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 1nav_1_A DATA FIRST_RESID 146 DATA SEQUENCE HMEEMIRSLQ QRPEPTPEEW DLIHIATEAH RSTNAXXXXX KQRRKFLPDD DATA SEQUENCE IGQSXXXXXP DGDKVDLEAF SEFTKIITPA ITRVVDFAKK LPMFSELPCE DATA SEQUENCE DQIILLKGCC MEIMSLRAAV RYDPESDTLT LSGEMAVKRE QLKNGGLGVV DATA SEQUENCE SDAIFELGKS LSAFNLDDTE VALLQAVLLM STDRSGLLCV DKIEKSQEAY DATA SEQUENCE LLAFEHYVNH RKHNIPHFWP KLLMKVTDLR MIGACHASRF LHMKVECPTE DATA SEQUENCE LFPPLFLEVF EDQ 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 146 H HA 0.000 nan 4.556 nan 0.000 0.296 146 H C 0.000 175.344 175.328 0.026 0.000 0.993 146 H CA 0.000 56.062 56.048 0.023 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 147 M N 0.872 120.586 119.600 0.190 0.000 2.762 147 M HA -0.191 4.288 4.480 -0.001 0.000 0.190 147 M C 1.257 177.607 176.300 0.082 0.000 0.586 147 M CA 1.551 56.910 55.300 0.099 0.000 0.620 147 M CB -2.350 30.296 32.600 0.077 0.000 2.269 147 M HN 0.778 nan 8.290 nan 0.000 0.563 148 E N 0.039 120.297 120.200 0.097 0.000 2.077 148 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 148 E C 1.342 177.969 176.600 0.045 0.000 0.989 148 E CA 1.406 57.856 56.400 0.083 0.000 0.800 148 E CB -0.119 29.637 29.700 0.093 0.000 0.746 148 E HN 0.553 nan 8.360 nan 0.000 0.452 149 E N 0.996 121.215 120.200 0.032 0.000 2.051 149 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 149 E C 2.208 178.816 176.600 0.013 0.000 0.991 149 E CA 1.380 57.786 56.400 0.010 0.000 0.799 149 E CB -0.322 29.381 29.700 0.004 0.000 0.748 149 E HN 0.467 nan 8.360 nan 0.000 0.449 150 M N 0.140 119.753 119.600 0.022 0.000 2.067 150 M HA -0.117 4.362 4.480 -0.001 0.000 0.260 150 M C 2.582 178.897 176.300 0.026 0.000 1.069 150 M CA 1.304 56.616 55.300 0.021 0.000 1.117 150 M CB -0.510 32.105 32.600 0.024 0.000 1.334 150 M HN 0.042 nan 8.290 nan 0.000 0.407 151 I N -0.292 120.301 120.570 0.039 0.000 2.151 151 I HA -0.361 3.808 4.170 -0.001 0.000 0.243 151 I C 2.731 178.876 176.117 0.047 0.000 1.080 151 I CA 1.493 62.822 61.300 0.047 0.000 1.339 151 I CB -0.554 37.485 38.000 0.066 0.000 1.039 151 I HN 0.337 nan 8.210 nan 0.000 0.409 152 R N 1.106 121.630 120.500 0.041 0.000 2.080 152 R HA -0.216 4.123 4.340 -0.001 0.000 0.236 152 R C 2.550 178.860 176.300 0.016 0.000 1.137 152 R CA 2.389 58.504 56.100 0.026 0.000 0.943 152 R CB -0.278 30.015 30.300 -0.012 0.000 0.846 152 R HN 0.483 nan 8.270 nan 0.000 0.431 153 S N 0.171 115.876 115.700 0.007 0.000 2.447 153 S HA -0.084 4.385 4.470 -0.001 0.000 0.233 153 S C 1.976 176.580 174.600 0.006 0.000 1.006 153 S CA 0.802 59.003 58.200 0.002 0.000 0.957 153 S CB -0.258 62.941 63.200 -0.002 0.000 0.773 153 S HN 0.374 nan 8.310 nan 0.000 0.507 154 L N 0.155 121.386 121.223 0.013 0.000 2.478 154 L HA 0.174 4.513 4.340 -0.001 0.000 0.223 154 L C 1.054 177.933 176.870 0.015 0.000 1.140 154 L CA 0.232 55.080 54.840 0.014 0.000 0.842 154 L CB -0.245 41.825 42.059 0.018 0.000 0.953 154 L HN 0.315 nan 8.230 nan 0.000 0.452 155 Q N 0.650 120.462 119.800 0.020 0.000 2.332 155 Q HA 0.080 4.420 4.340 -0.001 0.000 0.263 155 Q C -0.366 175.639 176.000 0.007 0.000 0.979 155 Q CA 0.196 56.013 55.803 0.022 0.000 0.885 155 Q CB 0.693 29.454 28.738 0.038 0.000 1.218 155 Q HN 0.008 nan 8.270 nan 0.000 0.405 156 Q N 2.709 122.510 119.800 0.001 0.000 2.286 156 Q HA 0.204 4.544 4.340 -0.001 0.000 0.257 156 Q C -0.498 175.485 176.000 -0.028 0.000 0.941 156 Q CA 0.037 55.830 55.803 -0.016 0.000 0.912 156 Q CB 0.930 29.655 28.738 -0.021 0.000 1.192 156 Q HN 0.398 nan 8.270 nan 0.000 0.410 157 R N 2.865 123.341 120.500 -0.039 0.000 3.301 157 R HA 0.334 4.673 4.340 -0.001 0.000 0.286 157 R C -2.363 173.884 176.300 -0.088 0.000 1.386 157 R CA -2.036 54.033 56.100 -0.051 0.000 1.607 157 R CB -0.338 29.941 30.300 -0.036 0.000 1.305 157 R HN 0.351 nan 8.270 nan 0.000 0.637 158 P HA -0.056 nan 4.420 nan 0.000 0.262 158 P C 0.273 177.384 177.300 -0.315 0.000 1.182 158 P CA 0.502 63.423 63.100 -0.298 0.000 0.761 158 P CB 0.775 32.156 31.700 -0.533 0.000 0.795 159 E N 4.203 124.293 120.200 -0.183 0.000 2.351 159 E HA 0.247 4.597 4.350 -0.001 0.000 0.255 159 E C -2.179 174.319 176.600 -0.170 0.000 1.188 159 E CA -1.757 54.603 56.400 -0.067 0.000 0.940 159 E CB -0.440 29.320 29.700 0.100 0.000 1.094 159 E HN 0.282 nan 8.360 nan 0.000 0.474 160 P HA 0.038 nan 4.420 nan 0.000 0.276 160 P C -0.479 176.682 177.300 -0.232 0.000 1.235 160 P CA 0.020 62.834 63.100 -0.477 0.000 0.772 160 P CB 0.446 31.235 31.700 -1.519 0.000 0.871 161 T N 0.901 115.404 114.554 -0.086 0.000 2.897 161 T HA 0.303 4.653 4.350 -0.001 0.000 0.294 161 T C -2.330 172.451 174.700 0.135 0.000 1.004 161 T CA -2.334 59.799 62.100 0.055 0.000 1.106 161 T CB 0.228 69.115 68.868 0.033 0.000 0.949 161 T HN 0.112 nan 8.240 nan 0.000 0.520 162 P HA 0.216 nan 4.420 nan 0.000 0.238 162 P C 0.168 177.549 177.300 0.136 0.000 1.679 162 P CA 0.381 63.638 63.100 0.261 0.000 1.080 162 P CB -0.104 31.716 31.700 0.199 0.000 1.961 163 E N -0.097 120.153 120.200 0.084 0.000 3.297 163 E HA -0.025 4.324 4.350 -0.001 0.000 0.232 163 E C 1.104 177.697 176.600 -0.012 0.000 1.143 163 E CA 0.105 56.522 56.400 0.028 0.000 1.741 163 E CB 0.234 29.937 29.700 0.005 0.000 1.925 163 E HN 0.255 nan 8.360 nan 0.000 0.924 164 E N 0.306 120.475 120.200 -0.051 0.000 2.106 164 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 164 E C 1.544 178.033 176.600 -0.185 0.000 0.984 164 E CA 0.959 57.271 56.400 -0.146 0.000 0.806 164 E CB -0.046 29.544 29.700 -0.184 0.000 0.750 164 E HN 0.320 nan 8.360 nan 0.000 0.458 165 W N 1.641 122.888 121.300 -0.087 0.000 2.425 165 W HA -0.112 4.548 4.660 -0.000 0.000 0.277 165 W C 1.823 178.156 176.519 -0.309 0.000 1.231 165 W CA 0.310 57.511 57.345 -0.239 0.000 1.248 165 W CB 0.224 29.610 29.460 -0.123 0.000 1.117 165 W HN 0.039 nan 8.180 nan 0.000 0.568 166 D N 0.007 120.487 120.400 0.134 0.000 2.103 166 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 166 D C 2.289 178.636 176.300 0.078 0.000 0.978 166 D CA 1.177 55.266 54.000 0.149 0.000 0.829 166 D CB -0.668 40.201 40.800 0.114 0.000 0.981 166 D HN 0.151 nan 8.370 nan 0.000 0.464 167 L N 0.850 122.070 121.223 -0.005 0.000 1.989 167 L HA -0.164 4.176 4.340 -0.001 0.000 0.211 167 L C 2.603 179.500 176.870 0.044 0.000 1.071 167 L CA 0.942 55.770 54.840 -0.019 0.000 0.749 167 L CB -0.468 41.484 42.059 -0.178 0.000 0.890 167 L HN 0.011 nan 8.230 nan 0.000 0.431 168 I N -1.048 119.487 120.570 -0.059 0.000 2.530 168 I HA -0.322 3.848 4.170 -0.001 0.000 0.257 168 I C 2.202 178.311 176.117 -0.014 0.000 1.179 168 I CA 1.384 62.619 61.300 -0.108 0.000 1.440 168 I CB -0.418 37.423 38.000 -0.264 0.000 1.087 168 I HN 0.361 nan 8.210 nan 0.000 0.440 169 H N -0.120 119.040 119.070 0.149 0.000 2.370 169 H HA 0.077 4.633 4.556 -0.000 0.000 0.304 169 H C 2.367 177.756 175.328 0.101 0.000 1.055 169 H CA 0.660 56.789 56.048 0.134 0.000 1.373 169 H CB 0.310 30.157 29.762 0.141 0.000 1.423 169 H HN 0.141 nan 8.280 nan 0.000 0.533 170 I N 0.945 121.644 120.570 0.216 0.000 2.099 170 I HA -0.293 3.876 4.170 -0.001 0.000 0.239 170 I C 2.776 178.975 176.117 0.136 0.000 1.066 170 I CA 1.087 62.473 61.300 0.144 0.000 1.324 170 I CB -0.383 37.685 38.000 0.113 0.000 1.037 170 I HN 0.291 nan 8.210 nan 0.000 0.401 171 A N 0.416 123.329 122.820 0.155 0.000 1.892 171 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 171 A C 2.384 180.092 177.584 0.206 0.000 1.188 171 A CA 2.770 54.906 52.037 0.166 0.000 0.631 171 A CB -1.309 17.798 19.000 0.177 0.000 0.822 171 A HN 0.438 nan 8.150 nan 0.000 0.447 172 T N -0.267 114.380 114.554 0.154 0.000 2.759 172 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 172 T C 1.793 176.604 174.700 0.185 0.000 1.042 172 T CA 1.569 63.764 62.100 0.159 0.000 1.140 172 T CB -0.189 68.761 68.868 0.136 0.000 0.864 172 T HN 0.473 nan 8.240 nan 0.000 0.455 173 E N 0.891 121.187 120.200 0.159 0.000 2.122 173 E HA 0.156 4.506 4.350 -0.001 0.000 0.190 173 E C 2.542 179.215 176.600 0.123 0.000 0.977 173 E CA 0.775 57.245 56.400 0.116 0.000 0.820 173 E CB -0.491 29.263 29.700 0.089 0.000 0.770 173 E HN 0.479 nan 8.360 nan 0.000 0.462 174 A N 1.000 123.912 122.820 0.154 0.000 1.940 174 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 174 A C 2.081 179.880 177.584 0.359 0.000 1.176 174 A CA 2.095 54.226 52.037 0.156 0.000 0.631 174 A CB -0.709 18.283 19.000 -0.013 0.000 0.814 174 A HN 0.314 nan 8.150 nan 0.000 0.446 175 H N -0.448 118.815 119.070 0.322 0.000 2.307 175 H HA 0.027 4.582 4.556 -0.001 0.000 0.303 175 H C 2.210 177.571 175.328 0.055 0.000 1.073 175 H CA 1.930 58.072 56.048 0.156 0.000 1.338 175 H CB -0.220 29.532 29.762 -0.017 0.000 1.389 175 H HN 0.404 nan 8.280 nan 0.000 0.503 176 R N -0.090 120.321 120.500 -0.148 0.000 2.091 176 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 176 R C 2.480 178.702 176.300 -0.130 0.000 1.136 176 R CA 1.679 57.658 56.100 -0.202 0.000 0.959 176 R CB -0.239 30.032 30.300 -0.048 0.000 0.856 176 R HN 0.519 nan 8.270 nan 0.000 0.437 177 S N -0.697 114.979 115.700 -0.041 0.000 2.561 177 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 177 S C 1.395 175.982 174.600 -0.020 0.000 0.977 177 S CA 1.047 59.235 58.200 -0.020 0.000 0.926 177 S CB 0.105 63.312 63.200 0.011 0.000 0.769 177 S HN 0.401 nan 8.310 nan 0.000 0.533 178 T N -0.889 113.646 114.554 -0.031 0.000 3.252 178 T HA 0.336 4.685 4.350 -0.001 0.000 0.286 178 T C 0.152 174.811 174.700 -0.068 0.000 1.013 178 T CA -0.216 61.879 62.100 -0.009 0.000 0.914 178 T CB -1.203 67.718 68.868 0.089 0.000 1.131 178 T HN 0.718 nan 8.240 nan 0.000 0.529 179 N N 0.559 119.171 118.700 -0.147 0.000 2.390 179 N HA 0.503 5.242 4.740 -0.001 0.000 0.259 179 N C 0.433 175.869 175.510 -0.123 0.000 1.395 179 N CA -0.312 52.645 53.050 -0.155 0.000 0.852 179 N CB 0.700 39.029 38.487 -0.264 0.000 1.371 179 N HN 0.495 nan 8.380 nan 0.000 0.491 187 Q N 0.776 120.578 119.800 0.003 0.000 1.891 187 Q HA -0.080 4.259 4.340 -0.001 0.000 0.214 187 Q C 1.836 177.852 176.000 0.028 0.000 0.995 187 Q CA 2.510 58.323 55.803 0.017 0.000 0.866 187 Q CB -1.221 27.524 28.738 0.011 0.000 0.931 187 Q HN 0.472 nan 8.270 nan 0.000 0.422 188 R N 1.777 122.289 120.500 0.019 0.000 3.782 188 R HA 0.405 4.744 4.340 -0.001 0.000 0.291 188 R C 0.521 176.833 176.300 0.021 0.000 1.539 188 R CA 0.172 56.289 56.100 0.028 0.000 1.345 188 R CB -1.118 29.193 30.300 0.019 0.000 1.408 188 R HN 0.777 nan 8.270 nan 0.000 0.654 189 R N -0.081 120.427 120.500 0.013 0.000 2.216 189 R HA 0.512 4.851 4.340 -0.001 0.000 0.332 189 R C -0.052 176.247 176.300 -0.002 0.000 1.056 189 R CA -0.069 56.010 56.100 -0.035 0.000 0.901 189 R CB 0.601 30.834 30.300 -0.112 0.000 1.039 189 R HN 0.228 nan 8.270 nan 0.000 0.456 190 K N 4.136 124.542 120.400 0.010 0.000 2.249 190 K HA 0.241 4.560 4.320 -0.001 0.000 0.280 190 K C -0.818 175.818 176.600 0.061 0.000 1.033 190 K CA -0.406 55.937 56.287 0.092 0.000 0.946 190 K CB 0.233 32.770 32.500 0.061 0.000 1.005 190 K HN 0.449 nan 8.250 nan 0.000 0.469 191 F N 0.552 120.509 119.950 0.012 0.000 2.380 191 F HA 0.402 4.928 4.527 -0.001 0.000 0.325 191 F C 0.701 176.509 175.800 0.015 0.000 1.136 191 F CA -0.817 57.197 58.000 0.022 0.000 1.171 191 F CB 1.236 40.249 39.000 0.022 0.000 1.230 191 F HN 0.460 nan 8.300 nan 0.000 0.554 192 L N 4.724 126.060 121.223 0.189 0.000 2.276 192 L HA 0.463 4.803 4.340 -0.001 0.000 0.286 192 L C -2.341 174.594 176.870 0.108 0.000 1.061 192 L CA -1.983 52.915 54.840 0.096 0.000 0.807 192 L CB 0.359 42.454 42.059 0.061 0.000 1.177 192 L HN 0.300 nan 8.230 nan 0.000 0.429 193 P HA -0.062 nan 4.420 nan 0.000 0.259 193 P C -0.180 177.146 177.300 0.042 0.000 1.163 193 P CA 0.345 63.470 63.100 0.042 0.000 0.760 193 P CB 0.378 32.085 31.700 0.012 0.000 0.762 194 D N 2.413 122.838 120.400 0.041 0.000 2.354 194 D HA -0.166 4.473 4.640 -0.001 0.000 0.216 194 D C 0.847 177.162 176.300 0.025 0.000 0.970 194 D CA 1.329 55.351 54.000 0.037 0.000 0.905 194 D CB -0.215 40.599 40.800 0.023 0.000 0.903 194 D HN 0.607 nan 8.370 nan 0.000 0.508 195 D N -0.104 120.306 120.400 0.016 0.000 2.349 195 D HA -0.009 4.630 4.640 -0.001 0.000 0.215 195 D C 0.699 177.004 176.300 0.008 0.000 1.016 195 D CA -0.006 54.000 54.000 0.010 0.000 0.870 195 D CB -0.064 40.739 40.800 0.004 0.000 0.917 195 D HN 0.157 nan 8.370 nan 0.000 0.524 196 I N 1.026 121.600 120.570 0.007 0.000 2.301 196 I HA 0.359 4.528 4.170 -0.001 0.000 0.292 196 I C 1.006 177.135 176.117 0.020 0.000 1.046 196 I CA -0.346 60.950 61.300 -0.007 0.000 1.282 196 I CB 0.885 38.857 38.000 -0.047 0.000 1.409 196 I HN 0.249 nan 8.210 nan 0.000 0.484 197 G N 3.801 112.621 108.800 0.032 0.000 2.256 197 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.272 197 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.272 197 G C 0.132 175.068 174.900 0.060 0.000 1.076 197 G CA 0.238 45.378 45.100 0.067 0.000 0.882 197 G HN 0.880 nan 8.290 nan 0.000 0.497 198 Q N -0.806 119.018 119.800 0.040 0.000 2.323 198 Q HA 0.859 5.199 4.340 -0.001 0.000 0.257 198 Q C 0.973 176.989 176.000 0.027 0.000 1.022 198 Q CA 1.275 57.097 55.803 0.031 0.000 0.919 198 Q CB 0.184 28.935 28.738 0.022 0.000 1.220 198 Q HN 2.288 nan 8.270 nan 0.000 0.427 206 D N -0.448 119.960 120.400 0.013 0.000 2.542 206 D HA 0.387 5.026 4.640 -0.001 0.000 0.252 206 D C 0.790 177.103 176.300 0.022 0.000 1.222 206 D CA 0.009 54.020 54.000 0.020 0.000 0.895 206 D CB 1.893 42.708 40.800 0.026 0.000 1.207 206 D HN 0.531 nan 8.370 nan 0.000 0.558 207 G N 2.610 111.418 108.800 0.015 0.000 2.448 207 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 207 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 207 G C 0.807 175.715 174.900 0.013 0.000 1.127 207 G CA 0.393 45.498 45.100 0.008 0.000 0.766 207 G HN 0.450 nan 8.290 nan 0.000 0.552 208 D N 0.056 120.475 120.400 0.031 0.000 2.943 208 D HA 0.444 5.083 4.640 -0.001 0.000 0.347 208 D C 0.540 176.952 176.300 0.187 0.000 1.305 208 D CA -0.187 53.849 54.000 0.061 0.000 0.870 208 D CB -0.095 40.663 40.800 -0.069 0.000 1.081 208 D HN 0.331 nan 8.370 nan 0.000 0.492 209 K N -0.056 120.408 120.400 0.107 0.000 2.118 209 K HA 0.626 4.945 4.320 -0.001 0.000 0.267 209 K C -0.156 176.489 176.600 0.075 0.000 0.991 209 K CA -0.504 55.830 56.287 0.077 0.000 0.916 209 K CB 1.270 33.793 32.500 0.037 0.000 1.041 209 K HN 0.104 nan 8.250 nan 0.000 0.455 210 V N 3.080 123.005 119.914 0.019 0.000 2.370 210 V HA 0.156 4.275 4.120 -0.001 0.000 0.279 210 V C 0.006 176.110 176.094 0.015 0.000 1.029 210 V CA -0.908 61.399 62.300 0.013 0.000 0.870 210 V CB 1.542 33.303 31.823 -0.104 0.000 0.984 210 V HN 1.000 nan 8.190 nan 0.000 0.451 211 D N 4.699 125.142 120.400 0.072 0.000 2.342 211 D HA 0.081 4.720 4.640 -0.001 0.000 0.260 211 D C 1.160 177.521 176.300 0.102 0.000 1.278 211 D CA 0.068 54.114 54.000 0.075 0.000 0.910 211 D CB 1.028 41.883 40.800 0.093 0.000 1.079 211 D HN 0.482 nan 8.370 nan 0.000 0.496 212 L N 3.173 124.434 121.223 0.063 0.000 2.079 212 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 212 L C 2.350 179.299 176.870 0.132 0.000 1.081 212 L CA 1.142 56.043 54.840 0.102 0.000 0.752 212 L CB -0.357 41.734 42.059 0.052 0.000 0.896 212 L HN 0.533 nan 8.230 nan 0.000 0.433 213 E N 0.626 120.864 120.200 0.063 0.000 2.031 213 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 213 E C 2.254 178.831 176.600 -0.040 0.000 0.994 213 E CA 1.402 57.809 56.400 0.012 0.000 0.800 213 E CB -0.044 29.653 29.700 -0.005 0.000 0.752 213 E HN 0.405 nan 8.360 nan 0.000 0.447 214 A N 0.680 123.484 122.820 -0.025 0.000 1.883 214 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 214 A C 2.112 179.604 177.584 -0.153 0.000 1.186 214 A CA 1.570 53.513 52.037 -0.156 0.000 0.624 214 A CB -1.141 17.901 19.000 0.070 0.000 0.822 214 A HN 0.559 nan 8.150 nan 0.000 0.444 215 F N 1.007 120.961 119.950 0.008 0.000 2.120 215 F HA -0.217 4.310 4.527 -0.001 0.000 0.300 215 F C 2.716 178.485 175.800 -0.053 0.000 1.095 215 F CA 1.958 60.001 58.000 0.072 0.000 1.249 215 F CB -0.493 38.519 39.000 0.020 0.000 0.995 215 F HN 0.238 nan 8.300 nan 0.000 0.480 216 S N -0.209 115.459 115.700 -0.054 0.000 2.368 216 S HA -0.186 4.283 4.470 -0.001 0.000 0.225 216 S C 2.039 176.473 174.600 -0.276 0.000 1.030 216 S CA 1.419 59.517 58.200 -0.170 0.000 0.999 216 S CB -0.453 62.723 63.200 -0.039 0.000 0.844 216 S HN 0.466 nan 8.310 nan 0.000 0.459 217 E N 0.472 120.472 120.200 -0.333 0.000 2.118 217 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 217 E C 1.708 178.063 176.600 -0.408 0.000 0.992 217 E CA 1.162 57.320 56.400 -0.403 0.000 0.804 217 E CB -0.463 28.913 29.700 -0.540 0.000 0.741 217 E HN 0.732 nan 8.360 nan 0.000 0.458 218 F N 0.707 120.517 119.950 -0.234 0.000 2.234 218 F HA -0.106 4.420 4.527 -0.001 0.000 0.296 218 F C 2.714 178.261 175.800 -0.421 0.000 1.089 218 F CA 1.184 59.017 58.000 -0.279 0.000 1.343 218 F CB -0.361 38.487 39.000 -0.253 0.000 1.040 218 F HN 0.040 nan 8.300 nan 0.000 0.498 219 T N -2.018 112.266 114.554 -0.452 0.000 2.995 219 T HA -0.088 4.262 4.350 -0.001 0.000 0.269 219 T C 1.696 176.197 174.700 -0.332 0.000 1.091 219 T CA 0.736 62.480 62.100 -0.592 0.000 1.128 219 T CB -0.306 68.074 68.868 -0.813 0.000 0.891 219 T HN 0.187 nan 8.240 nan 0.000 0.492 220 K N 0.918 121.174 120.400 -0.239 0.000 2.283 220 K HA 0.142 4.462 4.320 -0.001 0.000 0.202 220 K C 1.887 178.420 176.600 -0.111 0.000 1.048 220 K CA 1.246 57.445 56.287 -0.146 0.000 0.948 220 K CB -0.191 32.234 32.500 -0.124 0.000 0.742 220 K HN 0.709 nan 8.250 nan 0.000 0.458 221 I N -2.818 117.683 120.570 -0.114 0.000 4.082 221 I HA 0.155 4.324 4.170 -0.001 0.000 0.337 221 I C 1.437 177.506 176.117 -0.080 0.000 1.352 221 I CA -0.054 61.202 61.300 -0.073 0.000 1.097 221 I CB 0.218 38.193 38.000 -0.042 0.000 1.048 221 I HN -0.124 nan 8.210 nan 0.000 0.393 222 I N 1.589 122.075 120.570 -0.141 0.000 2.500 222 I HA -0.139 4.030 4.170 -0.001 0.000 0.252 222 I C 2.169 178.252 176.117 -0.056 0.000 1.142 222 I CA 1.423 62.638 61.300 -0.141 0.000 1.451 222 I CB 0.108 37.900 38.000 -0.346 0.000 1.093 222 I HN 0.196 nan 8.210 nan 0.000 0.430 223 T N 1.652 116.178 114.554 -0.047 0.000 2.708 223 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 223 T C -0.531 174.174 174.700 0.008 0.000 1.037 223 T CA 1.625 63.733 62.100 0.012 0.000 1.146 223 T CB -1.372 67.507 68.868 0.019 0.000 0.865 223 T HN 0.293 nan 8.240 nan 0.000 0.435 224 P HA 0.068 nan 4.420 nan 0.000 0.216 224 P C 1.635 178.931 177.300 -0.007 0.000 1.153 224 P CA 1.155 64.251 63.100 -0.007 0.000 0.844 224 P CB -0.236 31.455 31.700 -0.016 0.000 0.787 225 A N -0.529 122.283 122.820 -0.013 0.000 1.908 225 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 225 A C 2.185 179.769 177.584 0.000 0.000 1.181 225 A CA 1.662 53.691 52.037 -0.014 0.000 0.627 225 A CB -1.708 17.278 19.000 -0.023 0.000 0.818 225 A HN 0.127 nan 8.150 nan 0.000 0.445 226 I N -0.887 119.694 120.570 0.020 0.000 2.353 226 I HA -0.178 3.991 4.170 -0.001 0.000 0.248 226 I C 2.490 178.611 176.117 0.008 0.000 1.119 226 I CA 1.570 62.883 61.300 0.022 0.000 1.417 226 I CB -0.510 37.518 38.000 0.047 0.000 1.078 226 I HN 0.227 nan 8.210 nan 0.000 0.421 227 T N 0.617 115.178 114.554 0.012 0.000 2.788 227 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 227 T C 1.992 176.701 174.700 0.014 0.000 1.044 227 T CA 1.150 63.258 62.100 0.013 0.000 1.139 227 T CB -0.179 68.697 68.868 0.014 0.000 0.867 227 T HN 0.309 nan 8.240 nan 0.000 0.454 228 R N 0.412 120.918 120.500 0.010 0.000 2.092 228 R HA -0.014 4.325 4.340 -0.001 0.000 0.231 228 R C 2.433 178.760 176.300 0.045 0.000 1.119 228 R CA 0.906 57.017 56.100 0.018 0.000 0.970 228 R CB -0.623 29.676 30.300 -0.002 0.000 0.864 228 R HN 0.279 nan 8.270 nan 0.000 0.440 229 V N 0.583 120.511 119.914 0.023 0.000 2.358 229 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 229 V C 2.384 178.500 176.094 0.037 0.000 1.047 229 V CA 1.405 63.727 62.300 0.036 0.000 1.035 229 V CB -0.259 31.554 31.823 -0.016 0.000 0.658 229 V HN 0.086 nan 8.190 nan 0.000 0.452 230 V N 0.294 120.206 119.914 -0.003 0.000 2.343 230 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 230 V C 2.287 178.369 176.094 -0.019 0.000 1.051 230 V CA 2.177 64.461 62.300 -0.026 0.000 1.036 230 V CB -0.725 31.103 31.823 0.010 0.000 0.654 230 V HN 0.548 nan 8.190 nan 0.000 0.451 231 D N -0.453 119.959 120.400 0.020 0.000 2.144 231 D HA -0.176 4.463 4.640 -0.001 0.000 0.199 231 D C 1.868 178.178 176.300 0.017 0.000 0.984 231 D CA 1.272 55.287 54.000 0.025 0.000 0.834 231 D CB -0.296 40.526 40.800 0.037 0.000 0.955 231 D HN 0.496 nan 8.370 nan 0.000 0.465 232 F N 1.758 121.655 119.950 -0.088 0.000 2.102 232 F HA -0.103 4.423 4.527 -0.001 0.000 0.298 232 F C 2.172 177.871 175.800 -0.169 0.000 1.105 232 F CA 1.552 59.493 58.000 -0.099 0.000 1.239 232 F CB -0.377 38.566 39.000 -0.094 0.000 0.991 232 F HN -0.062 nan 8.300 nan 0.000 0.474 233 A N 0.595 123.103 122.820 -0.520 0.000 1.902 233 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 233 A C 2.217 179.510 177.584 -0.485 0.000 1.181 233 A CA 1.861 53.331 52.037 -0.945 0.000 0.623 233 A CB -0.772 17.314 19.000 -1.524 0.000 0.818 233 A HN 0.494 nan 8.150 nan 0.000 0.443 234 K N -0.155 120.166 120.400 -0.132 0.000 2.281 234 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 234 K C 1.292 177.909 176.600 0.029 0.000 1.046 234 K CA 1.402 57.763 56.287 0.123 0.000 0.938 234 K CB -0.106 32.448 32.500 0.090 0.000 0.737 234 K HN 0.413 nan 8.250 nan 0.000 0.458 235 K N 0.618 120.955 120.400 -0.106 0.000 2.458 235 K HA 0.137 4.456 4.320 -0.001 0.000 0.194 235 K C -0.226 176.307 176.600 -0.112 0.000 1.024 235 K CA 0.115 56.347 56.287 -0.093 0.000 1.108 235 K CB 0.264 32.709 32.500 -0.091 0.000 0.846 235 K HN 0.056 nan 8.250 nan 0.000 0.518 236 L N 1.263 122.411 121.223 -0.125 0.000 2.298 236 L HA 0.232 4.571 4.340 -0.001 0.000 0.284 236 L C -1.927 174.988 176.870 0.075 0.000 1.013 236 L CA -2.226 52.583 54.840 -0.051 0.000 0.824 236 L CB 1.370 43.336 42.059 -0.155 0.000 1.221 236 L HN -0.206 nan 8.230 nan 0.000 0.418 237 P HA -0.230 nan 4.420 nan 0.000 0.214 237 P C 1.626 178.966 177.300 0.067 0.000 1.172 237 P CA 1.820 64.954 63.100 0.057 0.000 0.925 237 P CB 0.156 31.880 31.700 0.040 0.000 0.793 238 M N -3.524 116.133 119.600 0.094 0.000 2.435 238 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 238 M C 1.833 178.196 176.300 0.106 0.000 1.065 238 M CA 1.411 56.765 55.300 0.090 0.000 1.076 238 M CB -0.565 32.106 32.600 0.119 0.000 1.403 238 M HN -0.042 nan 8.290 nan 0.000 0.454 239 F N 0.368 120.316 119.950 -0.004 0.000 2.243 239 F HA 0.117 4.643 4.527 -0.002 0.000 0.287 239 F C 2.673 178.454 175.800 -0.032 0.000 1.067 239 F CA 1.382 59.366 58.000 -0.028 0.000 1.304 239 F CB -0.752 38.205 39.000 -0.073 0.000 1.087 239 F HN 0.126 nan 8.300 nan 0.000 0.513 240 S N 0.565 116.269 115.700 0.006 0.000 2.392 240 S HA -0.292 4.177 4.470 -0.001 0.000 0.232 240 S C 1.740 176.242 174.600 -0.163 0.000 1.041 240 S CA 2.070 60.225 58.200 -0.075 0.000 1.026 240 S CB -1.005 62.214 63.200 0.031 0.000 0.845 240 S HN 0.662 nan 8.310 nan 0.000 0.465 241 E N 0.108 120.235 120.200 -0.123 0.000 2.482 241 E HA 0.194 4.544 4.350 -0.001 0.000 0.196 241 E C -0.074 176.439 176.600 -0.146 0.000 1.047 241 E CA -0.267 56.070 56.400 -0.105 0.000 0.869 241 E CB -0.156 29.509 29.700 -0.058 0.000 0.836 241 E HN 0.573 nan 8.360 nan 0.000 0.520 242 L N 1.730 122.805 121.223 -0.247 0.000 2.453 242 L HA 0.201 4.540 4.340 -0.001 0.000 0.261 242 L C -2.087 174.650 176.870 -0.222 0.000 1.179 242 L CA -2.117 52.579 54.840 -0.240 0.000 0.813 242 L CB 0.093 41.955 42.059 -0.329 0.000 1.110 242 L HN -0.234 nan 8.230 nan 0.000 0.466 243 P HA -0.029 nan 4.420 nan 0.000 0.269 243 P C 0.285 177.507 177.300 -0.131 0.000 1.209 243 P CA -0.241 62.792 63.100 -0.113 0.000 0.776 243 P CB 0.611 32.266 31.700 -0.076 0.000 0.876 244 C N 2.624 121.866 119.300 -0.098 0.000 2.398 244 C HA -0.189 4.270 4.460 -0.001 0.000 0.276 244 C C 2.256 177.209 174.990 -0.061 0.000 1.222 244 C CA 1.426 60.395 59.018 -0.082 0.000 1.746 244 C CB -1.562 26.149 27.740 -0.048 0.000 2.039 244 C HN 0.667 nan 8.230 nan 0.000 0.470 245 E N 0.095 120.267 120.200 -0.047 0.000 2.085 245 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 245 E C 1.671 178.254 176.600 -0.027 0.000 0.994 245 E CA 1.742 58.124 56.400 -0.030 0.000 0.801 245 E CB -0.265 29.420 29.700 -0.025 0.000 0.743 245 E HN 0.672 nan 8.360 nan 0.000 0.453 246 D N 0.682 121.054 120.400 -0.048 0.000 2.097 246 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 246 D C 2.015 178.306 176.300 -0.016 0.000 0.984 246 D CA 0.994 54.971 54.000 -0.038 0.000 0.826 246 D CB -0.241 40.519 40.800 -0.067 0.000 0.973 246 D HN 0.194 nan 8.370 nan 0.000 0.460 247 Q N -0.025 119.722 119.800 -0.088 0.000 2.112 247 Q HA -0.151 4.188 4.340 -0.001 0.000 0.206 247 Q C 2.159 178.255 176.000 0.160 0.000 0.987 247 Q CA 0.804 56.618 55.803 0.018 0.000 0.858 247 Q CB 0.012 28.644 28.738 -0.176 0.000 0.905 247 Q HN 0.300 nan 8.270 nan 0.000 0.420 248 I N 0.734 121.339 120.570 0.058 0.000 2.099 248 I HA -0.275 3.894 4.170 -0.001 0.000 0.239 248 I C 2.343 178.478 176.117 0.029 0.000 1.066 248 I CA 1.527 62.849 61.300 0.037 0.000 1.324 248 I CB -1.127 36.875 38.000 0.005 0.000 1.037 248 I HN 0.263 nan 8.210 nan 0.000 0.401 249 I N 0.431 121.016 120.570 0.025 0.000 2.208 249 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 249 I C 2.642 178.782 176.117 0.038 0.000 1.097 249 I CA 1.316 62.628 61.300 0.021 0.000 1.363 249 I CB -0.344 37.667 38.000 0.018 0.000 1.051 249 I HN 0.191 nan 8.210 nan 0.000 0.413 250 L N -0.433 120.839 121.223 0.082 0.000 2.017 250 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 250 L C 2.588 179.492 176.870 0.058 0.000 1.073 250 L CA 1.070 55.971 54.840 0.102 0.000 0.745 250 L CB -0.559 41.633 42.059 0.222 0.000 0.894 250 L HN 0.249 nan 8.230 nan 0.000 0.432 251 L N 0.141 121.405 121.223 0.068 0.000 2.046 251 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 251 L C 2.524 179.358 176.870 -0.059 0.000 1.077 251 L CA 1.784 56.619 54.840 -0.007 0.000 0.747 251 L CB -0.703 41.364 42.059 0.012 0.000 0.896 251 L HN 0.156 nan 8.230 nan 0.000 0.432 252 K N -1.276 119.087 120.400 -0.062 0.000 2.211 252 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 252 K C 1.880 178.456 176.600 -0.041 0.000 1.050 252 K CA 1.065 57.287 56.287 -0.108 0.000 0.945 252 K CB -0.454 31.992 32.500 -0.090 0.000 0.732 252 K HN 0.447 nan 8.250 nan 0.000 0.451 253 G N 0.565 109.360 108.800 -0.008 0.000 2.712 253 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.212 253 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.212 253 G C 1.355 176.263 174.900 0.013 0.000 1.142 253 G CA 0.841 45.950 45.100 0.014 0.000 0.789 253 G HN 0.507 nan 8.290 nan 0.000 0.535 254 C N -3.293 116.005 119.300 -0.004 0.000 3.911 254 C HA 0.352 4.811 4.460 -0.001 0.000 0.318 254 C C 2.222 177.199 174.990 -0.022 0.000 1.643 254 C CA -0.244 58.765 59.018 -0.015 0.000 1.845 254 C CB -0.839 26.881 27.740 -0.032 0.000 2.981 254 C HN 0.254 nan 8.230 nan 0.000 0.656 255 C N 1.503 120.793 119.300 -0.017 0.000 2.413 255 C HA -0.106 4.353 4.460 -0.001 0.000 0.276 255 C C 2.744 177.764 174.990 0.050 0.000 1.236 255 C CA 2.331 61.341 59.018 -0.013 0.000 1.735 255 C CB -1.026 26.656 27.740 -0.097 0.000 2.031 255 C HN 0.713 nan 8.230 nan 0.000 0.474 256 M N 1.014 120.693 119.600 0.132 0.000 2.117 256 M HA -0.068 4.412 4.480 -0.001 0.000 0.262 256 M C 1.746 178.005 176.300 -0.068 0.000 1.065 256 M CA 1.887 57.187 55.300 0.000 0.000 1.114 256 M CB -0.788 31.733 32.600 -0.131 0.000 1.361 256 M HN 0.368 nan 8.290 nan 0.000 0.408 257 E N 0.057 120.230 120.200 -0.045 0.000 2.038 257 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 257 E C 1.989 178.525 176.600 -0.107 0.000 1.000 257 E CA 2.079 58.433 56.400 -0.075 0.000 0.803 257 E CB -0.434 29.228 29.700 -0.064 0.000 0.750 257 E HN 0.574 nan 8.360 nan 0.000 0.448 258 I N 0.031 120.535 120.570 -0.110 0.000 2.286 258 I HA -0.282 3.888 4.170 -0.001 0.000 0.248 258 I C 2.322 178.355 176.117 -0.140 0.000 1.115 258 I CA 1.027 62.233 61.300 -0.157 0.000 1.392 258 I CB -0.200 37.695 38.000 -0.175 0.000 1.065 258 I HN 0.180 nan 8.210 nan 0.000 0.418 259 M N -0.227 119.312 119.600 -0.101 0.000 2.175 259 M HA -0.173 4.307 4.480 -0.001 0.000 0.264 259 M C 2.446 178.677 176.300 -0.115 0.000 1.063 259 M CA 1.591 56.836 55.300 -0.092 0.000 1.119 259 M CB -0.162 32.402 32.600 -0.059 0.000 1.377 259 M HN 0.117 nan 8.290 nan 0.000 0.415 260 S N 0.582 116.206 115.700 -0.127 0.000 2.387 260 S HA -0.086 4.383 4.470 -0.001 0.000 0.226 260 S C 1.653 176.166 174.600 -0.145 0.000 1.026 260 S CA 0.835 58.951 58.200 -0.140 0.000 0.972 260 S CB -0.270 62.849 63.200 -0.134 0.000 0.814 260 S HN 0.337 nan 8.310 nan 0.000 0.477 261 L N 2.363 123.499 121.223 -0.145 0.000 2.017 261 L HA -0.019 4.320 4.340 -0.001 0.000 0.208 261 L C 2.159 178.949 176.870 -0.134 0.000 1.073 261 L CA 1.743 56.491 54.840 -0.153 0.000 0.745 261 L CB -0.488 41.464 42.059 -0.178 0.000 0.894 261 L HN 0.105 nan 8.230 nan 0.000 0.432 262 R N -0.473 119.953 120.500 -0.124 0.000 2.127 262 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 262 R C 2.184 178.434 176.300 -0.084 0.000 1.134 262 R CA 1.188 57.239 56.100 -0.083 0.000 0.975 262 R CB -0.625 29.634 30.300 -0.070 0.000 0.865 262 R HN 0.561 nan 8.270 nan 0.000 0.447 263 A N 1.244 123.996 122.820 -0.112 0.000 1.872 263 A HA 0.007 4.327 4.320 -0.001 0.000 0.214 263 A C 2.394 179.892 177.584 -0.144 0.000 1.187 263 A CA 1.275 53.233 52.037 -0.132 0.000 0.614 263 A CB -0.612 18.289 19.000 -0.165 0.000 0.826 263 A HN 0.346 nan 8.150 nan 0.000 0.442 264 A N 0.120 122.844 122.820 -0.160 0.000 1.940 264 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 264 A C 2.289 179.833 177.584 -0.066 0.000 1.176 264 A CA 2.371 54.310 52.037 -0.163 0.000 0.631 264 A CB -1.274 17.616 19.000 -0.182 0.000 0.814 264 A HN 1.183 nan 8.150 nan 0.000 0.446 265 V N -3.552 116.332 119.914 -0.051 0.000 2.667 265 V HA -0.012 4.108 4.120 -0.001 0.000 0.252 265 V C 1.721 177.831 176.094 0.026 0.000 1.065 265 V CA 1.464 63.766 62.300 0.003 0.000 1.083 265 V CB -0.799 31.026 31.823 0.003 0.000 0.692 265 V HN 0.369 nan 8.190 nan 0.000 0.468 266 R N -0.085 120.412 120.500 -0.006 0.000 2.325 266 R HA 0.213 4.552 4.340 -0.001 0.000 0.214 266 R C 0.161 176.450 176.300 -0.018 0.000 0.961 266 R CA -0.364 55.724 56.100 -0.020 0.000 1.086 266 R CB -1.024 29.246 30.300 -0.049 0.000 1.037 266 R HN 0.709 nan 8.270 nan 0.000 0.493 267 Y N 1.597 121.833 120.300 -0.107 0.000 2.526 267 Y HA 0.021 4.570 4.550 -0.001 0.000 0.330 267 Y C -0.201 175.680 175.900 -0.032 0.000 1.156 267 Y CA -0.799 57.234 58.100 -0.111 0.000 1.419 267 Y CB 0.449 38.831 38.460 -0.130 0.000 1.250 267 Y HN -0.078 nan 8.280 nan 0.000 0.540 268 D N 8.162 128.024 120.400 -0.896 0.000 2.414 268 D HA 0.324 4.963 4.640 -0.001 0.000 0.232 268 D C -2.264 173.497 176.300 -0.899 0.000 1.070 268 D CA -2.659 50.947 54.000 -0.657 0.000 0.839 268 D CB 2.048 42.672 40.800 -0.292 0.000 1.079 268 D HN 0.303 nan 8.370 nan 0.000 0.521 269 P HA -0.084 nan 4.420 nan 0.000 0.217 269 P C 1.190 178.449 177.300 -0.069 0.000 1.150 269 P CA 1.854 64.835 63.100 -0.199 0.000 0.832 269 P CB 0.290 32.010 31.700 0.033 0.000 0.787 270 E N 0.429 120.590 120.200 -0.064 0.000 2.026 270 E HA -0.283 4.067 4.350 -0.001 0.000 0.206 270 E C 2.081 178.698 176.600 0.027 0.000 1.028 270 E CA 2.553 58.952 56.400 -0.001 0.000 0.845 270 E CB -1.929 27.774 29.700 0.006 0.000 0.772 270 E HN 0.449 nan 8.360 nan 0.000 0.462 271 S N -0.342 115.381 115.700 0.037 0.000 2.527 271 S HA 0.124 4.594 4.470 -0.001 0.000 0.222 271 S C 0.831 175.508 174.600 0.129 0.000 0.985 271 S CA 1.004 59.275 58.200 0.119 0.000 0.921 271 S CB 0.070 63.426 63.200 0.259 0.000 0.772 271 S HN 0.596 nan 8.310 nan 0.000 0.529 272 D N 1.508 121.946 120.400 0.064 0.000 2.705 272 D HA -0.142 4.497 4.640 -0.001 0.000 0.240 272 D C 0.038 176.589 176.300 0.418 0.000 1.137 272 D CA 1.272 55.415 54.000 0.238 0.000 0.677 272 D CB -1.505 39.442 40.800 0.246 0.000 1.049 272 D HN 0.771 nan 8.370 nan 0.000 0.427 273 T N -2.556 112.166 114.554 0.280 0.000 2.838 273 T HA 0.790 5.139 4.350 -0.001 0.000 0.292 273 T C 0.122 174.945 174.700 0.206 0.000 1.113 273 T CA -1.108 61.234 62.100 0.404 0.000 1.008 273 T CB 1.622 70.599 68.868 0.182 0.000 1.259 273 T HN 0.120 nan 8.240 nan 0.000 0.520 274 L N 0.183 121.476 121.223 0.118 0.000 2.323 274 L HA 0.702 5.041 4.340 -0.001 0.000 0.265 274 L C -0.347 176.476 176.870 -0.079 0.000 1.012 274 L CA -1.022 53.770 54.840 -0.080 0.000 0.820 274 L CB 2.615 44.504 42.059 -0.284 0.000 1.334 274 L HN 0.783 nan 8.230 nan 0.000 0.427 275 T N 2.646 117.140 114.554 -0.099 0.000 2.864 275 T HA 0.500 4.850 4.350 -0.001 0.000 0.310 275 T C -0.221 174.434 174.700 -0.075 0.000 1.040 275 T CA -0.449 61.591 62.100 -0.100 0.000 0.977 275 T CB 0.518 69.317 68.868 -0.116 0.000 0.976 275 T HN 0.229 nan 8.240 nan 0.000 0.459 276 L N 1.908 123.102 121.223 -0.049 0.000 2.395 276 L HA 0.329 4.668 4.340 -0.001 0.000 0.269 276 L C 1.300 178.148 176.870 -0.036 0.000 1.133 276 L CA -0.478 54.340 54.840 -0.037 0.000 0.812 276 L CB 0.718 42.783 42.059 0.010 0.000 1.125 276 L HN 0.725 nan 8.230 nan 0.000 0.452 277 S N 1.941 117.616 115.700 -0.041 0.000 3.319 277 S HA -0.245 4.225 4.470 -0.001 0.000 0.319 277 S C 1.247 175.821 174.600 -0.043 0.000 1.236 277 S CA 0.989 59.166 58.200 -0.039 0.000 0.964 277 S CB -1.102 62.080 63.200 -0.031 0.000 1.040 277 S HN 1.326 nan 8.310 nan 0.000 0.620 278 G N 0.005 108.775 108.800 -0.050 0.000 2.166 278 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.260 278 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.260 278 G C 0.236 175.104 174.900 -0.054 0.000 0.986 278 G CA 1.798 46.867 45.100 -0.053 0.000 0.683 278 G HN 0.880 nan 8.290 nan 0.000 0.527 279 E N -1.784 118.382 120.200 -0.056 0.000 3.203 279 E HA 0.379 4.729 4.350 -0.001 0.000 0.200 279 E C 1.289 177.843 176.600 -0.076 0.000 1.089 279 E CA -0.334 56.032 56.400 -0.057 0.000 1.430 279 E CB -0.066 29.611 29.700 -0.038 0.000 1.328 279 E HN 0.378 nan 8.360 nan 0.000 0.580 280 M N 2.273 121.840 119.600 -0.056 0.000 2.227 280 M HA 0.403 4.882 4.480 -0.001 0.000 0.349 280 M C -0.946 175.299 176.300 -0.092 0.000 1.443 280 M CA -0.283 54.984 55.300 -0.054 0.000 1.110 280 M CB 0.713 33.312 32.600 -0.002 0.000 1.773 280 M HN 0.312 nan 8.290 nan 0.000 0.463 281 A N 5.973 128.672 122.820 -0.201 0.000 2.274 281 A HA 0.627 4.946 4.320 -0.001 0.000 0.309 281 A C -0.632 176.914 177.584 -0.063 0.000 1.226 281 A CA -0.685 51.181 52.037 -0.286 0.000 0.853 281 A CB 0.437 18.909 19.000 -0.881 0.000 1.146 281 A HN 0.830 nan 8.150 nan 0.000 0.518 282 V N 0.090 120.057 119.914 0.089 0.000 2.815 282 V HA 0.684 4.804 4.120 -0.001 0.000 0.314 282 V C -0.464 175.838 176.094 0.347 0.000 1.064 282 V CA -1.244 61.201 62.300 0.241 0.000 0.952 282 V CB 1.748 33.769 31.823 0.330 0.000 1.020 282 V HN 0.715 nan 8.190 nan 0.000 0.439 283 K N 1.750 122.311 120.400 0.267 0.000 2.098 283 K HA 0.438 4.758 4.320 -0.001 0.000 0.258 283 K C 0.987 177.529 176.600 -0.097 0.000 0.973 283 K CA -0.627 55.738 56.287 0.131 0.000 0.898 283 K CB 2.012 34.555 32.500 0.072 0.000 1.057 283 K HN 0.841 nan 8.250 nan 0.000 0.447 284 R N 1.594 121.596 120.500 -0.831 0.000 2.134 284 R HA -0.267 4.072 4.340 -0.001 0.000 0.248 284 R C 1.026 177.161 176.300 -0.275 0.000 1.143 284 R CA 2.266 57.746 56.100 -1.033 0.000 0.957 284 R CB 0.098 29.668 30.300 -1.216 0.000 0.867 284 R HN 0.550 nan 8.270 nan 0.000 0.441 285 E N 0.548 120.643 120.200 -0.174 0.000 2.070 285 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 285 E C 2.156 178.782 176.600 0.044 0.000 1.004 285 E CA 1.910 58.282 56.400 -0.047 0.000 0.805 285 E CB -0.215 29.469 29.700 -0.027 0.000 0.744 285 E HN 0.532 nan 8.360 nan 0.000 0.451 286 Q N -0.205 119.653 119.800 0.097 0.000 2.061 286 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 286 Q C 2.225 178.428 176.000 0.338 0.000 0.984 286 Q CA 1.211 57.148 55.803 0.222 0.000 0.846 286 Q CB -0.301 28.596 28.738 0.265 0.000 0.902 286 Q HN 0.195 nan 8.270 nan 0.000 0.421 287 L N 1.322 122.677 121.223 0.221 0.000 2.131 287 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 287 L C 2.207 179.075 176.870 -0.003 0.000 1.092 287 L CA 1.783 56.590 54.840 -0.055 0.000 0.759 287 L CB -0.383 41.654 42.059 -0.036 0.000 0.903 287 L HN 0.070 nan 8.230 nan 0.000 0.435 288 K N -0.870 119.564 120.400 0.057 0.000 2.025 288 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 288 K C 1.766 178.422 176.600 0.092 0.000 1.049 288 K CA 1.490 57.808 56.287 0.052 0.000 0.933 288 K CB -0.047 32.465 32.500 0.021 0.000 0.714 288 K HN 0.357 nan 8.250 nan 0.000 0.438 289 N N 0.278 119.049 118.700 0.119 0.000 2.331 289 N HA -0.073 4.666 4.740 -0.001 0.000 0.180 289 N C 1.687 177.319 175.510 0.203 0.000 1.019 289 N CA 1.159 54.290 53.050 0.134 0.000 0.881 289 N CB -0.331 38.223 38.487 0.112 0.000 0.972 289 N HN 0.377 nan 8.380 nan 0.000 0.435 290 G N -0.525 108.465 108.800 0.318 0.000 2.625 290 G HA2 0.139 4.098 3.960 -0.001 0.000 0.214 290 G HA3 0.139 4.098 3.960 -0.001 0.000 0.214 290 G C 1.032 176.189 174.900 0.427 0.000 1.132 290 G CA 1.087 46.489 45.100 0.503 0.000 0.782 290 G HN 0.511 nan 8.290 nan 0.000 0.538 291 G N -0.607 108.348 108.800 0.258 0.000 2.901 291 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.194 291 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.194 291 G C 1.238 176.240 174.900 0.171 0.000 1.020 291 G CA 0.158 45.402 45.100 0.240 0.000 0.787 291 G HN 0.241 nan 8.290 nan 0.000 0.477 292 L N 1.469 122.756 121.223 0.105 0.000 2.201 292 L HA 0.249 4.588 4.340 -0.001 0.000 0.212 292 L C 2.436 179.344 176.870 0.063 0.000 1.105 292 L CA 1.419 56.308 54.840 0.080 0.000 0.775 292 L CB -0.949 41.121 42.059 0.019 0.000 0.913 292 L HN 0.894 nan 8.230 nan 0.000 0.440 293 G N 0.393 109.228 108.800 0.058 0.000 2.622 293 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.307 293 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.307 293 G C 0.870 175.782 174.900 0.019 0.000 1.226 293 G CA 0.580 45.700 45.100 0.033 0.000 0.997 293 G HN 0.111 nan 8.290 nan 0.000 0.551 294 V N 0.877 120.793 119.914 0.005 0.000 2.490 294 V HA -0.087 4.032 4.120 -0.001 0.000 0.250 294 V C 3.069 179.172 176.094 0.015 0.000 1.061 294 V CA 2.937 65.238 62.300 0.003 0.000 1.064 294 V CB -0.396 31.421 31.823 -0.010 0.000 0.670 294 V HN 0.886 nan 8.190 nan 0.000 0.461 295 V N 0.034 119.962 119.914 0.024 0.000 2.469 295 V HA -0.245 3.874 4.120 -0.001 0.000 0.251 295 V C 2.719 178.835 176.094 0.037 0.000 1.064 295 V CA 2.389 64.707 62.300 0.030 0.000 1.066 295 V CB -0.879 30.977 31.823 0.055 0.000 0.667 295 V HN 0.714 nan 8.190 nan 0.000 0.461 296 S N -0.294 115.438 115.700 0.053 0.000 2.356 296 S HA -0.236 4.233 4.470 -0.001 0.000 0.223 296 S C 1.814 176.523 174.600 0.181 0.000 1.032 296 S CA 1.781 60.050 58.200 0.115 0.000 1.005 296 S CB -0.415 62.839 63.200 0.089 0.000 0.867 296 S HN 0.642 nan 8.310 nan 0.000 0.449 297 D N 1.398 121.848 120.400 0.084 0.000 2.123 297 D HA -0.052 4.588 4.640 -0.001 0.000 0.196 297 D C 2.218 178.560 176.300 0.069 0.000 0.992 297 D CA 1.367 55.405 54.000 0.063 0.000 0.833 297 D CB -0.627 40.180 40.800 0.011 0.000 0.954 297 D HN 0.518 nan 8.370 nan 0.000 0.455 298 A N 0.644 123.485 122.820 0.034 0.000 1.902 298 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 298 A C 2.384 179.951 177.584 -0.029 0.000 1.181 298 A CA 0.876 52.911 52.037 -0.004 0.000 0.623 298 A CB -0.636 18.355 19.000 -0.016 0.000 0.818 298 A HN 0.205 nan 8.150 nan 0.000 0.443 299 I N -2.141 118.416 120.570 -0.022 0.000 2.353 299 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 299 I C 2.186 178.178 176.117 -0.208 0.000 1.119 299 I CA 1.032 62.261 61.300 -0.118 0.000 1.417 299 I CB -0.290 37.624 38.000 -0.143 0.000 1.078 299 I HN 0.282 nan 8.210 nan 0.000 0.421 300 F N 1.115 120.975 119.950 -0.150 0.000 2.146 300 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 300 F C 2.632 178.247 175.800 -0.308 0.000 1.096 300 F CA 1.698 59.556 58.000 -0.235 0.000 1.275 300 F CB -0.375 38.541 39.000 -0.141 0.000 1.008 300 F HN 0.072 nan 8.300 nan 0.000 0.480 301 E N 0.409 120.595 120.200 -0.024 0.000 2.085 301 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 301 E C 2.196 178.709 176.600 -0.145 0.000 0.994 301 E CA 1.446 57.800 56.400 -0.076 0.000 0.801 301 E CB -0.295 29.381 29.700 -0.040 0.000 0.743 301 E HN 0.355 nan 8.360 nan 0.000 0.453 302 L N 0.449 121.572 121.223 -0.166 0.000 2.056 302 L HA 0.037 4.377 4.340 -0.001 0.000 0.207 302 L C 2.264 178.989 176.870 -0.242 0.000 1.078 302 L CA 2.344 57.067 54.840 -0.195 0.000 0.749 302 L CB -0.889 41.059 42.059 -0.186 0.000 0.901 302 L HN 0.193 nan 8.230 nan 0.000 0.433 303 G N -0.586 108.015 108.800 -0.331 0.000 2.440 303 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 303 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 303 G C 1.680 176.338 174.900 -0.403 0.000 1.154 303 G CA 0.892 45.764 45.100 -0.379 0.000 0.767 303 G HN 0.409 nan 8.290 nan 0.000 0.552 304 K N 0.780 120.831 120.400 -0.583 0.000 2.026 304 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 304 K C 3.008 179.588 176.600 -0.034 0.000 1.048 304 K CA 1.640 57.755 56.287 -0.286 0.000 0.929 304 K CB -0.251 32.133 32.500 -0.194 0.000 0.713 304 K HN 0.474 nan 8.250 nan 0.000 0.439 305 S N 1.021 116.683 115.700 -0.065 0.000 2.447 305 S HA -0.045 4.424 4.470 -0.001 0.000 0.233 305 S C 1.841 176.469 174.600 0.047 0.000 1.006 305 S CA 0.701 58.912 58.200 0.019 0.000 0.957 305 S CB -0.300 62.884 63.200 -0.028 0.000 0.773 305 S HN 0.202 nan 8.310 nan 0.000 0.507 306 L N 1.191 122.381 121.223 -0.056 0.000 2.554 306 L HA 0.127 4.466 4.340 -0.001 0.000 0.226 306 L C 2.360 179.342 176.870 0.187 0.000 1.137 306 L CA 0.280 55.084 54.840 -0.061 0.000 0.863 306 L CB -0.470 41.495 42.059 -0.157 0.000 0.985 306 L HN 0.332 nan 8.230 nan 0.000 0.451 307 S N 0.619 116.444 115.700 0.208 0.000 2.382 307 S HA -0.180 4.289 4.470 -0.001 0.000 0.228 307 S C 2.218 176.976 174.600 0.264 0.000 1.027 307 S CA 1.341 59.681 58.200 0.232 0.000 0.991 307 S CB -0.118 63.222 63.200 0.232 0.000 0.823 307 S HN 0.533 nan 8.310 nan 0.000 0.469 308 A N 0.420 123.427 122.820 0.312 0.000 2.015 308 A HA 0.049 4.369 4.320 -0.001 0.000 0.219 308 A C 1.725 179.495 177.584 0.311 0.000 1.163 308 A CA 0.978 53.175 52.037 0.268 0.000 0.646 308 A CB -0.769 18.356 19.000 0.208 0.000 0.806 308 A HN 0.545 nan 8.150 nan 0.000 0.448 309 F N -0.628 119.445 119.950 0.206 0.000 2.558 309 F HA 0.005 4.531 4.527 -0.001 0.000 0.298 309 F C 0.727 176.759 175.800 0.387 0.000 1.119 309 F CA 0.581 58.788 58.000 0.347 0.000 1.451 309 F CB -0.457 38.672 39.000 0.215 0.000 1.091 309 F HN 0.246 nan 8.300 nan 0.000 0.563 310 N N 1.108 120.074 118.700 0.444 0.000 2.716 310 N HA -0.207 4.532 4.740 -0.001 0.000 0.250 310 N C -0.712 175.041 175.510 0.405 0.000 1.033 310 N CA 0.117 53.373 53.050 0.344 0.000 0.727 310 N CB -1.505 37.141 38.487 0.265 0.000 0.950 310 N HN 0.206 nan 8.380 nan 0.000 0.541 311 L N 0.346 121.812 121.223 0.405 0.000 2.525 311 L HA 0.034 4.374 4.340 -0.001 0.000 0.278 311 L C 1.182 178.231 176.870 0.299 0.000 1.218 311 L CA 0.288 55.364 54.840 0.393 0.000 0.878 311 L CB 0.173 42.405 42.059 0.288 0.000 1.127 311 L HN 0.336 nan 8.230 nan 0.000 0.492 312 D N 1.238 121.836 120.400 0.330 0.000 2.440 312 D HA 0.067 4.706 4.640 -0.001 0.000 0.258 312 D C 0.249 176.678 176.300 0.214 0.000 1.092 312 D CA -0.605 53.553 54.000 0.265 0.000 1.016 312 D CB 0.958 41.943 40.800 0.308 0.000 1.141 312 D HN 0.365 nan 8.370 nan 0.000 0.552 313 D N -0.257 120.260 120.400 0.195 0.000 2.190 313 D HA -0.132 4.507 4.640 -0.001 0.000 0.200 313 D C 1.706 178.080 176.300 0.125 0.000 0.992 313 D CA 1.573 55.700 54.000 0.212 0.000 0.854 313 D CB -0.316 40.611 40.800 0.213 0.000 0.936 313 D HN 0.459 nan 8.370 nan 0.000 0.462 314 T N 0.428 115.024 114.554 0.070 0.000 2.851 314 T HA -0.050 4.300 4.350 -0.001 0.000 0.262 314 T C 1.800 176.395 174.700 -0.175 0.000 1.043 314 T CA 0.797 62.816 62.100 -0.136 0.000 1.140 314 T CB 0.004 68.585 68.868 -0.478 0.000 0.872 314 T HN 0.262 nan 8.240 nan 0.000 0.446 315 E N 0.610 120.864 120.200 0.090 0.000 2.047 315 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 315 E C 2.349 178.888 176.600 -0.102 0.000 0.987 315 E CA 0.792 57.338 56.400 0.243 0.000 0.799 315 E CB -0.210 29.877 29.700 0.644 0.000 0.752 315 E HN 0.185 nan 8.360 nan 0.000 0.449 316 V N 1.546 121.401 119.914 -0.099 0.000 2.332 316 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 316 V C 2.331 178.077 176.094 -0.580 0.000 1.055 316 V CA 1.928 64.052 62.300 -0.294 0.000 1.038 316 V CB -0.750 30.905 31.823 -0.279 0.000 0.651 316 V HN 0.336 nan 8.190 nan 0.000 0.450 317 A N -0.247 122.212 122.820 -0.601 0.000 1.877 317 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 317 A C 2.203 179.527 177.584 -0.434 0.000 1.186 317 A CA 1.930 53.637 52.037 -0.550 0.000 0.620 317 A CB -0.549 18.345 19.000 -0.178 0.000 0.822 317 A HN 0.507 nan 8.150 nan 0.000 0.443 318 L N -1.115 119.787 121.223 -0.534 0.000 2.093 318 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 318 L C 2.509 178.929 176.870 -0.751 0.000 1.085 318 L CA 0.832 55.271 54.840 -0.668 0.000 0.755 318 L CB -0.553 40.937 42.059 -0.949 0.000 0.904 318 L HN 0.424 nan 8.230 nan 0.000 0.435 319 L N -0.000 120.721 121.223 -0.836 0.000 2.079 319 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 319 L C 2.512 179.197 176.870 -0.309 0.000 1.081 319 L CA 1.812 56.411 54.840 -0.402 0.000 0.752 319 L CB -0.614 41.327 42.059 -0.196 0.000 0.896 319 L HN 0.280 nan 8.230 nan 0.000 0.433 320 Q N -1.012 118.544 119.800 -0.406 0.000 2.079 320 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 320 Q C 2.277 178.157 176.000 -0.200 0.000 0.974 320 Q CA 1.473 57.050 55.803 -0.377 0.000 0.840 320 Q CB -0.336 27.948 28.738 -0.756 0.000 0.898 320 Q HN 0.665 nan 8.270 nan 0.000 0.430 321 A N 0.519 123.205 122.820 -0.224 0.000 1.908 321 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 321 A C 2.340 179.734 177.584 -0.317 0.000 1.181 321 A CA 1.384 53.185 52.037 -0.393 0.000 0.627 321 A CB -0.757 17.579 19.000 -1.106 0.000 0.818 321 A HN 0.213 nan 8.150 nan 0.000 0.445 322 V N 0.023 119.806 119.914 -0.217 0.000 2.343 322 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 322 V C 2.551 178.625 176.094 -0.034 0.000 1.051 322 V CA 1.975 64.250 62.300 -0.042 0.000 1.036 322 V CB -0.727 31.131 31.823 0.058 0.000 0.654 322 V HN 0.568 nan 8.190 nan 0.000 0.451 323 L N -0.987 120.192 121.223 -0.073 0.000 2.056 323 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 323 L C 2.428 179.274 176.870 -0.040 0.000 1.078 323 L CA 1.184 55.989 54.840 -0.058 0.000 0.749 323 L CB -0.545 41.460 42.059 -0.090 0.000 0.901 323 L HN 0.340 nan 8.230 nan 0.000 0.433 324 L N -0.295 120.897 121.223 -0.051 0.000 2.017 324 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 324 L C 1.633 178.511 176.870 0.013 0.000 1.073 324 L CA 1.720 56.538 54.840 -0.036 0.000 0.745 324 L CB -0.319 41.696 42.059 -0.073 0.000 0.894 324 L HN 0.154 nan 8.230 nan 0.000 0.432 325 M N 0.919 120.530 119.600 0.018 0.000 3.706 325 M HA 0.197 4.676 4.480 -0.001 0.000 0.204 325 M C 0.054 176.396 176.300 0.070 0.000 1.455 325 M CA 0.328 55.676 55.300 0.079 0.000 1.659 325 M CB -1.427 31.250 32.600 0.128 0.000 1.076 325 M HN 0.110 nan 8.290 nan 0.000 0.577 326 S N 0.655 116.387 115.700 0.054 0.000 2.578 326 S HA 0.540 5.009 4.470 -0.001 0.000 0.301 326 S C 1.058 175.684 174.600 0.043 0.000 1.091 326 S CA -0.658 57.568 58.200 0.043 0.000 1.032 326 S CB 1.693 64.909 63.200 0.026 0.000 1.064 326 S HN 0.623 nan 8.310 nan 0.000 0.508 327 T N -1.592 112.984 114.554 0.036 0.000 3.215 327 T HA 0.233 4.582 4.350 -0.001 0.000 0.271 327 T C 0.030 174.743 174.700 0.023 0.000 1.012 327 T CA -0.300 61.818 62.100 0.031 0.000 0.899 327 T CB -0.219 68.667 68.868 0.029 0.000 1.089 327 T HN 0.308 nan 8.240 nan 0.000 0.552 328 D N 1.755 122.168 120.400 0.022 0.000 2.178 328 D HA 0.041 4.681 4.640 -0.001 0.000 0.202 328 D C 1.225 177.535 176.300 0.016 0.000 0.974 328 D CA 0.949 54.959 54.000 0.016 0.000 0.841 328 D CB 0.101 40.910 40.800 0.014 0.000 0.953 328 D HN 0.453 nan 8.370 nan 0.000 0.478 329 R N 0.183 120.694 120.500 0.018 0.000 2.543 329 R HA 0.467 4.807 4.340 -0.001 0.000 0.268 329 R C 0.451 176.760 176.300 0.014 0.000 1.067 329 R CA -0.411 55.699 56.100 0.016 0.000 1.142 329 R CB 1.201 31.511 30.300 0.018 0.000 1.110 329 R HN 0.076 nan 8.270 nan 0.000 0.549 330 S N -0.896 114.811 115.700 0.012 0.000 2.730 330 S HA 0.530 4.999 4.470 -0.001 0.000 0.284 330 S C 0.966 175.570 174.600 0.007 0.000 1.153 330 S CA -0.015 58.191 58.200 0.009 0.000 0.995 330 S CB 1.596 64.800 63.200 0.008 0.000 1.058 330 S HN 0.881 nan 8.310 nan 0.000 0.552 331 G N -0.414 108.389 108.800 0.005 0.000 2.179 331 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 331 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 331 G C -0.051 174.850 174.900 0.001 0.000 0.977 331 G CA 0.222 45.323 45.100 0.002 0.000 0.641 331 G HN 0.751 nan 8.290 nan 0.000 0.533 332 L N 0.480 121.706 121.223 0.004 0.000 2.439 332 L HA 0.321 4.660 4.340 -0.001 0.000 0.269 332 L C 1.703 178.572 176.870 -0.002 0.000 1.179 332 L CA -0.719 54.123 54.840 0.002 0.000 0.828 332 L CB 0.749 42.813 42.059 0.010 0.000 1.106 332 L HN 0.120 nan 8.230 nan 0.000 0.467 333 L N 1.708 122.926 121.223 -0.009 0.000 2.296 333 L HA 0.060 4.400 4.340 -0.001 0.000 0.193 333 L C 1.180 178.044 176.870 -0.010 0.000 1.123 333 L CA 1.042 55.875 54.840 -0.011 0.000 0.805 333 L CB 0.031 42.078 42.059 -0.019 0.000 1.004 333 L HN 0.647 nan 8.230 nan 0.000 0.478 334 C N 1.302 120.593 119.300 -0.014 0.000 3.506 334 C HA 0.128 4.587 4.460 -0.001 0.000 0.578 334 C C 2.437 177.427 174.990 0.001 0.000 1.153 334 C CA -0.555 58.456 59.018 -0.011 0.000 1.248 334 C CB -1.854 25.874 27.740 -0.021 0.000 1.532 334 C HN 0.310 nan 8.230 nan 0.000 0.646 335 V N 1.466 121.383 119.914 0.005 0.000 2.324 335 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 335 V C 2.177 178.280 176.094 0.016 0.000 1.060 335 V CA 2.148 64.455 62.300 0.012 0.000 1.042 335 V CB -0.327 31.503 31.823 0.011 0.000 0.650 335 V HN 0.591 nan 8.190 nan 0.000 0.450 336 D N -0.148 120.258 120.400 0.011 0.000 2.084 336 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 336 D C 2.185 178.494 176.300 0.015 0.000 0.990 336 D CA 1.597 55.604 54.000 0.012 0.000 0.826 336 D CB -0.309 40.495 40.800 0.007 0.000 0.971 336 D HN 0.430 nan 8.370 nan 0.000 0.453 337 K N 0.529 120.936 120.400 0.011 0.000 2.103 337 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 337 K C 2.183 178.801 176.600 0.031 0.000 1.048 337 K CA 0.908 57.203 56.287 0.013 0.000 0.930 337 K CB -0.137 32.365 32.500 0.003 0.000 0.716 337 K HN 0.122 nan 8.250 nan 0.000 0.444 338 I N 0.738 121.331 120.570 0.037 0.000 2.163 338 I HA -0.225 3.944 4.170 -0.001 0.000 0.240 338 I C 2.458 178.616 176.117 0.068 0.000 1.081 338 I CA 1.222 62.560 61.300 0.064 0.000 1.353 338 I CB -0.434 37.601 38.000 0.059 0.000 1.054 338 I HN 0.237 nan 8.210 nan 0.000 0.407 339 E N 1.845 122.075 120.200 0.050 0.000 2.086 339 E HA -0.302 4.047 4.350 -0.001 0.000 0.200 339 E C 2.260 178.891 176.600 0.051 0.000 1.012 339 E CA 2.809 59.238 56.400 0.048 0.000 0.812 339 E CB -0.287 29.433 29.700 0.034 0.000 0.743 339 E HN 0.366 nan 8.360 nan 0.000 0.453 340 K N 0.058 120.482 120.400 0.039 0.000 2.097 340 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 340 K C 2.415 179.033 176.600 0.030 0.000 1.050 340 K CA 1.576 57.879 56.287 0.026 0.000 0.938 340 K CB -1.204 31.303 32.500 0.011 0.000 0.718 340 K HN 0.204 nan 8.250 nan 0.000 0.442 341 S N -0.027 115.709 115.700 0.060 0.000 2.383 341 S HA -0.199 4.270 4.470 -0.001 0.000 0.227 341 S C 2.378 177.096 174.600 0.197 0.000 1.026 341 S CA 1.767 60.024 58.200 0.094 0.000 0.981 341 S CB -0.204 63.101 63.200 0.176 0.000 0.818 341 S HN 0.692 nan 8.310 nan 0.000 0.472 342 Q N 1.343 121.251 119.800 0.179 0.000 1.975 342 Q HA -0.154 4.185 4.340 -0.001 0.000 0.205 342 Q C 1.862 177.962 176.000 0.166 0.000 0.990 342 Q CA 2.506 58.421 55.803 0.187 0.000 0.845 342 Q CB -0.675 28.134 28.738 0.118 0.000 0.913 342 Q HN 0.678 nan 8.270 nan 0.000 0.420 343 E N -0.269 119.991 120.200 0.100 0.000 2.130 343 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 343 E C 1.883 178.506 176.600 0.039 0.000 0.998 343 E CA 1.116 57.558 56.400 0.071 0.000 0.806 343 E CB -0.310 29.415 29.700 0.042 0.000 0.738 343 E HN 0.535 nan 8.360 nan 0.000 0.459 344 A N 0.252 123.070 122.820 -0.004 0.000 1.898 344 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 344 A C 1.837 179.354 177.584 -0.111 0.000 1.181 344 A CA 1.120 53.097 52.037 -0.100 0.000 0.620 344 A CB -0.690 18.195 19.000 -0.192 0.000 0.819 344 A HN 0.286 nan 8.150 nan 0.000 0.442 345 Y N -0.375 119.938 120.300 0.022 0.000 2.200 345 Y HA -0.101 4.448 4.550 -0.001 0.000 0.290 345 Y C 2.303 178.269 175.900 0.110 0.000 1.137 345 Y CA 1.217 59.337 58.100 0.034 0.000 1.163 345 Y CB -0.186 38.291 38.460 0.028 0.000 0.988 345 Y HN 0.184 nan 8.280 nan 0.000 0.518 346 L N -0.847 120.559 121.223 0.305 0.000 1.989 346 L HA -0.283 4.057 4.340 -0.001 0.000 0.211 346 L C 2.352 179.326 176.870 0.174 0.000 1.071 346 L CA 1.150 56.198 54.840 0.348 0.000 0.749 346 L CB -0.537 41.685 42.059 0.272 0.000 0.890 346 L HN 0.287 nan 8.230 nan 0.000 0.431 347 L N -0.230 120.985 121.223 -0.012 0.000 2.017 347 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 347 L C 2.626 179.218 176.870 -0.463 0.000 1.073 347 L CA 2.103 56.766 54.840 -0.294 0.000 0.745 347 L CB -0.729 41.193 42.059 -0.228 0.000 0.894 347 L HN 0.198 nan 8.230 nan 0.000 0.432 348 A N -1.258 121.444 122.820 -0.197 0.000 1.933 348 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 348 A C 2.255 179.839 177.584 0.000 0.000 1.175 348 A CA 1.698 53.648 52.037 -0.147 0.000 0.628 348 A CB -1.030 17.909 19.000 -0.101 0.000 0.814 348 A HN 0.491 nan 8.150 nan 0.000 0.444 349 F N 0.937 120.850 119.950 -0.061 0.000 2.075 349 F HA -0.133 4.393 4.527 -0.001 0.000 0.297 349 F C 2.165 177.898 175.800 -0.112 0.000 1.113 349 F CA 1.810 59.853 58.000 0.072 0.000 1.218 349 F CB -0.882 38.282 39.000 0.274 0.000 0.984 349 F HN 0.508 nan 8.300 nan 0.000 0.472 350 E N -0.928 118.949 120.200 -0.538 0.000 2.118 350 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 350 E C 2.084 178.364 176.600 -0.534 0.000 0.992 350 E CA 1.680 57.301 56.400 -1.299 0.000 0.804 350 E CB -0.385 28.431 29.700 -1.474 0.000 0.741 350 E HN 0.661 nan 8.360 nan 0.000 0.458 351 H N -1.982 116.910 119.070 -0.296 0.000 2.462 351 H HA -0.098 4.457 4.556 -0.001 0.000 0.292 351 H C 1.566 176.817 175.328 -0.128 0.000 1.049 351 H CA 0.855 56.777 56.048 -0.209 0.000 1.334 351 H CB 0.078 29.715 29.762 -0.208 0.000 1.404 351 H HN 0.251 nan 8.280 nan 0.000 0.544 352 Y N 0.760 121.034 120.300 -0.044 0.000 2.373 352 Y HA -0.118 4.432 4.550 -0.001 0.000 0.293 352 Y C 2.067 178.072 175.900 0.176 0.000 1.129 352 Y CA 0.530 58.648 58.100 0.030 0.000 1.226 352 Y CB -0.026 38.488 38.460 0.090 0.000 1.000 352 Y HN -0.062 nan 8.280 nan 0.000 0.549 353 V N 0.606 120.592 119.914 0.120 0.000 2.591 353 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 353 V C 1.974 178.074 176.094 0.009 0.000 1.053 353 V CA 1.731 64.109 62.300 0.130 0.000 1.068 353 V CB -0.539 31.409 31.823 0.208 0.000 0.689 353 V HN 0.442 nan 8.190 nan 0.000 0.462 354 N N 0.149 118.825 118.700 -0.039 0.000 2.120 354 N HA -0.201 4.538 4.740 -0.001 0.000 0.188 354 N C 1.865 177.345 175.510 -0.051 0.000 1.024 354 N CA 1.841 54.867 53.050 -0.041 0.000 0.852 354 N CB -0.438 38.026 38.487 -0.040 0.000 1.003 354 N HN 0.685 nan 8.380 nan 0.000 0.424 355 H N 1.319 120.306 119.070 -0.138 0.000 2.421 355 H HA 0.113 4.669 4.556 -0.001 0.000 0.298 355 H C 1.764 176.976 175.328 -0.193 0.000 1.087 355 H CA 1.445 57.411 56.048 -0.136 0.000 1.330 355 H CB 0.174 29.867 29.762 -0.115 0.000 1.388 355 H HN 0.058 nan 8.280 nan 0.000 0.526 356 R N 0.689 120.942 120.500 -0.411 0.000 2.236 356 R HA -0.005 4.334 4.340 -0.001 0.000 0.208 356 R C 0.002 176.038 176.300 -0.439 0.000 1.036 356 R CA 0.656 56.479 56.100 -0.463 0.000 1.001 356 R CB 0.079 30.174 30.300 -0.341 0.000 0.896 356 R HN 0.315 nan 8.270 nan 0.000 0.464 357 K N 1.737 121.957 120.400 -0.301 0.000 4.405 357 K HA -0.181 4.138 4.320 -0.001 0.000 0.287 357 K C -0.875 175.540 176.600 -0.309 0.000 0.905 357 K CA 0.475 56.617 56.287 -0.241 0.000 0.867 357 K CB -1.231 31.137 32.500 -0.218 0.000 1.652 357 K HN 0.391 nan 8.250 nan 0.000 0.435 358 H N 0.262 119.110 119.070 -0.370 0.000 2.683 358 H HA 0.046 4.602 4.556 -0.001 0.000 0.339 358 H C 1.569 176.742 175.328 -0.260 0.000 1.081 358 H CA 0.719 56.504 56.048 -0.439 0.000 1.432 358 H CB 0.721 29.890 29.762 -0.987 0.000 1.462 358 H HN 0.656 nan 8.280 nan 0.000 0.557 359 N N 4.880 123.520 118.700 -0.100 0.000 2.482 359 N HA 0.147 4.886 4.740 -0.001 0.000 0.220 359 N C 0.259 175.744 175.510 -0.040 0.000 1.255 359 N CA 0.069 53.078 53.050 -0.067 0.000 0.850 359 N CB -0.393 38.056 38.487 -0.063 0.000 1.127 359 N HN 0.394 nan 8.380 nan 0.000 0.475 360 I N -0.172 120.384 120.570 -0.024 0.000 2.433 360 I HA 0.367 4.536 4.170 -0.001 0.000 0.292 360 I C -2.523 173.593 176.117 -0.001 0.000 1.001 360 I CA -2.348 58.946 61.300 -0.009 0.000 1.119 360 I CB 2.401 40.408 38.000 0.012 0.000 1.289 360 I HN -0.019 nan 8.210 nan 0.000 0.438 361 P HA 0.099 nan 4.420 nan 0.000 0.271 361 P C -0.556 176.684 177.300 -0.099 0.000 1.216 361 P CA 0.230 63.219 63.100 -0.184 0.000 0.771 361 P CB 0.169 31.734 31.700 -0.225 0.000 0.864 362 H N 0.768 119.887 119.070 0.082 0.000 2.741 362 H HA -0.214 4.342 4.556 -0.001 0.000 0.305 362 H C 0.911 176.297 175.328 0.098 0.000 1.169 362 H CA 0.314 56.415 56.048 0.088 0.000 1.144 362 H CB -2.024 27.763 29.762 0.041 0.000 1.397 362 H HN 0.483 nan 8.280 nan 0.000 0.409 363 F N -0.153 119.827 119.950 0.050 0.000 2.043 363 F HA -0.250 4.276 4.527 -0.001 0.000 0.297 363 F C 2.531 178.386 175.800 0.091 0.000 1.121 363 F CA 2.481 60.467 58.000 -0.024 0.000 1.199 363 F CB -0.311 38.642 39.000 -0.077 0.000 0.968 363 F HN 0.484 nan 8.300 nan 0.000 0.478 364 W N 2.111 123.485 121.300 0.122 0.000 2.333 364 W HA -0.200 4.459 4.660 -0.001 0.000 0.316 364 W C -0.939 175.519 176.519 -0.102 0.000 1.215 364 W CA 1.792 59.115 57.345 -0.036 0.000 1.278 364 W CB -1.840 27.636 29.460 0.026 0.000 1.154 364 W HN 0.065 nan 8.180 nan 0.000 0.486 365 P HA -0.182 nan 4.420 nan 0.000 0.215 365 P C 1.404 178.546 177.300 -0.264 0.000 1.153 365 P CA 2.540 65.504 63.100 -0.228 0.000 0.853 365 P CB -0.305 31.372 31.700 -0.039 0.000 0.788 366 K N -0.977 119.329 120.400 -0.157 0.000 2.057 366 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 366 K C 1.940 178.434 176.600 -0.176 0.000 1.050 366 K CA 0.995 57.226 56.287 -0.094 0.000 0.935 366 K CB -0.867 31.651 32.500 0.030 0.000 0.715 366 K HN 0.047 nan 8.250 nan 0.000 0.439 367 L N 1.042 122.068 121.223 -0.328 0.000 2.191 367 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 367 L C 1.808 178.385 176.870 -0.488 0.000 1.103 367 L CA 1.289 55.860 54.840 -0.448 0.000 0.769 367 L CB -0.248 41.462 42.059 -0.582 0.000 0.908 367 L HN 0.063 nan 8.230 nan 0.000 0.438 368 L N -1.486 119.363 121.223 -0.623 0.000 2.156 368 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 368 L C 2.296 178.965 176.870 -0.335 0.000 1.095 368 L CA 1.490 55.984 54.840 -0.577 0.000 0.770 368 L CB -0.614 41.013 42.059 -0.721 0.000 0.914 368 L HN 0.363 nan 8.230 nan 0.000 0.439 369 M N -1.123 118.308 119.600 -0.283 0.000 2.319 369 M HA -0.113 4.366 4.480 -0.001 0.000 0.265 369 M C 1.848 178.032 176.300 -0.194 0.000 1.068 369 M CA 1.385 56.567 55.300 -0.196 0.000 1.118 369 M CB -0.274 32.235 32.600 -0.152 0.000 1.395 369 M HN -0.088 nan 8.290 nan 0.000 0.435 370 K N -0.538 119.713 120.400 -0.247 0.000 2.209 370 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 370 K C 1.957 178.444 176.600 -0.190 0.000 1.048 370 K CA 1.016 57.153 56.287 -0.250 0.000 0.940 370 K CB -1.064 31.230 32.500 -0.344 0.000 0.729 370 K HN 0.300 nan 8.250 nan 0.000 0.451 371 V N 1.116 120.924 119.914 -0.176 0.000 2.427 371 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 371 V C 2.126 178.156 176.094 -0.107 0.000 1.051 371 V CA 1.997 64.219 62.300 -0.129 0.000 1.048 371 V CB -0.711 31.044 31.823 -0.114 0.000 0.666 371 V HN 0.322 nan 8.190 nan 0.000 0.456 372 T N -0.337 114.150 114.554 -0.112 0.000 2.746 372 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 372 T C 1.663 176.313 174.700 -0.083 0.000 1.039 372 T CA 1.672 63.720 62.100 -0.087 0.000 1.142 372 T CB -0.379 68.438 68.868 -0.086 0.000 0.866 372 T HN 0.510 nan 8.240 nan 0.000 0.444 373 D N 1.231 121.569 120.400 -0.102 0.000 2.104 373 D HA -0.053 4.586 4.640 -0.001 0.000 0.194 373 D C 2.172 178.419 176.300 -0.089 0.000 0.994 373 D CA 0.927 54.868 54.000 -0.098 0.000 0.830 373 D CB -0.381 40.344 40.800 -0.125 0.000 0.959 373 D HN 0.324 nan 8.370 nan 0.000 0.452 374 L N 0.463 121.625 121.223 -0.101 0.000 2.083 374 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 374 L C 2.650 179.483 176.870 -0.061 0.000 1.083 374 L CA 1.020 55.806 54.840 -0.090 0.000 0.752 374 L CB -0.214 41.782 42.059 -0.105 0.000 0.899 374 L HN -0.066 nan 8.230 nan 0.000 0.433 375 R N -0.942 119.526 120.500 -0.054 0.000 2.115 375 R HA -0.097 4.242 4.340 -0.001 0.000 0.230 375 R C 2.279 178.568 176.300 -0.019 0.000 1.111 375 R CA 0.988 57.070 56.100 -0.031 0.000 0.976 375 R CB -0.189 30.092 30.300 -0.030 0.000 0.870 375 R HN 0.280 nan 8.270 nan 0.000 0.445 376 M N 0.337 119.920 119.600 -0.029 0.000 2.132 376 M HA -0.114 4.365 4.480 -0.001 0.000 0.263 376 M C 2.296 178.592 176.300 -0.007 0.000 1.065 376 M CA 1.492 56.780 55.300 -0.019 0.000 1.122 376 M CB -0.567 32.015 32.600 -0.030 0.000 1.365 376 M HN 0.127 nan 8.290 nan 0.000 0.411 377 I N -0.249 120.311 120.570 -0.018 0.000 2.226 377 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 377 I C 2.500 178.635 176.117 0.030 0.000 1.100 377 I CA 1.348 62.644 61.300 -0.006 0.000 1.374 377 I CB -0.770 37.205 38.000 -0.041 0.000 1.057 377 I HN 0.328 nan 8.210 nan 0.000 0.413 378 G N 0.344 109.156 108.800 0.019 0.000 2.453 378 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.215 378 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.215 378 G C 1.850 176.808 174.900 0.097 0.000 1.201 378 G CA 0.846 45.980 45.100 0.057 0.000 0.784 378 G HN 0.487 nan 8.290 nan 0.000 0.545 379 A N -0.269 122.585 122.820 0.057 0.000 1.908 379 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 379 A C 2.583 180.197 177.584 0.049 0.000 1.181 379 A CA 1.943 54.011 52.037 0.051 0.000 0.627 379 A CB -1.223 17.793 19.000 0.026 0.000 0.818 379 A HN 0.544 nan 8.150 nan 0.000 0.445 380 C N -1.032 118.295 119.300 0.044 0.000 2.432 380 C HA -0.099 4.360 4.460 -0.001 0.000 0.280 380 C C 2.580 177.595 174.990 0.042 0.000 1.353 380 C CA 1.189 60.226 59.018 0.032 0.000 1.766 380 C CB -1.528 26.225 27.740 0.022 0.000 1.924 380 C HN 0.745 nan 8.230 nan 0.000 0.509 381 H N 0.470 119.534 119.070 -0.011 0.000 2.423 381 H HA -0.066 4.490 4.556 -0.001 0.000 0.297 381 H C 2.224 177.554 175.328 0.003 0.000 1.075 381 H CA 1.649 57.679 56.048 -0.030 0.000 1.342 381 H CB -0.124 29.579 29.762 -0.098 0.000 1.395 381 H HN 0.528 nan 8.280 nan 0.000 0.530 382 A N 0.239 123.029 122.820 -0.050 0.000 1.972 382 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 382 A C 2.715 180.302 177.584 0.005 0.000 1.169 382 A CA 1.614 53.640 52.037 -0.018 0.000 0.635 382 A CB -0.567 18.470 19.000 0.062 0.000 0.810 382 A HN 0.465 nan 8.150 nan 0.000 0.446 383 S N -0.412 115.282 115.700 -0.009 0.000 2.338 383 S HA -0.114 4.355 4.470 -0.001 0.000 0.218 383 S C 2.148 176.754 174.600 0.010 0.000 1.032 383 S CA 1.033 59.236 58.200 0.006 0.000 0.999 383 S CB -0.320 62.875 63.200 -0.008 0.000 0.905 383 S HN 0.529 nan 8.310 nan 0.000 0.439 384 R N 0.785 121.268 120.500 -0.028 0.000 2.117 384 R HA -0.072 4.268 4.340 -0.001 0.000 0.243 384 R C 1.887 178.208 176.300 0.035 0.000 1.143 384 R CA 1.126 57.234 56.100 0.013 0.000 0.968 384 R CB -1.315 28.980 30.300 -0.008 0.000 0.863 384 R HN 0.469 nan 8.270 nan 0.000 0.444 385 F N 1.388 121.183 119.950 -0.258 0.000 2.134 385 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 385 F C 2.156 177.951 175.800 -0.008 0.000 1.097 385 F CA 1.191 59.088 58.000 -0.173 0.000 1.264 385 F CB -0.281 38.523 39.000 -0.327 0.000 1.001 385 F HN -0.107 nan 8.300 nan 0.000 0.479 386 L N -0.780 120.462 121.223 0.031 0.000 2.046 386 L HA -0.258 4.082 4.340 -0.001 0.000 0.208 386 L C 2.508 179.342 176.870 -0.059 0.000 1.077 386 L CA 1.787 56.605 54.840 -0.037 0.000 0.747 386 L CB -0.976 41.105 42.059 0.038 0.000 0.896 386 L HN 0.204 nan 8.230 nan 0.000 0.432 387 H N -0.199 118.817 119.070 -0.090 0.000 2.421 387 H HA -0.144 4.411 4.556 -0.001 0.000 0.298 387 H C 2.229 177.495 175.328 -0.104 0.000 1.087 387 H CA 1.648 57.648 56.048 -0.081 0.000 1.330 387 H CB 0.057 29.788 29.762 -0.053 0.000 1.388 387 H HN 0.166 nan 8.280 nan 0.000 0.526 388 M N -0.186 119.333 119.600 -0.135 0.000 2.175 388 M HA -0.114 4.366 4.480 -0.001 0.000 0.264 388 M C 2.093 178.359 176.300 -0.057 0.000 1.063 388 M CA 1.487 56.687 55.300 -0.168 0.000 1.119 388 M CB 0.029 32.629 32.600 -0.001 0.000 1.377 388 M HN 0.170 nan 8.290 nan 0.000 0.415 389 K N -0.330 119.935 120.400 -0.225 0.000 2.211 389 K HA -0.067 4.252 4.320 -0.001 0.000 0.203 389 K C 1.814 178.236 176.600 -0.296 0.000 1.050 389 K CA 0.863 56.885 56.287 -0.442 0.000 0.945 389 K CB 0.008 32.155 32.500 -0.588 0.000 0.732 389 K HN 0.177 nan 8.250 nan 0.000 0.451 390 V N 1.507 121.274 119.914 -0.245 0.000 2.346 390 V HA -0.145 3.974 4.120 -0.001 0.000 0.244 390 V C 1.752 177.715 176.094 -0.217 0.000 1.037 390 V CA 1.576 63.754 62.300 -0.203 0.000 1.029 390 V CB -0.137 31.586 31.823 -0.168 0.000 0.663 390 V HN 0.271 nan 8.190 nan 0.000 0.454 391 E N -1.211 118.799 120.200 -0.316 0.000 2.478 391 E HA 0.045 4.394 4.350 -0.001 0.000 0.194 391 E C 0.224 176.682 176.600 -0.238 0.000 1.045 391 E CA 0.147 56.370 56.400 -0.296 0.000 0.868 391 E CB 0.223 29.658 29.700 -0.442 0.000 0.885 391 E HN 0.507 nan 8.360 nan 0.000 0.505 392 C N 1.216 120.392 119.300 -0.207 0.000 2.561 392 C HA 0.410 4.869 4.460 -0.001 0.000 0.319 392 C C -2.404 172.622 174.990 0.061 0.000 1.198 392 C CA -1.933 56.992 59.018 -0.155 0.000 1.665 392 C CB 1.403 28.827 27.740 -0.526 0.000 2.258 392 C HN 0.071 nan 8.230 nan 0.000 0.493 393 P HA 0.098 nan 4.420 nan 0.000 0.265 393 P C 0.754 178.207 177.300 0.254 0.000 1.193 393 P CA 0.578 63.751 63.100 0.122 0.000 0.765 393 P CB 0.472 32.241 31.700 0.115 0.000 0.823 394 T N 1.452 116.077 114.554 0.118 0.000 2.833 394 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 394 T C 1.225 176.089 174.700 0.274 0.000 1.054 394 T CA 1.423 63.583 62.100 0.101 0.000 1.135 394 T CB -0.397 68.449 68.868 -0.037 0.000 0.869 394 T HN 0.502 nan 8.240 nan 0.000 0.466 395 E N 1.035 121.361 120.200 0.210 0.000 2.267 395 E HA 0.000 4.350 4.350 -0.001 0.000 0.197 395 E C 1.766 178.518 176.600 0.254 0.000 0.998 395 E CA 0.563 57.079 56.400 0.194 0.000 0.830 395 E CB -0.419 29.358 29.700 0.127 0.000 0.751 395 E HN 0.462 nan 8.360 nan 0.000 0.491 396 L N -0.456 120.985 121.223 0.362 0.000 2.554 396 L HA 0.085 4.424 4.340 -0.001 0.000 0.226 396 L C -0.029 177.044 176.870 0.339 0.000 1.137 396 L CA -0.216 54.823 54.840 0.332 0.000 0.863 396 L CB 0.091 42.405 42.059 0.426 0.000 0.985 396 L HN 0.034 nan 8.230 nan 0.000 0.451 397 F N 1.111 121.259 119.950 0.330 0.000 2.375 397 F HA 0.321 4.847 4.527 -0.001 0.000 0.362 397 F C -1.853 174.149 175.800 0.336 0.000 1.129 397 F CA -2.871 55.395 58.000 0.444 0.000 1.154 397 F CB -0.048 39.210 39.000 0.431 0.000 1.205 397 F HN -0.247 nan 8.300 nan 0.000 0.513 398 P HA 0.083 nan 4.420 nan 0.000 0.269 398 P C -1.998 175.514 177.300 0.353 0.000 1.215 398 P CA -0.918 62.359 63.100 0.295 0.000 0.780 398 P CB 0.487 32.293 31.700 0.176 0.000 0.898 399 P HA -0.190 nan 4.420 nan 0.000 0.213 399 P C 1.477 178.894 177.300 0.195 0.000 1.170 399 P CA 0.985 64.200 63.100 0.193 0.000 0.902 399 P CB -0.196 31.580 31.700 0.126 0.000 0.789 400 L N -1.584 119.744 121.223 0.174 0.000 2.042 400 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 400 L C 2.263 179.257 176.870 0.207 0.000 1.076 400 L CA 1.756 56.679 54.840 0.139 0.000 0.749 400 L CB -1.587 40.537 42.059 0.108 0.000 0.893 400 L HN -0.129 nan 8.230 nan 0.000 0.432 401 F N -0.305 119.735 119.950 0.151 0.000 2.091 401 F HA -0.274 4.252 4.527 -0.001 0.000 0.299 401 F C 2.164 178.171 175.800 0.345 0.000 1.103 401 F CA 1.884 60.055 58.000 0.284 0.000 1.228 401 F CB -0.613 38.608 39.000 0.368 0.000 0.984 401 F HN 0.074 nan 8.300 nan 0.000 0.477 402 L N -0.229 121.206 121.223 0.352 0.000 2.027 402 L HA -0.196 4.144 4.340 -0.001 0.000 0.206 402 L C 2.444 179.360 176.870 0.076 0.000 1.074 402 L CA 1.666 56.662 54.840 0.261 0.000 0.745 402 L CB -0.790 41.431 42.059 0.270 0.000 0.898 402 L HN 0.127 nan 8.230 nan 0.000 0.433 403 E N -0.331 119.896 120.200 0.045 0.000 2.085 403 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 403 E C 2.238 178.757 176.600 -0.136 0.000 0.994 403 E CA 1.407 57.793 56.400 -0.023 0.000 0.801 403 E CB -0.122 29.574 29.700 -0.006 0.000 0.743 403 E HN 0.271 nan 8.360 nan 0.000 0.453 404 V N 0.089 119.845 119.914 -0.264 0.000 2.667 404 V HA -0.173 3.946 4.120 -0.001 0.000 0.252 404 V C 1.431 177.048 176.094 -0.796 0.000 1.065 404 V CA 1.530 63.500 62.300 -0.550 0.000 1.083 404 V CB -0.296 31.062 31.823 -0.774 0.000 0.692 404 V HN 0.219 nan 8.190 nan 0.000 0.468 405 F N -1.213 118.494 119.950 -0.405 0.000 2.706 405 F HA 0.312 4.839 4.527 -0.001 0.000 0.308 405 F C 1.342 176.808 175.800 -0.557 0.000 1.095 405 F CA -0.225 57.350 58.000 -0.708 0.000 1.244 405 F CB 0.552 38.606 39.000 -1.577 0.000 1.063 405 F HN 0.070 nan 8.300 nan 0.000 0.582 406 E N 0.321 120.451 120.200 -0.117 0.000 2.602 406 E HA 0.044 4.393 4.350 -0.001 0.000 0.255 406 E C -0.179 176.447 176.600 0.045 0.000 1.268 406 E CA -0.180 56.283 56.400 0.105 0.000 1.007 406 E CB 0.353 30.146 29.700 0.156 0.000 1.208 406 E HN 0.043 nan 8.360 nan 0.000 0.584 407 D N 0.608 121.045 120.400 0.062 0.000 2.835 407 D HA -0.165 4.474 4.640 -0.001 0.000 0.230 407 D C -0.654 175.667 176.300 0.035 0.000 1.130 407 D CA 0.975 54.996 54.000 0.035 0.000 0.738 407 D CB -0.792 40.017 40.800 0.015 0.000 1.090 407 D HN 0.365 nan 8.370 nan 0.000 0.433 408 Q N 0.000 119.834 119.800 0.057 0.000 2.315 408 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 408 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 408 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 408 Q HN 0.000 nan 8.270 nan 0.000 0.481