 0.000 0.483 150 A N 1.913 124.731 122.820 -0.004 0.000 2.539 150 A HA 0.850 5.170 4.320 0.000 0.000 0.296 150 A C -1.256 176.349 177.584 0.036 0.000 1.073 150 A CA -0.555 51.501 52.037 0.031 0.000 0.700 150 A CB 1.138 20.165 19.000 0.045 0.000 1.296 150 A HN 0.652 nan 8.150 nan 0.000 0.405 154 W N 3.648 124.495 121.300 -0.755 0.000 2.656 154 W HA 0.565 5.225 4.660 0.000 0.000 0.327 154 W C -0.224 176.069 176.519 -0.376 0.000 1.041 154 W CA -0.114 56.730 57.345 -0.835 0.000 1.229 154 W CB 2.522 31.094 29.460 -1.479 0.000 1.397 154 W HN 1.023 nan 8.180 nan 0.000 0.479 155 N N 3.011 121.299 118.700 -0.686 0.000 2.203 155 N HA 0.209 4.949 4.740 0.000 0.000 0.207 155 N C 0.992 176.054 175.510 -0.746 0.000 1.130 155 N CA 0.504 53.222 53.050 -0.553 0.000 0.861 155 N CB 0.708 38.981 38.487 -0.357 0.000 1.005 155 N HN 0.763 nan 8.380 nan 0.000 0.507 156 G N 0.394 108.297 108.800 -1.496 0.000 2.284 156 G HA2 -0.333 3.627 3.960 0.000 0.000 0.230 156 G HA3 -0.333 3.627 3.960 0.000 0.000 0.230 156 G C 0.860 175.204 174.900 -0.928 0.000 1.021 156 G CA 0.320 44.834 45.100 -0.976 0.000 0.619 156 G HN 0.491 nan 8.290 nan 0.000 0.510 157 N N 0.352 118.466 118.700 -0.977 0.000 2.463 157 N HA 0.253 4.993 4.740 0.000 0.000 0.183 157 N C 0.015 175.175 175.510 -0.582 0.000 1.064 157 N CA 0.453 53.158 53.050 -0.575 0.000 0.879 157 N CB 0.733 39.037 38.487 -0.306 0.000 1.148 157 N HN 0.506 nan 8.380 nan 0.000 0.451 158 E N 0.052 119.763 120.200 -0.815 0.000 2.352 158 E HA 0.249 4.599 4.350 0.000 0.000 0.280 158 E C -1.379 175.249 176.600 0.048 0.000 0.930 158 E CA -0.405 55.883 56.400 -0.186 0.000 0.765 158 E CB 2.419 32.054 29.700 -0.108 0.000 1.219 158 E HN -0.098 nan 8.360 nan 0.000 0.434 162 V N 1.188 121.174 119.914 0.120 0.000 3.556 162 V HA 0.528 4.648 4.120 0.000 0.000 0.287 162 V C 0.177 176.326 176.094 0.091 0.000 1.422 162 V CA 0.734 63.090 62.300 0.093 0.000 1.038 162 V CB 0.208 32.081 31.823 0.084 0.000 0.850 162 V HN 0.877 nan 8.190 nan 0.000 0.437 163 E N 0.251 120.512 120.200 0.103 0.000 2.354 163 E HA 0.472 4.822 4.350 0.000 0.000 0.283 163 E C -1.655 175.009 176.600 0.106 0.000 0.938 163 E CA -0.463 56.003 56.400 0.109 0.000 0.777 163 E CB 1.902 31.675 29.700 0.122 0.000 1.222 163 E HN 0.330 nan 8.360 nan 0.000 0.423 164 Q N 4.771 124.637 119.800 0.110 0.000 2.309 164 Q HA 0.347 4.687 4.340 0.000 0.000 0.273 164 Q C -1.553 174.501 176.000 0.090 0.000 1.040 164 Q CA -0.816 55.041 55.803 0.090 0.000 0.834 164 Q CB 1.493 30.286 28.738 0.091 0.000 1.345 164 Q HN 0.558 nan 8.270 nan 0.000 0.414 165 I N 5.454 126.055 120.570 0.050 0.000 2.355 165 I HA 0.386 4.556 4.170 0.000 0.000 0.288 165 I C -2.270 173.858 176.117 0.019 0.000 0.999 165 I CA -2.364 58.956 61.300 0.032 0.000 1.163 165 I CB 1.104 39.086 38.000 -0.031 0.000 1.316 165 I HN 0.351 nan 8.210 nan 0.000 0.454 166 P HA 0.075 nan 4.420 nan 0.000 0.275 166 P C 0.111 177.409 177.300 -0.003 0.000 1.228 166 P CA -0.208 62.898 63.100 0.011 0.000 0.786 166 P CB 1.012 32.728 31.700 0.028 0.000 0.927 167 S N 1.826 117.512 115.700 -0.024 0.000 2.554 167 S HA -0.089 4.381 4.470 0.000 0.000 0.290 167 S C 1.673 176.303 174.600 0.049 0.000 1.309 167 S CA -0.130 58.072 58.200 0.004 0.000 1.047 167 S CB 0.120 63.292 63.200 -0.047 0.000 0.828 167 S HN 0.504 nan 8.310 nan 0.000 0.509 168 R N 2.312 122.881 120.500 0.113 0.000 2.235 168 R HA 0.006 4.346 4.340 0.000 0.000 0.213 168 R C 0.308 176.714 176.300 0.177 0.000 1.059 168 R CA 1.181 57.341 56.100 0.100 0.000 0.997 168 R CB -0.405 29.913 30.300 0.029 0.000 0.884 168 R HN 0.793 nan 8.270 nan 0.000 0.462 169 H N 0.592 119.649 119.070 -0.021 0.000 2.439 169 H HA 0.245 4.801 4.556 0.000 0.000 0.228 169 H C -1.267 174.054 175.328 -0.011 0.000 1.423 169 H CA -1.357 54.690 56.048 -0.003 0.000 1.386 169 H CB -0.604 29.171 29.762 0.021 0.000 1.641 169 H HN 0.275 nan 8.280 nan 0.000 0.508 170 Q N 0.211 119.984 119.800 -0.046 0.000 2.340 170 Q HA 0.426 4.766 4.340 0.000 0.000 0.249 170 Q C -0.191 175.762 176.000 -0.078 0.000 0.957 170 Q CA -0.726 54.985 55.803 -0.154 0.000 0.882 170 Q CB 2.322 30.863 28.738 -0.329 0.000 1.235 170 Q HN 0.167 nan 8.270 nan 0.000 0.439 171 V N 0.791 120.684 119.914 -0.035 0.000 2.695 171 V HA 0.111 4.231 4.120 0.000 0.000 0.230 171 V C 0.873 177.004 176.094 0.060 0.000 1.110 171 V CA 1.615 63.943 62.300 0.047 0.000 1.159 171 V CB -0.643 31.254 31.823 0.124 0.000 0.875 171 V HN 0.873 nan 8.190 nan 0.000 0.502 172 K N -0.186 120.250 120.400 0.060 0.000 2.098 172 K HA 0.421 4.741 4.320 0.000 0.000 0.257 172 K C -0.648 175.983 176.600 0.052 0.000 0.999 172 K CA -0.527 55.829 56.287 0.116 0.000 0.924 172 K CB -0.133 32.426 32.500 0.098 0.000 1.028 172 K HN 0.567 nan 8.250 nan 0.000 0.466 173 H N 0.845 119.941 119.070 0.043 0.000 2.911 173 H HA 0.342 4.898 4.556 0.000 0.000 0.273 173 H C -0.281 175.084 175.328 0.061 0.000 1.157 173 H CA -0.318 55.758 56.048 0.047 0.000 1.402 173 H CB -0.189 29.599 29.762 0.044 0.000 1.463 173 H HN 0.455 nan 8.280 nan 0.000 0.475 174 L N 1.377 122.652 121.223 0.087 0.000 2.343 174 L HA 0.427 4.767 4.340 0.000 0.000 0.275 174 L C 0.738 177.680 176.870 0.119 0.000 1.056 174 L CA -1.177 53.720 54.840 0.095 0.000 0.804 174 L CB 1.189 43.267 42.059 0.032 0.000 1.203 174 L HN 0.791 nan 8.230 nan 0.000 0.440 175 A N 2.255 125.188 122.820 0.188 0.000 2.511 175 A HA -0.127 4.193 4.320 0.000 0.000 0.297 175 A C -2.165 175.534 177.584 0.192 0.000 1.476 175 A CA -0.372 51.806 52.037 0.235 0.000 0.757 175 A CB -2.032 17.031 19.000 0.104 0.000 1.072 175 A HN 0.455 nan 8.150 nan 0.000 0.413 176 P HA 0.312 nan 4.420 nan 0.000 0.269 176 P C 0.393 177.768 177.300 0.125 0.000 1.215 176 P CA -0.399 62.785 63.100 0.140 0.000 0.780 176 P CB 0.572 32.344 31.700 0.120 0.000 0.898 177 L N 2.391 123.676 121.223 0.103 0.000 2.578 177 L HA 0.176 4.516 4.340 0.000 0.000 0.279 177 L C 1.559 178.470 176.870 0.069 0.000 1.227 177 L CA 2.349 57.242 54.840 0.089 0.000 0.900 177 L CB -1.050 41.053 42.059 0.074 0.000 1.144 177 L HN 0.870 nan 8.230 nan 0.000 0.496 178 G N 2.684 111.525 108.800 0.068 0.000 2.253 178 G HA2 -0.230 3.730 3.960 0.000 0.000 0.251 178 G HA3 -0.230 3.730 3.960 0.000 0.000 0.251 178 G C 0.540 175.449 174.900 0.015 0.000 0.998 178 G CA 0.291 45.413 45.100 0.038 0.000 0.621 178 G HN 1.343 nan 8.290 nan 0.000 0.524 179 A N 0.562 123.394 122.820 0.020 0.000 2.531 179 A HA 0.613 4.933 4.320 0.000 0.000 0.236 179 A C 0.738 178.240 177.584 -0.136 0.000 1.062 179 A CA 0.730 52.712 52.037 -0.092 0.000 0.760 179 A CB 0.162 19.107 19.000 -0.091 0.000 0.995 179 A HN 0.597 nan 8.150 nan 0.000 0.501 180 R N 0.527 120.844 120.500 -0.306 0.000 2.637 180 R HA 0.555 4.895 4.340 0.000 0.000 0.291 180 R C -1.835 174.221 176.300 -0.407 0.000 0.963 180 R CA -0.341 55.643 56.100 -0.195 0.000 0.901 180 R CB 1.682 31.927 30.300 -0.091 0.000 1.160 180 R HN 0.738 nan 8.270 nan 0.000 0.457 181 Y N 1.464 121.833 120.300 0.114 0.000 2.391 181 Y HA 0.232 4.782 4.550 0.000 0.000 0.341 181 Y C 0.565 176.564 175.900 0.165 0.000 0.965 181 Y CA -0.862 57.317 58.100 0.132 0.000 1.067 181 Y CB 1.673 40.226 38.460 0.155 0.000 1.199 181 Y HN 0.646 nan 8.280 nan 0.000 0.450 182 N N 0.091 118.939 118.700 0.246 0.000 2.232 182 N HA 0.072 4.812 4.740 0.000 0.000 0.240 182 N C -0.860 174.756 175.510 0.177 0.000 1.307 182 N CA -0.287 52.892 53.050 0.214 0.000 0.859 182 N CB 0.196 38.750 38.487 0.112 0.000 1.260 182 N HN 0.653 nan 8.380 nan 0.000 0.501 183 E N 0.660 120.972 120.200 0.187 0.000 2.290 183 E HA 0.362 4.712 4.350 0.000 0.000 0.277 183 E C 0.842 177.518 176.600 0.127 0.000 1.035 183 E CA 0.008 56.486 56.400 0.131 0.000 0.873 183 E CB 1.268 31.048 29.700 0.134 0.000 1.029 183 E HN 0.329 nan 8.360 nan 0.000 0.419 184 A N 4.439 127.284 122.820 0.043 0.000 1.903 184 A HA -0.225 4.095 4.320 0.000 0.000 0.219 184 A C 1.778 179.467 177.584 0.175 0.000 1.191 184 A CA 1.514 53.541 52.037 -0.017 0.000 0.638 184 A CB -0.421 18.327 19.000 -0.420 0.000 0.823 184 A HN 0.668 nan 8.150 nan 0.000 0.451 185 L N 0.235 121.541 121.223 0.138 0.000 2.554 185 L HA 0.034 4.374 4.340 0.000 0.000 0.226 185 L C 0.588 177.532 176.870 0.124 0.000 1.137 185 L CA -0.345 54.599 54.840 0.173 0.000 0.863 185 L CB -0.304 41.833 42.059 0.130 0.000 0.985 185 L HN 0.135 nan 8.230 nan 0.000 0.451 186 S N 0.344 116.111 115.700 0.113 0.000 2.563 186 S HA -0.055 4.415 4.470 0.000 0.000 0.294 186 S C 1.510 176.129 174.600 0.032 0.000 1.279 186 S CA 0.278 58.514 58.200 0.059 0.000 1.069 186 S CB 1.110 64.358 63.200 0.081 0.000 0.828 186 S HN 0.459 nan 8.310 nan 0.000 0.497 187 S N 2.986 118.676 115.700 -0.017 0.000 2.382 187 S HA -0.155 4.315 4.470 0.000 0.000 0.228 187 S C 2.018 176.555 174.600 -0.105 0.000 1.027 187 S CA 1.151 59.330 58.200 -0.036 0.000 0.991 187 S CB -0.577 62.609 63.200 -0.022 0.000 0.823 187 S HN 0.806 nan 8.310 nan 0.000 0.469 188 S N 1.258 116.882 115.700 -0.127 0.000 2.436 188 S HA 0.061 4.531 4.470 0.000 0.000 0.228 188 S C 1.792 176.299 174.600 -0.155 0.000 1.014 188 S CA 0.691 58.769 58.200 -0.204 0.000 0.950 188 S CB -0.807 62.328 63.200 -0.109 0.000 0.784 188 S HN 0.354 nan 8.310 nan 0.000 0.504 189 V N 2.214 122.147 119.914 0.031 0.000 2.358 189 V HA -0.191 3.929 4.120 0.000 0.000 0.246 189 V C 2.879 178.941 176.094 -0.053 0.000 1.047 189 V CA 2.075 64.432 62.300 0.094 0.000 1.035 189 V CB -0.955 31.015 31.823 0.245 0.000 0.658 189 V HN 0.540 nan 8.190 nan 0.000 0.452 190 Q N -0.557 119.223 119.800 -0.034 0.000 2.050 190 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 190 Q C 2.375 178.242 176.000 -0.222 0.000 0.980 190 Q CA 1.823 57.577 55.803 -0.083 0.000 0.840 190 Q CB -0.378 28.306 28.738 -0.090 0.000 0.898 190 Q HN 0.523 nan 8.270 nan 0.000 0.424 191 V N 0.449 120.170 119.914 -0.321 0.000 2.287 191 V HA -0.268 3.852 4.120 0.000 0.000 0.248 191 V C 1.902 177.691 176.094 -0.508 0.000 1.053 191 V CA 1.868 63.905 62.300 -0.437 0.000 1.027 191 V CB -0.571 30.898 31.823 -0.589 0.000 0.646 191 V HN 0.266 nan 8.190 nan 0.000 0.447 192 F N -0.509 119.139 119.950 -0.504 0.000 2.206 192 F HA -0.015 4.512 4.527 0.000 0.000 0.298 192 F C 2.099 177.476 175.800 -0.706 0.000 1.090 192 F CA 0.987 58.472 58.000 -0.858 0.000 1.323 192 F CB -0.784 37.118 39.000 -1.831 0.000 1.028 192 F HN 0.040 nan 8.300 nan 0.000 0.492 193 L N -0.490 120.526 121.223 -0.345 0.000 2.201 193 L HA -0.141 4.199 4.340 0.000 0.000 0.212 193 L C 2.588 179.427 176.870 -0.052 0.000 1.105 193 L CA 0.901 55.690 54.840 -0.086 0.000 0.775 193 L CB -0.942 41.174 42.059 0.095 0.000 0.913 193 L HN 0.125 nan 8.230 nan 0.000 0.440 194 A N -0.053 122.696 122.820 -0.118 0.000 2.070 194 A HA -0.188 4.132 4.320 0.000 0.000 0.220 194 A C 2.425 179.984 177.584 -0.042 0.000 1.159 194 A CA 1.820 53.800 52.037 -0.095 0.000 0.656 194 A CB -0.458 18.463 19.000 -0.132 0.000 0.800 194 A HN 0.522 nan 8.150 nan 0.000 0.453 195 S N -0.775 114.904 115.700 -0.035 0.000 2.548 195 S HA 0.097 4.567 4.470 0.000 0.000 0.215 195 S C 0.384 175.022 174.600 0.062 0.000 0.976 195 S CA -0.281 57.936 58.200 0.028 0.000 0.908 195 S CB 0.004 63.234 63.200 0.050 0.000 0.781 195 S HN 0.463 nan 8.310 nan 0.000 0.519 196 E N 2.691 122.932 120.200 0.068 0.000 2.318 196 E HA 0.197 4.547 4.350 0.000 0.000 0.265 196 E C -0.248 176.400 176.600 0.079 0.000 1.069 196 E CA -0.547 55.919 56.400 0.109 0.000 0.893 196 E CB 0.382 30.182 29.700 0.166 0.000 1.076 196 E HN 0.336 nan 8.360 nan 0.000 0.414 197 N N 1.679 120.426 118.700 0.080 0.000 2.407 197 N HA -0.107 4.633 4.740 0.000 0.000 0.250 197 N C 0.675 176.225 175.510 0.067 0.000 1.236 197 N CA 0.460 53.547 53.050 0.062 0.000 0.879 197 N CB 0.636 39.158 38.487 0.058 0.000 1.088 197 N HN 0.401 nan 8.380 nan 0.000 0.450 198 E N 1.881 122.113 120.200 0.053 0.000 2.077 198 E HA -0.191 4.159 4.350 0.000 0.000 0.193 198 E C 0.630 177.268 176.600 0.064 0.000 0.989 198 E CA 1.164 57.598 56.400 0.057 0.000 0.800 198 E CB 0.133 29.857 29.700 0.041 0.000 0.746 198 E HN 0.621 nan 8.360 nan 0.000 0.452 199 D N 0.371 120.802 120.400 0.053 0.000 2.117 199 D HA -0.172 4.468 4.640 0.000 0.000 0.197 199 D C 1.993 178.328 176.300 0.060 0.000 0.987 199 D CA 0.942 54.972 54.000 0.050 0.000 0.829 199 D CB -0.205 40.619 40.800 0.039 0.000 0.961 199 D HN 0.010 nan 8.370 nan 0.000 0.460 200 R N 0.978 121.520 120.500 0.069 0.000 2.081 200 R HA -0.103 4.237 4.340 0.000 0.000 0.235 200 R C 2.113 178.478 176.300 0.107 0.000 1.131 200 R CA 0.948 57.098 56.100 0.084 0.000 0.960 200 R CB -0.532 29.826 30.300 0.097 0.000 0.856 200 R HN 0.000 nan 8.270 nan 0.000 0.436 201 V N 0.865 120.852 119.914 0.121 0.000 2.343 201 V HA -0.224 3.896 4.120 0.000 0.000 0.247 201 V C 2.404 178.567 176.094 0.115 0.000 1.051 201 V CA 2.196 64.586 62.300 0.149 0.000 1.036 201 V CB -0.537 31.392 31.823 0.177 0.000 0.654 201 V HN 0.364 nan 8.190 nan 0.000 0.451 202 R N -0.115 120.441 120.500 0.092 0.000 2.083 202 R HA -0.265 4.075 4.340 0.000 0.000 0.237 202 R C 2.488 178.818 176.300 0.050 0.000 1.137 202 R CA 2.107 58.246 56.100 0.066 0.000 0.951 202 R CB -0.514 29.819 30.300 0.056 0.000 0.851 202 R HN 0.689 nan 8.270 nan 0.000 0.434 203 Q N 1.062 120.892 119.800 0.051 0.000 2.112 203 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 203 Q C 2.001 178.025 176.000 0.040 0.000 0.987 203 Q CA 1.620 57.448 55.803 0.041 0.000 0.858 203 Q CB -0.160 28.603 28.738 0.041 0.000 0.905 203 Q HN 0.394 nan 8.270 nan 0.000 0.420 204 L N 0.137 121.395 121.223 0.058 0.000 2.156 204 L HA -0.142 4.198 4.340 0.000 0.000 0.208 204 L C 2.420 179.311 176.870 0.036 0.000 1.095 204 L CA 0.592 55.468 54.840 0.059 0.000 0.770 204 L CB -0.204 41.920 42.059 0.109 0.000 0.914 204 L HN 0.302 nan 8.230 nan 0.000 0.439 205 L N -0.885 120.352 121.223 0.023 0.000 2.044 205 L HA -0.132 4.208 4.340 0.000 0.000 0.205 205 L C 2.807 179.673 176.870 -0.007 0.000 1.075 205 L CA 1.088 55.919 54.840 -0.015 0.000 0.747 205 L CB -0.453 41.578 42.059 -0.047 0.000 0.903 205 L HN 0.146 nan 8.230 nan 0.000 0.435 206 R N 0.093 120.597 120.500 0.006 0.000 2.083 206 R HA -0.153 4.187 4.340 0.000 0.000 0.237 206 R C 2.502 178.805 176.300 0.005 0.000 1.137 206 R CA 1.799 57.903 56.100 0.006 0.000 0.951 206 R CB -0.588 29.719 30.300 0.012 0.000 0.851 206 R HN 0.455 nan 8.270 nan 0.000 0.434 207 S N -0.621 115.084 115.700 0.008 0.000 2.481 207 S HA 0.022 4.492 4.470 0.000 0.000 0.231 207 S C 1.523 176.124 174.600 0.001 0.000 0.996 207 S CA 0.698 58.900 58.200 0.005 0.000 0.942 207 S CB 0.239 63.443 63.200 0.006 0.000 0.768 207 S HN 0.568 nan 8.310 nan 0.000 0.520 208 G N 0.480 109.281 108.800 0.001 0.000 2.148 208 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 208 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 208 G C 0.888 175.790 174.900 0.004 0.000 0.981 208 G CA 0.543 45.642 45.100 -0.001 0.000 0.670 208 G HN 0.548 nan 8.290 nan 0.000 0.528 209 S N -0.690 115.015 115.700 0.008 0.000 2.383 209 S HA 0.094 4.564 4.470 0.000 0.000 0.229 209 S C 1.142 175.759 174.600 0.029 0.000 1.030 209 S CA 0.955 59.160 58.200 0.009 0.000 1.002 209 S CB 0.025 63.229 63.200 0.006 0.000 0.829 209 S HN 0.476 nan 8.310 nan 0.000 0.467 210 I N 2.465 123.060 120.570 0.042 0.000 2.378 210 I HA 0.245 4.415 4.170 0.000 0.000 0.291 210 I C 0.276 176.397 176.117 0.007 0.000 0.992 210 I CA -0.274 61.061 61.300 0.059 0.000 1.154 210 I CB 1.296 39.353 38.000 0.094 0.000 1.315 210 I HN 0.098 nan 8.210 nan 0.000 0.448 211 T N 4.422 118.984 114.554 0.013 0.000 2.875 211 T HA 0.684 5.034 4.350 0.000 0.000 0.284 211 T C -0.547 174.131 174.700 -0.038 0.000 0.995 211 T CA -0.699 61.396 62.100 -0.008 0.000 1.060 211 T CB 1.908 70.784 68.868 0.013 0.000 0.967 211 T HN 0.368 nan 8.240 nan 0.000 0.476 212 L N 2.501 123.696 121.223 -0.048 0.000 2.673 212 L HA 0.347 4.687 4.340 0.000 0.000 0.255 212 L C -0.176 176.675 176.870 -0.032 0.000 1.015 212 L CA -0.111 54.693 54.840 -0.061 0.000 0.930 212 L CB 1.176 43.151 42.059 -0.140 0.000 1.185 212 L HN 0.943 nan 8.230 nan 0.000 0.457 213 T N 2.235 116.782 114.554 -0.012 0.000 2.932 213 T HA 0.437 4.787 4.350 0.000 0.000 0.312 213 T C 1.288 175.986 174.700 -0.003 0.000 1.071 213 T CA 0.734 62.831 62.100 -0.005 0.000 1.128 213 T CB 0.796 69.666 68.868 0.003 0.000 0.984 213 T HN 1.227 nan 8.240 nan 0.000 0.549 214 G N 1.304 110.103 108.800 -0.002 0.000 2.196 214 G HA2 -0.277 3.683 3.960 0.000 0.000 0.268 214 G HA3 -0.277 3.683 3.960 0.000 0.000 0.268 214 G C 0.452 175.351 174.900 -0.002 0.000 0.975 214 G CA 0.253 45.353 45.100 0.001 0.000 0.648 214 G HN 1.042 nan 8.290 nan 0.000 0.538 215 V N 1.783 121.691 119.914 -0.011 0.000 2.742 215 V HA 0.367 4.487 4.120 0.000 0.000 0.302 215 V C 0.530 176.621 176.094 -0.005 0.000 1.133 215 V CA 1.455 63.745 62.300 -0.016 0.000 1.284 215 V CB 0.430 32.233 31.823 -0.034 0.000 0.850 215 V HN 0.867 nan 8.190 nan 0.000 0.494 216 D N 3.119 123.521 120.400 0.002 0.000 2.812 216 D HA 0.235 4.875 4.640 0.000 0.000 0.318 216 D C 0.606 176.914 176.300 0.014 0.000 1.234 216 D CA -0.145 53.859 54.000 0.007 0.000 0.989 216 D CB 0.874 41.679 40.800 0.009 0.000 1.442 216 D HN 0.330 nan 8.370 nan 0.000 0.537 217 E N 0.049 120.258 120.200 0.016 0.000 2.058 217 E HA -0.196 4.154 4.350 0.000 0.000 0.194 217 E C 1.044 177.660 176.600 0.027 0.000 0.997 217 E CA 2.020 58.432 56.400 0.021 0.000 0.801 217 E CB -0.403 29.307 29.700 0.017 0.000 0.746 217 E HN 0.431 nan 8.360 nan 0.000 0.450 218 D N -0.020 120.395 120.400 0.024 0.000 2.104 218 D HA -0.164 4.476 4.640 0.000 0.000 0.194 218 D C 1.809 178.133 176.300 0.040 0.000 0.994 218 D CA 1.754 55.771 54.000 0.028 0.000 0.830 218 D CB -0.533 40.280 40.800 0.023 0.000 0.959 218 D HN 0.349 nan 8.370 nan 0.000 0.452 219 A N 0.745 123.588 122.820 0.038 0.000 1.972 219 A HA -0.131 4.189 4.320 0.000 0.000 0.219 219 A C 2.556 180.190 177.584 0.082 0.000 1.169 219 A CA 1.121 53.189 52.037 0.052 0.000 0.635 219 A CB -0.618 18.400 19.000 0.029 0.000 0.810 219 A HN 0.150 nan 8.150 nan 0.000 0.446 220 V N 1.072 121.025 119.914 0.065 0.000 2.307 220 V HA -0.286 3.834 4.120 0.000 0.000 0.245 220 V C 2.607 178.775 176.094 0.123 0.000 1.045 220 V CA 2.247 64.602 62.300 0.093 0.000 1.024 220 V CB -0.960 30.897 31.823 0.056 0.000 0.651 220 V HN 0.916 nan 8.190 nan 0.000 0.449 221 E N 1.557 121.804 120.200 0.078 0.000 2.077 221 E HA -0.217 4.133 4.350 0.000 0.000 0.193 221 E C 2.172 178.807 176.600 0.059 0.000 0.989 221 E CA 1.560 57.996 56.400 0.060 0.000 0.800 221 E CB -0.531 29.192 29.700 0.037 0.000 0.746 221 E HN 0.476 nan 8.360 nan 0.000 0.452 222 A N 0.862 123.723 122.820 0.068 0.000 1.908 222 A HA -0.210 4.110 4.320 0.000 0.000 0.218 222 A C 2.130 179.756 177.584 0.070 0.000 1.181 222 A CA 1.539 53.611 52.037 0.057 0.000 0.627 222 A CB -1.044 17.994 19.000 0.063 0.000 0.818 222 A HN 0.507 nan 8.150 nan 0.000 0.445 223 Y N 0.522 120.823 120.300 0.002 0.000 2.128 223 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 223 Y C 2.021 177.918 175.900 -0.004 0.000 1.154 223 Y CA 1.869 59.971 58.100 0.003 0.000 1.149 223 Y CB -0.312 38.156 38.460 0.013 0.000 0.976 223 Y HN 0.228 nan 8.280 nan 0.000 0.505 224 L N -0.695 120.542 121.223 0.024 0.000 2.083 224 L HA -0.263 4.077 4.340 0.000 0.000 0.209 224 L C 2.400 179.202 176.870 -0.113 0.000 1.083 224 L CA 1.244 56.054 54.840 -0.051 0.000 0.752 224 L CB -0.640 41.435 42.059 0.026 0.000 0.899 224 L HN 0.295 nan 8.230 nan 0.000 0.433 225 L N -0.609 120.566 121.223 -0.079 0.000 2.093 225 L HA -0.189 4.151 4.340 0.000 0.000 0.208 225 L C 2.810 179.603 176.870 -0.129 0.000 1.085 225 L CA 1.005 55.796 54.840 -0.082 0.000 0.755 225 L CB -0.447 41.583 42.059 -0.048 0.000 0.904 225 L HN 0.250 nan 8.230 nan 0.000 0.435 226 R N 0.653 121.050 120.500 -0.171 0.000 2.081 226 R HA -0.159 4.181 4.340 0.000 0.000 0.235 226 R C 2.290 178.422 176.300 -0.280 0.000 1.131 226 R CA 1.302 57.271 56.100 -0.218 0.000 0.960 226 R CB -0.187 29.978 30.300 -0.226 0.000 0.856 226 R HN 0.297 nan 8.270 nan 0.000 0.436 227 L N 0.585 121.588 121.223 -0.366 0.000 2.046 227 L HA -0.191 4.149 4.340 0.000 0.000 0.208 227 L C 2.465 179.218 176.870 -0.195 0.000 1.077 227 L CA 1.709 56.366 54.840 -0.305 0.000 0.747 227 L CB -0.464 41.419 42.059 -0.293 0.000 0.896 227 L HN 0.203 nan 8.230 nan 0.000 0.432 228 K N 0.052 120.357 120.400 -0.158 0.000 2.057 228 K HA -0.229 4.091 4.320 0.000 0.000 0.207 228 K C 2.059 178.581 176.600 -0.130 0.000 1.049 228 K CA 1.499 57.715 56.287 -0.118 0.000 0.931 228 K CB -0.142 32.304 32.500 -0.090 0.000 0.714 228 K HN 0.287 nan 8.250 nan 0.000 0.440 229 E N 1.543 121.654 120.200 -0.148 0.000 2.153 229 E HA -0.116 4.234 4.350 0.000 0.000 0.194 229 E C 0.660 177.136 176.600 -0.207 0.000 0.988 229 E CA 0.672 56.974 56.400 -0.163 0.000 0.811 229 E CB 0.132 29.737 29.700 -0.158 0.000 0.746 229 E HN 0.274 nan 8.360 nan 0.000 0.466 233 R N 1.015 121.334 120.500 -0.303 0.000 2.090 233 R HA -0.009 4.331 4.340 0.000 0.000 0.228 233 R C 1.373 177.408 176.300 -0.443 0.000 1.110 233 R CA 2.212 58.000 56.100 -0.520 0.000 0.973 233 R CB 0.023 29.812 30.300 -0.852 0.000 0.869 233 R HN 0.280 nan 8.270 nan 0.000 0.440 234 G N -1.307 107.355 108.800 -0.230 0.000 2.179 234 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 234 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 234 G C -0.516 174.504 174.900 0.200 0.000 0.990 234 G CA 0.238 45.357 45.100 0.032 0.000 0.646 234 G HN 0.467 nan 8.290 nan 0.000 0.517 235 W N -1.047 120.209 121.300 -0.073 0.000 3.248 235 W HA 0.836 5.496 4.660 0.000 0.000 0.311 235 W C -0.361 176.096 176.519 -0.103 0.000 1.258 235 W CA -1.337 55.952 57.345 -0.094 0.000 1.191 235 W CB 0.597 30.005 29.460 -0.087 0.000 1.389 235 W HN 0.847 nan 8.180 nan 0.000 0.561 236 A N 1.747 124.618 122.820 0.085 0.000 2.295 236 A HA 0.853 5.173 4.320 0.000 0.000 0.318 236 A C -1.377 176.292 177.584 0.140 0.000 1.134 236 A CA -0.844 51.192 52.037 -0.003 0.000 0.827 236 A CB 1.319 20.276 19.000 -0.071 0.000 1.136 236 A HN 0.888 nan 8.150 nan 0.000 0.493 237 V N 2.044 122.004 119.914 0.077 0.000 2.540 237 V HA 0.428 4.548 4.120 0.000 0.000 0.302 237 V C -0.711 175.446 176.094 0.105 0.000 1.035 237 V CA -0.699 61.681 62.300 0.133 0.000 0.873 237 V CB 1.890 33.775 31.823 0.103 0.000 0.992 237 V HN 0.927 nan 8.190 nan 0.000 0.428 238 N N 3.528 122.303 118.700 0.126 0.000 2.573 238 N HA 0.301 5.041 4.740 0.000 0.000 0.262 238 N C -1.397 174.232 175.510 0.198 0.000 1.029 238 N CA -0.447 52.679 53.050 0.127 0.000 0.882 238 N CB 1.002 39.532 38.487 0.071 0.000 1.204 238 N HN 0.473 nan 8.380 nan 0.000 0.519 239 F N 3.728 123.694 119.950 0.027 0.000 2.387 239 F HA 0.465 4.992 4.527 0.000 0.000 0.332 239 F C 1.230 177.043 175.800 0.022 0.000 1.174 239 F CA -0.580 57.434 58.000 0.022 0.000 1.257 239 F CB -0.151 38.865 39.000 0.027 0.000 1.569 239 F HN 0.687 nan 8.300 nan 0.000 0.554 240 G N 2.614 111.342 108.800 -0.121 0.000 2.221 240 G HA2 -0.332 3.628 3.960 0.000 0.000 0.265 240 G HA3 -0.332 3.628 3.960 0.000 0.000 0.265 240 G C 0.831 175.701 174.900 -0.049 0.000 1.041 240 G CA 0.632 45.641 45.100 -0.151 0.000 0.807 240 G HN 0.593 nan 8.290 nan 0.000 0.502 241 E N -1.080 119.130 120.200 0.017 0.000 2.307 241 E HA 0.033 4.383 4.350 0.000 0.000 0.195 241 E C 2.540 179.166 176.600 0.044 0.000 0.975 241 E CA 1.024 57.450 56.400 0.044 0.000 0.878 241 E CB 0.091 29.840 29.700 0.082 0.000 0.845 241 E HN 0.623 nan 8.360 nan 0.000 0.488 242 T N -1.946 112.636 114.554 0.046 0.000 3.031 242 T HA 0.052 4.402 4.350 0.000 0.000 0.254 242 T C 1.003 175.728 174.700 0.042 0.000 1.060 242 T CA 0.112 62.244 62.100 0.054 0.000 1.135 242 T CB 0.515 69.428 68.868 0.075 0.000 0.896 242 T HN -0.006 nan 8.240 nan 0.000 0.472 243 S N 0.403 116.120 115.700 0.028 0.000 2.572 243 S HA 0.433 4.903 4.470 0.000 0.000 0.274 243 S C 0.805 175.398 174.600 -0.011 0.000 1.150 243 S CA -0.893 57.317 58.200 0.016 0.000 0.944 243 S CB 1.165 64.383 63.200 0.031 0.000 1.071 243 S HN 0.452 nan 8.310 nan 0.000 0.479 244 I N 1.405 121.962 120.570 -0.022 0.000 2.700 244 I HA -0.015 4.155 4.170 0.000 0.000 0.261 244 I C 1.266 177.348 176.117 -0.059 0.000 1.219 244 I CA 1.342 62.609 61.300 -0.055 0.000 1.463 244 I CB -0.313 37.660 38.000 -0.044 0.000 1.092 244 I HN 0.641 nan 8.210 nan 0.000 0.452 245 E N 1.149 121.337 120.200 -0.021 0.000 2.481 245 E HA 0.101 4.451 4.350 0.000 0.000 0.195 245 E C -0.081 176.518 176.600 -0.001 0.000 1.047 245 E CA 0.269 56.671 56.400 0.003 0.000 0.867 245 E CB 0.234 29.951 29.700 0.028 0.000 0.858 245 E HN 0.680 nan 8.360 nan 0.000 0.513 246 E N 0.047 120.232 120.200 -0.025 0.000 2.312 246 E HA 0.495 4.845 4.350 0.000 0.000 0.267 246 E C -1.276 175.300 176.600 -0.039 0.000 0.894 246 E CA -0.714 55.674 56.400 -0.021 0.000 0.773 246 E CB 3.057 32.763 29.700 0.008 0.000 1.241 246 E HN -0.188 nan 8.360 nan 0.000 0.432 247 V N 0.718 120.618 119.914 -0.024 0.000 2.823 247 V HA 0.832 4.953 4.120 0.000 0.000 0.312 247 V C -0.223 175.877 176.094 0.010 0.000 1.072 247 V CA -0.501 61.812 62.300 0.021 0.000 0.937 247 V CB 2.196 34.049 31.823 0.051 0.000 1.013 247 V HN 0.781 nan 8.190 nan 0.000 0.430 248 G N 1.890 110.709 108.800 0.031 0.000 2.719 248 G HA2 0.701 4.661 3.960 0.000 0.000 0.298 248 G HA3 0.701 4.661 3.960 0.000 0.000 0.298 248 G C -1.374 173.537 174.900 0.018 0.000 1.411 248 G CA -0.412 44.682 45.100 -0.010 0.000 0.991 248 G HN 1.051 nan 8.290 nan 0.000 0.509 249 V N -1.276 118.625 119.914 -0.023 0.000 2.823 249 V HA 1.004 5.125 4.120 0.000 0.000 0.312 249 V C -0.014 176.056 176.094 -0.040 0.000 1.072 249 V CA -0.825 61.476 62.300 0.001 0.000 0.937 249 V CB 1.277 33.024 31.823 -0.128 0.000 1.013 249 V HN 1.875 nan 8.190 nan 0.000 0.430 250 A N 2.426 125.250 122.820 0.006 0.000 2.549 250 A HA 0.946 5.266 4.320 0.000 0.000 0.297 250 A C -0.548 177.015 177.584 -0.035 0.000 1.061 250 A CA -0.512 51.485 52.037 -0.066 0.000 0.690 250 A CB 2.046 20.963 19.000 -0.140 0.000 1.287 250 A HN 1.163 nan 8.150 nan 0.000 0.402 251 S N 1.964 117.610 115.700 -0.089 0.000 2.540 251 S HA 0.795 5.265 4.470 0.000 0.000 0.275 251 S C -3.034 171.459 174.600 -0.178 0.000 1.123 251 S CA -1.024 57.138 58.200 -0.064 0.000 0.907 251 S CB 2.308 65.516 63.200 0.015 0.000 1.081 251 S HN 0.626 nan 8.310 nan 0.000 0.476 252 P HA 0.351 nan 4.420 nan 0.000 0.277 252 P C -1.080 175.963 177.300 -0.428 0.000 1.240 252 P CA -0.398 62.446 63.100 -0.427 0.000 0.798 252 P CB 0.639 31.989 31.700 -0.582 0.000 0.979 253 V N 3.489 123.147 119.914 -0.428 0.000 2.513 253 V HA 0.354 4.474 4.120 0.000 0.000 0.299 253 V C -0.476 175.395 176.094 -0.372 0.000 1.035 253 V CA -0.384 61.761 62.300 -0.259 0.000 0.889 253 V CB 0.905 32.682 31.823 -0.077 0.000 0.988 253 V HN 0.411 nan 8.190 nan 0.000 0.440 254 Y N 2.130 122.455 120.300 0.041 0.000 2.468 254 Y HA 0.543 5.093 4.550 0.000 0.000 0.342 254 Y C 0.318 176.250 175.900 0.053 0.000 1.021 254 Y CA -1.207 56.918 58.100 0.042 0.000 1.079 254 Y CB 1.402 39.877 38.460 0.025 0.000 1.226 254 Y HN 0.817 nan 8.280 nan 0.000 0.460 255 D N -0.755 119.770 120.400 0.209 0.000 2.478 255 D HA 0.043 4.683 4.640 0.000 0.000 0.274 255 D C 0.842 177.230 176.300 0.148 0.000 1.234 255 D CA -0.298 53.801 54.000 0.165 0.000 1.069 255 D CB 0.093 40.971 40.800 0.129 0.000 1.113 255 D HN 0.797 nan 8.370 nan 0.000 0.571 256 H N -2.204 116.911 119.070 0.074 0.000 2.546 256 H HA 0.201 4.757 4.556 0.000 0.000 0.277 256 H C 1.134 176.488 175.328 0.043 0.000 1.004 256 H CA 0.627 56.706 56.048 0.053 0.000 1.231 256 H CB -0.007 29.779 29.762 0.039 0.000 1.382 256 H HN 0.204 nan 8.280 nan 0.000 0.580 257 R N 0.198 120.470 120.500 -0.380 0.000 2.334 257 R HA 0.207 4.547 4.340 0.000 0.000 0.216 257 R C 0.868 177.112 176.300 -0.094 0.000 0.905 257 R CA 0.398 56.334 56.100 -0.274 0.000 1.064 257 R CB 0.752 30.860 30.300 -0.319 0.000 1.046 257 R HN 0.585 nan 8.270 nan 0.000 0.508 258 G N 1.313 110.097 108.800 -0.026 0.000 2.141 258 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 258 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 258 G C -0.050 174.932 174.900 0.137 0.000 0.982 258 G CA -0.208 44.894 45.100 0.004 0.000 0.662 258 G HN 0.255 nan 8.290 nan 0.000 0.527 262 A N -0.154 122.779 122.820 0.188 0.000 2.438 262 A HA 0.904 5.224 4.320 0.000 0.000 0.301 262 A C -0.920 176.718 177.584 0.090 0.000 1.101 262 A CA 0.189 52.400 52.037 0.289 0.000 0.621 262 A CB 1.031 20.128 19.000 0.161 0.000 1.350 262 A HN 1.429 nan 8.150 nan 0.000 0.496 263 S N -0.909 114.822 115.700 0.050 0.000 2.540 263 S HA 0.629 5.099 4.470 0.000 0.000 0.275 263 S C -1.296 173.259 174.600 -0.075 0.000 1.123 263 S CA -0.355 57.731 58.200 -0.190 0.000 0.907 263 S CB 1.534 64.404 63.200 -0.550 0.000 1.081 263 S HN 1.322 nan 8.310 nan 0.000 0.476 264 V N 4.665 124.522 119.914 -0.095 0.000 2.465 264 V HA 0.559 4.680 4.120 0.000 0.000 0.279 264 V C -0.237 175.806 176.094 -0.085 0.000 1.045 264 V CA -0.564 61.698 62.300 -0.063 0.000 0.938 264 V CB 1.137 32.925 31.823 -0.059 0.000 0.986 264 V HN 0.749 nan 8.190 nan 0.000 0.467 265 L N 6.652 127.834 121.223 -0.067 0.000 2.365 265 L HA 0.657 4.997 4.340 0.000 0.000 0.273 265 L C -0.652 176.171 176.870 -0.078 0.000 1.000 265 L CA 0.014 54.804 54.840 -0.083 0.000 0.819 265 L CB 1.620 43.627 42.059 -0.086 0.000 1.284 265 L HN 0.551 nan 8.230 nan 0.000 0.418 266 I N 7.360 127.874 120.570 -0.092 0.000 2.371 266 I HA 0.389 4.559 4.170 0.000 0.000 0.282 266 I C -2.263 173.804 176.117 -0.083 0.000 1.031 266 I CA -1.591 59.655 61.300 -0.091 0.000 1.180 266 I CB 1.455 39.386 38.000 -0.114 0.000 1.336 266 I HN 0.485 nan 8.210 nan 0.000 0.467 267 P HA 0.579 nan 4.420 nan 0.000 0.290 267 P C -1.104 176.154 177.300 -0.070 0.000 1.275 267 P CA -0.364 62.696 63.100 -0.067 0.000 0.841 267 P CB 2.377 34.042 31.700 -0.059 0.000 1.042 268 A N 3.110 125.887 122.820 -0.072 0.000 2.604 268 A HA 0.721 5.041 4.320 0.000 0.000 0.295 268 A C -2.970 174.550 177.584 -0.107 0.000 1.067 268 A CA -1.672 50.299 52.037 -0.110 0.000 0.683 268 A CB 1.130 20.050 19.000 -0.134 0.000 1.281 268 A HN 0.355 nan 8.150 nan 0.000 0.407 269 P HA 0.179 nan 4.420 nan 0.000 0.275 269 P C 0.131 177.324 177.300 -0.179 0.000 1.227 269 P CA -0.012 63.033 63.100 -0.092 0.000 0.781 269 P CB 1.220 32.924 31.700 0.006 0.000 0.906 270 K N 2.833 123.196 120.400 -0.062 0.000 2.148 270 K HA -0.140 4.180 4.320 0.000 0.000 0.204 270 K C 1.828 178.374 176.600 -0.089 0.000 1.050 270 K CA 1.252 57.479 56.287 -0.100 0.000 0.942 270 K CB -0.657 31.763 32.500 -0.132 0.000 0.724 270 K HN 0.462 nan 8.250 nan 0.000 0.446 271 F N 1.438 121.356 119.950 -0.053 0.000 2.307 271 F HA -0.167 4.360 4.527 0.000 0.000 0.301 271 F C 1.473 177.265 175.800 -0.013 0.000 1.076 271 F CA 1.006 58.986 58.000 -0.033 0.000 1.383 271 F CB -0.313 38.669 39.000 -0.030 0.000 1.055 271 F HN -0.040 nan 8.300 nan 0.000 0.526 272 R N 0.502 120.522 120.500 -0.801 0.000 2.509 272 R HA 0.419 4.760 4.340 0.000 0.000 0.300 272 R C -1.006 175.149 176.300 -0.242 0.000 0.985 272 R CA -0.029 55.766 56.100 -0.508 0.000 1.092 272 R CB -0.109 29.774 30.300 -0.695 0.000 1.237 272 R HN 0.240 nan 8.270 nan 0.000 0.546 273 V N 2.410 122.230 119.914 -0.156 0.000 2.304 273 V HA 0.234 4.354 4.120 0.000 0.000 0.278 273 V C 0.327 176.496 176.094 0.126 0.000 1.018 273 V CA -0.785 61.507 62.300 -0.014 0.000 0.814 273 V CB 1.126 32.960 31.823 0.018 0.000 1.021 273 V HN 0.427 nan 8.190 nan 0.000 0.440 274 S N 3.086 118.850 115.700 0.108 0.000 2.655 274 S HA 0.287 4.757 4.470 0.000 0.000 0.265 274 S C 1.080 175.765 174.600 0.141 0.000 1.240 274 S CA -0.058 58.245 58.200 0.171 0.000 0.986 274 S CB 1.373 64.626 63.200 0.088 0.000 0.985 274 S HN 0.608 nan 8.310 nan 0.000 0.562 275 Q N 0.876 120.717 119.800 0.068 0.000 2.062 275 Q HA -0.235 4.106 4.340 0.000 0.000 0.209 275 Q C 1.272 177.202 176.000 -0.118 0.000 0.996 275 Q CA 2.832 58.520 55.803 -0.192 0.000 0.859 275 Q CB -0.941 27.708 28.738 -0.148 0.000 0.920 275 Q HN 0.905 nan 8.270 nan 0.000 0.415 276 D N -1.311 119.061 120.400 -0.046 0.000 2.149 276 D HA -0.142 4.498 4.640 0.000 0.000 0.198 276 D C 1.677 177.952 176.300 -0.042 0.000 0.990 276 D CA 1.799 55.778 54.000 -0.036 0.000 0.839 276 D CB -0.224 40.566 40.800 -0.018 0.000 0.948 276 D HN 0.279 nan 8.370 nan 0.000 0.460 277 T N 0.516 115.050 114.554 -0.032 0.000 2.857 277 T HA -0.062 4.288 4.350 0.000 0.000 0.266 277 T C 1.788 176.447 174.700 -0.068 0.000 1.048 277 T CA 0.180 62.253 62.100 -0.045 0.000 1.139 277 T CB -0.255 68.595 68.868 -0.029 0.000 0.874 277 T HN 0.028 nan 8.240 nan 0.000 0.455 278 L N 2.203 123.394 121.223 -0.053 0.000 1.990 278 L HA -0.155 4.185 4.340 0.000 0.000 0.213 278 L C 2.104 178.907 176.870 -0.112 0.000 1.072 278 L CA 1.924 56.722 54.840 -0.070 0.000 0.755 278 L CB -0.789 41.181 42.059 -0.148 0.000 0.889 278 L HN 0.192 nan 8.230 nan 0.000 0.432 279 N N -1.211 117.446 118.700 -0.071 0.000 2.120 279 N HA -0.214 4.526 4.740 0.000 0.000 0.188 279 N C 2.027 177.419 175.510 -0.197 0.000 1.024 279 N CA 1.519 54.559 53.050 -0.016 0.000 0.852 279 N CB -0.199 38.315 38.487 0.046 0.000 1.003 279 N HN 0.601 nan 8.380 nan 0.000 0.424 280 S N -0.183 115.421 115.700 -0.160 0.000 2.402 280 S HA -0.056 4.414 4.470 0.000 0.000 0.229 280 S C 1.979 176.413 174.600 -0.275 0.000 1.021 280 S CA 0.668 58.756 58.200 -0.186 0.000 0.974 280 S CB -0.578 62.554 63.200 -0.113 0.000 0.800 280 S HN 0.354 nan 8.310 nan 0.000 0.484 281 L N 1.178 122.232 121.223 -0.282 0.000 2.109 281 L HA 0.101 4.441 4.340 0.000 0.000 0.207 281 L C 3.039 179.599 176.870 -0.516 0.000 1.086 281 L CA 1.037 55.694 54.840 -0.305 0.000 0.760 281 L CB -1.224 40.706 42.059 -0.216 0.000 0.910 281 L HN 0.527 nan 8.230 nan 0.000 0.437 282 G N -0.001 108.300 108.800 -0.832 0.000 2.459 282 G HA2 -0.260 3.701 3.960 0.000 0.000 0.217 282 G HA3 -0.260 3.701 3.960 0.000 0.000 0.217 282 G C 1.407 175.239 174.900 -1.780 0.000 1.183 282 G CA 0.732 44.700 45.100 -1.886 0.000 0.776 282 G HN 0.396 nan 8.290 nan 0.000 0.552 283 E N 0.525 119.951 120.200 -1.290 0.000 2.077 283 E HA 0.022 4.372 4.350 0.000 0.000 0.193 283 E C 2.897 179.286 176.600 -0.352 0.000 0.989 283 E CA 0.798 56.827 56.400 -0.618 0.000 0.800 283 E CB -0.198 29.331 29.700 -0.286 0.000 0.746 283 E HN 0.406 nan 8.360 nan 0.000 0.452 284 A N 0.728 123.349 122.820 -0.332 0.000 1.902 284 A HA -0.218 4.102 4.320 0.000 0.000 0.217 284 A C 2.368 179.834 177.584 -0.197 0.000 1.181 284 A CA 1.305 53.215 52.037 -0.212 0.000 0.623 284 A CB -1.076 17.815 19.000 -0.181 0.000 0.818 284 A HN 0.485 nan 8.150 nan 0.000 0.443 285 C N -0.711 118.428 119.300 -0.267 0.000 2.429 285 C HA 0.066 4.526 4.460 0.000 0.000 0.277 285 C C 3.172 178.091 174.990 -0.118 0.000 1.262 285 C CA 1.286 60.186 59.018 -0.196 0.000 1.733 285 C CB -1.302 26.292 27.740 -0.244 0.000 2.010 285 C HN 0.669 nan 8.230 nan 0.000 0.483 286 A N 0.175 122.929 122.820 -0.109 0.000 1.898 286 A HA 0.141 4.461 4.320 0.000 0.000 0.216 286 A C 2.453 180.042 177.584 0.008 0.000 1.181 286 A CA 2.101 54.151 52.037 0.021 0.000 0.620 286 A CB -1.094 18.007 19.000 0.167 0.000 0.819 286 A HN 0.815 nan 8.150 nan 0.000 0.442 287 A N -0.124 122.678 122.820 -0.031 0.000 1.902 287 A HA 0.183 4.503 4.320 0.000 0.000 0.217 287 A C 2.491 180.062 177.584 -0.022 0.000 1.181 287 A CA 2.006 54.031 52.037 -0.020 0.000 0.623 287 A CB -0.959 18.018 19.000 -0.038 0.000 0.818 287 A HN 1.001 nan 8.150 nan 0.000 0.443 288 A N -0.056 122.738 122.820 -0.043 0.000 1.877 288 A HA 0.168 4.488 4.320 0.000 0.000 0.216 288 A C 2.515 180.087 177.584 -0.020 0.000 1.186 288 A CA 2.070 54.084 52.037 -0.038 0.000 0.620 288 A CB -1.073 17.892 19.000 -0.059 0.000 0.822 288 A HN 1.080 nan 8.150 nan 0.000 0.443 289 A N -0.181 122.628 122.820 -0.019 0.000 1.940 289 A HA 0.131 4.451 4.320 0.000 0.000 0.219 289 A C 2.461 180.062 177.584 0.027 0.000 1.176 289 A CA 2.124 54.156 52.037 -0.008 0.000 0.631 289 A CB -0.916 18.070 19.000 -0.023 0.000 0.814 289 A HN 1.058 nan 8.150 nan 0.000 0.446 290 A N -0.315 122.528 122.820 0.039 0.000 1.930 290 A HA -0.118 4.203 4.320 0.000 0.000 0.217 290 A C 2.105 179.717 177.584 0.045 0.000 1.175 290 A CA 1.658 53.730 52.037 0.059 0.000 0.627 290 A CB -0.365 18.667 19.000 0.053 0.000 0.815 290 A HN 0.539 nan 8.150 nan 0.000 0.443 291 K N -0.327 120.088 120.400 0.025 0.000 2.026 291 K HA -0.091 4.229 4.320 0.000 0.000 0.208 291 K C 1.939 178.556 176.600 0.028 0.000 1.048 291 K CA 1.512 57.811 56.287 0.020 0.000 0.929 291 K CB -0.465 32.037 32.500 0.004 0.000 0.713 291 K HN 0.311 nan 8.250 nan 0.000 0.439 292 V N 1.388 121.318 119.914 0.026 0.000 2.233 292 V HA -0.285 3.835 4.120 0.000 0.000 0.247 292 V C 2.254 178.380 176.094 0.054 0.000 1.050 292 V CA 2.267 64.588 62.300 0.036 0.000 1.010 292 V CB -0.859 30.982 31.823 0.029 0.000 0.637 292 V HN 0.411 nan 8.190 nan 0.000 0.444 293 T N -0.044 114.550 114.554 0.067 0.000 2.653 293 T HA -0.269 4.081 4.350 0.000 0.000 0.268 293 T C 1.923 176.677 174.700 0.091 0.000 1.035 293 T CA 2.412 64.575 62.100 0.104 0.000 1.154 293 T CB -0.538 68.423 68.868 0.155 0.000 0.862 293 T HN 0.618 nan 8.240 nan 0.000 0.441 294 T N 1.714 116.310 114.554 0.069 0.000 2.746 294 T HA -0.070 4.280 4.350 0.000 0.000 0.267 294 T C 1.979 176.708 174.700 0.049 0.000 1.039 294 T CA 0.999 63.132 62.100 0.055 0.000 1.142 294 T CB -0.209 68.683 68.868 0.040 0.000 0.866 294 T HN 0.394 nan 8.240 nan 0.000 0.444 295 R N 0.471 120.999 120.500 0.046 0.000 2.316 295 R HA 0.197 4.537 4.340 0.000 0.000 0.202 295 R C 1.623 177.951 176.300 0.047 0.000 1.029 295 R CA 0.424 56.548 56.100 0.040 0.000 1.018 295 R CB -0.221 30.101 30.300 0.037 0.000 0.888 295 R HN 0.368 nan 8.270 nan 0.000 0.471 296 L N -0.633 120.628 121.223 0.063 0.000 2.607 296 L HA 0.206 4.546 4.340 0.000 0.000 0.228 296 L C 1.071 177.992 176.870 0.084 0.000 1.123 296 L CA 0.196 55.082 54.840 0.077 0.000 0.890 296 L CB 0.428 42.547 42.059 0.100 0.000 1.103 296 L HN 0.402 nan 8.230 nan 0.000 0.468 297 G N -0.040 108.801 108.800 0.068 0.000 2.162 297 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 297 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 297 G C 0.579 175.549 174.900 0.118 0.000 0.976 297 G CA 0.069 45.209 45.100 0.067 0.000 0.655 297 G HN 0.506 nan 8.290 nan 0.000 0.533 298 G N -0.548 108.331 108.800 0.131 0.000 2.525 298 G HA2 0.865 4.825 3.960 0.000 0.000 0.287 298 G HA3 0.865 4.825 3.960 0.000 0.000 0.287 298 G C 0.043 174.999 174.900 0.093 0.000 1.350 298 G CA -0.042 45.141 45.100 0.139 0.000 1.039 298 G HN 1.335 nan 8.290 nan 0.000 0.513 299 R N -2.567 117.971 120.500 0.064 0.000 2.716 299 R HA 0.716 5.056 4.340 0.000 0.000 0.271 299 R C -0.225 176.010 176.300 -0.109 0.000 1.028 299 R CA -0.333 55.775 56.100 0.013 0.000 0.883 299 R CB 0.898 31.193 30.300 -0.008 0.000 1.250 299 R HN 0.781 nan 8.270 nan 0.000 0.465 300 A N 1.371 124.112 122.820 -0.133 0.000 3.623 300 A HA 0.657 4.977 4.320 0.000 0.000 0.157 300 A C -1.589 175.835 177.584 -0.266 0.000 1.850 300 A CA -0.764 51.068 52.037 -0.341 0.000 1.186 300 A CB -1.452 17.508 19.000 -0.067 0.000 1.824 300 A HN 0.770 nan 8.150 nan 0.000 0.710 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 301 P CB 0.000 31.655 31.700 -0.075 0.000 0.726