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_B DATA FIRST_RESID 136 DATA SEQUENCE ERPYAYVKIS DGXXXXXXXX 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 0.000 176.514 176.600 -0.143 0.000 1.382 136 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 136 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 137 R N 2.492 122.868 120.500 -0.207 0.000 2.539 137 R HA 0.324 4.664 4.340 -0.000 0.000 0.275 137 R C -1.769 174.357 176.300 -0.290 0.000 1.077 137 R CA -0.994 54.943 56.100 -0.271 0.000 1.097 137 R CB 0.541 30.555 30.300 -0.476 0.000 1.018 137 R HN -0.121 nan 8.270 nan 0.000 0.483 138 P HA -0.027 nan 4.420 nan 0.000 0.245 138 P C -0.769 176.456 177.300 -0.125 0.000 1.212 138 P CA 0.568 63.556 63.100 -0.188 0.000 0.774 138 P CB -0.092 31.475 31.700 -0.222 0.000 0.999 139 Y N -1.128 119.065 120.300 -0.179 0.000 2.587 139 Y HA 0.809 5.359 4.550 0.000 0.000 0.337 139 Y C -0.895 174.870 175.900 -0.225 0.000 1.065 139 Y CA -1.880 56.102 58.100 -0.196 0.000 1.126 139 Y CB 1.170 39.491 38.460 -0.232 0.000 1.279 139 Y HN -0.050 nan 8.280 nan 0.000 0.489 140 A N 1.618 124.387 122.820 -0.085 0.000 2.520 140 A HA 0.633 4.953 4.320 -0.000 0.000 0.298 140 A C -2.287 175.238 177.584 -0.098 0.000 1.051 140 A CA -0.863 51.090 52.037 -0.139 0.000 0.690 140 A CB 0.626 19.567 19.000 -0.097 0.000 1.281 140 A HN 0.783 nan 8.150 nan 0.000 0.402 141 Y N 0.844 121.220 120.300 0.126 0.000 2.313 141 Y HA 0.481 5.030 4.550 -0.000 0.000 0.332 141 Y C 0.228 176.168 175.900 0.067 0.000 1.071 141 Y CA -0.306 57.865 58.100 0.117 0.000 1.169 141 Y CB 1.785 40.325 38.460 0.134 0.000 1.192 141 Y HN 0.364 nan 8.280 nan 0.000 0.487 142 V N 4.632 124.672 119.914 0.209 0.000 2.378 142 V HA 0.230 4.350 4.120 -0.000 0.000 0.288 142 V C -0.306 175.858 176.094 0.117 0.000 1.016 142 V CA -1.390 60.980 62.300 0.116 0.000 0.840 142 V CB 1.390 33.245 31.823 0.053 0.000 0.994 142 V HN 0.610 nan 8.190 nan 0.000 0.431 143 K N 5.078 125.537 120.400 0.098 0.000 2.273 143 K HA 0.349 4.668 4.320 -0.000 0.000 0.287 143 K C 1.021 177.663 176.600 0.069 0.000 1.089 143 K CA -0.354 55.983 56.287 0.084 0.000 0.909 143 K CB 0.633 33.172 32.500 0.064 0.000 1.123 143 K HN 0.819 nan 8.250 nan 0.000 0.473 144 I N -0.298 120.311 120.570 0.066 0.000 3.578 144 I HA 0.128 4.298 4.170 -0.000 0.000 0.295 144 I C -0.272 175.966 176.117 0.201 0.000 1.280 144 I CA -0.213 61.123 61.300 0.060 0.000 1.347 144 I CB 0.392 38.312 38.000 -0.134 0.000 1.051 144 I HN 0.202 nan 8.210 nan 0.000 0.460 145 S N 0.213 116.008 115.700 0.157 0.000 2.587 145 S HA 0.468 4.937 4.470 -0.000 0.000 0.269 145 S C -1.715 172.931 174.600 0.075 0.000 1.154 145 S CA -0.820 57.466 58.200 0.144 0.000 0.824 145 S CB 2.041 65.352 63.200 0.185 0.000 1.118 145 S HN 0.578 nan 8.310 nan 0.000 0.462 146 D N -1.075 119.353 120.400 0.047 0.000 2.583 146 D HA 0.695 5.335 4.640 -0.000 0.000 0.248 146 D C 0.279 176.583 176.300 0.007 0.000 1.209 146 D CA -0.127 53.884 54.000 0.018 0.000 0.848 146 D CB 0.635 41.441 40.800 0.012 0.000 1.431 146 D HN 0.923 nan 8.370 nan 0.000 0.436 163 S N 0.982 116.674 115.700 -0.014 0.000 2.560 163 S HA 0.316 4.785 4.470 -0.000 0.000 0.284 163 S C 0.570 175.157 174.600 -0.021 0.000 1.327 163 S CA -0.514 57.674 58.200 -0.020 0.000 1.055 163 S CB 0.143 63.329 63.200 -0.023 0.000 0.868 163 S HN 0.606 nan 8.310 nan 0.000 0.506 164 L N 5.721 126.928 121.223 -0.027 0.000 2.562 164 L HA 0.215 4.555 4.340 -0.000 0.000 0.271 164 L C 0.075 176.924 176.870 -0.035 0.000 1.167 164 L CA 0.879 55.702 54.840 -0.028 0.000 0.917 164 L CB -0.161 41.874 42.059 -0.041 0.000 1.187 164 L HN 0.700 nan 8.230 nan 0.000 0.482 165 R N 3.462 123.951 120.500 -0.019 0.000 2.358 165 R HA 0.291 4.631 4.340 -0.000 0.000 0.309 165 R C -0.273 176.029 176.300 0.003 0.000 1.026 165 R CA -0.366 55.721 56.100 -0.022 0.000 0.909 165 R CB 1.433 31.726 30.300 -0.013 0.000 1.153 165 R HN 0.693 nan 8.270 nan 0.000 0.515 166 S N 2.429 118.114 115.700 -0.024 0.000 2.565 166 S HA 0.604 5.074 4.470 -0.000 0.000 0.290 166 S C 0.171 174.808 174.600 0.062 0.000 1.150 166 S CA -0.890 57.337 58.200 0.045 0.000 1.058 166 S CB 2.164 65.311 63.200 -0.089 0.000 1.032 166 S HN 0.411 nan 8.310 nan 0.000 0.510 167 R N 1.208 121.827 120.500 0.199 0.000 2.528 167 R HA 0.480 4.820 4.340 -0.000 0.000 0.271 167 R C 0.533 176.979 176.300 0.243 0.000 1.056 167 R CA -0.411 55.785 56.100 0.160 0.000 1.117 167 R CB 0.892 31.277 30.300 0.141 0.000 1.085 167 R HN 0.906 nan 8.270 nan 0.000 0.530 168 S N 0.885 116.684 115.700 0.165 0.000 2.584 168 S HA 0.076 4.545 4.470 -0.000 0.000 0.270 168 S C 1.425 176.223 174.600 0.329 0.000 1.346 168 S CA -0.574 57.778 58.200 0.254 0.000 1.018 168 S CB 0.483 63.782 63.200 0.165 0.000 0.899 168 S HN 0.577 nan 8.310 nan 0.000 0.542 169 I N 1.504 122.326 120.570 0.420 0.000 2.286 169 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 169 I C 2.515 178.716 176.117 0.139 0.000 1.115 169 I CA 1.367 62.818 61.300 0.252 0.000 1.392 169 I CB -0.458 37.640 38.000 0.164 0.000 1.065 169 I HN 0.762 nan 8.210 nan 0.000 0.418 170 E N 0.692 120.974 120.200 0.137 0.000 2.072 170 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 170 E C 1.394 178.034 176.600 0.067 0.000 0.985 170 E CA 1.293 57.743 56.400 0.084 0.000 0.801 170 E CB -0.615 29.132 29.700 0.079 0.000 0.750 170 E HN 0.486 nan 8.360 nan 0.000 0.452 171 D N 1.104 121.551 120.400 0.080 0.000 2.117 171 D HA -0.014 4.626 4.640 -0.000 0.000 0.198 171 D C 2.268 178.595 176.300 0.045 0.000 0.982 171 D CA 0.649 54.683 54.000 0.057 0.000 0.828 171 D CB -0.221 40.616 40.800 0.061 0.000 0.967 171 D HN 0.208 nan 8.370 nan 0.000 0.464 172 I N 0.852 121.456 120.570 0.057 0.000 2.226 172 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 172 I C 2.271 178.390 176.117 0.003 0.000 1.100 172 I CA 1.054 62.368 61.300 0.024 0.000 1.374 172 I CB -0.389 37.611 38.000 -0.000 0.000 1.057 172 I HN -0.039 nan 8.210 nan 0.000 0.413 173 T N 0.345 114.907 114.554 0.013 0.000 2.720 173 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 173 T C 2.052 176.745 174.700 -0.012 0.000 1.037 173 T CA 1.259 63.359 62.100 0.000 0.000 1.144 173 T CB -0.238 68.640 68.868 0.017 0.000 0.864 173 T HN 0.289 nan 8.240 nan 0.000 0.444 174 R N 0.560 121.061 120.500 0.000 0.000 2.092 174 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 174 R C 2.607 178.895 176.300 -0.021 0.000 1.119 174 R CA 1.330 57.425 56.100 -0.007 0.000 0.970 174 R CB -0.184 30.119 30.300 0.004 0.000 0.864 174 R HN 0.561 nan 8.270 nan 0.000 0.440 175 E N 0.467 120.657 120.200 -0.017 0.000 2.051 175 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 175 E C 1.888 178.457 176.600 -0.052 0.000 0.991 175 E CA 1.453 57.839 56.400 -0.025 0.000 0.799 175 E CB 0.122 29.815 29.700 -0.011 0.000 0.748 175 E HN 0.068 nan 8.360 nan 0.000 0.449 176 V N 1.352 121.227 119.914 -0.065 0.000 2.287 176 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 176 V C 2.501 178.502 176.094 -0.155 0.000 1.053 176 V CA 2.230 64.457 62.300 -0.121 0.000 1.027 176 V CB -0.738 31.005 31.823 -0.133 0.000 0.646 176 V HN 0.335 nan 8.190 nan 0.000 0.447 177 E N 0.795 120.927 120.200 -0.114 0.000 2.097 177 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 177 E C 1.691 178.236 176.600 -0.092 0.000 1.000 177 E CA 1.981 58.319 56.400 -0.104 0.000 0.804 177 E CB -0.462 29.205 29.700 -0.055 0.000 0.740 177 E HN 0.651 nan 8.360 nan 0.000 0.454 178 D N -0.474 119.883 120.400 -0.072 0.000 2.097 178 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 178 D C 1.986 178.239 176.300 -0.078 0.000 0.989 178 D CA 1.084 55.048 54.000 -0.061 0.000 0.827 178 D CB -0.206 40.567 40.800 -0.045 0.000 0.966 178 D HN 0.212 nan 8.370 nan 0.000 0.456 179 L N 0.092 121.258 121.223 -0.095 0.000 2.042 179 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 179 L C 2.389 179.181 176.870 -0.129 0.000 1.076 179 L CA 0.799 55.574 54.840 -0.109 0.000 0.749 179 L CB -0.392 41.597 42.059 -0.117 0.000 0.893 179 L HN 0.118 nan 8.230 nan 0.000 0.432 180 L N -0.558 120.563 121.223 -0.170 0.000 2.131 180 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 180 L C 2.572 179.385 176.870 -0.096 0.000 1.092 180 L CA 1.267 56.004 54.840 -0.172 0.000 0.759 180 L CB -0.473 41.434 42.059 -0.253 0.000 0.903 180 L HN 0.231 nan 8.230 nan 0.000 0.435 181 K N 0.407 120.759 120.400 -0.080 0.000 2.211 181 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 181 K C 1.639 178.208 176.600 -0.052 0.000 1.050 181 K CA 1.342 57.597 56.287 -0.053 0.000 0.945 181 K CB 0.005 32.479 32.500 -0.044 0.000 0.732 181 K HN 0.506 nan 8.250 nan 0.000 0.451 182 E N -0.473 119.689 120.200 -0.064 0.000 2.476 182 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 182 E C 0.814 177.370 176.600 -0.072 0.000 1.064 182 E CA 0.501 56.864 56.400 -0.063 0.000 0.866 182 E CB 0.365 30.026 29.700 -0.065 0.000 0.952 182 E HN 0.261 nan 8.360 nan 0.000 0.492 183 G N 1.034 109.789 108.800 -0.075 0.000 2.201 183 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.212 183 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.212 183 G C 0.055 174.891 174.900 -0.106 0.000 0.994 183 G CA -0.178 44.872 45.100 -0.083 0.000 0.644 183 G HN 0.125 nan 8.290 nan 0.000 0.508 184 K N 0.747 121.079 120.400 -0.113 0.000 2.448 184 K HA 0.476 4.796 4.320 -0.000 0.000 0.278 184 K C 1.190 177.733 176.600 -0.096 0.000 1.009 184 K CA 0.238 56.451 56.287 -0.123 0.000 0.995 184 K CB 0.651 33.076 32.500 -0.125 0.000 0.917 184 K HN 0.082 nan 8.250 nan 0.000 0.481 185 K N 1.403 121.742 120.400 -0.102 0.000 2.380 185 K HA 0.076 4.395 4.320 -0.000 0.000 0.198 185 K C -0.399 176.285 176.600 0.138 0.000 1.070 185 K CA 0.231 56.498 56.287 -0.034 0.000 1.040 185 K CB 0.846 33.087 32.500 -0.432 0.000 0.903 185 K HN 0.666 nan 8.250 nan 0.000 0.549 186 E N 1.495 121.757 120.200 0.102 0.000 2.241 186 E HA 0.260 4.609 4.350 -0.000 0.000 0.263 186 E C -1.101 175.584 176.600 0.140 0.000 0.882 186 E CA -0.435 56.112 56.400 0.246 0.000 0.769 186 E CB 1.152 31.025 29.700 0.287 0.000 1.185 186 E HN -0.160 nan 8.360 nan 0.000 0.415 187 I N 6.457 127.122 120.570 0.158 0.000 2.328 187 I HA 0.326 4.495 4.170 -0.000 0.000 0.287 187 I C -0.072 176.087 176.117 0.070 0.000 1.012 187 I CA -0.655 60.685 61.300 0.066 0.000 1.195 187 I CB 0.845 38.861 38.000 0.027 0.000 1.350 187 I HN 0.586 nan 8.210 nan 0.000 0.464 188 I N 6.656 127.248 120.570 0.037 0.000 2.328 188 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 188 I C -0.408 175.797 176.117 0.146 0.000 1.012 188 I CA -0.927 60.412 61.300 0.064 0.000 1.195 188 I CB 1.320 39.326 38.000 0.010 0.000 1.350 188 I HN 0.190 nan 8.210 nan 0.000 0.464 189 L N 8.244 129.532 121.223 0.109 0.000 2.313 189 L HA 0.360 4.700 4.340 -0.000 0.000 0.282 189 L C 0.177 177.156 176.870 0.182 0.000 1.092 189 L CA -0.024 54.881 54.840 0.108 0.000 0.831 189 L CB 1.014 43.097 42.059 0.040 0.000 1.159 189 L HN 0.414 nan 8.230 nan 0.000 0.442 190 V N 1.063 121.110 119.914 0.221 0.000 3.040 190 V HA 1.103 5.223 4.120 -0.000 0.000 0.312 190 V C -0.381 175.833 176.094 0.200 0.000 1.115 190 V CA -0.484 62.010 62.300 0.322 0.000 0.998 190 V CB 1.569 33.611 31.823 0.366 0.000 1.042 190 V HN 1.004 nan 8.190 nan 0.000 0.433 191 A N 1.331 124.254 122.820 0.172 0.000 2.490 191 A HA 0.562 4.882 4.320 -0.000 0.000 0.292 191 A C 0.233 177.781 177.584 -0.061 0.000 1.047 191 A CA 0.034 52.107 52.037 0.060 0.000 0.632 191 A CB 1.000 20.077 19.000 0.129 0.000 1.323 191 A HN 0.773 nan 8.150 nan 0.000 0.448 192 Q N -0.220 119.544 119.800 -0.059 0.000 2.124 192 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 192 Q C -0.567 175.451 176.000 0.030 0.000 0.977 192 Q CA 2.232 57.979 55.803 -0.094 0.000 0.850 192 Q CB 0.149 28.868 28.738 -0.033 0.000 0.901 192 Q HN 0.682 nan 8.270 nan 0.000 0.429 193 D N -1.379 119.092 120.400 0.118 0.000 2.375 193 D HA 0.056 4.696 4.640 -0.000 0.000 0.241 193 D C 0.464 176.894 176.300 0.217 0.000 1.361 193 D CA 0.149 54.277 54.000 0.213 0.000 0.995 193 D CB 0.972 41.913 40.800 0.235 0.000 1.312 193 D HN 0.035 nan 8.370 nan 0.000 0.576 194 T N -0.408 114.294 114.554 0.246 0.000 2.915 194 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 194 T C 1.722 176.562 174.700 0.234 0.000 1.071 194 T CA 1.674 63.911 62.100 0.227 0.000 1.132 194 T CB -0.523 68.465 68.868 0.200 0.000 0.878 194 T HN 0.397 nan 8.240 nan 0.000 0.479 195 T N 0.041 114.737 114.554 0.236 0.000 2.962 195 T HA 0.009 4.359 4.350 -0.000 0.000 0.270 195 T C 2.004 176.812 174.700 0.180 0.000 1.088 195 T CA 1.053 63.288 62.100 0.225 0.000 1.127 195 T CB -0.624 68.402 68.868 0.264 0.000 0.883 195 T HN 0.364 nan 8.240 nan 0.000 0.493 196 S N 0.434 116.223 115.700 0.148 0.000 2.593 196 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 196 S C 0.219 174.858 174.600 0.065 0.000 0.966 196 S CA -0.722 57.497 58.200 0.032 0.000 0.914 196 S CB -0.641 62.531 63.200 -0.046 0.000 0.776 196 S HN 0.670 nan 8.310 nan 0.000 0.523 197 Y N 2.565 122.902 120.300 0.062 0.000 2.881 197 Y HA 0.241 4.791 4.550 -0.000 0.000 0.335 197 Y C 1.335 177.297 175.900 0.103 0.000 1.263 197 Y CA 0.849 58.996 58.100 0.079 0.000 1.572 197 Y CB -0.313 38.205 38.460 0.098 0.000 1.237 197 Y HN 0.268 nan 8.280 nan 0.000 0.568 198 G N 5.028 113.303 108.800 -0.875 0.000 2.253 198 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.251 198 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.251 198 G C 1.132 175.896 174.900 -0.226 0.000 0.998 198 G CA 0.396 45.133 45.100 -0.605 0.000 0.621 198 G HN 0.744 nan 8.290 nan 0.000 0.524 199 I N 2.105 122.578 120.570 -0.161 0.000 2.185 199 I HA -0.223 3.946 4.170 -0.000 0.000 0.246 199 I C 2.709 178.757 176.117 -0.114 0.000 1.088 199 I CA 2.369 63.607 61.300 -0.102 0.000 1.347 199 I CB -0.317 37.622 38.000 -0.101 0.000 1.041 199 I HN 0.608 nan 8.210 nan 0.000 0.415 200 D N 0.467 120.778 120.400 -0.149 0.000 2.234 200 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 200 D C 2.116 178.301 176.300 -0.193 0.000 0.962 200 D CA 0.848 54.763 54.000 -0.142 0.000 0.855 200 D CB -0.044 40.681 40.800 -0.124 0.000 0.951 200 D HN 0.310 nan 8.370 nan 0.000 0.500 201 L N -0.776 120.260 121.223 -0.312 0.000 2.286 201 L HA 0.100 4.440 4.340 -0.000 0.000 0.203 201 L C 1.141 177.681 176.870 -0.550 0.000 1.068 201 L CA 0.954 55.493 54.840 -0.502 0.000 0.811 201 L CB -0.092 41.497 42.059 -0.784 0.000 0.989 201 L HN -0.133 nan 8.230 nan 0.000 0.467 202 Y N -0.339 119.889 120.300 -0.120 0.000 2.467 202 Y HA 0.355 4.905 4.550 -0.000 0.000 0.250 202 Y C 0.607 176.466 175.900 -0.068 0.000 1.155 202 Y CA -0.601 57.449 58.100 -0.083 0.000 1.249 202 Y CB 0.078 38.486 38.460 -0.086 0.000 1.146 202 Y HN 0.028 nan 8.280 nan 0.000 0.524 203 R N 0.654 121.164 120.500 0.017 0.000 3.651 203 R HA -0.226 4.113 4.340 -0.000 0.000 0.292 203 R C -0.810 175.499 176.300 0.014 0.000 1.161 203 R CA 0.946 57.047 56.100 0.000 0.000 0.787 203 R CB -2.162 28.141 30.300 0.005 0.000 1.249 203 R HN 0.439 nan 8.270 nan 0.000 0.476 204 K N -2.428 117.987 120.400 0.024 0.000 2.809 204 K HA 0.182 4.502 4.320 -0.000 0.000 0.293 204 K C -1.290 175.321 176.600 0.018 0.000 1.061 204 K CA -0.924 55.374 56.287 0.018 0.000 0.837 204 K CB 0.445 32.961 32.500 0.027 0.000 1.524 204 K HN 0.041 nan 8.250 nan 0.000 0.370 205 Q N 0.553 120.367 119.800 0.022 0.000 2.452 205 Q HA 0.396 4.736 4.340 -0.000 0.000 0.230 205 Q C -0.029 176.018 176.000 0.079 0.000 1.180 205 Q CA 0.071 55.903 55.803 0.049 0.000 0.914 205 Q CB 0.675 29.448 28.738 0.059 0.000 1.408 205 Q HN 0.650 nan 8.270 nan 0.000 0.520 206 A N 3.534 126.414 122.820 0.100 0.000 2.302 206 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 206 A C 1.462 179.220 177.584 0.289 0.000 1.243 206 A CA -0.089 52.020 52.037 0.120 0.000 0.856 206 A CB -0.099 18.906 19.000 0.008 0.000 0.893 206 A HN 0.844 nan 8.150 nan 0.000 0.491 207 L N 0.115 121.540 121.223 0.337 0.000 2.013 207 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 207 L C -0.620 176.325 176.870 0.124 0.000 1.073 207 L CA 2.073 57.070 54.840 0.263 0.000 0.753 207 L CB -0.935 41.245 42.059 0.202 0.000 0.890 207 L HN 0.251 nan 8.230 nan 0.000 0.432 208 P HA -0.166 nan 4.420 nan 0.000 0.215 208 P C 0.728 178.048 177.300 0.033 0.000 1.157 208 P CA 1.805 64.936 63.100 0.053 0.000 0.874 208 P CB -0.061 31.666 31.700 0.045 0.000 0.790 209 D N -0.957 119.461 120.400 0.030 0.000 2.117 209 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 209 D C 1.807 178.114 176.300 0.011 0.000 0.987 209 D CA 0.750 54.748 54.000 -0.003 0.000 0.829 209 D CB -0.908 39.856 40.800 -0.060 0.000 0.961 209 D HN 0.048 nan 8.370 nan 0.000 0.460 210 L N 0.444 121.694 121.223 0.044 0.000 2.017 210 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 210 L C 1.822 178.687 176.870 -0.009 0.000 1.073 210 L CA 1.509 56.352 54.840 0.005 0.000 0.745 210 L CB -0.439 41.556 42.059 -0.107 0.000 0.894 210 L HN 0.094 nan 8.230 nan 0.000 0.432 211 L N -0.804 120.417 121.223 -0.003 0.000 2.046 211 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 211 L C 2.823 179.700 176.870 0.011 0.000 1.077 211 L CA 1.439 56.281 54.840 0.003 0.000 0.747 211 L CB -0.582 41.477 42.059 -0.000 0.000 0.896 211 L HN 0.248 nan 8.230 nan 0.000 0.432 212 R N -0.397 120.106 120.500 0.006 0.000 2.081 212 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 212 R C 2.451 178.760 176.300 0.015 0.000 1.131 212 R CA 1.298 57.401 56.100 0.004 0.000 0.960 212 R CB -0.210 30.089 30.300 -0.003 0.000 0.856 212 R HN 0.141 nan 8.270 nan 0.000 0.436 213 R N 0.961 121.472 120.500 0.018 0.000 2.073 213 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 213 R C 2.126 178.458 176.300 0.052 0.000 1.134 213 R CA 1.409 57.525 56.100 0.026 0.000 0.952 213 R CB -0.545 29.767 30.300 0.020 0.000 0.850 213 R HN 0.163 nan 8.270 nan 0.000 0.433 214 L N 0.062 121.322 121.223 0.061 0.000 2.046 214 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 214 L C 2.132 179.138 176.870 0.227 0.000 1.077 214 L CA 1.713 56.623 54.840 0.117 0.000 0.747 214 L CB -0.623 41.496 42.059 0.099 0.000 0.896 214 L HN 0.323 nan 8.230 nan 0.000 0.432 215 N N -0.265 118.514 118.700 0.131 0.000 2.289 215 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 215 N C 1.724 177.262 175.510 0.047 0.000 1.016 215 N CA 1.210 54.296 53.050 0.059 0.000 0.872 215 N CB 0.097 38.573 38.487 -0.019 0.000 0.973 215 N HN 0.093 nan 8.380 nan 0.000 0.433 216 S N -0.237 115.503 115.700 0.068 0.000 2.515 216 S HA 0.097 4.567 4.470 -0.000 0.000 0.231 216 S C 0.510 175.167 174.600 0.095 0.000 0.987 216 S CA 0.014 58.245 58.200 0.052 0.000 0.936 216 S CB -0.118 63.103 63.200 0.035 0.000 0.766 216 S HN 0.276 nan 8.310 nan 0.000 0.528 217 L N 2.444 123.777 121.223 0.183 0.000 2.483 217 L HA 0.089 4.428 4.340 -0.000 0.000 0.276 217 L C 0.382 177.408 176.870 0.259 0.000 1.213 217 L CA -0.101 54.863 54.840 0.206 0.000 0.843 217 L CB 0.026 42.206 42.059 0.202 0.000 1.107 217 L HN 0.191 nan 8.230 nan 0.000 0.487 218 N N 1.117 119.924 118.700 0.177 0.000 2.513 218 N HA 0.454 5.194 4.740 -0.000 0.000 0.268 218 N C 0.195 175.834 175.510 0.217 0.000 1.180 218 N CA 0.465 53.602 53.050 0.144 0.000 0.948 218 N CB 0.863 39.398 38.487 0.080 0.000 1.083 218 N HN 0.810 nan 8.380 nan 0.000 0.455 219 G N 0.838 109.721 108.800 0.139 0.000 2.497 219 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 219 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 219 G C -1.177 173.760 174.900 0.063 0.000 1.288 219 G CA -0.921 44.268 45.100 0.148 0.000 0.899 219 G HN 0.643 nan 8.290 nan 0.000 0.608 220 E N -0.186 120.046 120.200 0.053 0.000 2.167 220 E HA 0.689 5.039 4.350 -0.000 0.000 0.284 220 E C -0.195 176.460 176.600 0.092 0.000 1.016 220 E CA -0.774 55.559 56.400 -0.112 0.000 0.817 220 E CB 0.435 30.056 29.700 -0.130 0.000 1.080 220 E HN 1.180 nan 8.360 nan 0.000 0.397 221 F N 1.687 121.593 119.950 -0.073 0.000 2.741 221 F HA 0.548 5.075 4.527 -0.000 0.000 0.311 221 F C -1.935 173.918 175.800 0.089 0.000 1.149 221 F CA -1.419 56.629 58.000 0.080 0.000 0.930 221 F CB 0.659 39.723 39.000 0.106 0.000 1.312 221 F HN 0.226 nan 8.300 nan 0.000 0.450 222 W N 2.359 123.879 121.300 0.366 0.000 2.512 222 W HA 0.731 5.391 4.660 0.001 0.000 0.335 222 W C -0.843 175.807 176.519 0.219 0.000 1.088 222 W CA -1.846 55.588 57.345 0.148 0.000 1.236 222 W CB 1.791 31.340 29.460 0.149 0.000 1.307 222 W HN 0.473 nan 8.180 nan 0.000 0.567 223 I N 3.312 124.062 120.570 0.300 0.000 2.382 223 I HA 0.343 4.512 4.170 -0.000 0.000 0.285 223 I C 0.114 176.252 176.117 0.036 0.000 1.007 223 I CA -0.835 60.577 61.300 0.186 0.000 1.142 223 I CB 1.494 39.579 38.000 0.142 0.000 1.289 223 I HN 0.171 nan 8.210 nan 0.000 0.453 224 R N 6.015 126.526 120.500 0.019 0.000 2.387 224 R HA 0.738 5.078 4.340 -0.000 0.000 0.314 224 R C -1.183 175.103 176.300 -0.022 0.000 0.958 224 R CA -0.449 55.608 56.100 -0.072 0.000 0.846 224 R CB 1.745 31.949 30.300 -0.159 0.000 1.147 224 R HN 0.428 nan 8.270 nan 0.000 0.447 228 L N 0.953 122.292 121.223 0.195 0.000 2.436 228 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 228 L C 0.180 177.177 176.870 0.212 0.000 1.168 228 L CA -0.282 54.683 54.840 0.209 0.000 0.815 228 L CB 0.663 42.832 42.059 0.184 0.000 1.109 228 L HN 0.410 nan 8.230 nan 0.000 0.462 229 H N 3.494 122.651 119.070 0.144 0.000 2.511 229 H HA 0.230 4.786 4.556 -0.000 0.000 0.328 229 H C -1.766 173.575 175.328 0.022 0.000 1.044 229 H CA -1.801 54.292 56.048 0.075 0.000 1.212 229 H CB 1.841 31.656 29.762 0.088 0.000 1.428 229 H HN 0.285 nan 8.280 nan 0.000 0.483 230 P HA -0.217 nan 4.420 nan 0.000 0.216 230 P C 0.571 177.946 177.300 0.125 0.000 1.153 230 P CA 1.286 64.454 63.100 0.113 0.000 0.858 230 P CB 0.534 32.265 31.700 0.053 0.000 0.789 231 D N -1.049 119.443 120.400 0.154 0.000 2.310 231 D HA -0.126 4.514 4.640 -0.000 0.000 0.212 231 D C 1.264 177.492 176.300 -0.119 0.000 0.965 231 D CA 1.113 55.065 54.000 -0.080 0.000 0.879 231 D CB -0.602 40.048 40.800 -0.250 0.000 0.921 231 D HN 0.540 nan 8.370 nan 0.000 0.510 232 H N -0.975 118.167 119.070 0.120 0.000 2.672 232 H HA 0.289 4.845 4.556 0.000 0.000 0.277 232 H C 0.464 175.854 175.328 0.103 0.000 1.074 232 H CA -0.413 55.672 56.048 0.062 0.000 1.173 232 H CB 1.016 30.779 29.762 0.001 0.000 1.558 232 H HN -0.064 nan 8.280 nan 0.000 0.539 233 L N 4.027 125.367 121.223 0.195 0.000 2.404 233 L HA 0.106 4.446 4.340 -0.000 0.000 0.277 233 L C 0.478 177.423 176.870 0.125 0.000 1.184 233 L CA -0.320 54.620 54.840 0.167 0.000 1.013 233 L CB -0.152 42.001 42.059 0.156 0.000 1.318 233 L HN 0.327 nan 8.230 nan 0.000 0.435 234 T N -1.458 113.169 114.554 0.121 0.000 2.788 234 T HA 0.039 4.388 4.350 -0.000 0.000 0.287 234 T C 0.963 175.707 174.700 0.073 0.000 1.007 234 T CA -0.593 61.559 62.100 0.088 0.000 1.005 234 T CB 1.523 70.439 68.868 0.081 0.000 1.012 234 T HN 0.457 nan 8.240 nan 0.000 0.530 235 E N 0.127 120.358 120.200 0.052 0.000 2.208 235 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 235 E C 1.837 178.464 176.600 0.045 0.000 0.988 235 E CA 1.096 57.520 56.400 0.040 0.000 0.828 235 E CB -0.377 29.338 29.700 0.024 0.000 0.763 235 E HN 0.763 nan 8.360 nan 0.000 0.478 236 E N -0.041 120.188 120.200 0.049 0.000 2.077 236 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 236 E C 1.981 178.617 176.600 0.060 0.000 0.989 236 E CA 1.260 57.687 56.400 0.046 0.000 0.800 236 E CB -0.153 29.573 29.700 0.043 0.000 0.746 236 E HN 0.367 nan 8.360 nan 0.000 0.452 237 I N 0.197 120.815 120.570 0.081 0.000 2.163 237 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 237 I C 2.110 178.301 176.117 0.123 0.000 1.081 237 I CA 0.902 62.263 61.300 0.102 0.000 1.353 237 I CB -0.203 37.874 38.000 0.127 0.000 1.054 237 I HN 0.096 nan 8.210 nan 0.000 0.407 238 I N -0.031 120.619 120.570 0.133 0.000 2.163 238 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 238 I C 2.796 178.988 176.117 0.124 0.000 1.085 238 I CA 1.576 62.977 61.300 0.168 0.000 1.347 238 I CB -0.422 37.619 38.000 0.067 0.000 1.044 238 I HN 0.239 nan 8.210 nan 0.000 0.408 239 S N 0.606 116.347 115.700 0.068 0.000 2.370 239 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 239 S C 1.395 176.015 174.600 0.033 0.000 1.033 239 S CA 0.871 59.095 58.200 0.041 0.000 1.011 239 S CB -0.291 62.925 63.200 0.026 0.000 0.852 239 S HN 0.396 nan 8.310 nan 0.000 0.457 243 E N 1.712 121.873 120.200 -0.065 0.000 2.072 243 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 243 E C 0.621 177.167 176.600 -0.090 0.000 0.982 243 E CA 0.515 56.876 56.400 -0.065 0.000 0.803 243 E CB 0.241 29.920 29.700 -0.035 0.000 0.755 243 E HN 0.321 nan 8.360 nan 0.000 0.453 244 L N 2.936 124.101 121.223 -0.095 0.000 2.433 244 L HA 0.024 4.364 4.340 -0.000 0.000 0.275 244 L C 0.668 177.442 176.870 -0.160 0.000 1.128 244 L CA -0.574 54.201 54.840 -0.108 0.000 0.875 244 L CB 0.669 42.677 42.059 -0.086 0.000 1.171 244 L HN 0.059 nan 8.230 nan 0.000 0.463 245 D N 1.931 122.234 120.400 -0.162 0.000 2.221 245 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 245 D C 1.588 177.749 176.300 -0.231 0.000 0.982 245 D CA 1.443 55.325 54.000 -0.198 0.000 0.857 245 D CB 0.261 40.962 40.800 -0.165 0.000 0.934 245 D HN 0.512 nan 8.370 nan 0.000 0.475 246 K N 0.141 120.403 120.400 -0.230 0.000 2.418 246 K HA 0.079 4.399 4.320 -0.000 0.000 0.195 246 K C 0.332 176.836 176.600 -0.160 0.000 1.035 246 K CA -0.004 56.135 56.287 -0.246 0.000 1.003 246 K CB 0.832 33.074 32.500 -0.430 0.000 0.793 246 K HN -0.052 nan 8.250 nan 0.000 0.494 247 V N 3.530 123.333 119.914 -0.186 0.000 2.455 247 V HA 0.018 4.138 4.120 -0.000 0.000 0.273 247 V C 0.355 176.247 176.094 -0.337 0.000 1.045 247 V CA -0.760 61.422 62.300 -0.196 0.000 0.976 247 V CB 0.799 32.516 31.823 -0.176 0.000 0.993 247 V HN 0.021 nan 8.190 nan 0.000 0.475 248 V N 3.432 123.123 119.914 -0.372 0.000 2.715 248 V HA 0.365 4.484 4.120 -0.000 0.000 0.299 248 V C 0.590 176.412 176.094 -0.455 0.000 1.054 248 V CA -0.805 61.181 62.300 -0.524 0.000 1.077 248 V CB 0.448 31.968 31.823 -0.505 0.000 0.972 248 V HN 0.726 nan 8.190 nan 0.000 0.484 249 K N 3.999 124.041 120.400 -0.597 0.000 3.000 249 K HA 0.258 4.578 4.320 -0.000 0.000 0.265 249 K C -0.762 175.887 176.600 0.082 0.000 1.260 249 K CA 0.281 56.343 56.287 -0.375 0.000 1.209 249 K CB -1.124 31.012 32.500 -0.607 0.000 1.484 249 K HN 0.817 nan 8.250 nan 0.000 0.283 250 Y N 0.467 120.583 120.300 -0.305 0.000 2.334 250 Y HA 0.372 4.922 4.550 0.000 0.000 0.336 250 Y C -1.153 174.501 175.900 -0.411 0.000 0.960 250 Y CA -1.520 56.521 58.100 -0.098 0.000 1.164 250 Y CB 0.554 38.980 38.460 -0.057 0.000 1.155 250 Y HN 0.103 nan 8.280 nan 0.000 0.478 251 F N 4.903 124.770 119.950 -0.138 0.000 2.311 251 F HA 0.222 4.749 4.527 0.001 0.000 0.371 251 F C -0.208 175.454 175.800 -0.230 0.000 1.083 251 F CA -1.033 56.899 58.000 -0.113 0.000 1.113 251 F CB 0.799 39.787 39.000 -0.020 0.000 1.349 251 F HN 0.466 nan 8.300 nan 0.000 0.470 252 D N 3.330 123.648 120.400 -0.136 0.000 2.468 252 D HA 0.241 4.880 4.640 -0.000 0.000 0.218 252 D C -1.002 175.303 176.300 0.007 0.000 1.155 252 D CA 0.199 54.115 54.000 -0.139 0.000 0.924 252 D CB 0.915 41.630 40.800 -0.142 0.000 1.029 252 D HN 0.290 nan 8.370 nan 0.000 0.515 253 V N 6.240 126.182 119.914 0.047 0.000 2.380 253 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 253 V C -2.576 173.537 176.094 0.031 0.000 1.011 253 V CA -2.009 60.336 62.300 0.076 0.000 0.826 253 V CB 1.771 33.681 31.823 0.144 0.000 1.040 253 V HN 0.390 nan 8.190 nan 0.000 0.441 254 P HA 0.072 nan 4.420 nan 0.000 0.269 254 P C 0.848 178.104 177.300 -0.072 0.000 1.252 254 P CA 0.314 63.377 63.100 -0.062 0.000 0.780 254 P CB 1.505 33.171 31.700 -0.058 0.000 0.829 255 V N 0.087 119.982 119.914 -0.032 0.000 3.406 255 V HA -0.098 4.022 4.120 -0.000 0.000 0.263 255 V C 1.369 177.440 176.094 -0.038 0.000 1.172 255 V CA 0.571 62.879 62.300 0.015 0.000 1.140 255 V CB -0.891 31.056 31.823 0.207 0.000 0.784 255 V HN 0.444 nan 8.190 nan 0.000 0.467 256 Q N -0.630 119.139 119.800 -0.051 0.000 2.816 256 Q HA -0.271 4.068 4.340 -0.000 0.000 0.176 256 Q C 0.542 176.537 176.000 -0.007 0.000 2.348 256 Q CA 2.549 58.330 55.803 -0.038 0.000 0.831 256 Q CB -1.296 27.397 28.738 -0.075 0.000 0.775 256 Q HN 0.890 nan 8.270 nan 0.000 0.809 257 H N -2.837 116.139 119.070 -0.157 0.000 2.917 257 H HA 0.459 5.014 4.556 -0.001 0.000 0.299 257 H C 0.261 175.283 175.328 -0.509 0.000 1.418 257 H CA 0.589 56.503 56.048 -0.223 0.000 1.138 257 H CB 1.114 30.753 29.762 -0.206 0.000 1.830 257 H HN 0.119 nan 8.280 nan 0.000 0.514 258 G N 0.055 108.631 108.800 -0.373 0.000 2.944 258 G HA2 0.019 3.979 3.960 -0.000 0.000 0.223 258 G HA3 0.019 3.979 3.960 -0.000 0.000 0.223 258 G C 0.016 174.694 174.900 -0.369 0.000 1.071 258 G CA 0.487 44.962 45.100 -1.042 0.000 0.806 258 G HN 0.396 nan 8.290 nan 0.000 0.538 259 S N 0.640 116.364 115.700 0.039 0.000 2.489 259 S HA 0.240 4.710 4.470 -0.000 0.000 0.277 259 S C 0.933 175.444 174.600 -0.148 0.000 1.230 259 S CA -0.509 57.646 58.200 -0.076 0.000 1.053 259 S CB 0.927 64.066 63.200 -0.102 0.000 0.955 259 S HN 0.166 nan 8.310 nan 0.000 0.488 260 D N 3.964 124.302 120.400 -0.104 0.000 2.104 260 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 260 D C 1.790 178.030 176.300 -0.100 0.000 0.994 260 D CA 1.133 55.078 54.000 -0.090 0.000 0.830 260 D CB -0.049 40.721 40.800 -0.050 0.000 0.959 260 D HN 0.684 nan 8.370 nan 0.000 0.452 261 K N 0.635 120.980 120.400 -0.092 0.000 2.044 261 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 261 K C 2.039 178.564 176.600 -0.125 0.000 1.049 261 K CA 1.053 57.289 56.287 -0.084 0.000 0.927 261 K CB -0.018 32.443 32.500 -0.065 0.000 0.713 261 K HN 0.047 nan 8.250 nan 0.000 0.443 262 I N 1.494 121.929 120.570 -0.224 0.000 2.286 262 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 262 I C 2.411 178.330 176.117 -0.331 0.000 1.104 262 I CA 0.962 62.064 61.300 -0.330 0.000 1.397 262 I CB -1.109 36.467 38.000 -0.707 0.000 1.072 262 I HN 0.215 nan 8.210 nan 0.000 0.417 263 L N 0.668 121.735 121.223 -0.260 0.000 2.012 263 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 263 L C 2.617 179.396 176.870 -0.151 0.000 1.073 263 L CA 1.599 56.321 54.840 -0.196 0.000 0.748 263 L CB -0.546 41.429 42.059 -0.140 0.000 0.891 263 L HN 0.212 nan 8.230 nan 0.000 0.431 264 K N -0.506 119.828 120.400 -0.110 0.000 2.057 264 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 264 K C 0.872 177.439 176.600 -0.055 0.000 1.049 264 K CA 0.641 56.889 56.287 -0.064 0.000 0.931 264 K CB -0.243 32.232 32.500 -0.043 0.000 0.714 264 K HN -0.003 nan 8.250 nan 0.000 0.440 268 R N 0.805 121.289 120.500 -0.027 0.000 2.390 268 R HA 0.514 4.854 4.340 -0.000 0.000 0.291 268 R C 0.975 177.273 176.300 -0.004 0.000 1.070 268 R CA -0.081 56.017 56.100 -0.003 0.000 1.014 268 R CB 1.106 31.384 30.300 -0.037 0.000 1.007 268 R HN 0.080 nan 8.270 nan 0.000 0.466 269 T N 1.844 116.404 114.554 0.010 0.000 2.852 269 T HA 0.022 4.372 4.350 -0.000 0.000 0.256 269 T C 0.462 175.168 174.700 0.011 0.000 1.038 269 T CA 0.792 62.898 62.100 0.011 0.000 1.141 269 T CB 0.197 69.076 68.868 0.019 0.000 0.869 269 T HN 0.294 nan 8.240 nan 0.000 0.439 270 K N 2.986 123.395 120.400 0.016 0.000 2.350 270 K HA 0.292 4.612 4.320 -0.000 0.000 0.279 270 K C 0.450 177.060 176.600 0.017 0.000 1.027 270 K CA -0.339 55.963 56.287 0.025 0.000 0.969 270 K CB 0.727 33.252 32.500 0.041 0.000 0.954 270 K HN 0.329 nan 8.250 nan 0.000 0.474 271 S N 0.613 116.326 115.700 0.021 0.000 2.614 271 S HA 0.007 4.477 4.470 -0.000 0.000 0.265 271 S C 1.373 175.998 174.600 0.042 0.000 1.303 271 S CA -0.206 58.002 58.200 0.013 0.000 1.000 271 S CB 1.473 64.683 63.200 0.016 0.000 0.935 271 S HN 0.668 nan 8.310 nan 0.000 0.551 272 S N 0.053 115.767 115.700 0.023 0.000 2.400 272 S HA -0.203 4.266 4.470 -0.000 0.000 0.232 272 S C 1.623 176.352 174.600 0.214 0.000 1.025 272 S CA 1.306 59.566 58.200 0.100 0.000 0.993 272 S CB -0.782 62.405 63.200 -0.021 0.000 0.808 272 S HN 0.857 nan 8.310 nan 0.000 0.478 273 E N 1.946 122.213 120.200 0.113 0.000 2.047 273 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 273 E C 1.986 178.630 176.600 0.073 0.000 0.987 273 E CA 1.774 58.226 56.400 0.087 0.000 0.799 273 E CB -0.471 29.259 29.700 0.049 0.000 0.752 273 E HN 0.761 nan 8.360 nan 0.000 0.449 274 E N 0.197 120.435 120.200 0.064 0.000 2.077 274 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 274 E C 2.311 178.949 176.600 0.063 0.000 0.989 274 E CA 1.183 57.613 56.400 0.050 0.000 0.800 274 E CB -0.206 29.520 29.700 0.043 0.000 0.746 274 E HN 0.307 nan 8.360 nan 0.000 0.452 275 L N 0.959 122.251 121.223 0.115 0.000 1.994 275 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 275 L C 2.435 179.351 176.870 0.077 0.000 1.071 275 L CA 1.438 56.368 54.840 0.149 0.000 0.745 275 L CB -0.365 41.880 42.059 0.309 0.000 0.892 275 L HN 0.028 nan 8.230 nan 0.000 0.431 276 K N 0.040 120.490 120.400 0.083 0.000 2.103 276 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 276 K C 1.231 177.779 176.600 -0.085 0.000 1.048 276 K CA 0.936 57.176 56.287 -0.077 0.000 0.930 276 K CB -0.106 32.364 32.500 -0.049 0.000 0.716 276 K HN 0.144 nan 8.250 nan 0.000 0.444 280 S N -0.437 115.144 115.700 -0.199 0.000 2.402 280 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 280 S C 1.947 176.466 174.600 -0.135 0.000 1.021 280 S CA 1.606 59.703 58.200 -0.172 0.000 0.974 280 S CB -0.193 62.922 63.200 -0.143 0.000 0.800 280 S HN 0.375 nan 8.310 nan 0.000 0.484 281 S N 1.538 117.166 115.700 -0.120 0.000 2.382 281 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 281 S C 1.779 176.314 174.600 -0.108 0.000 1.027 281 S CA 1.076 59.219 58.200 -0.095 0.000 0.991 281 S CB -0.673 62.481 63.200 -0.078 0.000 0.823 281 S HN 0.612 nan 8.310 nan 0.000 0.469 282 I N 1.016 121.481 120.570 -0.174 0.000 2.179 282 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 282 I C 2.880 178.934 176.117 -0.106 0.000 1.088 282 I CA 1.023 62.189 61.300 -0.223 0.000 1.357 282 I CB -0.339 37.359 38.000 -0.503 0.000 1.051 282 I HN 0.206 nan 8.210 nan 0.000 0.409 283 R N 0.925 121.353 120.500 -0.119 0.000 2.120 283 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 283 R C 2.012 178.279 176.300 -0.054 0.000 1.123 283 R CA 1.236 57.292 56.100 -0.073 0.000 0.975 283 R CB -0.506 29.721 30.300 -0.121 0.000 0.866 283 R HN 0.538 nan 8.270 nan 0.000 0.446 284 E N 0.013 120.177 120.200 -0.059 0.000 2.077 284 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 284 E C 2.135 178.728 176.600 -0.011 0.000 0.989 284 E CA 0.987 57.361 56.400 -0.044 0.000 0.800 284 E CB -0.030 29.642 29.700 -0.046 0.000 0.746 284 E HN 0.263 nan 8.360 nan 0.000 0.452 285 R N -0.727 119.782 120.500 0.015 0.000 2.119 285 R HA 0.030 4.370 4.340 -0.000 0.000 0.222 285 R C 0.141 176.541 176.300 0.166 0.000 1.088 285 R CA 0.533 56.672 56.100 0.065 0.000 0.984 285 R CB 0.248 30.581 30.300 0.055 0.000 0.884 285 R HN 0.015 nan 8.270 nan 0.000 0.447 286 F N 0.409 120.347 119.950 -0.020 0.000 2.949 286 F HA 0.333 4.860 4.527 0.000 0.000 0.376 286 F C -2.349 173.465 175.800 0.024 0.000 1.205 286 F CA -2.904 55.104 58.000 0.013 0.000 1.155 286 F CB 1.843 40.867 39.000 0.039 0.000 1.495 286 F HN -0.214 nan 8.300 nan 0.000 0.551 287 P HA -0.168 nan 4.420 nan 0.000 0.217 287 P C 0.710 177.877 177.300 -0.222 0.000 1.151 287 P CA 1.541 64.512 63.100 -0.215 0.000 0.849 287 P CB 0.295 31.867 31.700 -0.214 0.000 0.787 288 D N -1.131 119.013 120.400 -0.428 0.000 2.349 288 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 288 D C 0.639 177.191 176.300 0.421 0.000 1.029 288 D CA 0.192 54.155 54.000 -0.063 0.000 0.879 288 D CB -0.571 40.275 40.800 0.077 0.000 0.906 288 D HN 0.083 nan 8.370 nan 0.000 0.528 289 A N 0.717 123.822 122.820 0.475 0.000 2.566 289 A HA 0.095 4.414 4.320 -0.000 0.000 0.245 289 A C 0.476 178.355 177.584 0.492 0.000 1.056 289 A CA 0.020 52.474 52.037 0.696 0.000 0.757 289 A CB 0.325 19.613 19.000 0.480 0.000 0.979 289 A HN 0.013 nan 8.150 nan 0.000 0.508 290 V N 5.032 125.303 119.914 0.595 0.000 2.432 290 V HA 0.223 4.343 4.120 -0.000 0.000 0.271 290 V C 0.184 176.425 176.094 0.245 0.000 1.046 290 V CA 0.086 62.601 62.300 0.358 0.000 0.945 290 V CB 0.615 32.648 31.823 0.349 0.000 0.992 290 V HN 0.660 nan 8.190 nan 0.000 0.471 291 L N 6.572 127.888 121.223 0.156 0.000 2.298 291 L HA 0.632 4.971 4.340 -0.000 0.000 0.284 291 L C 0.064 177.051 176.870 0.196 0.000 1.013 291 L CA -0.383 54.559 54.840 0.169 0.000 0.824 291 L CB 1.374 43.476 42.059 0.071 0.000 1.221 291 L HN 0.567 nan 8.230 nan 0.000 0.418 292 R N 2.004 122.537 120.500 0.056 0.000 2.494 292 R HA 0.721 5.061 4.340 -0.000 0.000 0.305 292 R C -0.890 175.375 176.300 -0.059 0.000 0.959 292 R CA -0.112 55.956 56.100 -0.054 0.000 0.864 292 R CB 2.183 32.319 30.300 -0.273 0.000 1.159 292 R HN 0.655 nan 8.270 nan 0.000 0.446 293 T N 0.626 115.066 114.554 -0.189 0.000 2.731 293 T HA 0.435 4.784 4.350 -0.000 0.000 0.300 293 T C -1.700 172.879 174.700 -0.201 0.000 1.283 293 T CA -0.424 61.516 62.100 -0.267 0.000 1.005 293 T CB 1.728 70.219 68.868 -0.628 0.000 1.420 293 T HN 0.466 nan 8.240 nan 0.000 0.503 294 S N 0.955 116.573 115.700 -0.137 0.000 2.541 294 S HA 0.782 5.252 4.470 -0.000 0.000 0.280 294 S C -1.623 172.974 174.600 -0.006 0.000 1.112 294 S CA -0.713 57.498 58.200 0.019 0.000 0.925 294 S CB 0.675 63.931 63.200 0.094 0.000 1.067 294 S HN 0.534 nan 8.310 nan 0.000 0.479 295 I N 4.081 124.690 120.570 0.065 0.000 2.646 295 I HA 0.538 4.708 4.170 -0.000 0.000 0.299 295 I C -0.637 175.570 176.117 0.150 0.000 1.036 295 I CA -0.820 60.497 61.300 0.028 0.000 1.074 295 I CB 1.852 39.817 38.000 -0.058 0.000 1.258 295 I HN 0.652 nan 8.210 nan 0.000 0.430 296 I N 5.588 126.239 120.570 0.135 0.000 2.389 296 I HA 0.401 4.570 4.170 -0.000 0.000 0.288 296 I C -0.077 176.202 176.117 0.271 0.000 0.999 296 I CA -0.836 60.606 61.300 0.236 0.000 1.129 296 I CB 1.894 40.038 38.000 0.239 0.000 1.288 296 I HN 0.311 nan 8.210 nan 0.000 0.444 297 V N 2.113 122.189 119.914 0.269 0.000 2.881 297 V HA 0.923 5.042 4.120 -0.000 0.000 0.316 297 V C 0.808 177.068 176.094 0.278 0.000 1.070 297 V CA 0.002 62.471 62.300 0.281 0.000 0.976 297 V CB 1.260 33.210 31.823 0.212 0.000 1.038 297 V HN 1.034 nan 8.190 nan 0.000 0.446 298 G N 1.073 110.012 108.800 0.231 0.000 2.143 298 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.249 298 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.249 298 G C -0.248 174.740 174.900 0.147 0.000 0.981 298 G CA 0.386 45.593 45.100 0.178 0.000 0.665 298 G HN 1.426 nan 8.290 nan 0.000 0.528 299 F N 2.067 121.991 119.950 -0.043 0.000 2.518 299 F HA 0.513 5.040 4.527 -0.000 0.000 0.359 299 F C -1.550 174.036 175.800 -0.357 0.000 1.118 299 F CA -1.849 55.912 58.000 -0.399 0.000 1.287 299 F CB 0.694 39.539 39.000 -0.258 0.000 1.132 299 F HN -0.052 nan 8.300 nan 0.000 0.587 300 P HA 0.142 nan 4.420 nan 0.000 0.258 300 P C 0.287 177.423 177.300 -0.273 0.000 1.187 300 P CA 1.659 64.403 63.100 -0.593 0.000 0.767 300 P CB 0.175 31.439 31.700 -0.726 0.000 0.770 301 G N 2.341 111.067 108.800 -0.123 0.000 2.218 301 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 301 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 301 G C 0.188 175.084 174.900 -0.007 0.000 0.994 301 G CA -0.402 44.672 45.100 -0.043 0.000 0.637 301 G HN 0.587 nan 8.290 nan 0.000 0.505 302 E N 2.296 122.504 120.200 0.013 0.000 2.328 302 E HA 0.430 4.779 4.350 -0.000 0.000 0.265 302 E C 1.050 177.680 176.600 0.050 0.000 1.057 302 E CA 0.620 57.046 56.400 0.043 0.000 0.916 302 E CB 0.243 30.012 29.700 0.114 0.000 0.993 302 E HN 0.485 nan 8.360 nan 0.000 0.446 303 T N 0.784 115.372 114.554 0.058 0.000 2.889 303 T HA 0.229 4.578 4.350 -0.000 0.000 0.278 303 T C 0.990 175.755 174.700 0.107 0.000 0.995 303 T CA -0.620 61.514 62.100 0.058 0.000 0.966 303 T CB 1.125 70.017 68.868 0.040 0.000 1.237 303 T HN 0.502 nan 8.240 nan 0.000 0.591 304 E N 0.097 120.353 120.200 0.093 0.000 2.204 304 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 304 E C 2.013 178.711 176.600 0.163 0.000 0.989 304 E CA 1.076 57.560 56.400 0.140 0.000 0.824 304 E CB -0.002 29.754 29.700 0.094 0.000 0.756 304 E HN 0.712 nan 8.360 nan 0.000 0.477 305 E N 0.906 121.170 120.200 0.107 0.000 2.072 305 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 305 E C 1.707 178.366 176.600 0.099 0.000 0.985 305 E CA 0.994 57.445 56.400 0.086 0.000 0.801 305 E CB 0.034 29.766 29.700 0.052 0.000 0.750 305 E HN 0.234 nan 8.360 nan 0.000 0.452 306 D N 0.511 120.978 120.400 0.111 0.000 2.097 306 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 306 D C 1.776 178.222 176.300 0.243 0.000 0.989 306 D CA 0.891 54.965 54.000 0.123 0.000 0.827 306 D CB -0.400 40.437 40.800 0.061 0.000 0.966 306 D HN 0.111 nan 8.370 nan 0.000 0.456 307 F N 1.661 121.692 119.950 0.134 0.000 2.171 307 F HA -0.204 4.324 4.527 0.001 0.000 0.300 307 F C 2.337 178.188 175.800 0.086 0.000 1.090 307 F CA 1.254 59.330 58.000 0.127 0.000 1.293 307 F CB 0.226 39.281 39.000 0.091 0.000 1.013 307 F HN -0.192 nan 8.300 nan 0.000 0.486 308 E N 0.873 121.114 120.200 0.068 0.000 2.077 308 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 308 E C 1.945 178.508 176.600 -0.063 0.000 0.989 308 E CA 1.917 58.303 56.400 -0.024 0.000 0.800 308 E CB -0.318 29.418 29.700 0.059 0.000 0.746 308 E HN 0.580 nan 8.360 nan 0.000 0.452 309 E N -0.314 119.883 120.200 -0.005 0.000 2.072 309 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 309 E C 2.082 178.683 176.600 0.001 0.000 0.985 309 E CA 0.977 57.386 56.400 0.015 0.000 0.801 309 E CB -0.228 29.491 29.700 0.031 0.000 0.750 309 E HN 0.223 nan 8.360 nan 0.000 0.452 310 L N 1.915 123.096 121.223 -0.070 0.000 2.012 310 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 310 L C 1.892 178.686 176.870 -0.128 0.000 1.073 310 L CA 1.920 56.664 54.840 -0.159 0.000 0.748 310 L CB -0.217 41.615 42.059 -0.379 0.000 0.891 310 L HN -0.086 nan 8.230 nan 0.000 0.431 311 K N -0.824 119.389 120.400 -0.312 0.000 2.032 311 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 311 K C 2.113 178.679 176.600 -0.056 0.000 1.048 311 K CA 2.023 58.172 56.287 -0.231 0.000 0.927 311 K CB -0.314 32.004 32.500 -0.303 0.000 0.712 311 K HN 0.540 nan 8.250 nan 0.000 0.441 312 Q N -0.166 119.621 119.800 -0.021 0.000 2.124 312 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 312 Q C 1.987 178.033 176.000 0.077 0.000 0.977 312 Q CA 1.303 57.119 55.803 0.022 0.000 0.850 312 Q CB -0.192 28.564 28.738 0.029 0.000 0.901 312 Q HN 0.250 nan 8.270 nan 0.000 0.429 313 F N 1.263 121.188 119.950 -0.042 0.000 2.046 313 F HA -0.246 4.280 4.527 -0.002 0.000 0.297 313 F C 2.214 178.032 175.800 0.029 0.000 1.123 313 F CA 1.713 59.709 58.000 -0.006 0.000 1.199 313 F CB -0.511 38.493 39.000 0.006 0.000 0.972 313 F HN -0.045 nan 8.300 nan 0.000 0.474 314 V N -1.273 118.744 119.914 0.171 0.000 2.490 314 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 314 V C 2.130 178.228 176.094 0.007 0.000 1.061 314 V CA 2.038 64.414 62.300 0.125 0.000 1.064 314 V CB -1.105 30.816 31.823 0.162 0.000 0.670 314 V HN 0.409 nan 8.190 nan 0.000 0.461 315 E N 1.102 121.293 120.200 -0.014 0.000 2.106 315 E HA -0.206 4.143 4.350 -0.000 0.000 0.192 315 E C 2.236 178.783 176.600 -0.088 0.000 0.984 315 E CA 1.884 58.261 56.400 -0.037 0.000 0.806 315 E CB -0.365 29.320 29.700 -0.025 0.000 0.750 315 E HN 0.818 nan 8.360 nan 0.000 0.458 316 E N -0.396 119.730 120.200 -0.123 0.000 2.072 316 E HA -0.114 4.235 4.350 -0.000 0.000 0.190 316 E C 2.063 178.509 176.600 -0.256 0.000 0.982 316 E CA 1.151 57.453 56.400 -0.162 0.000 0.803 316 E CB -0.095 29.516 29.700 -0.148 0.000 0.755 316 E HN 0.345 nan 8.360 nan 0.000 0.453 317 I N 0.404 120.735 120.570 -0.399 0.000 2.315 317 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 317 I C 0.319 176.139 176.117 -0.495 0.000 1.117 317 I CA 0.561 61.510 61.300 -0.585 0.000 1.404 317 I CB 0.026 37.392 38.000 -1.056 0.000 1.071 317 I HN 0.132 nan 8.210 nan 0.000 0.419 318 Q N 0.455 120.063 119.800 -0.320 0.000 2.456 318 Q HA -0.177 4.163 4.340 -0.000 0.000 0.325 318 Q C -0.789 175.109 176.000 -0.170 0.000 1.453 318 Q CA 0.529 56.230 55.803 -0.171 0.000 0.848 318 Q CB -2.082 26.566 28.738 -0.150 0.000 1.123 318 Q HN 0.308 nan 8.270 nan 0.000 0.374 319 F N 0.068 119.963 119.950 -0.091 0.000 2.553 319 F HA -0.041 4.486 4.527 -0.000 0.000 0.356 319 F C 1.801 177.575 175.800 -0.043 0.000 1.142 319 F CA 0.708 58.667 58.000 -0.069 0.000 1.322 319 F CB 0.490 39.451 39.000 -0.065 0.000 1.126 319 F HN 0.128 nan 8.300 nan 0.000 0.599 320 D N 0.600 121.097 120.400 0.163 0.000 2.162 320 D HA -0.010 4.629 4.640 -0.000 0.000 0.203 320 D C -0.194 176.151 176.300 0.075 0.000 0.967 320 D CA 1.257 55.318 54.000 0.101 0.000 0.840 320 D CB 0.120 40.981 40.800 0.101 0.000 0.972 320 D HN 0.380 nan 8.370 nan 0.000 0.482 321 K N 0.337 120.774 120.400 0.062 0.000 2.471 321 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 321 K C -1.443 175.116 176.600 -0.068 0.000 0.938 321 K CA -0.575 55.690 56.287 -0.037 0.000 0.796 321 K CB 2.821 35.286 32.500 -0.057 0.000 1.161 321 K HN -0.081 nan 8.250 nan 0.000 0.425 322 L N 1.146 122.300 121.223 -0.115 0.000 2.505 322 L HA 0.631 4.971 4.340 -0.000 0.000 0.266 322 L C -0.924 175.862 176.870 -0.140 0.000 0.954 322 L CA -0.384 54.356 54.840 -0.167 0.000 0.852 322 L CB 1.848 43.795 42.059 -0.187 0.000 1.282 322 L HN 0.776 nan 8.230 nan 0.000 0.403 323 G N 3.006 111.747 108.800 -0.098 0.000 2.389 323 G HA2 0.749 4.709 3.960 -0.000 0.000 0.328 323 G HA3 0.749 4.709 3.960 -0.000 0.000 0.328 323 G C -1.242 173.559 174.900 -0.165 0.000 1.133 323 G CA -0.256 44.761 45.100 -0.138 0.000 0.891 323 G HN 0.854 nan 8.290 nan 0.000 0.485 324 A N 1.234 123.809 122.820 -0.409 0.000 2.335 324 A HA 0.806 5.126 4.320 -0.000 0.000 0.304 324 A C -1.272 176.043 177.584 -0.448 0.000 1.118 324 A CA -0.570 51.327 52.037 -0.232 0.000 0.757 324 A CB 0.712 19.643 19.000 -0.114 0.000 1.188 324 A HN 0.508 nan 8.150 nan 0.000 0.460 325 F N 1.263 121.233 119.950 0.033 0.000 2.538 325 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 325 F C 0.262 176.111 175.800 0.081 0.000 1.066 325 F CA -0.996 57.032 58.000 0.047 0.000 0.946 325 F CB 2.075 41.100 39.000 0.040 0.000 1.199 325 F HN 0.268 nan 8.300 nan 0.000 0.473 326 V N 2.663 122.722 119.914 0.243 0.000 2.498 326 V HA 0.072 4.192 4.120 -0.000 0.000 0.279 326 V C -0.346 175.882 176.094 0.224 0.000 1.048 326 V CA -0.755 61.664 62.300 0.198 0.000 0.967 326 V CB 0.703 32.597 31.823 0.119 0.000 0.988 326 V HN 0.624 nan 8.190 nan 0.000 0.473 327 Y N 4.430 124.822 120.300 0.154 0.000 2.788 327 Y HA 0.184 4.734 4.550 0.000 0.000 0.341 327 Y C 0.635 176.588 175.900 0.088 0.000 1.258 327 Y CA 0.970 59.161 58.100 0.150 0.000 1.503 327 Y CB 0.614 39.174 38.460 0.167 0.000 1.325 327 Y HN 0.641 nan 8.280 nan 0.000 0.614 328 S N 4.342 119.473 115.700 -0.948 0.000 2.677 328 S HA 0.417 4.887 4.470 -0.000 0.000 0.283 328 S C -1.433 172.611 174.600 -0.927 0.000 1.159 328 S CA -0.694 57.075 58.200 -0.718 0.000 1.001 328 S CB 0.332 63.356 63.200 -0.294 0.000 1.032 328 S HN 0.801 nan 8.310 nan 0.000 0.487 342 V N 2.640 122.537 119.914 -0.027 0.000 2.384 342 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 342 V C -1.029 175.070 176.094 0.009 0.000 1.020 342 V CA -0.538 61.757 62.300 -0.008 0.000 0.850 342 V CB 1.132 32.954 31.823 -0.002 0.000 0.987 342 V HN 0.412 nan 8.190 nan 0.000 0.436 343 D N 8.108 128.508 120.400 0.001 0.000 2.548 343 D HA 0.107 4.746 4.640 -0.000 0.000 0.231 343 D C -1.063 175.244 176.300 0.010 0.000 1.142 343 D CA -0.283 53.719 54.000 0.004 0.000 0.866 343 D CB 1.333 42.131 40.800 -0.005 0.000 1.190 343 D HN 0.493 nan 8.370 nan 0.000 0.469 344 P HA -0.194 nan 4.420 nan 0.000 0.218 344 P C 0.518 177.822 177.300 0.007 0.000 1.148 344 P CA 0.865 63.977 63.100 0.021 0.000 0.822 344 P CB 0.010 31.720 31.700 0.018 0.000 0.784 348 K N 0.555 120.942 120.400 -0.021 0.000 2.103 348 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 348 K C 2.026 178.602 176.600 -0.040 0.000 1.052 348 K CA 1.379 57.656 56.287 -0.018 0.000 0.945 348 K CB -0.124 32.371 32.500 -0.009 0.000 0.722 348 K HN 0.453 nan 8.250 nan 0.000 0.443 349 R N 0.048 120.508 120.500 -0.067 0.000 2.092 349 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 349 R C 2.406 178.621 176.300 -0.142 0.000 1.119 349 R CA 1.355 57.405 56.100 -0.084 0.000 0.970 349 R CB -0.052 30.193 30.300 -0.092 0.000 0.864 349 R HN 0.151 nan 8.270 nan 0.000 0.440 350 R N 0.213 120.558 120.500 -0.258 0.000 2.092 350 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 350 R C 2.367 178.634 176.300 -0.056 0.000 1.119 350 R CA 1.294 57.101 56.100 -0.488 0.000 0.970 350 R CB -0.191 29.676 30.300 -0.722 0.000 0.864 350 R HN 0.311 nan 8.270 nan 0.000 0.440 351 Q N 1.234 121.026 119.800 -0.014 0.000 2.079 351 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 351 Q C 1.529 177.549 176.000 0.034 0.000 0.974 351 Q CA 1.543 57.366 55.803 0.034 0.000 0.840 351 Q CB 0.161 28.902 28.738 0.006 0.000 0.898 351 Q HN 0.401 nan 8.270 nan 0.000 0.430 352 E N 0.269 120.480 120.200 0.018 0.000 2.072 352 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 352 E C 1.880 178.515 176.600 0.059 0.000 0.985 352 E CA 1.153 57.568 56.400 0.025 0.000 0.801 352 E CB 0.019 29.725 29.700 0.011 0.000 0.750 352 E HN 0.435 nan 8.360 nan 0.000 0.452 353 E N 0.649 120.905 120.200 0.093 0.000 2.072 353 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 353 E C 2.140 178.845 176.600 0.176 0.000 0.985 353 E CA 0.506 56.997 56.400 0.151 0.000 0.801 353 E CB 0.049 29.887 29.700 0.229 0.000 0.750 353 E HN 0.085 nan 8.360 nan 0.000 0.452 354 L N 0.702 122.064 121.223 0.231 0.000 2.012 354 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 354 L C 2.148 179.062 176.870 0.074 0.000 1.073 354 L CA 1.465 56.396 54.840 0.152 0.000 0.748 354 L CB -0.633 41.529 42.059 0.171 0.000 0.891 354 L HN 0.233 nan 8.230 nan 0.000 0.431 355 L N -1.023 120.233 121.223 0.055 0.000 2.131 355 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 355 L C 2.346 179.249 176.870 0.057 0.000 1.092 355 L CA 1.554 56.413 54.840 0.031 0.000 0.759 355 L CB -1.168 40.895 42.059 0.006 0.000 0.903 355 L HN 0.403 nan 8.230 nan 0.000 0.435 356 L N -1.300 119.960 121.223 0.063 0.000 2.056 356 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 356 L C 2.298 179.206 176.870 0.064 0.000 1.078 356 L CA 1.646 56.524 54.840 0.063 0.000 0.749 356 L CB -0.485 41.609 42.059 0.059 0.000 0.901 356 L HN 0.169 nan 8.230 nan 0.000 0.433 357 L N -0.802 120.459 121.223 0.063 0.000 2.046 357 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 357 L C 2.625 179.529 176.870 0.056 0.000 1.077 357 L CA 1.439 56.311 54.840 0.052 0.000 0.747 357 L CB -0.498 41.585 42.059 0.040 0.000 0.896 357 L HN 0.391 nan 8.230 nan 0.000 0.432 358 Q N 0.160 119.996 119.800 0.060 0.000 2.224 358 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 358 Q C 2.068 178.131 176.000 0.105 0.000 0.970 358 Q CA 1.589 57.434 55.803 0.070 0.000 0.865 358 Q CB -0.151 28.615 28.738 0.046 0.000 0.922 358 Q HN 0.422 nan 8.270 nan 0.000 0.445 359 A N 0.702 123.591 122.820 0.116 0.000 1.892 359 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 359 A C 1.918 179.577 177.584 0.127 0.000 1.188 359 A CA 1.895 54.026 52.037 0.155 0.000 0.631 359 A CB -0.657 18.412 19.000 0.115 0.000 0.822 359 A HN 0.611 nan 8.150 nan 0.000 0.447 360 E N -0.328 119.923 120.200 0.085 0.000 2.072 360 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 360 E C 1.960 178.603 176.600 0.071 0.000 0.985 360 E CA 1.213 57.654 56.400 0.068 0.000 0.801 360 E CB -0.357 29.370 29.700 0.046 0.000 0.750 360 E HN 0.709 nan 8.360 nan 0.000 0.452 361 I N 1.219 121.830 120.570 0.068 0.000 2.179 361 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 361 I C 2.464 178.626 176.117 0.075 0.000 1.088 361 I CA 0.926 62.259 61.300 0.056 0.000 1.357 361 I CB -0.281 37.752 38.000 0.055 0.000 1.051 361 I HN 0.002 nan 8.210 nan 0.000 0.409 362 S N 0.654 116.430 115.700 0.127 0.000 2.370 362 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 362 S C 1.678 176.370 174.600 0.153 0.000 1.033 362 S CA 1.766 60.070 58.200 0.173 0.000 1.011 362 S CB -0.596 62.800 63.200 0.327 0.000 0.852 362 S HN 0.490 nan 8.310 nan 0.000 0.457 363 N N 0.600 119.397 118.700 0.161 0.000 2.120 363 N HA -0.079 4.660 4.740 -0.000 0.000 0.188 363 N C 1.914 177.495 175.510 0.119 0.000 1.024 363 N CA 1.152 54.312 53.050 0.183 0.000 0.852 363 N CB -0.160 38.431 38.487 0.172 0.000 1.003 363 N HN 0.260 nan 8.380 nan 0.000 0.424 364 S N 0.631 116.371 115.700 0.067 0.000 2.382 364 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 364 S C 1.904 176.480 174.600 -0.040 0.000 1.027 364 S CA 0.891 59.104 58.200 0.021 0.000 0.991 364 S CB -0.007 63.197 63.200 0.007 0.000 0.823 364 S HN 0.187 nan 8.310 nan 0.000 0.469 365 R N 0.824 121.293 120.500 -0.051 0.000 2.075 365 R HA 0.124 4.464 4.340 -0.000 0.000 0.232 365 R C 2.321 178.505 176.300 -0.194 0.000 1.126 365 R CA 0.915 56.940 56.100 -0.124 0.000 0.963 365 R CB -1.246 29.019 30.300 -0.058 0.000 0.858 365 R HN 0.456 nan 8.270 nan 0.000 0.435 366 L N 0.875 122.005 121.223 -0.155 0.000 2.131 366 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 366 L C 1.800 178.539 176.870 -0.217 0.000 1.092 366 L CA 1.112 55.792 54.840 -0.267 0.000 0.759 366 L CB -0.452 41.113 42.059 -0.823 0.000 0.903 366 L HN 0.072 nan 8.230 nan 0.000 0.435 367 D N 0.433 120.790 120.400 -0.072 0.000 2.149 367 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 367 D C 2.119 178.425 176.300 0.010 0.000 0.990 367 D CA 1.133 55.200 54.000 0.113 0.000 0.839 367 D CB -0.129 40.742 40.800 0.120 0.000 0.948 367 D HN 0.458 nan 8.370 nan 0.000 0.460 368 R N -0.257 120.156 120.500 -0.144 0.000 2.328 368 R HA -0.039 4.301 4.340 -0.000 0.000 0.207 368 R C 1.364 177.551 176.300 -0.188 0.000 1.056 368 R CA 0.553 56.531 56.100 -0.203 0.000 1.016 368 R CB -0.515 29.601 30.300 -0.306 0.000 0.872 368 R HN 0.122 nan 8.270 nan 0.000 0.471 369 F N 1.317 121.268 119.950 0.002 0.000 2.743 369 F HA 0.156 4.683 4.527 0.001 0.000 0.297 369 F C 0.816 176.645 175.800 0.048 0.000 1.131 369 F CA -0.751 57.257 58.000 0.013 0.000 1.426 369 F CB 0.185 39.171 39.000 -0.024 0.000 1.116 369 F HN -0.274 nan 8.300 nan 0.000 0.583 370 V N 0.962 121.009 119.914 0.221 0.000 2.493 370 V HA 0.270 4.389 4.120 -0.000 0.000 0.292 370 V C 1.280 177.455 176.094 0.135 0.000 1.016 370 V CA 1.054 63.464 62.300 0.182 0.000 1.097 370 V CB -0.025 31.894 31.823 0.160 0.000 0.947 370 V HN 0.650 nan 8.190 nan 0.000 0.479 371 G N 4.100 112.976 108.800 0.127 0.000 2.199 371 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.254 371 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.254 371 G C 0.312 175.278 174.900 0.109 0.000 0.982 371 G CA 0.269 45.428 45.100 0.099 0.000 0.632 371 G HN 0.593 nan 8.290 nan 0.000 0.529 372 K N 0.451 120.941 120.400 0.151 0.000 2.118 372 K HA 0.475 4.795 4.320 -0.000 0.000 0.264 372 K C 0.249 176.944 176.600 0.158 0.000 1.000 372 K CA -0.523 55.869 56.287 0.176 0.000 0.929 372 K CB 0.994 33.668 32.500 0.290 0.000 1.021 372 K HN 0.157 nan 8.250 nan 0.000 0.463 373 K N 3.432 123.925 120.400 0.155 0.000 2.183 373 K HA 0.367 4.687 4.320 -0.000 0.000 0.274 373 K C -1.162 175.553 176.600 0.190 0.000 1.009 373 K CA -0.388 55.984 56.287 0.142 0.000 0.888 373 K CB 0.546 33.120 32.500 0.122 0.000 1.078 373 K HN 0.426 nan 8.250 nan 0.000 0.459 374 L N 3.076 124.407 121.223 0.180 0.000 2.422 374 L HA 0.372 4.712 4.340 -0.000 0.000 0.264 374 L C -0.804 176.268 176.870 0.336 0.000 0.984 374 L CA -1.319 53.677 54.840 0.259 0.000 0.819 374 L CB 1.973 44.062 42.059 0.050 0.000 1.330 374 L HN 0.538 nan 8.230 nan 0.000 0.410 375 K N 1.886 122.592 120.400 0.511 0.000 2.412 375 K HA 0.316 4.636 4.320 -0.000 0.000 0.281 375 K C -1.283 175.763 176.600 0.742 0.000 1.027 375 K CA 0.452 57.084 56.287 0.575 0.000 0.989 375 K CB 0.370 33.249 32.500 0.631 0.000 0.935 375 K HN 0.381 nan 8.250 nan 0.000 0.475 376 F N 5.088 125.287 119.950 0.415 0.000 2.565 376 F HA 0.509 5.036 4.527 -0.001 0.000 0.313 376 F C -1.804 174.090 175.800 0.156 0.000 1.091 376 F CA -1.399 56.785 58.000 0.306 0.000 0.915 376 F CB 1.221 40.306 39.000 0.141 0.000 1.208 376 F HN 0.409 nan 8.300 nan 0.000 0.453 377 L N 6.955 127.828 121.223 -0.584 0.000 2.305 377 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 377 L C -1.338 174.968 176.870 -0.940 0.000 1.013 377 L CA -0.700 53.669 54.840 -0.785 0.000 0.819 377 L CB 1.494 43.056 42.059 -0.830 0.000 1.227 377 L HN 0.447 nan 8.230 nan 0.000 0.417 378 V N 5.773 125.349 119.914 -0.563 0.000 2.508 378 V HA 0.206 4.326 4.120 -0.000 0.000 0.281 378 V C 0.759 176.690 176.094 -0.271 0.000 1.041 378 V CA 0.092 62.207 62.300 -0.309 0.000 1.016 378 V CB 0.681 32.468 31.823 -0.061 0.000 0.984 378 V HN 0.916 nan 8.190 nan 0.000 0.478 379 E N 2.755 122.833 120.200 -0.203 0.000 2.541 379 E HA 0.380 4.730 4.350 -0.000 0.000 0.219 379 E C 0.695 177.259 176.600 -0.061 0.000 0.922 379 E CA 0.374 56.694 56.400 -0.132 0.000 1.095 379 E CB 1.496 31.122 29.700 -0.123 0.000 1.112 379 E HN 0.861 nan 8.360 nan 0.000 0.516 380 G N 0.835 109.622 108.800 -0.022 0.000 2.576 380 G HA2 0.470 4.430 3.960 -0.000 0.000 0.290 380 G HA3 0.470 4.430 3.960 -0.000 0.000 0.290 380 G C -1.722 173.220 174.900 0.071 0.000 1.442 380 G CA -0.800 44.313 45.100 0.021 0.000 0.792 380 G HN -0.126 nan 8.290 nan 0.000 0.491 381 K N 0.670 121.118 120.400 0.080 0.000 2.378 381 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 381 K C -1.320 175.356 176.600 0.127 0.000 0.931 381 K CA -0.829 55.524 56.287 0.111 0.000 0.794 381 K CB 2.596 35.144 32.500 0.080 0.000 1.181 381 K HN 0.296 nan 8.250 nan 0.000 0.425 382 E N 2.161 122.469 120.200 0.180 0.000 2.731 382 E HA 0.225 4.575 4.350 -0.000 0.000 0.248 382 E C 0.365 177.091 176.600 0.210 0.000 1.084 382 E CA -0.187 56.320 56.400 0.179 0.000 0.776 382 E CB 1.360 31.178 29.700 0.197 0.000 1.404 382 E HN 0.911 nan 8.360 nan 0.000 0.395 383 G N 3.819 112.709 108.800 0.150 0.000 2.595 383 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.297 383 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.297 383 G C 0.639 175.617 174.900 0.129 0.000 1.181 383 G CA 0.471 45.655 45.100 0.139 0.000 0.963 383 G HN 0.402 nan 8.290 nan 0.000 0.541 384 K N 0.047 120.534 120.400 0.145 0.000 2.372 384 K HA 0.472 4.792 4.320 -0.000 0.000 0.200 384 K C -0.200 176.376 176.600 -0.039 0.000 1.022 384 K CA -0.193 56.112 56.287 0.030 0.000 1.125 384 K CB 0.326 32.805 32.500 -0.035 0.000 0.855 384 K HN 0.184 nan 8.250 nan 0.000 0.524 385 F N 0.511 120.524 119.950 0.105 0.000 2.492 385 F HA 0.367 4.893 4.527 -0.000 0.000 0.327 385 F C -0.250 175.629 175.800 0.132 0.000 1.079 385 F CA -1.211 56.872 58.000 0.139 0.000 0.967 385 F CB 1.087 40.211 39.000 0.207 0.000 1.169 385 F HN -0.254 nan 8.300 nan 0.000 0.472 386 L N 3.317 124.744 121.223 0.340 0.000 2.322 386 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 386 L C -0.747 176.320 176.870 0.329 0.000 1.014 386 L CA -0.684 54.319 54.840 0.272 0.000 0.815 386 L CB 1.715 43.902 42.059 0.214 0.000 1.247 386 L HN 0.370 nan 8.230 nan 0.000 0.421 387 V N 3.781 123.845 119.914 0.249 0.000 2.555 387 V HA 1.018 5.138 4.120 -0.000 0.000 0.302 387 V C 0.032 176.142 176.094 0.026 0.000 1.038 387 V CA 0.599 62.947 62.300 0.080 0.000 0.887 387 V CB 1.191 32.998 31.823 -0.026 0.000 0.991 387 V HN 0.877 nan 8.190 nan 0.000 0.434 388 G N 6.147 114.885 108.800 -0.104 0.000 2.435 388 G HA2 0.465 4.425 3.960 -0.000 0.000 0.228 388 G HA3 0.465 4.425 3.960 -0.000 0.000 0.228 388 G C -1.368 173.289 174.900 -0.404 0.000 1.198 388 G CA -0.824 44.012 45.100 -0.439 0.000 0.948 388 G HN 0.705 nan 8.290 nan 0.000 0.487 389 R N -0.004 120.149 120.500 -0.578 0.000 2.651 389 R HA 0.606 4.946 4.340 -0.000 0.000 0.278 389 R C -0.322 175.955 176.300 -0.038 0.000 1.010 389 R CA -0.450 55.517 56.100 -0.222 0.000 0.896 389 R CB 2.124 32.329 30.300 -0.159 0.000 1.211 389 R HN 0.829 nan 8.270 nan 0.000 0.456 390 T N -1.520 113.074 114.554 0.067 0.000 2.816 390 T HA 0.090 4.440 4.350 -0.000 0.000 0.282 390 T C 1.548 176.166 174.700 -0.137 0.000 0.993 390 T CA -0.814 61.350 62.100 0.106 0.000 0.994 390 T CB 0.556 69.311 68.868 -0.189 0.000 1.025 390 T HN 0.850 nan 8.240 nan 0.000 0.529 391 W N 0.661 121.800 121.300 -0.268 0.000 2.387 391 W HA -0.186 4.474 4.660 -0.001 0.000 0.272 391 W C 1.311 177.467 176.519 -0.604 0.000 1.224 391 W CA 1.317 58.047 57.345 -1.025 0.000 1.210 391 W CB -1.962 26.892 29.460 -1.009 0.000 1.125 391 W HN 0.810 nan 8.180 nan 0.000 0.572 392 T N -1.075 112.878 114.554 -1.003 0.000 3.072 392 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 392 T C 0.476 175.005 174.700 -0.285 0.000 1.127 392 T CA 0.736 62.374 62.100 -0.769 0.000 1.107 392 T CB -0.208 68.056 68.868 -1.007 0.000 0.910 392 T HN -0.040 nan 8.240 nan 0.000 0.513 393 E N 1.255 121.251 120.200 -0.340 0.000 2.158 393 E HA 0.696 5.046 4.350 -0.000 0.000 0.271 393 E C -0.614 175.781 176.600 -0.341 0.000 0.911 393 E CA -0.701 55.561 56.400 -0.230 0.000 0.767 393 E CB 1.816 31.407 29.700 -0.181 0.000 1.120 393 E HN 0.412 nan 8.360 nan 0.000 0.405 394 A N 4.467 127.094 122.820 -0.321 0.000 2.286 394 A HA 0.594 4.914 4.320 -0.000 0.000 0.286 394 A C -2.169 175.262 177.584 -0.255 0.000 1.097 394 A CA -1.428 50.388 52.037 -0.368 0.000 0.821 394 A CB 0.032 18.872 19.000 -0.267 0.000 1.076 394 A HN 0.346 nan 8.150 nan 0.000 0.490 395 P HA 0.084 nan 4.420 nan 0.000 0.269 395 P C 0.028 177.244 177.300 -0.140 0.000 1.209 395 P CA 0.373 63.254 63.100 -0.364 0.000 0.776 395 P CB 0.758 31.904 31.700 -0.924 0.000 0.876 396 E N -0.119 120.038 120.200 -0.071 0.000 5.279 396 E HA -0.244 4.106 4.350 -0.000 0.000 0.177 396 E C 1.282 177.892 176.600 0.016 0.000 1.169 396 E CA 2.301 58.705 56.400 0.007 0.000 1.892 396 E CB -2.128 27.610 29.700 0.063 0.000 1.841 396 E HN 0.538 nan 8.360 nan 0.000 0.361 397 V N -1.848 118.072 119.914 0.011 0.000 3.506 397 V HA 0.119 4.239 4.120 -0.000 0.000 0.263 397 V C 1.079 177.180 176.094 0.012 0.000 1.203 397 V CA 1.351 63.667 62.300 0.026 0.000 1.133 397 V CB 0.161 32.010 31.823 0.043 0.000 0.802 397 V HN -0.009 nan 8.190 nan 0.000 0.459 398 D N 0.752 121.149 120.400 -0.005 0.000 2.489 398 D HA 0.552 5.192 4.640 -0.000 0.000 0.232 398 D C 0.572 176.870 176.300 -0.003 0.000 1.230 398 D CA 0.549 54.544 54.000 -0.009 0.000 1.101 398 D CB 0.496 41.298 40.800 0.004 0.000 1.198 398 D HN 0.362 nan 8.370 nan 0.000 0.611 399 G N -0.597 108.203 108.800 0.000 0.000 2.642 399 G HA2 0.513 4.473 3.960 -0.000 0.000 0.291 399 G HA3 0.513 4.473 3.960 -0.000 0.000 0.291 399 G C -1.016 173.849 174.900 -0.060 0.000 1.345 399 G CA -0.284 44.830 45.100 0.024 0.000 1.043 399 G HN 0.248 nan 8.290 nan 0.000 0.528 400 V N -1.381 118.474 119.914 -0.098 0.000 3.001 400 V HA 0.731 4.851 4.120 -0.000 0.000 0.314 400 V C -1.012 174.862 176.094 -0.366 0.000 1.099 400 V CA -0.620 61.516 62.300 -0.273 0.000 0.989 400 V CB 2.273 33.857 31.823 -0.398 0.000 1.040 400 V HN 0.533 nan 8.190 nan 0.000 0.434 401 V N 5.416 125.076 119.914 -0.423 0.000 2.531 401 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 401 V C -1.023 174.785 176.094 -0.476 0.000 1.034 401 V CA -0.460 61.660 62.300 -0.299 0.000 0.865 401 V CB 1.532 33.408 31.823 0.089 0.000 0.995 401 V HN 0.705 nan 8.190 nan 0.000 0.424 402 F N 3.567 123.263 119.950 -0.424 0.000 2.427 402 F HA 0.746 5.273 4.527 -0.001 0.000 0.346 402 F C 0.034 175.777 175.800 -0.095 0.000 1.120 402 F CA -0.764 56.971 58.000 -0.443 0.000 1.033 402 F CB 1.949 40.066 39.000 -1.472 0.000 1.126 402 F HN 0.168 nan 8.300 nan 0.000 0.462 403 V N 3.694 123.729 119.914 0.202 0.000 2.709 403 V HA 0.478 4.598 4.120 -0.000 0.000 0.308 403 V C -0.428 175.689 176.094 0.038 0.000 1.062 403 V CA -1.261 61.066 62.300 0.045 0.000 0.901 403 V CB 2.341 33.895 31.823 -0.449 0.000 1.003 403 V HN 0.610 nan 8.190 nan 0.000 0.425 404 R N 3.017 123.416 120.500 -0.168 0.000 2.216 404 R HA 0.716 5.056 4.340 -0.000 0.000 0.332 404 R C 0.302 176.471 176.300 -0.219 0.000 1.056 404 R CA -0.073 55.753 56.100 -0.455 0.000 0.901 404 R CB 1.022 30.999 30.300 -0.538 0.000 1.039 404 R HN 1.004 nan 8.270 nan 0.000 0.456 405 G N 1.619 110.320 108.800 -0.165 0.000 2.315 405 G HA2 0.151 4.111 3.960 -0.000 0.000 0.294 405 G HA3 0.151 4.111 3.960 -0.000 0.000 0.294 405 G C -1.859 173.018 174.900 -0.037 0.000 1.300 405 G CA -0.908 44.141 45.100 -0.086 0.000 0.843 405 G HN 0.347 nan 8.290 nan 0.000 0.527 406 K N -0.640 119.751 120.400 -0.015 0.000 2.123 406 K HA 0.832 5.152 4.320 -0.000 0.000 0.259 406 K C 0.300 176.913 176.600 0.022 0.000 0.960 406 K CA 0.580 56.870 56.287 0.005 0.000 0.872 406 K CB 1.571 34.072 32.500 0.001 0.000 1.079 406 K HN 1.865 nan 8.250 nan 0.000 0.440 407 G N 1.878 110.695 108.800 0.029 0.000 2.321 407 G HA2 0.291 4.251 3.960 -0.000 0.000 0.298 407 G HA3 0.291 4.251 3.960 -0.000 0.000 0.298 407 G C -1.830 173.085 174.900 0.025 0.000 1.385 407 G CA -0.798 44.322 45.100 0.033 0.000 0.856 407 G HN 0.372 nan 8.290 nan 0.000 0.584 408 K N -0.112 120.291 120.400 0.005 0.000 2.385 408 K HA 0.557 4.877 4.320 -0.000 0.000 0.248 408 K C 0.350 176.923 176.600 -0.045 0.000 0.955 408 K CA -1.009 55.270 56.287 -0.013 0.000 0.816 408 K CB 2.193 34.681 32.500 -0.020 0.000 1.250 408 K HN 0.546 nan 8.250 nan 0.000 0.434 409 I N 1.470 122.008 120.570 -0.054 0.000 2.906 409 I HA -0.159 4.011 4.170 -0.000 0.000 0.301 409 I C 1.401 177.432 176.117 -0.142 0.000 1.221 409 I CA 1.610 62.853 61.300 -0.096 0.000 1.435 409 I CB -0.181 37.770 38.000 -0.081 0.000 1.345 409 I HN 1.011 nan 8.210 nan 0.000 0.558 410 G N 4.098 112.764 108.800 -0.224 0.000 2.232 410 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 410 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 410 G C 0.028 174.700 174.900 -0.380 0.000 0.996 410 G CA -0.451 44.470 45.100 -0.298 0.000 0.626 410 G HN 0.580 nan 8.290 nan 0.000 0.509 411 D N 0.195 120.436 120.400 -0.265 0.000 2.372 411 D HA 0.489 5.129 4.640 -0.000 0.000 0.243 411 D C -0.061 176.059 176.300 -0.300 0.000 1.121 411 D CA 0.275 54.155 54.000 -0.201 0.000 0.898 411 D CB 0.545 41.310 40.800 -0.058 0.000 1.202 411 D HN 0.149 nan 8.370 nan 0.000 0.428 412 F N 1.429 121.317 119.950 -0.102 0.000 2.415 412 F HA 0.366 4.893 4.527 -0.000 0.000 0.348 412 F C 0.364 176.168 175.800 0.007 0.000 1.119 412 F CA -0.592 57.336 58.000 -0.120 0.000 1.069 412 F CB 0.851 39.744 39.000 -0.179 0.000 1.124 412 F HN -0.038 nan 8.300 nan 0.000 0.472 413 L N 2.254 123.668 121.223 0.319 0.000 2.283 413 L HA 0.530 4.870 4.340 -0.000 0.000 0.259 413 L C -0.957 176.068 176.870 0.258 0.000 1.027 413 L CA -1.196 53.795 54.840 0.252 0.000 0.828 413 L CB 2.134 44.334 42.059 0.235 0.000 1.380 413 L HN 0.338 nan 8.230 nan 0.000 0.425 414 E N 0.896 121.192 120.200 0.161 0.000 2.156 414 E HA 0.549 4.899 4.350 -0.000 0.000 0.279 414 E C -1.220 175.428 176.600 0.080 0.000 0.965 414 E CA -0.311 56.172 56.400 0.140 0.000 0.789 414 E CB 1.743 31.504 29.700 0.101 0.000 1.098 414 E HN 0.359 nan 8.360 nan 0.000 0.397 415 V N 0.922 120.878 119.914 0.071 0.000 3.007 415 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 415 V C -1.002 175.107 176.094 0.025 0.000 1.120 415 V CA -0.900 61.390 62.300 -0.016 0.000 0.980 415 V CB 2.153 33.868 31.823 -0.181 0.000 1.033 415 V HN 0.315 nan 8.190 nan 0.000 0.429 416 V N 4.622 124.547 119.914 0.017 0.000 2.448 416 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 416 V C -0.131 175.999 176.094 0.061 0.000 1.025 416 V CA -0.578 61.755 62.300 0.054 0.000 0.859 416 V CB 1.572 33.430 31.823 0.058 0.000 0.988 416 V HN 0.765 nan 8.190 nan 0.000 0.431 417 I N 4.905 125.528 120.570 0.088 0.000 2.496 417 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 417 I C 1.071 177.277 176.117 0.148 0.000 1.080 417 I CA 0.350 61.723 61.300 0.121 0.000 1.404 417 I CB 0.892 38.977 38.000 0.141 0.000 1.403 417 I HN 0.723 nan 8.210 nan 0.000 0.539 418 K N 4.445 124.948 120.400 0.171 0.000 2.244 418 K HA 0.101 4.421 4.320 -0.000 0.000 0.200 418 K C 0.022 176.721 176.600 0.164 0.000 1.052 418 K CA 0.401 56.780 56.287 0.153 0.000 0.980 418 K CB 0.511 33.101 32.500 0.149 0.000 0.838 418 K HN 0.762 nan 8.250 nan 0.000 0.481 419 E N 0.034 120.369 120.200 0.224 0.000 2.429 419 E HA 0.217 4.567 4.350 -0.000 0.000 0.280 419 E C -1.238 175.550 176.600 0.313 0.000 1.068 419 E CA -1.115 55.403 56.400 0.197 0.000 0.837 419 E CB 1.248 31.004 29.700 0.094 0.000 1.357 419 E HN 0.133 nan 8.360 nan 0.000 0.455 420 H N -0.012 119.165 119.070 0.178 0.000 3.012 420 H HA 0.640 5.195 4.556 -0.001 0.000 0.367 420 H C -1.692 173.714 175.328 0.130 0.000 1.211 420 H CA -0.744 55.422 56.048 0.197 0.000 1.139 420 H CB 2.692 32.549 29.762 0.159 0.000 1.838 420 H HN 0.655 nan 8.280 nan 0.000 0.550 421 D N 1.825 122.337 120.400 0.187 0.000 2.878 421 D HA 0.047 4.687 4.640 -0.000 0.000 0.211 421 D C -0.594 175.740 176.300 0.057 0.000 1.271 421 D CA -0.215 53.808 54.000 0.038 0.000 0.845 421 D CB 1.482 42.284 40.800 0.004 0.000 1.679 421 D HN 0.688 nan 8.370 nan 0.000 0.536 422 E N 2.602 122.728 120.200 -0.123 0.000 2.586 422 E HA -0.265 4.085 4.350 -0.000 0.000 0.259 422 E C -0.205 176.311 176.600 -0.139 0.000 1.107 422 E CA 1.061 57.320 56.400 -0.235 0.000 0.754 422 E CB -1.802 27.890 29.700 -0.013 0.000 1.335 422 E HN 0.667 nan 8.360 nan 0.000 0.411 423 Y N -3.575 116.833 120.300 0.180 0.000 4.907 423 Y HA -0.281 4.269 4.550 -0.001 0.000 0.246 423 Y C 0.667 176.639 175.900 0.121 0.000 0.968 423 Y CA 1.169 59.349 58.100 0.133 0.000 1.961 423 Y CB -1.565 36.945 38.460 0.085 0.000 1.487 423 Y HN 0.185 nan 8.280 nan 0.000 0.575 427 G N 0.264 109.257 108.800 0.321 0.000 2.650 427 G HA2 0.757 4.717 3.960 -0.000 0.000 0.310 427 G HA3 0.757 4.717 3.960 -0.000 0.000 0.310 427 G C -1.347 173.617 174.900 0.107 0.000 1.270 427 G CA -0.819 44.385 45.100 0.173 0.000 0.810 427 G HN 0.363 nan 8.290 nan 0.000 0.493 428 S N -1.068 114.643 115.700 0.018 0.000 2.564 428 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 428 S C -0.172 174.387 174.600 -0.067 0.000 1.124 428 S CA -0.431 57.749 58.200 -0.034 0.000 0.869 428 S CB 1.682 64.875 63.200 -0.013 0.000 1.105 428 S HN 1.440 nan 8.310 nan 0.000 0.472 429 V N 1.048 120.910 119.914 -0.087 0.000 2.686 429 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 429 V C 0.121 176.201 176.094 -0.022 0.000 1.055 429 V CA -0.575 61.686 62.300 -0.066 0.000 1.050 429 V CB -0.134 31.653 31.823 -0.060 0.000 0.984 429 V HN 0.663 nan 8.190 nan 0.000 0.482 430 I N 0.000 120.571 120.570 0.002 0.000 2.984 430 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 430 I CA 0.000 61.309 61.300 0.016 0.000 1.566 430 I CB 0.000 38.019 38.000 0.032 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494