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 2qgq_1_F DATA FIRST_RESID 136 DATA SEQUENCE ERPYAYVKIS DXXXXXXXXX XXXXXXGSLR SRSIEDITRE VEDLLKEGKK DATA SEQUENCE EIILVAQDTT SYGIDLYRKQ ALPDLLRRLN SLNGEFWIRV XYLHPDHLTE DATA SEQUENCE EIISAXLELD KVVKYFDVPV QHGSDKILKL XGRTKSSEEL KKXLSSIRER DATA SEQUENCE FPDAVLRTSI IVGFPGETEE DFEELKQFVE EIQFDKLGAF VYSDXXXXXX DATA SEQUENCE XXXXXKVDPE XAKRRQEELL LLQAEISNSR LDRFVGKKLK FLVEGKEGKF DATA SEQUENCE LVGRTWTEAP EVDGVVFVRG KGKIGDFLEV VIKEHDEYDX WGSVI 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 136 E HA 0.000 nan 4.350 nan 0.000 0.291 136 E C 0.000 176.508 176.600 -0.153 0.000 1.382 136 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 136 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 137 R N 2.534 122.898 120.500 -0.228 0.000 2.539 137 R HA 0.235 4.575 4.340 0.001 0.000 0.275 137 R C -1.727 174.391 176.300 -0.303 0.000 1.077 137 R CA -1.178 54.737 56.100 -0.308 0.000 1.097 137 R CB 0.459 30.392 30.300 -0.611 0.000 1.018 137 R HN 0.043 nan 8.270 nan 0.000 0.483 138 P HA -0.064 nan 4.420 nan 0.000 0.245 138 P C -1.003 176.227 177.300 -0.116 0.000 1.212 138 P CA 0.755 63.745 63.100 -0.183 0.000 0.774 138 P CB 0.074 31.647 31.700 -0.212 0.000 0.999 139 Y N -1.419 118.775 120.300 -0.176 0.000 2.570 139 Y HA 0.814 5.365 4.550 0.001 0.000 0.345 139 Y C -1.079 174.683 175.900 -0.230 0.000 1.014 139 Y CA -1.860 56.124 58.100 -0.193 0.000 1.063 139 Y CB 1.214 39.542 38.460 -0.221 0.000 1.272 139 Y HN -0.049 nan 8.280 nan 0.000 0.477 140 A N 1.695 124.462 122.820 -0.088 0.000 2.520 140 A HA 0.635 4.956 4.320 0.001 0.000 0.298 140 A C -2.307 175.213 177.584 -0.108 0.000 1.051 140 A CA -0.871 51.077 52.037 -0.148 0.000 0.690 140 A CB 0.669 19.609 19.000 -0.099 0.000 1.281 140 A HN 0.788 nan 8.150 nan 0.000 0.402 141 Y N 0.839 121.213 120.300 0.124 0.000 2.313 141 Y HA 0.472 5.023 4.550 0.001 0.000 0.332 141 Y C 0.249 176.189 175.900 0.066 0.000 1.071 141 Y CA -0.315 57.854 58.100 0.115 0.000 1.169 141 Y CB 1.728 40.266 38.460 0.130 0.000 1.192 141 Y HN 0.361 nan 8.280 nan 0.000 0.487 142 V N 4.679 124.718 119.914 0.209 0.000 2.378 142 V HA 0.220 4.341 4.120 0.001 0.000 0.288 142 V C -0.260 175.903 176.094 0.115 0.000 1.016 142 V CA -1.376 60.993 62.300 0.116 0.000 0.840 142 V CB 1.362 33.218 31.823 0.054 0.000 0.994 142 V HN 0.611 nan 8.190 nan 0.000 0.431 143 K N 5.116 125.574 120.400 0.096 0.000 2.273 143 K HA 0.327 4.648 4.320 0.001 0.000 0.287 143 K C 1.102 177.744 176.600 0.071 0.000 1.089 143 K CA -0.332 56.004 56.287 0.082 0.000 0.909 143 K CB 0.561 33.098 32.500 0.062 0.000 1.123 143 K HN 0.819 nan 8.250 nan 0.000 0.473 144 I N -0.380 120.231 120.570 0.068 0.000 3.251 144 I HA 0.070 4.240 4.170 0.001 0.000 0.277 144 I C -0.185 176.061 176.117 0.215 0.000 1.268 144 I CA -0.087 61.255 61.300 0.071 0.000 1.449 144 I CB 0.301 38.225 38.000 -0.127 0.000 1.083 144 I HN 0.185 nan 8.210 nan 0.000 0.464 145 S N 0.111 115.909 115.700 0.163 0.000 2.611 145 S HA 0.517 4.988 4.470 0.001 0.000 0.268 145 S C -1.550 173.094 174.600 0.073 0.000 1.156 145 S CA -0.737 57.548 58.200 0.143 0.000 0.817 145 S CB 2.100 65.407 63.200 0.177 0.000 1.122 145 S HN 0.595 nan 8.310 nan 0.000 0.466 163 S N 1.291 116.983 115.700 -0.014 0.000 2.560 163 S HA 0.334 4.805 4.470 0.001 0.000 0.284 163 S C 0.553 175.140 174.600 -0.021 0.000 1.327 163 S CA -0.505 57.683 58.200 -0.020 0.000 1.055 163 S CB 0.165 63.350 63.200 -0.023 0.000 0.868 163 S HN 0.574 nan 8.310 nan 0.000 0.506 164 L N 5.647 126.853 121.223 -0.027 0.000 2.534 164 L HA 0.243 4.584 4.340 0.001 0.000 0.271 164 L C -0.087 176.761 176.870 -0.036 0.000 1.178 164 L CA 0.830 55.653 54.840 -0.028 0.000 0.907 164 L CB -0.073 41.962 42.059 -0.041 0.000 1.164 164 L HN 0.710 nan 8.230 nan 0.000 0.482 165 R N 3.530 124.017 120.500 -0.021 0.000 2.412 165 R HA 0.292 4.633 4.340 0.001 0.000 0.304 165 R C -0.263 176.036 176.300 -0.002 0.000 1.066 165 R CA -0.446 55.639 56.100 -0.025 0.000 0.923 165 R CB 1.318 31.609 30.300 -0.015 0.000 1.156 165 R HN 0.685 nan 8.270 nan 0.000 0.513 166 S N 2.247 117.928 115.700 -0.031 0.000 2.608 166 S HA 0.620 5.091 4.470 0.001 0.000 0.291 166 S C 0.129 174.759 174.600 0.051 0.000 1.146 166 S CA -0.896 57.324 58.200 0.034 0.000 1.043 166 S CB 2.102 65.241 63.200 -0.101 0.000 1.037 166 S HN 0.417 nan 8.310 nan 0.000 0.520 167 R N 1.253 121.866 120.500 0.188 0.000 2.500 167 R HA 0.481 4.821 4.340 0.001 0.000 0.275 167 R C 0.513 176.955 176.300 0.237 0.000 1.051 167 R CA -0.428 55.766 56.100 0.155 0.000 1.088 167 R CB 0.980 31.365 30.300 0.142 0.000 1.063 167 R HN 0.906 nan 8.270 nan 0.000 0.511 168 S N 1.121 116.917 115.700 0.159 0.000 2.584 168 S HA 0.063 4.534 4.470 0.001 0.000 0.270 168 S C 1.425 176.220 174.600 0.324 0.000 1.346 168 S CA -0.549 57.798 58.200 0.246 0.000 1.018 168 S CB 0.461 63.757 63.200 0.160 0.000 0.899 168 S HN 0.581 nan 8.310 nan 0.000 0.542 169 I N 0.989 121.804 120.570 0.409 0.000 2.286 169 I HA -0.158 4.013 4.170 0.001 0.000 0.248 169 I C 2.434 178.634 176.117 0.139 0.000 1.115 169 I CA 1.427 62.877 61.300 0.250 0.000 1.392 169 I CB -0.490 37.609 38.000 0.165 0.000 1.065 169 I HN 0.665 nan 8.210 nan 0.000 0.418 170 E N 0.905 121.186 120.200 0.134 0.000 2.051 170 E HA -0.210 4.140 4.350 0.001 0.000 0.192 170 E C 1.795 178.435 176.600 0.066 0.000 0.991 170 E CA 1.282 57.732 56.400 0.083 0.000 0.799 170 E CB -0.239 29.507 29.700 0.077 0.000 0.748 170 E HN 0.387 nan 8.360 nan 0.000 0.449 171 D N 0.019 120.466 120.400 0.078 0.000 2.117 171 D HA -0.103 4.538 4.640 0.001 0.000 0.197 171 D C 2.013 178.340 176.300 0.045 0.000 0.987 171 D CA 0.801 54.835 54.000 0.056 0.000 0.829 171 D CB -0.195 40.641 40.800 0.061 0.000 0.961 171 D HN 0.189 nan 8.370 nan 0.000 0.460 172 I N 0.880 121.485 120.570 0.058 0.000 2.226 172 I HA -0.242 3.929 4.170 0.001 0.000 0.245 172 I C 2.269 178.388 176.117 0.004 0.000 1.100 172 I CA 1.080 62.395 61.300 0.026 0.000 1.374 172 I CB -0.408 37.596 38.000 0.007 0.000 1.057 172 I HN -0.028 nan 8.210 nan 0.000 0.413 173 T N 0.308 114.871 114.554 0.014 0.000 2.746 173 T HA -0.171 4.180 4.350 0.001 0.000 0.267 173 T C 2.052 176.745 174.700 -0.012 0.000 1.039 173 T CA 1.216 63.316 62.100 0.000 0.000 1.142 173 T CB -0.244 68.635 68.868 0.017 0.000 0.866 173 T HN 0.286 nan 8.240 nan 0.000 0.444 174 R N 0.598 121.098 120.500 -0.000 0.000 2.096 174 R HA -0.077 4.264 4.340 0.001 0.000 0.235 174 R C 2.615 178.903 176.300 -0.021 0.000 1.127 174 R CA 1.380 57.476 56.100 -0.007 0.000 0.968 174 R CB -0.190 30.113 30.300 0.004 0.000 0.861 174 R HN 0.560 nan 8.270 nan 0.000 0.440 175 E N 0.406 120.596 120.200 -0.017 0.000 2.051 175 E HA -0.164 4.187 4.350 0.001 0.000 0.192 175 E C 1.874 178.444 176.600 -0.051 0.000 0.991 175 E CA 1.365 57.750 56.400 -0.024 0.000 0.799 175 E CB 0.142 29.836 29.700 -0.010 0.000 0.748 175 E HN 0.080 nan 8.360 nan 0.000 0.449 176 V N 1.325 121.200 119.914 -0.066 0.000 2.295 176 V HA -0.241 3.879 4.120 0.001 0.000 0.246 176 V C 2.474 178.475 176.094 -0.155 0.000 1.049 176 V CA 2.166 64.394 62.300 -0.120 0.000 1.024 176 V CB -0.669 31.073 31.823 -0.135 0.000 0.648 176 V HN 0.318 nan 8.190 nan 0.000 0.447 177 E N 0.731 120.861 120.200 -0.115 0.000 2.118 177 E HA -0.251 4.100 4.350 0.001 0.000 0.195 177 E C 1.714 178.258 176.600 -0.092 0.000 0.992 177 E CA 1.848 58.184 56.400 -0.106 0.000 0.804 177 E CB -0.432 29.234 29.700 -0.057 0.000 0.741 177 E HN 0.618 nan 8.360 nan 0.000 0.458 178 D N -0.566 119.790 120.400 -0.073 0.000 2.117 178 D HA -0.095 4.546 4.640 0.001 0.000 0.198 178 D C 1.965 178.218 176.300 -0.078 0.000 0.982 178 D CA 0.965 54.928 54.000 -0.061 0.000 0.828 178 D CB -0.173 40.599 40.800 -0.046 0.000 0.967 178 D HN 0.219 nan 8.370 nan 0.000 0.464 179 L N 0.046 121.212 121.223 -0.096 0.000 2.042 179 L HA -0.155 4.186 4.340 0.001 0.000 0.210 179 L C 2.401 179.193 176.870 -0.130 0.000 1.076 179 L CA 0.750 55.525 54.840 -0.109 0.000 0.749 179 L CB -0.351 41.639 42.059 -0.116 0.000 0.893 179 L HN 0.103 nan 8.230 nan 0.000 0.432 180 L N -0.403 120.717 121.223 -0.172 0.000 2.131 180 L HA -0.220 4.120 4.340 0.001 0.000 0.210 180 L C 2.572 179.383 176.870 -0.098 0.000 1.092 180 L CA 1.186 55.922 54.840 -0.174 0.000 0.759 180 L CB -0.430 41.471 42.059 -0.263 0.000 0.903 180 L HN 0.237 nan 8.230 nan 0.000 0.435 181 K N 0.746 121.096 120.400 -0.083 0.000 2.217 181 K HA -0.161 4.160 4.320 0.001 0.000 0.202 181 K C 1.736 178.304 176.600 -0.055 0.000 1.051 181 K CA 1.060 57.314 56.287 -0.055 0.000 0.952 181 K CB 0.198 32.670 32.500 -0.047 0.000 0.736 181 K HN 0.452 nan 8.250 nan 0.000 0.453 182 E N -1.436 118.724 120.200 -0.066 0.000 2.465 182 E HA 0.084 4.435 4.350 0.001 0.000 0.191 182 E C 0.772 177.327 176.600 -0.075 0.000 1.053 182 E CA 0.491 56.852 56.400 -0.065 0.000 0.869 182 E CB 0.555 30.215 29.700 -0.067 0.000 0.977 182 E HN 0.331 nan 8.360 nan 0.000 0.483 183 G N 1.040 109.792 108.800 -0.079 0.000 2.238 183 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 183 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 183 G C 0.098 174.930 174.900 -0.112 0.000 0.996 183 G CA -0.178 44.869 45.100 -0.089 0.000 0.632 183 G HN 0.141 nan 8.290 nan 0.000 0.503 184 K N 0.901 121.231 120.400 -0.117 0.000 2.524 184 K HA 0.407 4.727 4.320 0.001 0.000 0.279 184 K C 1.190 177.728 176.600 -0.102 0.000 0.993 184 K CA 0.389 56.601 56.287 -0.125 0.000 1.030 184 K CB 0.592 33.018 32.500 -0.123 0.000 0.891 184 K HN 0.130 nan 8.250 nan 0.000 0.488 185 K N 1.549 121.882 120.400 -0.111 0.000 2.412 185 K HA 0.071 4.392 4.320 0.001 0.000 0.202 185 K C -0.396 176.280 176.600 0.127 0.000 1.102 185 K CA 0.220 56.469 56.287 -0.063 0.000 1.027 185 K CB 0.834 33.042 32.500 -0.487 0.000 0.931 185 K HN 0.670 nan 8.250 nan 0.000 0.557 186 E N 1.537 121.801 120.200 0.107 0.000 2.244 186 E HA 0.255 4.605 4.350 0.001 0.000 0.260 186 E C -1.102 175.587 176.600 0.149 0.000 0.884 186 E CA -0.417 56.136 56.400 0.254 0.000 0.777 186 E CB 1.143 31.023 29.700 0.299 0.000 1.197 186 E HN -0.156 nan 8.360 nan 0.000 0.416 187 I N 6.469 127.138 120.570 0.165 0.000 2.328 187 I HA 0.328 4.499 4.170 0.001 0.000 0.287 187 I C -0.070 176.093 176.117 0.077 0.000 1.012 187 I CA -0.648 60.695 61.300 0.073 0.000 1.195 187 I CB 0.830 38.850 38.000 0.033 0.000 1.350 187 I HN 0.594 nan 8.210 nan 0.000 0.464 188 I N 6.885 127.483 120.570 0.048 0.000 2.307 188 I HA 0.303 4.474 4.170 0.001 0.000 0.289 188 I C 0.009 176.218 176.117 0.154 0.000 1.021 188 I CA -0.519 60.828 61.300 0.078 0.000 1.224 188 I CB 1.064 39.092 38.000 0.047 0.000 1.376 188 I HN 0.255 nan 8.210 nan 0.000 0.470 189 L N 7.645 128.935 121.223 0.113 0.000 2.319 189 L HA 0.509 4.850 4.340 0.001 0.000 0.280 189 L C 0.019 177.000 176.870 0.184 0.000 1.099 189 L CA -0.577 54.329 54.840 0.110 0.000 0.828 189 L CB 0.925 43.007 42.059 0.038 0.000 1.150 189 L HN 0.439 nan 8.230 nan 0.000 0.442 190 V N 0.688 120.731 119.914 0.215 0.000 3.040 190 V HA 1.076 5.197 4.120 0.001 0.000 0.312 190 V C -0.416 175.789 176.094 0.185 0.000 1.115 190 V CA -0.424 62.060 62.300 0.307 0.000 0.998 190 V CB 1.782 33.808 31.823 0.337 0.000 1.042 190 V HN 0.991 nan 8.190 nan 0.000 0.433 191 A N 1.079 123.988 122.820 0.148 0.000 2.452 191 A HA 0.547 4.868 4.320 0.001 0.000 0.294 191 A C 0.238 177.780 177.584 -0.070 0.000 1.010 191 A CA 0.189 52.253 52.037 0.045 0.000 0.613 191 A CB 0.891 19.964 19.000 0.121 0.000 1.363 191 A HN 0.848 nan 8.150 nan 0.000 0.463 192 Q N -0.098 119.663 119.800 -0.064 0.000 2.084 192 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 192 Q C -0.499 175.527 176.000 0.043 0.000 0.978 192 Q CA 2.318 58.068 55.803 -0.089 0.000 0.844 192 Q CB 0.135 28.855 28.738 -0.030 0.000 0.898 192 Q HN 0.693 nan 8.270 nan 0.000 0.426 193 D N -1.186 119.288 120.400 0.124 0.000 2.375 193 D HA 0.073 4.714 4.640 0.001 0.000 0.241 193 D C 0.447 176.879 176.300 0.220 0.000 1.361 193 D CA 0.165 54.296 54.000 0.218 0.000 0.995 193 D CB 1.035 41.979 40.800 0.240 0.000 1.312 193 D HN 0.065 nan 8.370 nan 0.000 0.576 194 T N -0.388 114.314 114.554 0.247 0.000 2.904 194 T HA -0.147 4.204 4.350 0.001 0.000 0.267 194 T C 1.728 176.570 174.700 0.237 0.000 1.059 194 T CA 1.662 63.899 62.100 0.228 0.000 1.137 194 T CB -0.533 68.454 68.868 0.199 0.000 0.879 194 T HN 0.390 nan 8.240 nan 0.000 0.467 195 T N 0.266 114.964 114.554 0.240 0.000 2.929 195 T HA -0.012 4.339 4.350 0.001 0.000 0.271 195 T C 1.977 176.790 174.700 0.189 0.000 1.085 195 T CA 1.108 63.346 62.100 0.230 0.000 1.125 195 T CB -0.635 68.396 68.868 0.272 0.000 0.874 195 T HN 0.371 nan 8.240 nan 0.000 0.494 196 S N 0.439 116.234 115.700 0.159 0.000 2.593 196 S HA 0.210 4.681 4.470 0.001 0.000 0.217 196 S C 0.190 174.831 174.600 0.068 0.000 0.966 196 S CA -0.745 57.480 58.200 0.042 0.000 0.914 196 S CB -0.618 62.563 63.200 -0.032 0.000 0.776 196 S HN 0.668 nan 8.310 nan 0.000 0.523 197 Y N 2.531 122.870 120.300 0.065 0.000 2.805 197 Y HA 0.273 4.824 4.550 0.002 0.000 0.331 197 Y C 1.320 177.283 175.900 0.105 0.000 1.241 197 Y CA 0.827 58.975 58.100 0.080 0.000 1.546 197 Y CB -0.277 38.242 38.460 0.099 0.000 1.248 197 Y HN 0.270 nan 8.280 nan 0.000 0.559 198 G N 5.055 113.339 108.800 -0.859 0.000 2.253 198 G HA2 -0.354 3.607 3.960 0.001 0.000 0.251 198 G HA3 -0.354 3.607 3.960 0.001 0.000 0.251 198 G C 1.095 175.862 174.900 -0.220 0.000 0.998 198 G CA 0.406 45.153 45.100 -0.588 0.000 0.621 198 G HN 0.744 nan 8.290 nan 0.000 0.524 199 I N 2.053 122.527 120.570 -0.158 0.000 2.315 199 I HA -0.187 3.984 4.170 0.001 0.000 0.251 199 I C 2.664 178.712 176.117 -0.115 0.000 1.125 199 I CA 2.232 63.472 61.300 -0.101 0.000 1.392 199 I CB -0.274 37.667 38.000 -0.100 0.000 1.065 199 I HN 0.582 nan 8.210 nan 0.000 0.424 200 D N 0.404 120.713 120.400 -0.152 0.000 2.249 200 D HA -0.141 4.499 4.640 0.001 0.000 0.205 200 D C 2.097 178.280 176.300 -0.195 0.000 0.962 200 D CA 0.769 54.682 54.000 -0.145 0.000 0.860 200 D CB -0.024 40.699 40.800 -0.128 0.000 0.955 200 D HN 0.297 nan 8.370 nan 0.000 0.505 201 L N -0.722 120.312 121.223 -0.316 0.000 2.286 201 L HA 0.111 4.451 4.340 0.001 0.000 0.203 201 L C 1.196 177.750 176.870 -0.526 0.000 1.068 201 L CA 0.936 55.479 54.840 -0.495 0.000 0.811 201 L CB -0.148 41.440 42.059 -0.784 0.000 0.989 201 L HN -0.142 nan 8.230 nan 0.000 0.467 202 Y N -0.225 120.005 120.300 -0.116 0.000 2.458 202 Y HA 0.343 4.893 4.550 0.001 0.000 0.256 202 Y C 0.602 176.463 175.900 -0.066 0.000 1.159 202 Y CA -0.573 57.479 58.100 -0.079 0.000 1.261 202 Y CB -0.035 38.376 38.460 -0.081 0.000 1.119 202 Y HN 0.044 nan 8.280 nan 0.000 0.524 203 R N 0.674 121.183 120.500 0.015 0.000 3.641 203 R HA -0.237 4.104 4.340 0.001 0.000 0.286 203 R C -0.740 175.570 176.300 0.016 0.000 1.153 203 R CA 0.972 57.072 56.100 -0.000 0.000 0.775 203 R CB -2.100 28.203 30.300 0.004 0.000 1.215 203 R HN 0.455 nan 8.270 nan 0.000 0.474 204 K N -2.543 117.873 120.400 0.027 0.000 2.809 204 K HA 0.174 4.494 4.320 0.001 0.000 0.293 204 K C -1.328 175.286 176.600 0.023 0.000 1.061 204 K CA -0.930 55.370 56.287 0.021 0.000 0.837 204 K CB 0.469 32.987 32.500 0.030 0.000 1.524 204 K HN 0.037 nan 8.250 nan 0.000 0.370 205 Q N 0.523 120.339 119.800 0.026 0.000 2.381 205 Q HA 0.389 4.730 4.340 0.001 0.000 0.243 205 Q C 0.006 176.056 176.000 0.083 0.000 1.154 205 Q CA 0.103 55.938 55.803 0.053 0.000 0.899 205 Q CB 0.721 29.494 28.738 0.060 0.000 1.396 205 Q HN 0.652 nan 8.270 nan 0.000 0.485 206 A N 3.610 126.496 122.820 0.110 0.000 2.278 206 A HA 0.018 4.339 4.320 0.001 0.000 0.212 206 A C 1.511 179.275 177.584 0.300 0.000 1.213 206 A CA -0.069 52.047 52.037 0.133 0.000 0.840 206 A CB -0.063 18.960 19.000 0.038 0.000 0.866 206 A HN 0.833 nan 8.150 nan 0.000 0.489 207 L N 0.060 121.496 121.223 0.354 0.000 2.043 207 L HA -0.150 4.191 4.340 0.001 0.000 0.212 207 L C -0.617 176.327 176.870 0.123 0.000 1.075 207 L CA 2.058 57.055 54.840 0.262 0.000 0.752 207 L CB -0.987 41.192 42.059 0.200 0.000 0.891 207 L HN 0.248 nan 8.230 nan 0.000 0.432 208 P HA -0.168 nan 4.420 nan 0.000 0.216 208 P C 0.982 178.301 177.300 0.032 0.000 1.153 208 P CA 1.567 64.699 63.100 0.053 0.000 0.858 208 P CB -0.067 31.660 31.700 0.045 0.000 0.789 209 D N -0.911 119.507 120.400 0.029 0.000 2.144 209 D HA -0.124 4.517 4.640 0.001 0.000 0.200 209 D C 1.923 178.228 176.300 0.010 0.000 0.978 209 D CA 0.904 54.902 54.000 -0.004 0.000 0.833 209 D CB -0.514 40.247 40.800 -0.064 0.000 0.961 209 D HN 0.094 nan 8.370 nan 0.000 0.470 210 L N 1.030 122.278 121.223 0.042 0.000 2.027 210 L HA -0.103 4.238 4.340 0.001 0.000 0.206 210 L C 2.251 179.114 176.870 -0.012 0.000 1.074 210 L CA 1.318 56.158 54.840 0.001 0.000 0.745 210 L CB -0.608 41.378 42.059 -0.121 0.000 0.898 210 L HN -0.049 nan 8.230 nan 0.000 0.433 211 L N -0.756 120.463 121.223 -0.007 0.000 2.042 211 L HA -0.218 4.123 4.340 0.001 0.000 0.210 211 L C 2.817 179.694 176.870 0.010 0.000 1.076 211 L CA 1.433 56.273 54.840 0.000 0.000 0.749 211 L CB -0.564 41.493 42.059 -0.003 0.000 0.893 211 L HN 0.251 nan 8.230 nan 0.000 0.432 212 R N -0.453 120.050 120.500 0.006 0.000 2.096 212 R HA -0.183 4.158 4.340 0.001 0.000 0.235 212 R C 2.455 178.764 176.300 0.016 0.000 1.127 212 R CA 1.257 57.359 56.100 0.004 0.000 0.968 212 R CB -0.184 30.115 30.300 -0.002 0.000 0.861 212 R HN 0.130 nan 8.270 nan 0.000 0.440 213 R N 0.894 121.405 120.500 0.018 0.000 2.066 213 R HA -0.040 4.301 4.340 0.001 0.000 0.232 213 R C 2.107 178.439 176.300 0.053 0.000 1.131 213 R CA 1.347 57.463 56.100 0.027 0.000 0.955 213 R CB -0.514 29.798 30.300 0.021 0.000 0.851 213 R HN 0.159 nan 8.270 nan 0.000 0.432 214 L N 0.065 121.324 121.223 0.061 0.000 2.046 214 L HA -0.143 4.198 4.340 0.001 0.000 0.208 214 L C 2.124 179.132 176.870 0.229 0.000 1.077 214 L CA 1.743 56.652 54.840 0.115 0.000 0.747 214 L CB -0.650 41.465 42.059 0.094 0.000 0.896 214 L HN 0.309 nan 8.230 nan 0.000 0.432 215 N N -0.243 118.539 118.700 0.137 0.000 2.272 215 N HA -0.166 4.575 4.740 0.001 0.000 0.185 215 N C 1.742 177.290 175.510 0.063 0.000 1.014 215 N CA 1.240 54.333 53.050 0.071 0.000 0.870 215 N CB 0.075 38.555 38.487 -0.012 0.000 0.975 215 N HN 0.088 nan 8.380 nan 0.000 0.433 216 S N -0.295 115.450 115.700 0.076 0.000 2.515 216 S HA 0.097 4.568 4.470 0.001 0.000 0.231 216 S C 0.474 175.136 174.600 0.103 0.000 0.987 216 S CA 0.016 58.252 58.200 0.060 0.000 0.936 216 S CB -0.122 63.102 63.200 0.039 0.000 0.766 216 S HN 0.277 nan 8.310 nan 0.000 0.528 217 L N 2.476 123.816 121.223 0.195 0.000 2.461 217 L HA 0.100 4.441 4.340 0.001 0.000 0.272 217 L C 0.343 177.378 176.870 0.276 0.000 1.197 217 L CA -0.133 54.834 54.840 0.212 0.000 0.836 217 L CB 0.055 42.225 42.059 0.185 0.000 1.105 217 L HN 0.194 nan 8.230 nan 0.000 0.477 218 N N 1.270 120.080 118.700 0.184 0.000 2.513 218 N HA 0.453 5.194 4.740 0.001 0.000 0.268 218 N C 0.186 175.833 175.510 0.227 0.000 1.180 218 N CA 0.421 53.562 53.050 0.151 0.000 0.948 218 N CB 0.844 39.382 38.487 0.084 0.000 1.083 218 N HN 0.811 nan 8.380 nan 0.000 0.455 219 G N 0.813 109.702 108.800 0.148 0.000 2.497 219 G HA2 -0.160 3.801 3.960 0.001 0.000 0.686 219 G HA3 -0.160 3.801 3.960 0.001 0.000 0.686 219 G C -1.191 173.751 174.900 0.070 0.000 1.288 219 G CA -0.933 44.263 45.100 0.161 0.000 0.899 219 G HN 0.642 nan 8.290 nan 0.000 0.608 220 E N -0.092 120.148 120.200 0.066 0.000 2.167 220 E HA 0.671 5.022 4.350 0.001 0.000 0.284 220 E C -0.187 176.505 176.600 0.153 0.000 1.016 220 E CA -0.746 55.607 56.400 -0.077 0.000 0.817 220 E CB 0.367 30.022 29.700 -0.074 0.000 1.080 220 E HN 1.094 nan 8.360 nan 0.000 0.397 221 F N 1.821 121.780 119.950 0.014 0.000 2.741 221 F HA 0.569 5.097 4.527 0.001 0.000 0.311 221 F C -1.882 174.005 175.800 0.145 0.000 1.149 221 F CA -1.422 56.676 58.000 0.162 0.000 0.930 221 F CB 0.688 39.766 39.000 0.130 0.000 1.312 221 F HN 0.214 nan 8.300 nan 0.000 0.450 222 W N 2.376 123.911 121.300 0.392 0.000 2.551 222 W HA 0.722 5.382 4.660 0.001 0.000 0.330 222 W C -0.864 175.786 176.519 0.218 0.000 1.063 222 W CA -1.852 55.587 57.345 0.156 0.000 1.222 222 W CB 1.811 31.361 29.460 0.150 0.000 1.349 222 W HN 0.463 nan 8.180 nan 0.000 0.536 223 I N 3.403 124.151 120.570 0.297 0.000 2.382 223 I HA 0.345 4.516 4.170 0.001 0.000 0.286 223 I C 0.139 176.273 176.117 0.029 0.000 1.002 223 I CA -0.835 60.573 61.300 0.181 0.000 1.135 223 I CB 1.458 39.539 38.000 0.135 0.000 1.288 223 I HN 0.169 nan 8.210 nan 0.000 0.448 224 R N 6.107 126.615 120.500 0.013 0.000 2.387 224 R HA 0.714 5.055 4.340 0.001 0.000 0.314 224 R C -1.176 175.109 176.300 -0.025 0.000 0.958 224 R CA -0.444 55.609 56.100 -0.078 0.000 0.846 224 R CB 1.669 31.871 30.300 -0.164 0.000 1.147 224 R HN 0.432 nan 8.270 nan 0.000 0.447 228 L N 1.006 122.338 121.223 0.181 0.000 2.417 228 L HA 0.338 4.679 4.340 0.001 0.000 0.268 228 L C 0.184 177.169 176.870 0.191 0.000 1.158 228 L CA -0.278 54.680 54.840 0.197 0.000 0.819 228 L CB 0.642 42.805 42.059 0.173 0.000 1.112 228 L HN 0.391 nan 8.230 nan 0.000 0.458 229 H N 4.062 123.213 119.070 0.134 0.000 2.504 229 H HA 0.222 4.779 4.556 0.001 0.000 0.322 229 H C -1.711 173.621 175.328 0.007 0.000 1.055 229 H CA -1.758 54.323 56.048 0.055 0.000 1.231 229 H CB 1.701 31.490 29.762 0.044 0.000 1.417 229 H HN 0.295 nan 8.280 nan 0.000 0.472 230 P HA -0.218 nan 4.420 nan 0.000 0.216 230 P C 0.538 177.907 177.300 0.115 0.000 1.150 230 P CA 1.281 64.431 63.100 0.085 0.000 0.843 230 P CB 0.537 32.254 31.700 0.028 0.000 0.787 231 D N -1.137 119.355 120.400 0.153 0.000 2.310 231 D HA -0.114 4.527 4.640 0.001 0.000 0.212 231 D C 1.247 177.527 176.300 -0.033 0.000 0.965 231 D CA 1.053 55.036 54.000 -0.028 0.000 0.879 231 D CB -0.564 40.132 40.800 -0.172 0.000 0.921 231 D HN 0.542 nan 8.370 nan 0.000 0.510 232 H N -1.092 118.069 119.070 0.152 0.000 2.784 232 H HA 0.201 4.758 4.556 0.001 0.000 0.273 232 H C 0.114 175.510 175.328 0.113 0.000 1.112 232 H CA -0.575 55.524 56.048 0.084 0.000 1.162 232 H CB 0.827 30.610 29.762 0.035 0.000 1.586 232 H HN -0.102 nan 8.280 nan 0.000 0.548 233 L N 3.840 125.187 121.223 0.207 0.000 2.375 233 L HA 0.141 4.482 4.340 0.001 0.000 0.276 233 L C 0.675 177.622 176.870 0.128 0.000 1.162 233 L CA -0.324 54.618 54.840 0.171 0.000 0.991 233 L CB -0.647 41.506 42.059 0.158 0.000 1.315 233 L HN 0.146 nan 8.230 nan 0.000 0.431 234 T N -0.536 114.092 114.554 0.123 0.000 2.828 234 T HA 0.183 4.534 4.350 0.001 0.000 0.290 234 T C 0.989 175.733 174.700 0.074 0.000 1.019 234 T CA -0.578 61.576 62.100 0.090 0.000 1.031 234 T CB 0.913 69.831 68.868 0.083 0.000 1.001 234 T HN 0.479 nan 8.240 nan 0.000 0.531 235 E N 0.490 120.721 120.200 0.052 0.000 2.204 235 E HA -0.106 4.245 4.350 0.001 0.000 0.195 235 E C 1.941 178.568 176.600 0.045 0.000 0.990 235 E CA 1.064 57.488 56.400 0.039 0.000 0.821 235 E CB -0.137 29.578 29.700 0.024 0.000 0.750 235 E HN 0.751 nan 8.360 nan 0.000 0.477 236 E N 0.370 120.600 120.200 0.049 0.000 2.077 236 E HA -0.093 4.258 4.350 0.001 0.000 0.193 236 E C 2.139 178.775 176.600 0.060 0.000 0.989 236 E CA 0.694 57.122 56.400 0.046 0.000 0.800 236 E CB -0.148 29.578 29.700 0.043 0.000 0.746 236 E HN 0.257 nan 8.360 nan 0.000 0.452 237 I N 0.328 120.946 120.570 0.081 0.000 2.163 237 I HA -0.256 3.915 4.170 0.001 0.000 0.240 237 I C 2.154 178.345 176.117 0.123 0.000 1.081 237 I CA 1.009 62.370 61.300 0.102 0.000 1.353 237 I CB -0.248 37.829 38.000 0.128 0.000 1.054 237 I HN 0.102 nan 8.210 nan 0.000 0.407 238 I N -0.088 120.564 120.570 0.137 0.000 2.208 238 I HA -0.357 3.814 4.170 0.001 0.000 0.245 238 I C 2.775 178.968 176.117 0.126 0.000 1.097 238 I CA 1.528 62.932 61.300 0.172 0.000 1.363 238 I CB -0.410 37.631 38.000 0.069 0.000 1.051 238 I HN 0.222 nan 8.210 nan 0.000 0.413 239 S N 0.341 116.082 115.700 0.069 0.000 2.368 239 S HA -0.036 4.435 4.470 0.001 0.000 0.225 239 S C 1.341 175.960 174.600 0.031 0.000 1.030 239 S CA 0.833 59.057 58.200 0.040 0.000 0.999 239 S CB -0.247 62.968 63.200 0.025 0.000 0.844 239 S HN 0.405 nan 8.310 nan 0.000 0.459 243 E N 1.199 121.355 120.200 -0.072 0.000 2.170 243 E HA 0.110 4.461 4.350 0.001 0.000 0.191 243 E C 0.376 176.919 176.600 -0.096 0.000 0.981 243 E CA 0.339 56.695 56.400 -0.074 0.000 0.830 243 E CB 0.398 30.073 29.700 -0.040 0.000 0.775 243 E HN 0.290 nan 8.360 nan 0.000 0.470 244 L N 2.834 123.996 121.223 -0.101 0.000 2.385 244 L HA 0.017 4.358 4.340 0.001 0.000 0.281 244 L C 0.556 177.328 176.870 -0.163 0.000 1.106 244 L CA -0.541 54.233 54.840 -0.111 0.000 0.856 244 L CB 0.542 42.549 42.059 -0.087 0.000 1.186 244 L HN -0.039 nan 8.230 nan 0.000 0.453 245 D N 1.725 122.027 120.400 -0.163 0.000 2.182 245 D HA -0.162 4.479 4.640 0.001 0.000 0.201 245 D C 1.646 177.806 176.300 -0.233 0.000 0.986 245 D CA 1.525 55.405 54.000 -0.199 0.000 0.847 245 D CB 0.212 40.912 40.800 -0.166 0.000 0.942 245 D HN 0.475 nan 8.370 nan 0.000 0.467 246 K N -0.066 120.196 120.400 -0.229 0.000 2.418 246 K HA 0.089 4.410 4.320 0.001 0.000 0.195 246 K C 0.188 176.692 176.600 -0.161 0.000 1.035 246 K CA 0.007 56.150 56.287 -0.241 0.000 1.003 246 K CB 0.803 33.052 32.500 -0.417 0.000 0.793 246 K HN -0.025 nan 8.250 nan 0.000 0.494 247 V N 3.564 123.366 119.914 -0.185 0.000 2.470 247 V HA 0.014 4.135 4.120 0.001 0.000 0.276 247 V C 0.381 176.273 176.094 -0.338 0.000 1.040 247 V CA -0.742 61.440 62.300 -0.197 0.000 1.008 247 V CB 0.772 32.490 31.823 -0.175 0.000 0.990 247 V HN 0.024 nan 8.190 nan 0.000 0.477 248 V N 3.380 123.068 119.914 -0.378 0.000 2.686 248 V HA 0.391 4.511 4.120 0.001 0.000 0.295 248 V C 0.590 176.405 176.094 -0.465 0.000 1.055 248 V CA -0.853 61.120 62.300 -0.545 0.000 1.050 248 V CB 0.558 32.046 31.823 -0.558 0.000 0.984 248 V HN 0.721 nan 8.190 nan 0.000 0.482 249 K N 4.003 124.034 120.400 -0.614 0.000 3.000 249 K HA 0.246 4.567 4.320 0.001 0.000 0.265 249 K C -0.763 175.900 176.600 0.105 0.000 1.260 249 K CA 0.326 56.400 56.287 -0.355 0.000 1.209 249 K CB -1.209 30.962 32.500 -0.547 0.000 1.484 249 K HN 0.819 nan 8.250 nan 0.000 0.283 250 Y N 0.464 120.593 120.300 -0.284 0.000 2.328 250 Y HA 0.373 4.924 4.550 0.001 0.000 0.333 250 Y C -1.165 174.495 175.900 -0.401 0.000 0.958 250 Y CA -1.533 56.513 58.100 -0.090 0.000 1.167 250 Y CB 0.577 39.005 38.460 -0.053 0.000 1.151 250 Y HN 0.098 nan 8.280 nan 0.000 0.470 251 F N 4.874 124.717 119.950 -0.178 0.000 2.311 251 F HA 0.222 4.750 4.527 0.001 0.000 0.371 251 F C -0.190 175.456 175.800 -0.257 0.000 1.083 251 F CA -1.072 56.845 58.000 -0.139 0.000 1.113 251 F CB 0.827 39.809 39.000 -0.030 0.000 1.349 251 F HN 0.470 nan 8.300 nan 0.000 0.470 252 D N 3.342 123.646 120.400 -0.161 0.000 2.483 252 D HA 0.235 4.876 4.640 0.001 0.000 0.220 252 D C -1.013 175.278 176.300 -0.016 0.000 1.173 252 D CA 0.212 54.116 54.000 -0.160 0.000 0.964 252 D CB 0.807 41.517 40.800 -0.150 0.000 1.046 252 D HN 0.288 nan 8.370 nan 0.000 0.517 253 V N 5.975 125.903 119.914 0.023 0.000 2.385 253 V HA 0.439 4.560 4.120 0.001 0.000 0.277 253 V C -2.612 173.485 176.094 0.005 0.000 1.012 253 V CA -2.073 60.259 62.300 0.053 0.000 0.832 253 V CB 1.869 33.768 31.823 0.126 0.000 1.028 253 V HN 0.364 nan 8.190 nan 0.000 0.436 254 P HA 0.101 nan 4.420 nan 0.000 0.276 254 P C 0.764 178.014 177.300 -0.084 0.000 1.264 254 P CA 0.227 63.278 63.100 -0.082 0.000 0.769 254 P CB 1.560 33.217 31.700 -0.072 0.000 0.840 255 V N 0.068 119.960 119.914 -0.038 0.000 3.506 255 V HA -0.077 4.044 4.120 0.001 0.000 0.263 255 V C 1.323 177.400 176.094 -0.030 0.000 1.203 255 V CA 0.509 62.818 62.300 0.015 0.000 1.133 255 V CB -0.814 31.137 31.823 0.213 0.000 0.802 255 V HN 0.431 nan 8.190 nan 0.000 0.459 256 Q N -0.522 119.254 119.800 -0.039 0.000 2.451 256 Q HA -0.280 4.061 4.340 0.001 0.000 0.176 256 Q C 0.557 176.568 176.000 0.018 0.000 2.730 256 Q CA 2.597 58.388 55.803 -0.021 0.000 0.574 256 Q CB -1.313 27.390 28.738 -0.059 0.000 0.548 256 Q HN 0.892 nan 8.270 nan 0.000 0.607 257 H N -2.805 116.180 119.070 -0.143 0.000 2.917 257 H HA 0.463 5.020 4.556 0.001 0.000 0.299 257 H C 0.226 175.256 175.328 -0.497 0.000 1.418 257 H CA 0.574 56.495 56.048 -0.211 0.000 1.138 257 H CB 1.155 30.793 29.762 -0.206 0.000 1.830 257 H HN 0.126 nan 8.280 nan 0.000 0.514 258 G N 0.102 108.669 108.800 -0.388 0.000 3.079 258 G HA2 0.024 3.985 3.960 0.001 0.000 0.233 258 G HA3 0.024 3.985 3.960 0.001 0.000 0.233 258 G C -0.027 174.648 174.900 -0.375 0.000 1.062 258 G CA 0.451 44.909 45.100 -1.070 0.000 0.809 258 G HN 0.387 nan 8.290 nan 0.000 0.535 259 S N 0.598 116.330 115.700 0.054 0.000 2.475 259 S HA 0.255 4.726 4.470 0.001 0.000 0.281 259 S C 0.907 175.413 174.600 -0.156 0.000 1.198 259 S CA -0.532 57.626 58.200 -0.071 0.000 1.063 259 S CB 0.960 64.104 63.200 -0.093 0.000 0.972 259 S HN 0.157 nan 8.310 nan 0.000 0.486 260 D N 4.077 124.409 120.400 -0.113 0.000 2.104 260 D HA -0.141 4.499 4.640 0.001 0.000 0.194 260 D C 1.704 177.937 176.300 -0.112 0.000 0.994 260 D CA 1.252 55.192 54.000 -0.100 0.000 0.830 260 D CB -0.026 40.739 40.800 -0.058 0.000 0.959 260 D HN 0.695 nan 8.370 nan 0.000 0.452 261 K N 0.423 120.761 120.400 -0.103 0.000 2.074 261 K HA -0.154 4.167 4.320 0.001 0.000 0.209 261 K C 2.063 178.576 176.600 -0.146 0.000 1.048 261 K CA 0.976 57.205 56.287 -0.096 0.000 0.926 261 K CB 0.054 32.511 32.500 -0.071 0.000 0.713 261 K HN 0.022 nan 8.250 nan 0.000 0.444 262 I N 1.267 121.688 120.570 -0.248 0.000 2.286 262 I HA -0.217 3.953 4.170 0.001 0.000 0.245 262 I C 2.308 178.198 176.117 -0.379 0.000 1.104 262 I CA 1.075 62.147 61.300 -0.380 0.000 1.397 262 I CB -1.062 36.486 38.000 -0.754 0.000 1.072 262 I HN 0.248 nan 8.210 nan 0.000 0.417 263 L N 0.700 121.747 121.223 -0.292 0.000 2.042 263 L HA -0.254 4.087 4.340 0.001 0.000 0.210 263 L C 2.650 179.418 176.870 -0.170 0.000 1.076 263 L CA 1.653 56.363 54.840 -0.217 0.000 0.749 263 L CB -0.478 41.489 42.059 -0.154 0.000 0.893 263 L HN 0.238 nan 8.230 nan 0.000 0.432 264 K N -0.574 119.747 120.400 -0.131 0.000 2.057 264 K HA -0.112 4.209 4.320 0.001 0.000 0.206 264 K C 0.885 177.439 176.600 -0.077 0.000 1.050 264 K CA 0.563 56.802 56.287 -0.081 0.000 0.935 264 K CB -0.231 32.236 32.500 -0.056 0.000 0.715 264 K HN -0.007 nan 8.250 nan 0.000 0.439 268 R N 0.657 121.139 120.500 -0.029 0.000 2.390 268 R HA 0.617 4.957 4.340 0.001 0.000 0.291 268 R C 1.470 177.767 176.300 -0.005 0.000 1.070 268 R CA 0.344 56.441 56.100 -0.004 0.000 1.014 268 R CB 0.959 31.237 30.300 -0.036 0.000 1.007 268 R HN 0.058 nan 8.270 nan 0.000 0.466 269 T N 1.780 116.342 114.554 0.013 0.000 2.852 269 T HA 0.049 4.400 4.350 0.001 0.000 0.256 269 T C 0.090 174.798 174.700 0.012 0.000 1.038 269 T CA 0.746 62.855 62.100 0.013 0.000 1.141 269 T CB 0.091 68.975 68.868 0.027 0.000 0.869 269 T HN 0.311 nan 8.240 nan 0.000 0.439 270 K N 2.873 123.285 120.400 0.019 0.000 2.382 270 K HA 0.269 4.590 4.320 0.001 0.000 0.275 270 K C 0.426 177.033 176.600 0.012 0.000 1.009 270 K CA -0.324 55.977 56.287 0.024 0.000 0.970 270 K CB 0.632 33.156 32.500 0.040 0.000 0.934 270 K HN 0.338 nan 8.250 nan 0.000 0.479 271 S N 0.296 116.006 115.700 0.015 0.000 2.652 271 S HA 0.040 4.511 4.470 0.001 0.000 0.270 271 S C 1.291 175.908 174.600 0.028 0.000 1.243 271 S CA -0.329 57.874 58.200 0.004 0.000 0.999 271 S CB 1.538 64.743 63.200 0.008 0.000 0.973 271 S HN 0.648 nan 8.310 nan 0.000 0.544 272 S N -0.090 115.613 115.700 0.004 0.000 2.419 272 S HA -0.195 4.276 4.470 0.001 0.000 0.235 272 S C 1.581 176.293 174.600 0.188 0.000 1.019 272 S CA 1.295 59.535 58.200 0.066 0.000 0.982 272 S CB -0.725 62.441 63.200 -0.057 0.000 0.789 272 S HN 0.843 nan 8.310 nan 0.000 0.490 273 E N 1.919 122.177 120.200 0.098 0.000 2.047 273 E HA -0.122 4.229 4.350 0.001 0.000 0.191 273 E C 1.972 178.611 176.600 0.066 0.000 0.987 273 E CA 1.631 58.078 56.400 0.078 0.000 0.799 273 E CB -0.418 29.308 29.700 0.043 0.000 0.752 273 E HN 0.748 nan 8.360 nan 0.000 0.449 274 E N 0.182 120.416 120.200 0.057 0.000 2.077 274 E HA -0.166 4.184 4.350 0.001 0.000 0.193 274 E C 2.288 178.923 176.600 0.058 0.000 0.989 274 E CA 1.196 57.623 56.400 0.045 0.000 0.800 274 E CB -0.197 29.527 29.700 0.040 0.000 0.746 274 E HN 0.292 nan 8.360 nan 0.000 0.452 275 L N 0.999 122.285 121.223 0.107 0.000 1.994 275 L HA -0.221 4.119 4.340 0.001 0.000 0.208 275 L C 2.442 179.358 176.870 0.076 0.000 1.071 275 L CA 1.439 56.363 54.840 0.140 0.000 0.745 275 L CB -0.375 41.855 42.059 0.285 0.000 0.892 275 L HN 0.022 nan 8.230 nan 0.000 0.431 276 K N 0.041 120.494 120.400 0.089 0.000 2.063 276 K HA -0.171 4.150 4.320 0.001 0.000 0.208 276 K C 1.251 177.802 176.600 -0.082 0.000 1.048 276 K CA 0.987 57.236 56.287 -0.064 0.000 0.928 276 K CB -0.112 32.369 32.500 -0.032 0.000 0.713 276 K HN 0.147 nan 8.250 nan 0.000 0.442 280 S N -0.420 115.163 115.700 -0.195 0.000 2.399 280 S HA -0.177 4.294 4.470 0.001 0.000 0.231 280 S C 1.928 176.450 174.600 -0.131 0.000 1.022 280 S CA 1.622 59.722 58.200 -0.168 0.000 0.983 280 S CB -0.201 62.915 63.200 -0.141 0.000 0.803 280 S HN 0.384 nan 8.310 nan 0.000 0.480 281 S N 1.396 117.025 115.700 -0.118 0.000 2.402 281 S HA 0.051 4.521 4.470 0.001 0.000 0.229 281 S C 1.762 176.299 174.600 -0.106 0.000 1.021 281 S CA 0.905 59.050 58.200 -0.093 0.000 0.974 281 S CB -0.635 62.520 63.200 -0.076 0.000 0.800 281 S HN 0.605 nan 8.310 nan 0.000 0.484 282 I N 0.940 121.407 120.570 -0.170 0.000 2.202 282 I HA -0.108 4.062 4.170 0.001 0.000 0.242 282 I C 2.882 178.937 176.117 -0.103 0.000 1.091 282 I CA 0.913 62.083 61.300 -0.217 0.000 1.368 282 I CB -0.289 37.418 38.000 -0.489 0.000 1.058 282 I HN 0.201 nan 8.210 nan 0.000 0.410 283 R N 0.920 121.351 120.500 -0.115 0.000 2.096 283 R HA -0.147 4.194 4.340 0.001 0.000 0.235 283 R C 2.019 178.288 176.300 -0.052 0.000 1.127 283 R CA 1.242 57.299 56.100 -0.072 0.000 0.968 283 R CB -0.519 29.709 30.300 -0.119 0.000 0.861 283 R HN 0.520 nan 8.270 nan 0.000 0.440 284 E N 0.044 120.209 120.200 -0.059 0.000 2.077 284 E HA -0.157 4.194 4.350 0.001 0.000 0.193 284 E C 2.151 178.745 176.600 -0.009 0.000 0.989 284 E CA 1.065 57.439 56.400 -0.043 0.000 0.800 284 E CB -0.063 29.610 29.700 -0.045 0.000 0.746 284 E HN 0.262 nan 8.360 nan 0.000 0.452 285 R N -0.737 119.773 120.500 0.016 0.000 2.115 285 R HA 0.016 4.356 4.340 0.001 0.000 0.226 285 R C 0.131 176.535 176.300 0.173 0.000 1.100 285 R CA 0.555 56.695 56.100 0.067 0.000 0.980 285 R CB 0.212 30.544 30.300 0.053 0.000 0.875 285 R HN 0.021 nan 8.270 nan 0.000 0.445 286 F N 0.275 120.213 119.950 -0.019 0.000 3.090 286 F HA 0.330 4.858 4.527 0.001 0.000 0.381 286 F C -2.355 173.460 175.800 0.025 0.000 1.231 286 F CA -2.952 55.056 58.000 0.014 0.000 1.177 286 F CB 1.899 40.922 39.000 0.040 0.000 1.598 286 F HN -0.217 nan 8.300 nan 0.000 0.589 287 P HA -0.145 nan 4.420 nan 0.000 0.217 287 P C 0.679 177.830 177.300 -0.249 0.000 1.148 287 P CA 1.477 64.437 63.100 -0.233 0.000 0.828 287 P CB 0.309 31.876 31.700 -0.222 0.000 0.783 288 D N -1.108 119.008 120.400 -0.474 0.000 2.349 288 D HA 0.100 4.741 4.640 0.001 0.000 0.224 288 D C 0.692 177.229 176.300 0.395 0.000 1.029 288 D CA 0.155 54.106 54.000 -0.081 0.000 0.879 288 D CB -0.457 40.386 40.800 0.072 0.000 0.906 288 D HN 0.071 nan 8.370 nan 0.000 0.528 289 A N 0.815 123.902 122.820 0.445 0.000 2.584 289 A HA 0.079 4.400 4.320 0.001 0.000 0.239 289 A C 0.473 178.347 177.584 0.483 0.000 1.043 289 A CA 0.090 52.535 52.037 0.680 0.000 0.756 289 A CB 0.318 19.602 19.000 0.474 0.000 0.963 289 A HN 0.010 nan 8.150 nan 0.000 0.511 290 V N 4.983 125.243 119.914 0.577 0.000 2.385 290 V HA 0.243 4.363 4.120 0.001 0.000 0.269 290 V C 0.167 176.396 176.094 0.225 0.000 1.043 290 V CA 0.043 62.547 62.300 0.340 0.000 0.906 290 V CB 0.609 32.628 31.823 0.326 0.000 0.995 290 V HN 0.657 nan 8.190 nan 0.000 0.467 291 L N 6.461 127.774 121.223 0.150 0.000 2.287 291 L HA 0.644 4.984 4.340 0.001 0.000 0.287 291 L C 0.074 177.058 176.870 0.189 0.000 1.022 291 L CA -0.378 54.568 54.840 0.176 0.000 0.814 291 L CB 1.335 43.462 42.059 0.114 0.000 1.217 291 L HN 0.571 nan 8.230 nan 0.000 0.420 292 R N 2.040 122.560 120.500 0.034 0.000 2.534 292 R HA 0.720 5.061 4.340 0.001 0.000 0.301 292 R C -0.946 175.275 176.300 -0.131 0.000 0.961 292 R CA -0.129 55.913 56.100 -0.096 0.000 0.871 292 R CB 2.192 32.321 30.300 -0.285 0.000 1.170 292 R HN 0.656 nan 8.270 nan 0.000 0.446 293 T N 0.697 115.080 114.554 -0.286 0.000 2.731 293 T HA 0.442 4.793 4.350 0.001 0.000 0.300 293 T C -1.684 172.870 174.700 -0.243 0.000 1.283 293 T CA -0.425 61.462 62.100 -0.356 0.000 1.005 293 T CB 1.753 70.138 68.868 -0.804 0.000 1.420 293 T HN 0.470 nan 8.240 nan 0.000 0.503 294 S N 1.000 116.605 115.700 -0.157 0.000 2.541 294 S HA 0.795 5.266 4.470 0.001 0.000 0.280 294 S C -1.614 172.986 174.600 0.000 0.000 1.112 294 S CA -0.710 57.499 58.200 0.014 0.000 0.925 294 S CB 0.662 63.903 63.200 0.069 0.000 1.067 294 S HN 0.528 nan 8.310 nan 0.000 0.479 295 I N 4.756 125.379 120.570 0.089 0.000 2.608 295 I HA 0.516 4.687 4.170 0.001 0.000 0.295 295 I C -0.428 175.797 176.117 0.180 0.000 1.049 295 I CA -1.018 60.317 61.300 0.059 0.000 1.063 295 I CB 1.851 39.840 38.000 -0.018 0.000 1.248 295 I HN 0.713 nan 8.210 nan 0.000 0.424 296 I N 4.724 125.396 120.570 0.169 0.000 2.382 296 I HA 0.661 4.832 4.170 0.001 0.000 0.286 296 I C -0.080 176.216 176.117 0.299 0.000 1.002 296 I CA -0.833 60.626 61.300 0.266 0.000 1.135 296 I CB 1.516 39.683 38.000 0.278 0.000 1.288 296 I HN 0.279 nan 8.210 nan 0.000 0.448 297 V N 2.171 122.255 119.914 0.284 0.000 2.966 297 V HA 0.941 5.062 4.120 0.001 0.000 0.317 297 V C 0.971 177.235 176.094 0.283 0.000 1.070 297 V CA 0.215 62.688 62.300 0.288 0.000 1.008 297 V CB 0.972 32.925 31.823 0.218 0.000 1.070 297 V HN 1.236 nan 8.190 nan 0.000 0.457 298 G N 0.810 109.748 108.800 0.230 0.000 2.148 298 G HA2 -0.283 3.678 3.960 0.001 0.000 0.254 298 G HA3 -0.283 3.678 3.960 0.001 0.000 0.254 298 G C -0.262 174.726 174.900 0.147 0.000 0.981 298 G CA 0.435 45.642 45.100 0.177 0.000 0.670 298 G HN 1.392 nan 8.290 nan 0.000 0.528 299 F N 1.935 121.861 119.950 -0.039 0.000 2.484 299 F HA 0.517 5.045 4.527 0.001 0.000 0.360 299 F C -1.508 174.087 175.800 -0.342 0.000 1.101 299 F CA -1.913 55.855 58.000 -0.386 0.000 1.251 299 F CB 0.773 39.619 39.000 -0.257 0.000 1.132 299 F HN -0.050 nan 8.300 nan 0.000 0.570 300 P HA 0.122 nan 4.420 nan 0.000 0.258 300 P C 0.322 177.524 177.300 -0.163 0.000 1.172 300 P CA 1.683 64.499 63.100 -0.474 0.000 0.762 300 P CB 0.236 31.572 31.700 -0.606 0.000 0.764 301 G N 2.261 111.020 108.800 -0.067 0.000 2.238 301 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 301 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 301 G C 0.195 175.103 174.900 0.012 0.000 0.996 301 G CA -0.327 44.767 45.100 -0.009 0.000 0.632 301 G HN 0.605 nan 8.290 nan 0.000 0.503 302 E N 2.269 122.490 120.200 0.034 0.000 2.328 302 E HA 0.439 4.790 4.350 0.001 0.000 0.265 302 E C 0.998 177.635 176.600 0.061 0.000 1.057 302 E CA 0.608 57.041 56.400 0.055 0.000 0.916 302 E CB 0.257 30.033 29.700 0.126 0.000 0.993 302 E HN 0.485 nan 8.360 nan 0.000 0.446 303 T N 0.802 115.396 114.554 0.067 0.000 2.889 303 T HA 0.234 4.585 4.350 0.001 0.000 0.278 303 T C 0.996 175.766 174.700 0.116 0.000 0.995 303 T CA -0.644 61.496 62.100 0.066 0.000 0.966 303 T CB 1.115 70.010 68.868 0.046 0.000 1.237 303 T HN 0.508 nan 8.240 nan 0.000 0.591 304 E N 0.225 120.485 120.200 0.100 0.000 2.153 304 E HA -0.148 4.203 4.350 0.001 0.000 0.194 304 E C 2.004 178.707 176.600 0.171 0.000 0.988 304 E CA 1.266 57.754 56.400 0.148 0.000 0.811 304 E CB -0.050 29.710 29.700 0.099 0.000 0.746 304 E HN 0.721 nan 8.360 nan 0.000 0.466 305 E N 0.957 121.224 120.200 0.112 0.000 2.077 305 E HA -0.179 4.172 4.350 0.001 0.000 0.193 305 E C 1.750 178.411 176.600 0.102 0.000 0.989 305 E CA 1.059 57.512 56.400 0.088 0.000 0.800 305 E CB 0.007 29.739 29.700 0.054 0.000 0.746 305 E HN 0.240 nan 8.360 nan 0.000 0.452 306 D N 0.359 120.829 120.400 0.117 0.000 2.117 306 D HA -0.158 4.483 4.640 0.001 0.000 0.197 306 D C 1.751 178.205 176.300 0.256 0.000 0.987 306 D CA 0.835 54.914 54.000 0.132 0.000 0.829 306 D CB -0.293 40.550 40.800 0.071 0.000 0.961 306 D HN 0.117 nan 8.370 nan 0.000 0.460 307 F N 1.679 121.710 119.950 0.134 0.000 2.186 307 F HA -0.169 4.358 4.527 0.001 0.000 0.299 307 F C 2.334 178.184 175.800 0.083 0.000 1.090 307 F CA 1.128 59.202 58.000 0.123 0.000 1.307 307 F CB 0.244 39.298 39.000 0.091 0.000 1.019 307 F HN -0.213 nan 8.300 nan 0.000 0.489 308 E N 0.895 121.131 120.200 0.061 0.000 2.110 308 E HA -0.266 4.085 4.350 0.001 0.000 0.193 308 E C 1.989 178.547 176.600 -0.070 0.000 0.988 308 E CA 1.819 58.198 56.400 -0.035 0.000 0.804 308 E CB -0.380 29.354 29.700 0.056 0.000 0.745 308 E HN 0.612 nan 8.360 nan 0.000 0.458 309 E N -0.849 119.345 120.200 -0.011 0.000 2.152 309 E HA -0.128 4.223 4.350 0.001 0.000 0.192 309 E C 1.944 178.544 176.600 -0.001 0.000 0.983 309 E CA 0.775 57.182 56.400 0.011 0.000 0.818 309 E CB -0.148 29.569 29.700 0.029 0.000 0.758 309 E HN 0.301 nan 8.360 nan 0.000 0.467 310 L N 1.416 122.593 121.223 -0.077 0.000 2.017 310 L HA -0.180 4.161 4.340 0.001 0.000 0.208 310 L C 1.806 178.604 176.870 -0.120 0.000 1.073 310 L CA 1.878 56.623 54.840 -0.158 0.000 0.745 310 L CB -0.269 41.562 42.059 -0.379 0.000 0.894 310 L HN -0.048 nan 8.230 nan 0.000 0.432 311 K N -0.454 119.764 120.400 -0.304 0.000 2.026 311 K HA -0.251 4.070 4.320 0.001 0.000 0.208 311 K C 2.023 178.587 176.600 -0.060 0.000 1.048 311 K CA 1.824 57.975 56.287 -0.226 0.000 0.929 311 K CB -0.339 31.980 32.500 -0.301 0.000 0.713 311 K HN 0.607 nan 8.250 nan 0.000 0.439 312 Q N 0.579 120.364 119.800 -0.024 0.000 2.224 312 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 312 Q C 1.864 177.900 176.000 0.060 0.000 0.970 312 Q CA 1.379 57.189 55.803 0.012 0.000 0.865 312 Q CB -0.568 28.181 28.738 0.019 0.000 0.922 312 Q HN 0.270 nan 8.270 nan 0.000 0.445 313 F N 1.916 121.832 119.950 -0.056 0.000 2.051 313 F HA -0.177 4.351 4.527 0.001 0.000 0.296 313 F C 2.041 177.839 175.800 -0.003 0.000 1.122 313 F CA 1.951 59.935 58.000 -0.025 0.000 1.201 313 F CB -0.538 38.457 39.000 -0.009 0.000 0.978 313 F HN 0.070 nan 8.300 nan 0.000 0.472 314 V N -1.323 118.657 119.914 0.111 0.000 2.515 314 V HA -0.193 3.928 4.120 0.001 0.000 0.250 314 V C 2.144 178.209 176.094 -0.049 0.000 1.058 314 V CA 2.015 64.351 62.300 0.061 0.000 1.064 314 V CB -1.139 30.774 31.823 0.150 0.000 0.675 314 V HN 0.390 nan 8.190 nan 0.000 0.461 315 E N 1.094 121.265 120.200 -0.047 0.000 2.077 315 E HA -0.220 4.130 4.350 0.001 0.000 0.193 315 E C 2.265 178.797 176.600 -0.114 0.000 0.989 315 E CA 1.935 58.299 56.400 -0.061 0.000 0.800 315 E CB -0.382 29.294 29.700 -0.041 0.000 0.746 315 E HN 0.807 nan 8.360 nan 0.000 0.452 316 E N -0.448 119.663 120.200 -0.149 0.000 2.072 316 E HA -0.126 4.225 4.350 0.001 0.000 0.190 316 E C 2.063 178.496 176.600 -0.279 0.000 0.982 316 E CA 1.111 57.401 56.400 -0.183 0.000 0.803 316 E CB -0.075 29.528 29.700 -0.162 0.000 0.755 316 E HN 0.343 nan 8.360 nan 0.000 0.453 317 I N 0.298 120.608 120.570 -0.434 0.000 2.286 317 I HA -0.198 3.972 4.170 0.001 0.000 0.245 317 I C 0.328 176.140 176.117 -0.509 0.000 1.104 317 I CA 0.585 61.517 61.300 -0.613 0.000 1.397 317 I CB 0.061 37.395 38.000 -1.110 0.000 1.072 317 I HN 0.113 nan 8.210 nan 0.000 0.417 318 Q N 0.401 119.984 119.800 -0.361 0.000 2.447 318 Q HA -0.168 4.173 4.340 0.001 0.000 0.316 318 Q C -0.862 175.025 176.000 -0.189 0.000 1.448 318 Q CA 0.463 56.147 55.803 -0.199 0.000 0.804 318 Q CB -2.085 26.553 28.738 -0.166 0.000 1.107 318 Q HN 0.286 nan 8.270 nan 0.000 0.373 319 F N 0.159 120.043 119.950 -0.109 0.000 2.563 319 F HA -0.034 4.493 4.527 0.001 0.000 0.363 319 F C 1.795 177.552 175.800 -0.072 0.000 1.123 319 F CA 0.730 58.676 58.000 -0.090 0.000 1.307 319 F CB 0.500 39.449 39.000 -0.085 0.000 1.115 319 F HN 0.136 nan 8.300 nan 0.000 0.592 320 D N 0.733 121.218 120.400 0.141 0.000 2.162 320 D HA -0.017 4.624 4.640 0.001 0.000 0.203 320 D C -0.177 176.126 176.300 0.004 0.000 0.967 320 D CA 1.276 55.311 54.000 0.059 0.000 0.840 320 D CB 0.124 40.964 40.800 0.067 0.000 0.972 320 D HN 0.383 nan 8.370 nan 0.000 0.482 321 K N 0.307 120.708 120.400 0.003 0.000 2.507 321 K HA 0.601 4.922 4.320 0.001 0.000 0.251 321 K C -1.475 175.056 176.600 -0.114 0.000 0.943 321 K CA -0.579 55.647 56.287 -0.101 0.000 0.794 321 K CB 2.831 35.265 32.500 -0.110 0.000 1.188 321 K HN -0.086 nan 8.250 nan 0.000 0.428 322 L N 1.188 122.325 121.223 -0.144 0.000 2.505 322 L HA 0.616 4.957 4.340 0.001 0.000 0.266 322 L C -0.881 175.915 176.870 -0.123 0.000 0.954 322 L CA -0.386 54.348 54.840 -0.178 0.000 0.852 322 L CB 1.806 43.749 42.059 -0.193 0.000 1.282 322 L HN 0.777 nan 8.230 nan 0.000 0.403 323 G N 2.995 111.753 108.800 -0.071 0.000 2.389 323 G HA2 0.742 4.702 3.960 0.001 0.000 0.328 323 G HA3 0.742 4.702 3.960 0.001 0.000 0.328 323 G C -1.177 173.665 174.900 -0.097 0.000 1.133 323 G CA -0.225 44.825 45.100 -0.085 0.000 0.891 323 G HN 0.862 nan 8.290 nan 0.000 0.485 324 A N 1.138 123.761 122.820 -0.328 0.000 2.332 324 A HA 0.779 5.099 4.320 0.001 0.000 0.300 324 A C -1.236 176.128 177.584 -0.366 0.000 1.153 324 A CA -0.574 51.364 52.037 -0.165 0.000 0.764 324 A CB 0.656 19.613 19.000 -0.073 0.000 1.174 324 A HN 0.491 nan 8.150 nan 0.000 0.467 325 F N 1.259 121.238 119.950 0.048 0.000 2.538 325 F HA 0.583 5.110 4.527 0.001 0.000 0.325 325 F C 0.312 176.168 175.800 0.092 0.000 1.066 325 F CA -1.006 57.030 58.000 0.060 0.000 0.946 325 F CB 2.019 41.051 39.000 0.054 0.000 1.199 325 F HN 0.261 nan 8.300 nan 0.000 0.473 326 V N 2.567 122.631 119.914 0.251 0.000 2.465 326 V HA 0.094 4.215 4.120 0.001 0.000 0.279 326 V C -0.424 175.807 176.094 0.229 0.000 1.045 326 V CA -0.814 61.609 62.300 0.205 0.000 0.938 326 V CB 0.823 32.719 31.823 0.122 0.000 0.986 326 V HN 0.618 nan 8.190 nan 0.000 0.467 327 Y N 4.416 124.807 120.300 0.152 0.000 2.788 327 Y HA 0.175 4.726 4.550 0.001 0.000 0.341 327 Y C 0.642 176.585 175.900 0.072 0.000 1.258 327 Y CA 0.968 59.149 58.100 0.136 0.000 1.503 327 Y CB 0.630 39.169 38.460 0.132 0.000 1.325 327 Y HN 0.638 nan 8.280 nan 0.000 0.614 328 S N 4.160 119.307 115.700 -0.922 0.000 2.557 328 S HA 0.480 4.950 4.470 0.001 0.000 0.291 328 S C -1.340 172.669 174.600 -0.985 0.000 1.116 328 S CA -0.556 57.220 58.200 -0.706 0.000 0.992 328 S CB 0.553 63.573 63.200 -0.300 0.000 1.028 328 S HN 0.824 nan 8.310 nan 0.000 0.484 342 V N 3.303 123.205 119.914 -0.020 0.000 2.432 342 V HA 0.371 4.492 4.120 0.001 0.000 0.271 342 V C -1.093 175.007 176.094 0.011 0.000 1.046 342 V CA -0.344 61.955 62.300 -0.003 0.000 0.945 342 V CB 0.730 32.555 31.823 0.003 0.000 0.992 342 V HN 0.432 nan 8.190 nan 0.000 0.471 343 D N 9.190 129.593 120.400 0.004 0.000 2.478 343 D HA 0.108 4.749 4.640 0.001 0.000 0.234 343 D C -1.156 175.151 176.300 0.012 0.000 1.154 343 D CA -0.383 53.621 54.000 0.007 0.000 0.874 343 D CB 0.848 41.648 40.800 -0.002 0.000 1.198 343 D HN 0.494 nan 8.370 nan 0.000 0.455 344 P HA -0.179 nan 4.420 nan 0.000 0.218 344 P C 0.139 177.443 177.300 0.007 0.000 1.148 344 P CA 1.053 64.165 63.100 0.020 0.000 0.822 344 P CB 0.024 31.734 31.700 0.017 0.000 0.784 348 K N 1.148 121.537 120.400 -0.019 0.000 2.057 348 K HA 0.018 4.339 4.320 0.001 0.000 0.207 348 K C 1.940 178.518 176.600 -0.036 0.000 1.049 348 K CA 1.737 58.015 56.287 -0.015 0.000 0.931 348 K CB -0.347 32.148 32.500 -0.008 0.000 0.714 348 K HN 0.541 nan 8.250 nan 0.000 0.440 349 R N -0.051 120.411 120.500 -0.063 0.000 2.096 349 R HA -0.047 4.293 4.340 0.001 0.000 0.235 349 R C 2.489 178.709 176.300 -0.134 0.000 1.127 349 R CA 1.468 57.520 56.100 -0.080 0.000 0.968 349 R CB -0.141 30.104 30.300 -0.091 0.000 0.861 349 R HN 0.155 nan 8.270 nan 0.000 0.440 350 R N 0.159 120.509 120.500 -0.251 0.000 2.090 350 R HA -0.132 4.209 4.340 0.001 0.000 0.228 350 R C 2.378 178.658 176.300 -0.032 0.000 1.110 350 R CA 1.215 57.036 56.100 -0.464 0.000 0.973 350 R CB -0.182 29.659 30.300 -0.764 0.000 0.869 350 R HN 0.328 nan 8.270 nan 0.000 0.440 351 Q N 1.269 121.068 119.800 -0.001 0.000 2.084 351 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 351 Q C 1.537 177.566 176.000 0.047 0.000 0.978 351 Q CA 1.575 57.407 55.803 0.047 0.000 0.844 351 Q CB 0.160 28.908 28.738 0.016 0.000 0.898 351 Q HN 0.414 nan 8.270 nan 0.000 0.426 352 E N 0.333 120.549 120.200 0.027 0.000 2.106 352 E HA -0.219 4.132 4.350 0.001 0.000 0.192 352 E C 1.905 178.545 176.600 0.066 0.000 0.984 352 E CA 1.129 57.548 56.400 0.032 0.000 0.806 352 E CB -0.044 29.666 29.700 0.016 0.000 0.750 352 E HN 0.452 nan 8.360 nan 0.000 0.458 353 E N 0.794 121.054 120.200 0.101 0.000 2.072 353 E HA -0.194 4.157 4.350 0.001 0.000 0.191 353 E C 2.141 178.849 176.600 0.180 0.000 0.985 353 E CA 0.488 56.983 56.400 0.158 0.000 0.801 353 E CB 0.059 29.905 29.700 0.243 0.000 0.750 353 E HN 0.084 nan 8.360 nan 0.000 0.452 354 L N 0.615 121.976 121.223 0.230 0.000 2.017 354 L HA -0.160 4.181 4.340 0.001 0.000 0.208 354 L C 2.099 179.019 176.870 0.082 0.000 1.073 354 L CA 1.373 56.307 54.840 0.155 0.000 0.745 354 L CB -0.484 41.683 42.059 0.180 0.000 0.894 354 L HN 0.229 nan 8.230 nan 0.000 0.432 355 L N -1.032 120.231 121.223 0.067 0.000 2.141 355 L HA -0.143 4.198 4.340 0.001 0.000 0.209 355 L C 2.346 179.255 176.870 0.065 0.000 1.094 355 L CA 1.459 56.327 54.840 0.046 0.000 0.763 355 L CB -1.333 40.739 42.059 0.022 0.000 0.908 355 L HN 0.379 nan 8.230 nan 0.000 0.437 356 L N -1.097 120.166 121.223 0.067 0.000 2.027 356 L HA -0.161 4.180 4.340 0.001 0.000 0.206 356 L C 2.326 179.234 176.870 0.065 0.000 1.074 356 L CA 1.636 56.514 54.840 0.063 0.000 0.745 356 L CB -0.481 41.614 42.059 0.059 0.000 0.898 356 L HN 0.152 nan 8.230 nan 0.000 0.433 357 L N -0.782 120.480 121.223 0.065 0.000 2.017 357 L HA -0.222 4.119 4.340 0.001 0.000 0.208 357 L C 2.662 179.565 176.870 0.056 0.000 1.073 357 L CA 1.509 56.381 54.840 0.052 0.000 0.745 357 L CB -0.604 41.479 42.059 0.040 0.000 0.894 357 L HN 0.385 nan 8.230 nan 0.000 0.432 358 Q N 0.221 120.059 119.800 0.062 0.000 2.170 358 Q HA -0.146 4.194 4.340 0.001 0.000 0.203 358 Q C 2.105 178.166 176.000 0.103 0.000 0.976 358 Q CA 1.718 57.562 55.803 0.069 0.000 0.858 358 Q CB -0.215 28.554 28.738 0.050 0.000 0.907 358 Q HN 0.427 nan 8.270 nan 0.000 0.433 359 A N 0.628 123.519 122.820 0.119 0.000 1.892 359 A HA -0.279 4.042 4.320 0.001 0.000 0.218 359 A C 1.921 179.587 177.584 0.136 0.000 1.188 359 A CA 1.918 54.051 52.037 0.161 0.000 0.631 359 A CB -0.660 18.407 19.000 0.113 0.000 0.822 359 A HN 0.610 nan 8.150 nan 0.000 0.447 360 E N -0.374 119.880 120.200 0.090 0.000 2.072 360 E HA -0.130 4.221 4.350 0.001 0.000 0.191 360 E C 1.941 178.585 176.600 0.073 0.000 0.985 360 E CA 1.195 57.640 56.400 0.074 0.000 0.801 360 E CB -0.332 29.396 29.700 0.048 0.000 0.750 360 E HN 0.714 nan 8.360 nan 0.000 0.452 361 I N 1.140 121.748 120.570 0.064 0.000 2.179 361 I HA -0.258 3.913 4.170 0.001 0.000 0.242 361 I C 2.416 178.568 176.117 0.059 0.000 1.088 361 I CA 0.904 62.232 61.300 0.046 0.000 1.357 361 I CB -0.236 37.788 38.000 0.040 0.000 1.051 361 I HN -0.004 nan 8.210 nan 0.000 0.409 362 S N 0.577 116.337 115.700 0.100 0.000 2.382 362 S HA -0.181 4.290 4.470 0.001 0.000 0.228 362 S C 1.692 176.377 174.600 0.142 0.000 1.027 362 S CA 1.597 59.867 58.200 0.117 0.000 0.991 362 S CB -0.588 62.713 63.200 0.167 0.000 0.823 362 S HN 0.480 nan 8.310 nan 0.000 0.469 363 N N 0.600 119.410 118.700 0.184 0.000 2.120 363 N HA -0.082 4.659 4.740 0.001 0.000 0.188 363 N C 1.922 177.508 175.510 0.126 0.000 1.024 363 N CA 1.134 54.306 53.050 0.203 0.000 0.852 363 N CB -0.137 38.471 38.487 0.201 0.000 1.003 363 N HN 0.262 nan 8.380 nan 0.000 0.424 364 S N 0.644 116.387 115.700 0.072 0.000 2.368 364 S HA -0.031 4.439 4.470 0.001 0.000 0.224 364 S C 1.904 176.482 174.600 -0.036 0.000 1.029 364 S CA 0.865 59.080 58.200 0.025 0.000 0.988 364 S CB -0.005 63.199 63.200 0.005 0.000 0.838 364 S HN 0.194 nan 8.310 nan 0.000 0.462 365 R N 0.913 121.381 120.500 -0.053 0.000 2.075 365 R HA 0.085 4.426 4.340 0.001 0.000 0.232 365 R C 2.322 178.513 176.300 -0.181 0.000 1.126 365 R CA 1.016 57.041 56.100 -0.124 0.000 0.963 365 R CB -1.302 28.959 30.300 -0.065 0.000 0.858 365 R HN 0.458 nan 8.270 nan 0.000 0.435 366 L N 0.864 122.006 121.223 -0.135 0.000 2.131 366 L HA -0.179 4.162 4.340 0.001 0.000 0.210 366 L C 1.816 178.597 176.870 -0.147 0.000 1.092 366 L CA 1.118 55.829 54.840 -0.215 0.000 0.759 366 L CB -0.475 41.132 42.059 -0.754 0.000 0.903 366 L HN 0.078 nan 8.230 nan 0.000 0.435 367 D N 0.472 120.858 120.400 -0.022 0.000 2.182 367 D HA -0.183 4.458 4.640 0.001 0.000 0.201 367 D C 2.077 178.389 176.300 0.019 0.000 0.986 367 D CA 1.086 55.171 54.000 0.141 0.000 0.847 367 D CB -0.115 40.765 40.800 0.133 0.000 0.942 367 D HN 0.464 nan 8.370 nan 0.000 0.467 368 R N -0.338 120.073 120.500 -0.149 0.000 2.339 368 R HA -0.018 4.323 4.340 0.001 0.000 0.199 368 R C 1.197 177.355 176.300 -0.236 0.000 1.018 368 R CA 0.474 56.439 56.100 -0.225 0.000 1.036 368 R CB -0.448 29.652 30.300 -0.333 0.000 0.899 368 R HN 0.117 nan 8.270 nan 0.000 0.473 369 F N 1.049 121.008 119.950 0.014 0.000 2.754 369 F HA 0.178 4.706 4.527 0.001 0.000 0.297 369 F C 0.782 176.618 175.800 0.060 0.000 1.122 369 F CA -0.828 57.186 58.000 0.023 0.000 1.400 369 F CB 0.300 39.292 39.000 -0.014 0.000 1.117 369 F HN -0.275 nan 8.300 nan 0.000 0.587 370 V N 0.978 121.031 119.914 0.230 0.000 2.493 370 V HA 0.284 4.404 4.120 0.001 0.000 0.292 370 V C 1.264 177.441 176.094 0.139 0.000 1.016 370 V CA 1.083 63.497 62.300 0.189 0.000 1.097 370 V CB 0.010 31.933 31.823 0.165 0.000 0.947 370 V HN 0.651 nan 8.190 nan 0.000 0.479 371 G N 3.945 112.824 108.800 0.132 0.000 2.199 371 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 371 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 371 G C 0.206 175.173 174.900 0.112 0.000 0.982 371 G CA 0.386 45.547 45.100 0.103 0.000 0.632 371 G HN 0.769 nan 8.290 nan 0.000 0.529 372 K N 1.616 122.108 120.400 0.153 0.000 2.098 372 K HA 0.591 4.912 4.320 0.001 0.000 0.261 372 K C 0.716 177.415 176.600 0.166 0.000 0.987 372 K CA -0.849 55.544 56.287 0.177 0.000 0.916 372 K CB 0.551 33.214 32.500 0.273 0.000 1.039 372 K HN 0.336 nan 8.250 nan 0.000 0.455 373 K N 4.370 124.866 120.400 0.159 0.000 2.156 373 K HA 0.417 4.738 4.320 0.001 0.000 0.271 373 K C -0.887 175.829 176.600 0.194 0.000 0.995 373 K CA -0.508 55.868 56.287 0.148 0.000 0.890 373 K CB 0.753 33.330 32.500 0.127 0.000 1.073 373 K HN 0.459 nan 8.250 nan 0.000 0.454 374 L N 1.533 122.866 121.223 0.184 0.000 2.445 374 L HA 0.350 4.690 4.340 0.001 0.000 0.262 374 L C -0.637 176.433 176.870 0.333 0.000 0.974 374 L CA -1.362 53.633 54.840 0.258 0.000 0.822 374 L CB 2.223 44.308 42.059 0.043 0.000 1.339 374 L HN 0.602 nan 8.230 nan 0.000 0.409 375 K N 1.798 122.501 120.400 0.504 0.000 2.412 375 K HA 0.300 4.621 4.320 0.001 0.000 0.281 375 K C -1.272 175.755 176.600 0.711 0.000 1.027 375 K CA 0.459 57.080 56.287 0.556 0.000 0.989 375 K CB 0.337 33.201 32.500 0.607 0.000 0.935 375 K HN 0.390 nan 8.250 nan 0.000 0.475 376 F N 5.280 125.459 119.950 0.382 0.000 2.540 376 F HA 0.485 5.013 4.527 0.001 0.000 0.317 376 F C -1.691 174.204 175.800 0.158 0.000 1.104 376 F CA -1.409 56.761 58.000 0.284 0.000 0.913 376 F CB 1.153 40.235 39.000 0.136 0.000 1.170 376 F HN 0.404 nan 8.300 nan 0.000 0.450 377 L N 7.338 128.220 121.223 -0.569 0.000 2.305 377 L HA 0.579 4.920 4.340 0.001 0.000 0.284 377 L C -1.249 175.050 176.870 -0.951 0.000 1.013 377 L CA -0.686 53.707 54.840 -0.744 0.000 0.819 377 L CB 1.371 42.989 42.059 -0.735 0.000 1.227 377 L HN 0.444 nan 8.230 nan 0.000 0.417 378 V N 5.789 125.352 119.914 -0.585 0.000 2.521 378 V HA 0.177 4.297 4.120 0.001 0.000 0.286 378 V C 0.808 176.739 176.094 -0.273 0.000 1.034 378 V CA 0.100 62.205 62.300 -0.324 0.000 1.045 378 V CB 0.567 32.360 31.823 -0.050 0.000 0.974 378 V HN 0.899 nan 8.190 nan 0.000 0.480 379 E N 2.746 122.822 120.200 -0.206 0.000 2.539 379 E HA 0.394 4.745 4.350 0.001 0.000 0.215 379 E C 0.704 177.269 176.600 -0.058 0.000 0.965 379 E CA 0.376 56.698 56.400 -0.130 0.000 1.019 379 E CB 1.446 31.075 29.700 -0.118 0.000 1.059 379 E HN 0.884 nan 8.360 nan 0.000 0.496 380 G N 0.796 109.585 108.800 -0.019 0.000 2.523 380 G HA2 0.434 4.394 3.960 0.001 0.000 0.291 380 G HA3 0.434 4.394 3.960 0.001 0.000 0.291 380 G C -1.740 173.204 174.900 0.073 0.000 1.450 380 G CA -0.847 44.267 45.100 0.023 0.000 0.790 380 G HN -0.113 nan 8.290 nan 0.000 0.496 381 K N 0.529 120.979 120.400 0.083 0.000 2.378 381 K HA 0.635 4.956 4.320 0.001 0.000 0.252 381 K C -1.400 175.281 176.600 0.134 0.000 0.931 381 K CA -0.879 55.476 56.287 0.113 0.000 0.794 381 K CB 2.659 35.207 32.500 0.081 0.000 1.181 381 K HN 0.308 nan 8.250 nan 0.000 0.425 382 E N 1.949 122.261 120.200 0.188 0.000 2.642 382 E HA 0.217 4.567 4.350 0.001 0.000 0.284 382 E C 0.252 176.994 176.600 0.236 0.000 1.039 382 E CA -0.200 56.319 56.400 0.199 0.000 0.777 382 E CB 1.416 31.252 29.700 0.228 0.000 1.473 382 E HN 0.894 nan 8.360 nan 0.000 0.388 383 G N 3.743 112.641 108.800 0.163 0.000 2.561 383 G HA2 -0.404 3.556 3.960 0.001 0.000 0.289 383 G HA3 -0.404 3.556 3.960 0.001 0.000 0.289 383 G C 0.657 175.629 174.900 0.120 0.000 1.169 383 G CA 0.416 45.604 45.100 0.146 0.000 0.980 383 G HN 0.438 nan 8.290 nan 0.000 0.550 384 K N 0.015 120.469 120.400 0.090 0.000 2.505 384 K HA 0.315 4.636 4.320 0.001 0.000 0.192 384 K C 0.016 176.515 176.600 -0.169 0.000 1.025 384 K CA 0.066 56.315 56.287 -0.064 0.000 1.086 384 K CB 0.074 32.477 32.500 -0.161 0.000 0.840 384 K HN 0.205 nan 8.250 nan 0.000 0.514 385 F N 0.493 120.510 119.950 0.111 0.000 2.458 385 F HA 0.316 4.844 4.527 0.001 0.000 0.330 385 F C -0.079 175.801 175.800 0.134 0.000 1.082 385 F CA -1.185 56.902 58.000 0.145 0.000 0.995 385 F CB 1.019 40.153 39.000 0.224 0.000 1.170 385 F HN -0.273 nan 8.300 nan 0.000 0.478 386 L N 3.099 124.521 121.223 0.333 0.000 2.322 386 L HA 0.611 4.951 4.340 0.001 0.000 0.281 386 L C -0.667 176.395 176.870 0.320 0.000 1.014 386 L CA -0.690 54.312 54.840 0.269 0.000 0.815 386 L CB 1.733 43.928 42.059 0.227 0.000 1.247 386 L HN 0.380 nan 8.230 nan 0.000 0.421 387 V N 3.637 123.697 119.914 0.243 0.000 2.513 387 V HA 1.013 5.133 4.120 0.001 0.000 0.299 387 V C 0.086 176.208 176.094 0.047 0.000 1.035 387 V CA 0.599 62.937 62.300 0.064 0.000 0.889 387 V CB 1.117 32.910 31.823 -0.048 0.000 0.988 387 V HN 0.878 nan 8.190 nan 0.000 0.440 388 G N 6.185 114.945 108.800 -0.066 0.000 2.435 388 G HA2 0.481 4.441 3.960 0.001 0.000 0.228 388 G HA3 0.481 4.441 3.960 0.001 0.000 0.228 388 G C -1.394 173.294 174.900 -0.354 0.000 1.198 388 G CA -0.852 44.000 45.100 -0.413 0.000 0.948 388 G HN 0.705 nan 8.290 nan 0.000 0.487 389 R N -0.138 120.049 120.500 -0.521 0.000 2.698 389 R HA 0.617 4.958 4.340 0.001 0.000 0.275 389 R C -0.361 175.936 176.300 -0.005 0.000 1.001 389 R CA -0.501 55.489 56.100 -0.184 0.000 0.896 389 R CB 2.139 32.352 30.300 -0.145 0.000 1.218 389 R HN 0.815 nan 8.270 nan 0.000 0.462 390 T N -1.528 113.065 114.554 0.066 0.000 2.816 390 T HA 0.098 4.449 4.350 0.001 0.000 0.282 390 T C 1.542 176.164 174.700 -0.129 0.000 0.993 390 T CA -0.837 61.320 62.100 0.094 0.000 0.994 390 T CB 0.565 69.311 68.868 -0.204 0.000 1.025 390 T HN 0.848 nan 8.240 nan 0.000 0.529 391 W N 0.686 121.843 121.300 -0.238 0.000 2.359 391 W HA -0.193 4.468 4.660 0.001 0.000 0.275 391 W C 1.289 177.447 176.519 -0.602 0.000 1.217 391 W CA 1.333 58.071 57.345 -1.012 0.000 1.196 391 W CB -2.001 26.845 29.460 -1.024 0.000 1.129 391 W HN 0.806 nan 8.180 nan 0.000 0.566 392 T N -1.067 112.879 114.554 -1.013 0.000 3.051 392 T HA -0.078 4.273 4.350 0.001 0.000 0.269 392 T C 0.481 174.999 174.700 -0.304 0.000 1.127 392 T CA 0.777 62.407 62.100 -0.784 0.000 1.107 392 T CB -0.224 68.023 68.868 -1.035 0.000 0.898 392 T HN -0.022 nan 8.240 nan 0.000 0.517 393 E N 1.270 121.260 120.200 -0.350 0.000 2.176 393 E HA 0.690 5.040 4.350 0.001 0.000 0.267 393 E C -0.598 175.791 176.600 -0.351 0.000 0.893 393 E CA -0.694 55.559 56.400 -0.245 0.000 0.761 393 E CB 1.819 31.407 29.700 -0.188 0.000 1.133 393 E HN 0.409 nan 8.360 nan 0.000 0.409 394 A N 4.558 127.167 122.820 -0.352 0.000 2.286 394 A HA 0.573 4.893 4.320 0.001 0.000 0.286 394 A C -2.150 175.276 177.584 -0.263 0.000 1.097 394 A CA -1.387 50.416 52.037 -0.389 0.000 0.821 394 A CB -0.022 18.796 19.000 -0.303 0.000 1.076 394 A HN 0.344 nan 8.150 nan 0.000 0.490 395 P HA 0.101 nan 4.420 nan 0.000 0.269 395 P C 0.015 177.235 177.300 -0.132 0.000 1.209 395 P CA 0.373 63.256 63.100 -0.362 0.000 0.776 395 P CB 0.855 31.996 31.700 -0.932 0.000 0.876 396 E N 0.096 120.257 120.200 -0.065 0.000 5.229 396 E HA -0.238 4.113 4.350 0.001 0.000 0.167 396 E C 1.275 177.889 176.600 0.024 0.000 1.240 396 E CA 2.281 58.689 56.400 0.014 0.000 2.124 396 E CB -2.145 27.599 29.700 0.073 0.000 1.848 396 E HN 0.531 nan 8.360 nan 0.000 0.388 397 V N -1.673 118.252 119.914 0.018 0.000 3.608 397 V HA 0.133 4.254 4.120 0.001 0.000 0.269 397 V C 1.011 177.119 176.094 0.023 0.000 1.245 397 V CA 1.337 63.658 62.300 0.036 0.000 1.138 397 V CB 0.163 32.016 31.823 0.050 0.000 0.841 397 V HN -0.001 nan 8.190 nan 0.000 0.451 398 D N 0.686 121.085 120.400 -0.001 0.000 2.489 398 D HA 0.564 5.205 4.640 0.001 0.000 0.232 398 D C 0.572 176.873 176.300 0.001 0.000 1.230 398 D CA 0.551 54.546 54.000 -0.008 0.000 1.101 398 D CB 0.576 41.368 40.800 -0.013 0.000 1.198 398 D HN 0.358 nan 8.370 nan 0.000 0.611 399 G N -0.616 108.180 108.800 -0.006 0.000 2.642 399 G HA2 0.513 4.474 3.960 0.001 0.000 0.291 399 G HA3 0.513 4.474 3.960 0.001 0.000 0.291 399 G C -1.024 173.841 174.900 -0.058 0.000 1.345 399 G CA -0.290 44.823 45.100 0.021 0.000 1.043 399 G HN 0.251 nan 8.290 nan 0.000 0.528 400 V N -1.256 118.603 119.914 -0.092 0.000 2.914 400 V HA 0.729 4.850 4.120 0.001 0.000 0.314 400 V C -0.992 174.894 176.094 -0.347 0.000 1.084 400 V CA -0.614 61.529 62.300 -0.261 0.000 0.963 400 V CB 2.210 33.805 31.823 -0.381 0.000 1.025 400 V HN 0.548 nan 8.190 nan 0.000 0.432 401 V N 5.662 125.337 119.914 -0.398 0.000 2.540 401 V HA 0.575 4.696 4.120 0.001 0.000 0.302 401 V C -1.010 174.794 176.094 -0.484 0.000 1.035 401 V CA -0.462 61.666 62.300 -0.286 0.000 0.873 401 V CB 1.574 33.438 31.823 0.068 0.000 0.992 401 V HN 0.719 nan 8.190 nan 0.000 0.428 402 F N 3.335 123.016 119.950 -0.449 0.000 2.426 402 F HA 0.725 5.253 4.527 0.002 0.000 0.348 402 F C -0.043 175.671 175.800 -0.143 0.000 1.124 402 F CA -0.763 56.932 58.000 -0.507 0.000 1.008 402 F CB 2.009 40.041 39.000 -1.614 0.000 1.139 402 F HN 0.168 nan 8.300 nan 0.000 0.452 403 V N 3.891 123.903 119.914 0.163 0.000 2.577 403 V HA 0.458 4.578 4.120 0.001 0.000 0.303 403 V C -0.532 175.644 176.094 0.137 0.000 1.042 403 V CA -1.236 61.106 62.300 0.069 0.000 0.872 403 V CB 2.131 33.677 31.823 -0.462 0.000 0.998 403 V HN 0.670 nan 8.190 nan 0.000 0.423 404 R N 3.268 123.747 120.500 -0.036 0.000 2.248 404 R HA 0.775 5.116 4.340 0.001 0.000 0.328 404 R C 0.253 176.434 176.300 -0.198 0.000 1.067 404 R CA -0.149 55.700 56.100 -0.419 0.000 0.924 404 R CB 0.878 30.738 30.300 -0.732 0.000 1.013 404 R HN 0.925 nan 8.270 nan 0.000 0.454 405 G N 1.504 110.219 108.800 -0.141 0.000 2.340 405 G HA2 0.236 4.196 3.960 0.001 0.000 0.299 405 G HA3 0.236 4.196 3.960 0.001 0.000 0.299 405 G C -1.808 173.073 174.900 -0.033 0.000 1.291 405 G CA -0.978 44.076 45.100 -0.076 0.000 0.841 405 G HN 0.410 nan 8.290 nan 0.000 0.500 406 K N -0.668 119.725 120.400 -0.011 0.000 2.164 406 K HA 0.798 5.118 4.320 0.001 0.000 0.258 406 K C 0.179 176.795 176.600 0.027 0.000 0.951 406 K CA 0.553 56.844 56.287 0.007 0.000 0.844 406 K CB 1.573 34.075 32.500 0.002 0.000 1.099 406 K HN 1.739 nan 8.250 nan 0.000 0.435 407 G N 1.978 110.798 108.800 0.033 0.000 2.328 407 G HA2 0.271 4.232 3.960 0.001 0.000 0.299 407 G HA3 0.271 4.232 3.960 0.001 0.000 0.299 407 G C -1.834 173.083 174.900 0.029 0.000 1.435 407 G CA -0.791 44.331 45.100 0.038 0.000 0.865 407 G HN 0.357 nan 8.290 nan 0.000 0.601 408 K N -0.120 120.285 120.400 0.008 0.000 2.340 408 K HA 0.581 4.902 4.320 0.001 0.000 0.244 408 K C 0.434 177.008 176.600 -0.043 0.000 0.973 408 K CA -1.042 55.238 56.287 -0.011 0.000 0.828 408 K CB 2.050 34.537 32.500 -0.021 0.000 1.226 408 K HN 0.535 nan 8.250 nan 0.000 0.437 409 I N 1.418 121.956 120.570 -0.053 0.000 2.821 409 I HA -0.133 4.037 4.170 0.001 0.000 0.294 409 I C 1.390 177.420 176.117 -0.146 0.000 1.210 409 I CA 1.532 62.775 61.300 -0.096 0.000 1.430 409 I CB -0.130 37.821 38.000 -0.081 0.000 1.356 409 I HN 0.995 nan 8.210 nan 0.000 0.563 410 G N 4.139 112.803 108.800 -0.227 0.000 2.213 410 G HA2 -0.197 3.764 3.960 0.001 0.000 0.226 410 G HA3 -0.197 3.764 3.960 0.001 0.000 0.226 410 G C 0.016 174.676 174.900 -0.400 0.000 0.992 410 G CA -0.460 44.453 45.100 -0.311 0.000 0.632 410 G HN 0.595 nan 8.290 nan 0.000 0.511 411 D N 0.139 120.372 120.400 -0.278 0.000 2.345 411 D HA 0.474 5.114 4.640 0.001 0.000 0.247 411 D C -0.078 176.046 176.300 -0.292 0.000 1.108 411 D CA 0.209 54.079 54.000 -0.216 0.000 0.894 411 D CB 0.646 41.407 40.800 -0.065 0.000 1.203 411 D HN 0.150 nan 8.370 nan 0.000 0.430 412 F N 1.583 121.466 119.950 -0.111 0.000 2.405 412 F HA 0.331 4.858 4.527 0.001 0.000 0.355 412 F C 0.421 176.222 175.800 0.002 0.000 1.121 412 F CA -0.564 57.357 58.000 -0.131 0.000 1.112 412 F CB 0.801 39.687 39.000 -0.190 0.000 1.126 412 F HN -0.037 nan 8.300 nan 0.000 0.481 413 L N 2.509 123.923 121.223 0.318 0.000 2.309 413 L HA 0.510 4.851 4.340 0.001 0.000 0.261 413 L C -0.860 176.166 176.870 0.260 0.000 1.021 413 L CA -1.098 53.895 54.840 0.255 0.000 0.823 413 L CB 2.279 44.488 42.059 0.250 0.000 1.366 413 L HN 0.409 nan 8.230 nan 0.000 0.423 414 E N 0.769 121.069 120.200 0.166 0.000 2.156 414 E HA 0.545 4.895 4.350 0.001 0.000 0.279 414 E C -1.257 175.399 176.600 0.093 0.000 0.965 414 E CA -0.459 56.029 56.400 0.147 0.000 0.789 414 E CB 1.809 31.574 29.700 0.107 0.000 1.098 414 E HN 0.378 nan 8.360 nan 0.000 0.397 415 V N 0.975 120.942 119.914 0.088 0.000 3.007 415 V HA 0.704 4.824 4.120 0.001 0.000 0.311 415 V C -1.004 175.117 176.094 0.044 0.000 1.120 415 V CA -0.880 61.426 62.300 0.009 0.000 0.980 415 V CB 1.992 33.736 31.823 -0.131 0.000 1.033 415 V HN 0.364 nan 8.190 nan 0.000 0.429 416 V N 4.833 124.770 119.914 0.038 0.000 2.417 416 V HA 0.493 4.613 4.120 0.001 0.000 0.291 416 V C -0.028 176.112 176.094 0.077 0.000 1.024 416 V CA -0.590 61.751 62.300 0.069 0.000 0.861 416 V CB 1.505 33.369 31.823 0.069 0.000 0.985 416 V HN 0.754 nan 8.190 nan 0.000 0.436 417 I N 4.831 125.464 120.570 0.104 0.000 2.496 417 I HA 0.266 4.437 4.170 0.001 0.000 0.285 417 I C 1.064 177.275 176.117 0.156 0.000 1.080 417 I CA 0.321 61.702 61.300 0.135 0.000 1.404 417 I CB 0.854 38.952 38.000 0.162 0.000 1.403 417 I HN 0.729 nan 8.210 nan 0.000 0.539 418 K N 4.430 124.935 120.400 0.176 0.000 2.244 418 K HA 0.105 4.426 4.320 0.001 0.000 0.200 418 K C 0.037 176.734 176.600 0.162 0.000 1.052 418 K CA 0.411 56.792 56.287 0.156 0.000 0.980 418 K CB 0.562 33.154 32.500 0.153 0.000 0.838 418 K HN 0.767 nan 8.250 nan 0.000 0.481 419 E N 0.006 120.337 120.200 0.220 0.000 2.429 419 E HA 0.209 4.560 4.350 0.001 0.000 0.280 419 E C -1.243 175.538 176.600 0.302 0.000 1.068 419 E CA -1.099 55.411 56.400 0.184 0.000 0.837 419 E CB 1.255 31.006 29.700 0.084 0.000 1.357 419 E HN 0.134 nan 8.360 nan 0.000 0.455 420 H N -0.010 119.177 119.070 0.195 0.000 3.016 420 H HA 0.661 5.218 4.556 0.001 0.000 0.362 420 H C -1.638 173.786 175.328 0.161 0.000 1.233 420 H CA -0.771 55.409 56.048 0.221 0.000 1.124 420 H CB 2.690 32.566 29.762 0.190 0.000 1.850 420 H HN 0.620 nan 8.280 nan 0.000 0.549 421 D N 1.428 121.976 120.400 0.247 0.000 2.836 421 D HA 0.051 4.692 4.640 0.001 0.000 0.215 421 D C -0.544 175.816 176.300 0.100 0.000 1.255 421 D CA -0.185 53.875 54.000 0.099 0.000 0.822 421 D CB 1.559 42.380 40.800 0.036 0.000 1.656 421 D HN 0.704 nan 8.370 nan 0.000 0.511 422 E N 2.598 122.755 120.200 -0.071 0.000 2.586 422 E HA -0.264 4.087 4.350 0.001 0.000 0.259 422 E C -0.180 176.326 176.600 -0.156 0.000 1.107 422 E CA 0.925 57.184 56.400 -0.235 0.000 0.754 422 E CB -1.603 28.061 29.700 -0.060 0.000 1.335 422 E HN 0.646 nan 8.360 nan 0.000 0.411 423 Y N -3.642 116.759 120.300 0.169 0.000 4.907 423 Y HA -0.277 4.274 4.550 0.001 0.000 0.246 423 Y C 0.679 176.647 175.900 0.112 0.000 0.968 423 Y CA 1.083 59.255 58.100 0.120 0.000 1.961 423 Y CB -1.721 36.783 38.460 0.073 0.000 1.487 423 Y HN 0.186 nan 8.280 nan 0.000 0.575 427 G N 0.320 109.316 108.800 0.327 0.000 2.731 427 G HA2 0.773 4.734 3.960 0.001 0.000 0.309 427 G HA3 0.773 4.734 3.960 0.001 0.000 0.309 427 G C -1.332 173.652 174.900 0.140 0.000 1.273 427 G CA -0.857 44.358 45.100 0.191 0.000 0.798 427 G HN 0.338 nan 8.290 nan 0.000 0.509 428 S N -0.984 114.744 115.700 0.047 0.000 2.549 428 S HA 0.629 5.099 4.470 0.001 0.000 0.280 428 S C -0.201 174.372 174.600 -0.044 0.000 1.109 428 S CA -0.481 57.717 58.200 -0.002 0.000 0.905 428 S CB 1.688 64.897 63.200 0.015 0.000 1.081 428 S HN 1.428 nan 8.310 nan 0.000 0.477 429 V N 1.164 121.037 119.914 -0.068 0.000 2.614 429 V HA 0.538 4.659 4.120 0.001 0.000 0.291 429 V C 0.199 176.286 176.094 -0.011 0.000 1.049 429 V CA -0.433 61.837 62.300 -0.051 0.000 1.038 429 V CB -0.376 31.417 31.823 -0.049 0.000 0.980 429 V HN 0.776 nan 8.190 nan 0.000 0.481 430 I N 0.000 120.577 120.570 0.012 0.000 2.984 430 I HA 0.000 4.171 4.170 0.001 0.000 0.288 430 I CA 0.000 61.314 61.300 0.023 0.000 1.566 430 I CB 0.000 38.023 38.000 0.039 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494