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 1cau_1_B DATA FIRST_RESID 241 DATA SEQUENCE TLSSQDKPFN LRSRDPIYSN NYGKLYEITP EKNSQLRDLD ILLNCLQMNE DATA SEQUENCE GALFVPHYNS RATVILVANE GRAEVELVGL EQQQQQGLES MQLRRYAATL DATA SEQUENCE SEGDIIVIPS SFPVALKAAS DLNMVGIGVN AENNERNFLA GHKENVIRQI DATA SEQUENCE PRQVSDLTFP GSGEEVEELL ENQKESYFVD GQPR 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 241 T HA 0.000 nan 4.350 nan 0.000 0.228 241 T C 0.000 174.700 174.700 0.000 0.000 1.109 241 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 241 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 242 L N 1.931 123.159 121.223 0.008 0.000 2.302 242 L HA 0.701 5.039 4.340 -0.004 0.000 0.285 242 L C 0.215 177.099 176.870 0.023 0.000 1.090 242 L CA -0.406 54.445 54.840 0.019 0.000 0.866 242 L CB 0.478 42.550 42.059 0.022 0.000 1.244 242 L HN 0.396 nan 8.230 nan 0.000 0.435 243 S N 1.559 117.268 115.700 0.015 0.000 3.361 243 S HA 0.185 4.653 4.470 -0.004 0.000 0.246 243 S C 0.599 175.211 174.600 0.021 0.000 1.237 243 S CA 0.187 58.396 58.200 0.015 0.000 1.240 243 S CB -1.269 61.936 63.200 0.008 0.000 1.154 243 S HN 0.897 nan 8.310 nan 0.000 0.461 244 S N 0.185 115.904 115.700 0.032 0.000 2.535 244 S HA 0.730 5.198 4.470 -0.004 0.000 0.272 244 S C -1.150 173.487 174.600 0.061 0.000 1.149 244 S CA -0.625 57.597 58.200 0.036 0.000 0.888 244 S CB 2.051 65.267 63.200 0.026 0.000 1.110 244 S HN 0.314 nan 8.310 nan 0.000 0.463 245 Q N 0.845 120.685 119.800 0.067 0.000 2.721 245 Q HA 0.508 4.846 4.340 -0.004 0.000 0.359 245 Q C -2.103 173.942 176.000 0.075 0.000 0.707 245 Q CA -0.379 55.495 55.803 0.118 0.000 0.900 245 Q CB 0.919 29.784 28.738 0.211 0.000 1.200 245 Q HN 0.946 nan 8.270 nan 0.000 0.504 246 D N 0.368 120.845 120.400 0.130 0.000 7.535 246 D HA -0.033 4.604 4.640 -0.004 0.000 0.259 246 D C -1.125 175.034 176.300 -0.235 0.000 2.071 246 D CA 1.440 55.409 54.000 -0.052 0.000 1.897 246 D CB 0.091 40.901 40.800 0.017 0.000 0.821 246 D HN 0.439 nan 8.370 nan 0.000 0.521 247 K N 0.993 121.055 120.400 -0.563 0.000 5.403 247 K HA 0.287 4.604 4.320 -0.004 0.000 0.733 247 K C -2.901 173.194 176.600 -0.841 0.000 0.909 247 K CA -0.660 55.337 56.287 -0.484 0.000 1.033 247 K CB -0.165 32.157 32.500 -0.297 0.000 2.000 247 K HN 0.077 nan 8.250 nan 0.000 0.987 248 P HA 0.302 nan 4.420 nan 0.000 0.251 248 P C -0.973 176.194 177.300 -0.221 0.000 1.718 248 P CA -0.179 62.700 63.100 -0.368 0.000 1.119 248 P CB -0.355 31.252 31.700 -0.156 0.000 1.762 249 F N -0.014 119.931 119.950 -0.008 0.000 2.375 249 F HA 0.407 4.932 4.527 -0.004 0.000 0.313 249 F C 0.817 176.610 175.800 -0.012 0.000 1.176 249 F CA -1.865 56.129 58.000 -0.010 0.000 1.142 249 F CB -0.678 38.316 39.000 -0.010 0.000 1.275 249 F HN 0.035 nan 8.300 nan 0.000 0.544 250 N N 0.542 119.395 118.700 0.255 0.000 2.354 250 N HA 0.532 5.269 4.740 -0.004 0.000 0.246 250 N C -0.731 174.833 175.510 0.090 0.000 1.285 250 N CA -0.493 52.635 53.050 0.129 0.000 0.925 250 N CB 0.433 38.955 38.487 0.058 0.000 1.174 250 N HN 0.773 nan 8.380 nan 0.000 0.478 251 L N -3.474 117.774 121.223 0.042 0.000 2.466 251 L HA 0.664 5.002 4.340 -0.004 0.000 0.258 251 L C 0.376 177.231 176.870 -0.025 0.000 0.973 251 L CA -0.940 53.900 54.840 0.000 0.000 0.826 251 L CB 2.717 44.798 42.059 0.037 0.000 1.372 251 L HN 0.549 nan 8.230 nan 0.000 0.409 252 R N 1.532 121.999 120.500 -0.055 0.000 2.977 252 R HA 0.478 4.815 4.340 -0.004 0.000 0.161 252 R C -0.834 175.398 176.300 -0.113 0.000 0.805 252 R CA 0.849 56.904 56.100 -0.076 0.000 1.044 252 R CB 0.774 31.023 30.300 -0.084 0.000 1.433 252 R HN 1.157 nan 8.270 nan 0.000 0.570 253 S N 0.188 115.804 115.700 -0.140 0.000 2.852 253 S HA 0.219 4.687 4.470 -0.004 0.000 0.302 253 S C -0.949 173.521 174.600 -0.216 0.000 0.615 253 S CA -0.953 57.128 58.200 -0.199 0.000 0.649 253 S CB 0.479 63.489 63.200 -0.316 0.000 0.887 253 S HN 0.274 nan 8.310 nan 0.000 0.603 254 R N 1.398 121.852 120.500 -0.076 0.000 1.799 254 R HA 0.395 4.733 4.340 -0.004 0.000 0.119 254 R C -0.533 175.856 176.300 0.149 0.000 1.882 254 R CA -0.458 55.638 56.100 -0.006 0.000 1.770 254 R CB -0.483 29.810 30.300 -0.012 0.000 1.326 254 R HN 0.709 nan 8.270 nan 0.000 0.521 255 D N 3.264 123.741 120.400 0.129 0.000 2.358 255 D HA 0.158 4.795 4.640 -0.004 0.000 0.258 255 D C -2.029 174.350 176.300 0.132 0.000 1.223 255 D CA -1.231 52.855 54.000 0.144 0.000 0.886 255 D CB 0.692 41.524 40.800 0.052 0.000 1.120 255 D HN 0.086 nan 8.370 nan 0.000 0.482 256 P HA -0.038 nan 4.420 nan 0.000 0.267 256 P C 0.960 178.121 177.300 -0.232 0.000 1.195 256 P CA 0.079 62.913 63.100 -0.443 0.000 0.773 256 P CB 0.633 31.899 31.700 -0.723 0.000 0.837 257 I N -2.170 118.216 120.570 -0.307 0.000 3.854 257 I HA 0.209 4.376 4.170 -0.004 0.000 0.312 257 I C -0.128 175.770 176.117 -0.365 0.000 1.273 257 I CA 0.303 61.399 61.300 -0.341 0.000 1.298 257 I CB -0.183 37.544 38.000 -0.455 0.000 1.071 257 I HN 0.032 nan 8.210 nan 0.000 0.428 258 Y N 1.534 121.752 120.300 -0.137 0.000 2.421 258 Y HA 0.752 5.299 4.550 -0.005 0.000 0.339 258 Y C -0.272 175.661 175.900 0.056 0.000 0.996 258 Y CA -1.803 56.281 58.100 -0.027 0.000 1.046 258 Y CB 1.595 39.973 38.460 -0.136 0.000 1.226 258 Y HN 0.157 nan 8.280 nan 0.000 0.445 259 S N 2.031 117.898 115.700 0.278 0.000 2.542 259 S HA 0.830 5.298 4.470 -0.004 0.000 0.276 259 S C -1.158 173.518 174.600 0.127 0.000 1.148 259 S CA -0.748 57.506 58.200 0.090 0.000 0.886 259 S CB 1.899 65.060 63.200 -0.065 0.000 1.109 259 S HN 1.008 nan 8.310 nan 0.000 0.458 260 N N 0.637 119.382 118.700 0.075 0.000 3.547 260 N HA 0.369 5.107 4.740 -0.004 0.000 0.347 260 N C -0.531 174.988 175.510 0.015 0.000 1.533 260 N CA -1.096 52.009 53.050 0.092 0.000 0.848 260 N CB -0.181 38.425 38.487 0.199 0.000 2.112 260 N HN 0.345 nan 8.380 nan 0.000 0.527 261 N N -0.835 117.862 118.700 -0.006 0.000 2.550 261 N HA -0.014 4.723 4.740 -0.004 0.000 0.186 261 N C -0.180 175.081 175.510 -0.416 0.000 1.110 261 N CA 1.013 53.904 53.050 -0.265 0.000 0.912 261 N CB -0.229 38.009 38.487 -0.415 0.000 0.968 261 N HN 0.473 nan 8.380 nan 0.000 0.448 262 Y N -0.629 119.640 120.300 -0.051 0.000 2.527 262 Y HA 0.516 5.064 4.550 -0.004 0.000 0.247 262 Y C 1.341 177.074 175.900 -0.278 0.000 1.138 262 Y CA -0.643 57.409 58.100 -0.080 0.000 1.228 262 Y CB 0.741 39.219 38.460 0.030 0.000 1.252 262 Y HN -0.054 nan 8.280 nan 0.000 0.531 263 G N 0.085 108.713 108.800 -0.288 0.000 2.347 263 G HA2 0.427 4.384 3.960 -0.004 0.000 0.303 263 G HA3 0.427 4.384 3.960 -0.004 0.000 0.303 263 G C -1.835 172.527 174.900 -0.897 0.000 1.481 263 G CA -1.328 43.298 45.100 -0.789 0.000 0.914 263 G HN -0.070 nan 8.290 nan 0.000 0.638 264 K N -0.802 119.141 120.400 -0.762 0.000 2.426 264 K HA 0.788 5.105 4.320 -0.004 0.000 0.251 264 K C -1.212 175.183 176.600 -0.341 0.000 0.941 264 K CA -0.768 55.242 56.287 -0.461 0.000 0.808 264 K CB 2.672 34.915 32.500 -0.428 0.000 1.265 264 K HN 0.568 nan 8.250 nan 0.000 0.432 265 L N 2.875 123.990 121.223 -0.181 0.000 2.415 265 L HA 0.459 4.796 4.340 -0.004 0.000 0.268 265 L C -1.832 174.897 176.870 -0.235 0.000 0.984 265 L CA -0.328 54.459 54.840 -0.089 0.000 0.853 265 L CB 0.566 42.707 42.059 0.136 0.000 1.215 265 L HN 0.521 nan 8.230 nan 0.000 0.419 266 Y N 3.087 123.353 120.300 -0.056 0.000 2.304 266 Y HA 0.587 5.134 4.550 -0.005 0.000 0.328 266 Y C 0.305 176.165 175.900 -0.067 0.000 1.123 266 Y CA -0.106 57.953 58.100 -0.068 0.000 1.218 266 Y CB 1.245 39.678 38.460 -0.045 0.000 1.207 266 Y HN 0.600 nan 8.280 nan 0.000 0.495 267 E N 3.977 124.219 120.200 0.070 0.000 2.307 267 E HA 0.498 4.845 4.350 -0.004 0.000 0.280 267 E C -1.912 174.695 176.600 0.013 0.000 0.900 267 E CA -0.409 56.003 56.400 0.019 0.000 0.790 267 E CB 1.097 30.771 29.700 -0.042 0.000 1.261 267 E HN 0.642 nan 8.360 nan 0.000 0.405 268 I N 3.133 123.714 120.570 0.018 0.000 2.474 268 I HA 0.443 4.611 4.170 -0.004 0.000 0.294 268 I C -0.166 175.957 176.117 0.011 0.000 1.005 268 I CA -0.685 60.622 61.300 0.012 0.000 1.113 268 I CB 2.159 40.166 38.000 0.012 0.000 1.289 268 I HN 0.444 nan 8.210 nan 0.000 0.436 269 T N 5.081 119.640 114.554 0.009 0.000 2.930 269 T HA 0.328 4.676 4.350 -0.004 0.000 0.290 269 T C -2.013 172.695 174.700 0.013 0.000 1.052 269 T CA -1.385 60.721 62.100 0.009 0.000 1.017 269 T CB 2.019 70.890 68.868 0.005 0.000 1.137 269 T HN 0.316 nan 8.240 nan 0.000 0.511 270 P HA -0.067 nan 4.420 nan 0.000 0.219 270 P C 0.978 178.286 177.300 0.014 0.000 1.146 270 P CA 1.089 64.197 63.100 0.013 0.000 0.808 270 P CB 0.389 32.095 31.700 0.010 0.000 0.779 271 E N 0.493 120.700 120.200 0.012 0.000 1.993 271 E HA -0.168 4.180 4.350 -0.004 0.000 0.198 271 E C 1.915 178.524 176.600 0.015 0.000 0.999 271 E CA 1.120 57.528 56.400 0.012 0.000 0.850 271 E CB -0.646 29.060 29.700 0.010 0.000 0.796 271 E HN 0.083 nan 8.360 nan 0.000 0.482 272 K N 0.945 121.353 120.400 0.013 0.000 2.589 272 K HA -0.163 4.155 4.320 -0.004 0.000 0.195 272 K C -0.335 176.278 176.600 0.022 0.000 1.042 272 K CA 0.688 56.983 56.287 0.014 0.000 0.940 272 K CB -0.190 32.315 32.500 0.008 0.000 0.776 272 K HN 0.059 nan 8.250 nan 0.000 0.487 273 N N -0.567 118.149 118.700 0.027 0.000 2.405 273 N HA -0.006 4.731 4.740 -0.004 0.000 0.274 273 N C 0.252 175.788 175.510 0.043 0.000 1.170 273 N CA 0.173 53.247 53.050 0.041 0.000 0.848 273 N CB 1.778 40.289 38.487 0.040 0.000 1.629 273 N HN -0.031 nan 8.380 nan 0.000 0.481 274 S N 2.677 118.413 115.700 0.061 0.000 2.343 274 S HA -0.235 4.232 4.470 -0.004 0.000 0.219 274 S C 1.286 175.900 174.600 0.024 0.000 1.033 274 S CA 1.529 59.757 58.200 0.047 0.000 1.014 274 S CB -0.513 62.728 63.200 0.068 0.000 0.915 274 S HN 0.744 nan 8.310 nan 0.000 0.435 275 Q N 0.518 120.337 119.800 0.032 0.000 2.123 275 Q HA 0.128 4.466 4.340 -0.004 0.000 0.199 275 Q C 2.114 178.122 176.000 0.012 0.000 0.966 275 Q CA 0.704 56.514 55.803 0.013 0.000 0.845 275 Q CB -0.410 28.333 28.738 0.009 0.000 0.907 275 Q HN 0.328 nan 8.270 nan 0.000 0.439 276 L N 1.228 122.463 121.223 0.020 0.000 2.005 276 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 276 L C 2.400 179.277 176.870 0.011 0.000 1.072 276 L CA 1.629 56.478 54.840 0.015 0.000 0.744 276 L CB -1.230 40.840 42.059 0.018 0.000 0.895 276 L HN 0.244 nan 8.230 nan 0.000 0.433 277 R N 0.026 120.534 120.500 0.013 0.000 2.227 277 R HA -0.292 4.046 4.340 -0.004 0.000 0.259 277 R C 1.742 178.045 176.300 0.005 0.000 1.139 277 R CA 2.546 58.651 56.100 0.010 0.000 0.969 277 R CB -0.291 30.016 30.300 0.012 0.000 0.903 277 R HN 0.417 nan 8.270 nan 0.000 0.452 278 D N -0.338 120.063 120.400 0.002 0.000 2.162 278 D HA -0.088 4.550 4.640 -0.004 0.000 0.203 278 D C 1.730 178.030 176.300 -0.001 0.000 0.967 278 D CA 0.552 54.551 54.000 -0.002 0.000 0.840 278 D CB -0.070 40.727 40.800 -0.006 0.000 0.972 278 D HN 0.133 nan 8.370 nan 0.000 0.482 279 L N 0.466 121.689 121.223 0.000 0.000 2.141 279 L HA -0.053 4.285 4.340 -0.004 0.000 0.209 279 L C 0.639 177.510 176.870 0.001 0.000 1.094 279 L CA 1.308 56.148 54.840 0.000 0.000 0.763 279 L CB -0.953 41.107 42.059 0.002 0.000 0.908 279 L HN 0.113 nan 8.230 nan 0.000 0.437 280 D N -1.366 119.036 120.400 0.003 0.000 3.068 280 D HA -0.228 4.409 4.640 -0.004 0.000 0.218 280 D C 0.145 176.448 176.300 0.005 0.000 1.145 280 D CA 0.420 54.422 54.000 0.004 0.000 0.896 280 D CB -1.030 39.772 40.800 0.002 0.000 1.105 280 D HN 0.201 nan 8.370 nan 0.000 0.423 281 I N 0.553 121.126 120.570 0.006 0.000 2.525 281 I HA 0.446 4.614 4.170 -0.004 0.000 0.301 281 I C 0.900 177.023 176.117 0.010 0.000 0.992 281 I CA -1.036 60.268 61.300 0.007 0.000 1.162 281 I CB 1.382 39.386 38.000 0.006 0.000 1.332 281 I HN 0.078 nan 8.210 nan 0.000 0.458 282 L N 4.862 126.093 121.223 0.013 0.000 2.260 282 L HA 0.841 5.179 4.340 -0.004 0.000 0.265 282 L C -1.226 175.656 176.870 0.020 0.000 1.015 282 L CA -0.686 54.163 54.840 0.016 0.000 0.826 282 L CB 1.432 43.500 42.059 0.015 0.000 1.373 282 L HN 0.418 nan 8.230 nan 0.000 0.450 283 L N 0.574 121.811 121.223 0.024 0.000 2.469 283 L HA 0.647 4.985 4.340 -0.004 0.000 0.256 283 L C -1.496 175.399 176.870 0.041 0.000 1.006 283 L CA -0.463 54.395 54.840 0.030 0.000 0.832 283 L CB 2.430 44.503 42.059 0.023 0.000 1.421 283 L HN 1.081 nan 8.230 nan 0.000 0.410 284 N N -0.206 118.528 118.700 0.056 0.000 2.825 284 N HA 0.512 5.249 4.740 -0.004 0.000 0.253 284 N C -1.715 173.852 175.510 0.095 0.000 1.426 284 N CA -0.620 52.477 53.050 0.078 0.000 0.851 284 N CB 1.784 40.321 38.487 0.083 0.000 1.470 284 N HN 0.482 nan 8.380 nan 0.000 0.517 285 C N 0.886 120.267 119.300 0.136 0.000 2.369 285 C HA 0.625 5.083 4.460 -0.004 0.000 0.322 285 C C -0.722 174.364 174.990 0.159 0.000 1.258 285 C CA -0.713 58.395 59.018 0.150 0.000 1.487 285 C CB -0.253 27.592 27.740 0.175 0.000 2.165 285 C HN 0.684 nan 8.230 nan 0.000 0.483 286 L N 5.018 126.313 121.223 0.120 0.000 2.287 286 L HA 0.503 4.841 4.340 -0.004 0.000 0.287 286 L C -0.570 176.314 176.870 0.024 0.000 1.022 286 L CA 0.025 54.912 54.840 0.080 0.000 0.814 286 L CB 1.355 43.502 42.059 0.145 0.000 1.217 286 L HN 0.744 nan 8.230 nan 0.000 0.420 287 Q N 5.317 125.072 119.800 -0.074 0.000 2.397 287 Q HA 0.502 4.839 4.340 -0.004 0.000 0.260 287 Q C -1.304 174.563 176.000 -0.222 0.000 1.002 287 Q CA -0.174 55.578 55.803 -0.085 0.000 0.716 287 Q CB 2.362 31.084 28.738 -0.026 0.000 1.258 287 Q HN 0.597 nan 8.270 nan 0.000 0.477 288 M N 1.198 120.709 119.600 -0.149 0.000 2.602 288 M HA 0.473 4.950 4.480 -0.004 0.000 0.312 288 M C -0.645 175.628 176.300 -0.044 0.000 1.181 288 M CA -0.865 54.341 55.300 -0.158 0.000 0.910 288 M CB 1.848 34.421 32.600 -0.046 0.000 1.723 288 M HN 0.330 nan 8.290 nan 0.000 0.459 289 N N 1.678 120.373 118.700 -0.008 0.000 2.499 289 N HA 0.112 4.849 4.740 -0.004 0.000 0.281 289 N C -0.771 174.781 175.510 0.070 0.000 1.098 289 N CA -0.363 52.699 53.050 0.020 0.000 0.979 289 N CB 1.155 39.638 38.487 -0.007 0.000 1.121 289 N HN 0.670 nan 8.380 nan 0.000 0.466 290 E N 0.575 120.807 120.200 0.054 0.000 2.966 290 E HA -0.065 4.282 4.350 -0.004 0.000 0.254 290 E C 0.768 177.425 176.600 0.095 0.000 0.923 290 E CA 0.971 57.411 56.400 0.067 0.000 0.960 290 E CB -0.165 29.563 29.700 0.047 0.000 0.901 290 E HN 0.810 nan 8.360 nan 0.000 0.525 291 G N 2.228 111.090 108.800 0.103 0.000 2.141 291 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.242 291 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.242 291 G C 0.073 175.060 174.900 0.145 0.000 0.982 291 G CA 0.006 45.174 45.100 0.113 0.000 0.662 291 G HN 0.882 nan 8.290 nan 0.000 0.527 292 A N -0.462 122.461 122.820 0.171 0.000 2.306 292 A HA 0.864 5.181 4.320 -0.004 0.000 0.314 292 A C -0.346 177.351 177.584 0.189 0.000 1.164 292 A CA -0.495 51.657 52.037 0.191 0.000 0.822 292 A CB 1.531 20.702 19.000 0.285 0.000 1.130 292 A HN 1.388 nan 8.150 nan 0.000 0.496 293 L N 2.354 123.675 121.223 0.164 0.000 2.333 293 L HA 0.592 4.930 4.340 -0.004 0.000 0.280 293 L C -1.335 175.736 176.870 0.335 0.000 1.004 293 L CA -0.640 54.328 54.840 0.213 0.000 0.820 293 L CB 1.228 43.354 42.059 0.111 0.000 1.247 293 L HN 0.587 nan 8.230 nan 0.000 0.416 294 F N 6.728 126.809 119.950 0.219 0.000 2.377 294 F HA 0.346 4.870 4.527 -0.004 0.000 0.360 294 F C 0.370 176.265 175.800 0.159 0.000 1.147 294 F CA -1.184 56.913 58.000 0.162 0.000 1.170 294 F CB 0.427 39.593 39.000 0.275 0.000 1.339 294 F HN 0.398 nan 8.300 nan 0.000 0.552 295 V N 5.256 125.340 119.914 0.284 0.000 3.230 295 V HA 0.144 4.261 4.120 -0.004 0.000 0.302 295 V C -2.270 173.889 176.094 0.109 0.000 1.158 295 V CA -1.334 61.065 62.300 0.165 0.000 1.279 295 V CB -0.623 31.293 31.823 0.154 0.000 0.983 295 V HN 0.564 nan 8.190 nan 0.000 0.506 296 P HA 0.271 nan 4.420 nan 0.000 0.268 296 P C -0.573 176.650 177.300 -0.129 0.000 1.205 296 P CA 0.576 63.594 63.100 -0.136 0.000 0.771 296 P CB 0.209 31.856 31.700 -0.088 0.000 0.858 297 H N 0.507 119.409 119.070 -0.280 0.000 2.905 297 H HA 0.576 5.129 4.556 -0.005 0.000 0.280 297 H C -1.307 173.895 175.328 -0.210 0.000 1.445 297 H CA -0.807 54.974 56.048 -0.445 0.000 1.165 297 H CB 1.059 30.128 29.762 -1.155 0.000 1.857 297 H HN 0.515 nan 8.280 nan 0.000 0.567 298 Y N -0.879 119.326 120.300 -0.160 0.000 2.609 298 Y HA 0.504 5.051 4.550 -0.006 0.000 0.336 298 Y C -1.768 174.124 175.900 -0.013 0.000 1.129 298 Y CA -1.198 56.855 58.100 -0.078 0.000 1.040 298 Y CB 1.286 39.713 38.460 -0.055 0.000 1.310 298 Y HN 0.548 nan 8.280 nan 0.000 0.460 299 N N 1.431 120.203 118.700 0.120 0.000 2.408 299 N HA 0.185 4.923 4.740 -0.004 0.000 0.280 299 N C 0.294 175.892 175.510 0.146 0.000 1.002 299 N CA 0.140 53.215 53.050 0.042 0.000 0.907 299 N CB 2.125 40.644 38.487 0.054 0.000 1.161 299 N HN 0.897 nan 8.380 nan 0.000 0.488 300 S N 3.067 118.824 115.700 0.095 0.000 2.380 300 S HA -0.231 4.236 4.470 -0.004 0.000 0.229 300 S C 1.105 175.773 174.600 0.114 0.000 1.043 300 S CA 1.232 59.527 58.200 0.159 0.000 1.038 300 S CB -0.014 63.243 63.200 0.095 0.000 0.872 300 S HN 0.723 nan 8.310 nan 0.000 0.456 301 R N 0.093 120.633 120.500 0.067 0.000 2.591 301 R HA 0.523 4.861 4.340 -0.004 0.000 0.288 301 R C 0.093 176.406 176.300 0.020 0.000 0.947 301 R CA 0.350 56.476 56.100 0.042 0.000 1.085 301 R CB 0.460 30.780 30.300 0.033 0.000 1.618 301 R HN 0.300 nan 8.270 nan 0.000 0.524 302 A N 1.636 124.468 122.820 0.020 0.000 2.327 302 A HA 0.527 4.845 4.320 -0.004 0.000 0.283 302 A C -0.215 177.365 177.584 -0.006 0.000 1.127 302 A CA -0.090 51.951 52.037 0.007 0.000 0.810 302 A CB 0.685 19.692 19.000 0.012 0.000 1.066 302 A HN 0.088 nan 8.150 nan 0.000 0.492 303 T N 2.237 116.777 114.554 -0.024 0.000 2.743 303 T HA 0.420 4.767 4.350 -0.004 0.000 0.293 303 T C -0.165 174.519 174.700 -0.027 0.000 0.945 303 T CA -0.168 61.903 62.100 -0.047 0.000 1.030 303 T CB 0.725 69.540 68.868 -0.088 0.000 0.912 303 T HN 0.375 nan 8.240 nan 0.000 0.483 304 V N 5.813 125.716 119.914 -0.018 0.000 2.348 304 V HA 0.323 4.440 4.120 -0.004 0.000 0.270 304 V C 0.332 176.427 176.094 0.002 0.000 1.037 304 V CA -0.715 61.589 62.300 0.007 0.000 0.872 304 V CB 0.522 32.370 31.823 0.042 0.000 1.002 304 V HN 0.796 nan 8.190 nan 0.000 0.464 305 I N 6.270 126.843 120.570 0.004 0.000 2.347 305 I HA 0.231 4.398 4.170 -0.004 0.000 0.294 305 I C -0.022 176.111 176.117 0.027 0.000 1.090 305 I CA 0.144 61.447 61.300 0.005 0.000 1.314 305 I CB 0.387 38.386 38.000 -0.001 0.000 1.423 305 I HN 0.360 nan 8.210 nan 0.000 0.503 306 L N 7.589 128.834 121.223 0.037 0.000 2.259 306 L HA 0.381 4.718 4.340 -0.004 0.000 0.288 306 L C -0.385 176.517 176.870 0.052 0.000 1.051 306 L CA -0.564 54.312 54.840 0.060 0.000 0.824 306 L CB 1.366 43.474 42.059 0.082 0.000 1.206 306 L HN 0.332 nan 8.230 nan 0.000 0.429 307 V N 3.886 123.830 119.914 0.050 0.000 2.406 307 V HA 0.291 4.408 4.120 -0.004 0.000 0.272 307 V C 0.709 176.833 176.094 0.051 0.000 1.043 307 V CA -0.538 61.788 62.300 0.043 0.000 0.915 307 V CB 1.561 33.404 31.823 0.034 0.000 0.988 307 V HN 0.822 nan 8.190 nan 0.000 0.466 308 A N 4.480 127.330 122.820 0.050 0.000 2.457 308 A HA 0.177 4.495 4.320 -0.004 0.000 0.298 308 A C 1.232 178.842 177.584 0.043 0.000 1.288 308 A CA -0.068 52.001 52.037 0.053 0.000 0.956 308 A CB -0.411 18.620 19.000 0.052 0.000 1.135 308 A HN 0.899 nan 8.150 nan 0.000 0.535 309 N N 2.063 120.788 118.700 0.042 0.000 2.457 309 N HA -0.043 4.695 4.740 -0.004 0.000 0.180 309 N C -0.283 175.244 175.510 0.029 0.000 1.050 309 N CA 1.188 54.257 53.050 0.032 0.000 0.906 309 N CB 0.218 38.722 38.487 0.029 0.000 0.968 309 N HN 0.866 nan 8.380 nan 0.000 0.445 310 E N -1.817 118.403 120.200 0.034 0.000 2.584 310 E HA 0.403 4.750 4.350 -0.004 0.000 0.295 310 E C -0.520 176.102 176.600 0.036 0.000 1.109 310 E CA -0.567 55.851 56.400 0.031 0.000 0.900 310 E CB 0.855 30.569 29.700 0.024 0.000 1.195 310 E HN 0.112 nan 8.360 nan 0.000 0.433 311 G N 0.961 109.781 108.800 0.035 0.000 2.549 311 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.404 311 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.404 311 G C -1.224 173.703 174.900 0.045 0.000 1.292 311 G CA -0.440 44.683 45.100 0.039 0.000 0.935 311 G HN 0.607 nan 8.290 nan 0.000 0.512 312 R N -0.113 120.416 120.500 0.049 0.000 2.460 312 R HA 0.805 5.143 4.340 -0.004 0.000 0.303 312 R C 0.180 176.520 176.300 0.067 0.000 0.968 312 R CA 0.409 56.541 56.100 0.053 0.000 0.889 312 R CB 1.474 31.803 30.300 0.048 0.000 1.123 312 R HN 1.717 nan 8.270 nan 0.000 0.455 313 A N 3.289 126.152 122.820 0.073 0.000 2.330 313 A HA 0.478 4.795 4.320 -0.004 0.000 0.313 313 A C -1.057 176.578 177.584 0.086 0.000 1.124 313 A CA -0.732 51.359 52.037 0.090 0.000 0.774 313 A CB 0.886 19.949 19.000 0.104 0.000 1.198 313 A HN 0.783 nan 8.150 nan 0.000 0.465 314 E N 0.879 121.135 120.200 0.092 0.000 2.249 314 E HA 0.521 4.868 4.350 -0.004 0.000 0.280 314 E C -1.029 175.627 176.600 0.093 0.000 1.016 314 E CA -0.480 55.970 56.400 0.083 0.000 0.830 314 E CB 2.050 31.795 29.700 0.074 0.000 1.081 314 E HN 0.341 nan 8.360 nan 0.000 0.395 315 V N 3.242 123.205 119.914 0.083 0.000 2.709 315 V HA 0.208 4.326 4.120 -0.004 0.000 0.308 315 V C -0.706 175.433 176.094 0.075 0.000 1.062 315 V CA -0.757 61.593 62.300 0.084 0.000 0.901 315 V CB 1.958 33.833 31.823 0.087 0.000 1.003 315 V HN 0.658 nan 8.190 nan 0.000 0.425 316 E N 5.064 125.300 120.200 0.060 0.000 2.207 316 E HA 0.450 4.798 4.350 -0.004 0.000 0.250 316 E C -1.130 175.503 176.600 0.056 0.000 0.890 316 E CA -0.434 55.997 56.400 0.052 0.000 0.749 316 E CB 2.726 32.442 29.700 0.026 0.000 1.193 316 E HN 0.467 nan 8.360 nan 0.000 0.423 317 L N 3.694 124.992 121.223 0.124 0.000 2.325 317 L HA 0.478 4.816 4.340 -0.004 0.000 0.281 317 L C -1.052 175.966 176.870 0.246 0.000 1.004 317 L CA -0.750 54.202 54.840 0.185 0.000 0.823 317 L CB 1.160 43.351 42.059 0.221 0.000 1.236 317 L HN 0.233 nan 8.230 nan 0.000 0.415 318 V N 3.406 123.378 119.914 0.098 0.000 3.103 318 V HA 1.025 5.143 4.120 -0.004 0.000 0.318 318 V C 0.334 176.163 176.094 -0.443 0.000 1.114 318 V CA -0.163 62.094 62.300 -0.072 0.000 1.020 318 V CB 1.668 33.402 31.823 -0.149 0.000 1.085 318 V HN 0.961 nan 8.190 nan 0.000 0.446 319 G N 0.651 109.117 108.800 -0.557 0.000 2.339 319 G HA2 0.473 4.431 3.960 -0.004 0.000 0.302 319 G HA3 0.473 4.431 3.960 -0.004 0.000 0.302 319 G C -2.004 172.621 174.900 -0.457 0.000 1.425 319 G CA -0.716 43.763 45.100 -1.035 0.000 0.899 319 G HN 0.818 nan 8.290 nan 0.000 0.619 320 L N -1.550 119.451 121.223 -0.370 0.000 2.313 320 L HA 0.994 5.332 4.340 -0.004 0.000 0.268 320 L C 0.610 177.489 176.870 0.016 0.000 1.010 320 L CA -0.873 53.895 54.840 -0.120 0.000 0.814 320 L CB 1.975 43.972 42.059 -0.104 0.000 1.304 320 L HN 0.652 nan 8.230 nan 0.000 0.441 321 E N -1.762 118.506 120.200 0.113 0.000 2.701 321 E HA 0.116 4.463 4.350 -0.004 0.000 0.201 321 E C -0.549 176.118 176.600 0.112 0.000 0.961 321 E CA -0.179 56.344 56.400 0.205 0.000 1.659 321 E CB 0.619 30.465 29.700 0.245 0.000 1.970 321 E HN 0.508 nan 8.360 nan 0.000 1.021 322 Q N 1.385 121.231 119.800 0.076 0.000 2.400 322 Q HA 0.184 4.522 4.340 -0.004 0.000 0.255 322 Q C -0.129 175.887 176.000 0.027 0.000 1.008 322 Q CA -0.133 55.698 55.803 0.046 0.000 0.841 322 Q CB 1.825 30.588 28.738 0.042 0.000 1.220 322 Q HN 0.043 nan 8.270 nan 0.000 0.474 323 Q N 1.665 121.478 119.800 0.021 0.000 2.482 323 Q HA -0.075 4.262 4.340 -0.004 0.000 0.209 323 Q C 0.527 176.532 176.000 0.007 0.000 0.961 323 Q CA 0.924 56.733 55.803 0.010 0.000 0.945 323 Q CB 0.366 29.109 28.738 0.008 0.000 1.012 323 Q HN 0.360 nan 8.270 nan 0.000 0.515 324 Q N 0.003 119.810 119.800 0.011 0.000 2.408 324 Q HA 0.021 4.359 4.340 -0.004 0.000 0.214 324 Q C -0.450 175.553 176.000 0.005 0.000 0.957 324 Q CA 0.452 56.260 55.803 0.008 0.000 0.965 324 Q CB 0.218 28.962 28.738 0.011 0.000 0.991 324 Q HN 0.320 nan 8.270 nan 0.000 0.505 325 Q N -1.464 118.337 119.800 0.003 0.000 2.227 325 Q HA 0.155 4.493 4.340 -0.004 0.000 0.332 325 Q C 0.271 176.267 176.000 -0.006 0.000 0.878 325 Q CA -0.092 55.710 55.803 -0.002 0.000 1.120 325 Q CB 0.782 29.519 28.738 -0.002 0.000 1.315 325 Q HN 0.178 nan 8.270 nan 0.000 0.414 326 Q N -0.458 119.340 119.800 -0.004 0.000 2.376 326 Q HA -0.102 4.235 4.340 -0.004 0.000 0.211 326 Q C 0.545 176.540 176.000 -0.009 0.000 0.986 326 Q CA 1.422 57.222 55.803 -0.005 0.000 0.886 326 Q CB 0.045 28.781 28.738 -0.004 0.000 0.927 326 Q HN 0.436 nan 8.270 nan 0.000 0.457 327 G N 0.418 109.212 108.800 -0.011 0.000 4.464 327 G HA2 0.357 4.315 3.960 -0.004 0.000 0.297 327 G HA3 0.357 4.315 3.960 -0.004 0.000 0.297 327 G C 0.366 175.256 174.900 -0.017 0.000 1.342 327 G CA -0.396 44.696 45.100 -0.013 0.000 1.335 327 G HN 0.105 nan 8.290 nan 0.000 0.609 328 L N -0.311 120.900 121.223 -0.020 0.000 4.838 328 L HA -0.365 3.972 4.340 -0.004 0.000 0.053 328 L C 2.325 179.178 176.870 -0.029 0.000 3.590 328 L CA 2.854 57.678 54.840 -0.026 0.000 1.203 328 L CB -1.257 40.785 42.059 -0.029 0.000 3.194 328 L HN 0.407 nan 8.230 nan 0.000 0.976 329 E N 0.236 120.418 120.200 -0.030 0.000 2.136 329 E HA -0.226 4.121 4.350 -0.004 0.000 0.202 329 E C 1.836 178.418 176.600 -0.030 0.000 1.019 329 E CA 2.008 58.388 56.400 -0.033 0.000 0.819 329 E CB -0.472 29.211 29.700 -0.030 0.000 0.739 329 E HN 0.705 nan 8.360 nan 0.000 0.458 330 S N 0.826 116.512 115.700 -0.024 0.000 2.393 330 S HA -0.304 4.164 4.470 -0.004 0.000 0.235 330 S C 1.456 176.044 174.600 -0.020 0.000 1.061 330 S CA 1.794 59.983 58.200 -0.019 0.000 1.129 330 S CB -0.472 62.720 63.200 -0.013 0.000 1.011 330 S HN 0.388 nan 8.310 nan 0.000 0.436 331 M N 3.470 123.057 119.600 -0.021 0.000 3.396 331 M HA 0.196 4.673 4.480 -0.004 0.000 0.255 331 M C -0.424 175.853 176.300 -0.038 0.000 1.398 331 M CA -0.711 54.577 55.300 -0.021 0.000 1.554 331 M CB -0.026 32.569 32.600 -0.008 0.000 1.070 331 M HN 0.216 nan 8.290 nan 0.000 0.587 332 Q N 1.905 121.679 119.800 -0.043 0.000 2.492 332 Q HA 0.427 4.765 4.340 -0.004 0.000 0.238 332 Q C -0.447 175.507 176.000 -0.077 0.000 1.045 332 Q CA -0.365 55.402 55.803 -0.059 0.000 0.934 332 Q CB -0.055 28.649 28.738 -0.057 0.000 1.276 332 Q HN 0.740 nan 8.270 nan 0.000 0.521 333 L N -1.781 119.382 121.223 -0.100 0.000 2.416 333 L HA 0.691 5.029 4.340 -0.004 0.000 0.262 333 L C 0.098 176.869 176.870 -0.166 0.000 1.093 333 L CA -1.160 53.599 54.840 -0.135 0.000 0.801 333 L CB 0.853 42.821 42.059 -0.151 0.000 1.191 333 L HN 0.386 nan 8.230 nan 0.000 0.459 334 R N 0.857 121.224 120.500 -0.221 0.000 2.740 334 R HA 0.501 4.838 4.340 -0.004 0.000 0.282 334 R C -1.172 174.889 176.300 -0.397 0.000 0.969 334 R CA -0.972 54.905 56.100 -0.371 0.000 0.918 334 R CB 2.126 32.066 30.300 -0.601 0.000 1.175 334 R HN 0.736 nan 8.270 nan 0.000 0.464 335 R N 2.072 122.320 120.500 -0.421 0.000 2.320 335 R HA 0.259 4.597 4.340 -0.004 0.000 0.319 335 R C -1.426 174.683 176.300 -0.318 0.000 0.969 335 R CA -0.315 55.627 56.100 -0.264 0.000 0.857 335 R CB 0.194 30.407 30.300 -0.145 0.000 1.160 335 R HN 0.449 nan 8.270 nan 0.000 0.491 336 Y N 3.239 123.541 120.300 0.003 0.000 2.535 336 Y HA 0.524 5.072 4.550 -0.002 0.000 0.349 336 Y C 0.380 176.293 175.900 0.022 0.000 0.992 336 Y CA -0.290 57.823 58.100 0.023 0.000 1.248 336 Y CB 1.306 39.797 38.460 0.051 0.000 1.124 336 Y HN 0.697 nan 8.280 nan 0.000 0.520 337 A N 2.629 125.521 122.820 0.121 0.000 2.350 337 A HA 0.990 5.308 4.320 -0.004 0.000 0.324 337 A C -0.772 176.863 177.584 0.086 0.000 1.118 337 A CA -0.236 51.855 52.037 0.090 0.000 0.783 337 A CB 1.114 20.142 19.000 0.046 0.000 1.236 337 A HN 0.839 nan 8.150 nan 0.000 0.457 338 A N 0.854 123.722 122.820 0.080 0.000 2.599 338 A HA 0.724 5.041 4.320 -0.004 0.000 0.294 338 A C -0.578 177.045 177.584 0.065 0.000 1.055 338 A CA -0.398 51.681 52.037 0.070 0.000 0.683 338 A CB 0.729 19.774 19.000 0.075 0.000 1.278 338 A HN 0.912 nan 8.150 nan 0.000 0.412 339 T N 1.577 116.165 114.554 0.057 0.000 2.771 339 T HA 0.566 4.913 4.350 -0.004 0.000 0.281 339 T C -0.790 173.942 174.700 0.054 0.000 0.982 339 T CA -0.086 62.048 62.100 0.057 0.000 0.978 339 T CB 0.575 69.472 68.868 0.050 0.000 0.930 339 T HN 0.412 nan 8.240 nan 0.000 0.447 340 L N 4.034 125.292 121.223 0.058 0.000 2.272 340 L HA 0.428 4.765 4.340 -0.004 0.000 0.289 340 L C 0.781 177.680 176.870 0.049 0.000 1.032 340 L CA -0.127 54.744 54.840 0.052 0.000 0.810 340 L CB 1.294 43.388 42.059 0.057 0.000 1.205 340 L HN 0.770 nan 8.230 nan 0.000 0.422 341 S N 2.024 117.748 115.700 0.041 0.000 2.645 341 S HA 0.359 4.827 4.470 -0.004 0.000 0.266 341 S C -0.111 174.510 174.600 0.035 0.000 1.258 341 S CA -0.901 57.321 58.200 0.036 0.000 0.990 341 S CB 0.819 64.038 63.200 0.031 0.000 0.967 341 S HN 0.586 nan 8.310 nan 0.000 0.556 342 E N 0.324 120.544 120.200 0.032 0.000 2.351 342 E HA 0.357 4.705 4.350 -0.004 0.000 0.266 342 E C 0.873 177.488 176.600 0.026 0.000 1.031 342 E CA 0.403 56.821 56.400 0.030 0.000 0.911 342 E CB 0.016 29.734 29.700 0.029 0.000 0.986 342 E HN 1.127 nan 8.360 nan 0.000 0.446 343 G N 4.263 113.079 108.800 0.026 0.000 2.909 343 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.198 343 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.198 343 G C -0.240 174.674 174.900 0.024 0.000 1.124 343 G CA -0.104 45.010 45.100 0.023 0.000 0.796 343 G HN 0.604 nan 8.290 nan 0.000 0.489 344 D N 1.112 121.529 120.400 0.027 0.000 2.429 344 D HA 0.428 5.066 4.640 -0.004 0.000 0.233 344 D C 0.377 176.694 176.300 0.028 0.000 1.202 344 D CA 0.724 54.741 54.000 0.027 0.000 0.879 344 D CB 0.955 41.774 40.800 0.032 0.000 1.212 344 D HN 0.401 nan 8.370 nan 0.000 0.465 345 I N 0.754 121.337 120.570 0.023 0.000 2.608 345 I HA 0.461 4.628 4.170 -0.004 0.000 0.295 345 I C -0.398 175.728 176.117 0.015 0.000 1.049 345 I CA -0.730 60.582 61.300 0.020 0.000 1.063 345 I CB 2.149 40.156 38.000 0.011 0.000 1.248 345 I HN 0.229 nan 8.210 nan 0.000 0.424 346 I N 5.268 125.847 120.570 0.016 0.000 2.619 346 I HA 0.555 4.722 4.170 -0.004 0.000 0.292 346 I C -1.305 174.805 176.117 -0.012 0.000 1.100 346 I CA -0.634 60.668 61.300 0.003 0.000 1.043 346 I CB 1.746 39.757 38.000 0.019 0.000 1.239 346 I HN 0.219 nan 8.210 nan 0.000 0.420 347 V N 7.625 127.511 119.914 -0.047 0.000 2.539 347 V HA 0.444 4.562 4.120 -0.004 0.000 0.292 347 V C 0.025 176.062 176.094 -0.094 0.000 1.045 347 V CA -0.465 61.793 62.300 -0.069 0.000 0.945 347 V CB 1.480 33.246 31.823 -0.095 0.000 0.993 347 V HN 0.449 nan 8.190 nan 0.000 0.464 348 I N 5.510 126.030 120.570 -0.083 0.000 2.390 348 I HA 0.399 4.566 4.170 -0.004 0.000 0.283 348 I C -2.662 173.349 176.117 -0.176 0.000 1.016 348 I CA -2.039 59.201 61.300 -0.100 0.000 1.151 348 I CB 1.774 39.764 38.000 -0.016 0.000 1.293 348 I HN 0.387 nan 8.210 nan 0.000 0.458 349 P HA 0.196 nan 4.420 nan 0.000 0.286 349 P C 0.824 177.949 177.300 -0.292 0.000 1.269 349 P CA -0.285 62.554 63.100 -0.434 0.000 0.787 349 P CB 1.411 32.613 31.700 -0.829 0.000 0.920 350 S N 2.779 118.403 115.700 -0.125 0.000 2.225 350 S HA -0.331 4.136 4.470 -0.004 0.000 0.410 350 S C 1.539 176.203 174.600 0.107 0.000 1.068 350 S CA 2.440 60.641 58.200 0.002 0.000 2.275 350 S CB -2.319 60.891 63.200 0.017 0.000 1.740 350 S HN 0.542 nan 8.310 nan 0.000 0.508 351 S N 1.415 117.192 115.700 0.128 0.000 2.603 351 S HA 0.331 4.799 4.470 -0.004 0.000 0.220 351 S C -0.042 174.642 174.600 0.141 0.000 0.967 351 S CA -0.161 58.111 58.200 0.119 0.000 0.920 351 S CB -0.433 62.747 63.200 -0.033 0.000 0.773 351 S HN 0.378 nan 8.310 nan 0.000 0.529 352 F N 3.470 123.375 119.950 -0.074 0.000 2.506 352 F HA 0.323 4.850 4.527 -0.000 0.000 0.371 352 F C -2.183 173.578 175.800 -0.066 0.000 1.078 352 F CA -3.266 54.691 58.000 -0.072 0.000 1.195 352 F CB -0.485 38.492 39.000 -0.039 0.000 1.099 352 F HN -0.033 nan 8.300 nan 0.000 0.548 353 P HA 0.212 nan 4.420 nan 0.000 0.269 353 P C -0.618 176.632 177.300 -0.083 0.000 1.209 353 P CA 0.024 63.097 63.100 -0.044 0.000 0.776 353 P CB 1.268 32.925 31.700 -0.071 0.000 0.876 354 V N 1.210 120.965 119.914 -0.266 0.000 3.087 354 V HA 0.795 4.913 4.120 -0.004 0.000 0.306 354 V C -1.089 174.769 176.094 -0.393 0.000 1.187 354 V CA -0.593 61.555 62.300 -0.254 0.000 0.999 354 V CB 2.354 34.055 31.823 -0.203 0.000 1.049 354 V HN 0.772 nan 8.190 nan 0.000 0.431 355 A N 4.205 126.920 122.820 -0.175 0.000 2.574 355 A HA 0.989 5.306 4.320 -0.004 0.000 0.297 355 A C -1.773 175.836 177.584 0.041 0.000 1.062 355 A CA -0.480 51.505 52.037 -0.086 0.000 0.686 355 A CB 1.879 20.859 19.000 -0.034 0.000 1.285 355 A HN 1.693 nan 8.150 nan 0.000 0.403 356 L N -1.035 120.277 121.223 0.149 0.000 2.466 356 L HA 0.858 5.196 4.340 -0.004 0.000 0.258 356 L C -0.784 176.229 176.870 0.238 0.000 0.973 356 L CA -0.686 54.271 54.840 0.194 0.000 0.826 356 L CB 2.018 44.209 42.059 0.221 0.000 1.372 356 L HN 0.743 nan 8.230 nan 0.000 0.409 357 K N 2.242 122.749 120.400 0.179 0.000 2.270 357 K HA 0.889 5.207 4.320 -0.004 0.000 0.255 357 K C -0.940 175.750 176.600 0.149 0.000 0.936 357 K CA -0.527 55.859 56.287 0.165 0.000 0.809 357 K CB 2.098 34.670 32.500 0.119 0.000 1.131 357 K HN 1.000 nan 8.250 nan 0.000 0.427 358 A N 3.286 126.196 122.820 0.149 0.000 2.310 358 A HA 0.454 4.771 4.320 -0.004 0.000 0.300 358 A C 0.719 178.360 177.584 0.094 0.000 1.269 358 A CA -0.141 51.966 52.037 0.117 0.000 0.909 358 A CB 0.471 19.534 19.000 0.106 0.000 1.144 358 A HN 0.895 nan 8.150 nan 0.000 0.540 359 A N 2.327 125.196 122.820 0.081 0.000 2.235 359 A HA 0.426 4.743 4.320 -0.004 0.000 0.208 359 A C 1.039 178.656 177.584 0.056 0.000 1.172 359 A CA 1.044 53.120 52.037 0.066 0.000 0.786 359 A CB -0.369 18.666 19.000 0.060 0.000 0.804 359 A HN 1.934 nan 8.150 nan 0.000 0.479 360 S N -0.867 114.867 115.700 0.056 0.000 2.565 360 S HA 0.375 4.842 4.470 -0.004 0.000 0.274 360 S C -1.858 172.769 174.600 0.046 0.000 1.144 360 S CA -0.863 57.365 58.200 0.046 0.000 0.849 360 S CB 0.211 63.435 63.200 0.039 0.000 1.103 360 S HN 0.054 nan 8.310 nan 0.000 0.455 361 D N 1.025 121.446 120.400 0.034 0.000 2.730 361 D HA 0.292 4.930 4.640 -0.004 0.000 0.225 361 D C -0.430 175.889 176.300 0.031 0.000 1.107 361 D CA 0.854 54.870 54.000 0.026 0.000 0.837 361 D CB 0.051 40.859 40.800 0.014 0.000 1.171 361 D HN 0.494 nan 8.370 nan 0.000 0.498 362 L N 2.833 124.074 121.223 0.030 0.000 2.385 362 L HA 0.464 4.802 4.340 -0.004 0.000 0.273 362 L C -1.180 175.710 176.870 0.034 0.000 0.990 362 L CA -0.669 54.197 54.840 0.042 0.000 0.821 362 L CB 1.859 43.957 42.059 0.064 0.000 1.279 362 L HN 0.296 nan 8.230 nan 0.000 0.412 363 N N 5.226 123.951 118.700 0.042 0.000 2.531 363 N HA 0.566 5.303 4.740 -0.004 0.000 0.268 363 N C -1.525 174.020 175.510 0.057 0.000 1.023 363 N CA -0.325 52.751 53.050 0.043 0.000 0.896 363 N CB 0.928 39.434 38.487 0.032 0.000 1.233 363 N HN 0.539 nan 8.380 nan 0.000 0.512 364 M N 2.431 122.076 119.600 0.075 0.000 2.336 364 M HA 0.450 4.927 4.480 -0.004 0.000 0.342 364 M C -0.577 175.772 176.300 0.082 0.000 1.128 364 M CA -1.261 54.091 55.300 0.086 0.000 1.016 364 M CB 1.933 34.604 32.600 0.119 0.000 1.665 364 M HN 0.062 nan 8.290 nan 0.000 0.445 365 V N 1.318 121.272 119.914 0.068 0.000 2.407 365 V HA 0.775 4.892 4.120 -0.004 0.000 0.278 365 V C 0.433 176.566 176.094 0.065 0.000 1.037 365 V CA -0.617 61.718 62.300 0.058 0.000 0.900 365 V CB 0.919 32.765 31.823 0.039 0.000 0.983 365 V HN 1.024 nan 8.190 nan 0.000 0.459 366 G N 4.425 113.266 108.800 0.069 0.000 2.609 366 G HA2 0.748 4.706 3.960 -0.004 0.000 0.308 366 G HA3 0.748 4.706 3.960 -0.004 0.000 0.308 366 G C -1.130 173.800 174.900 0.051 0.000 1.369 366 G CA -0.578 44.564 45.100 0.070 0.000 0.958 366 G HN 0.654 nan 8.290 nan 0.000 0.499 367 I N 1.970 122.563 120.570 0.038 0.000 2.382 367 I HA 0.490 4.657 4.170 -0.004 0.000 0.285 367 I C 0.606 176.735 176.117 0.020 0.000 1.007 367 I CA -0.634 60.681 61.300 0.025 0.000 1.142 367 I CB 2.269 40.279 38.000 0.017 0.000 1.289 367 I HN 0.486 nan 8.210 nan 0.000 0.453 368 G N 6.024 114.836 108.800 0.019 0.000 2.384 368 G HA2 0.586 4.543 3.960 -0.004 0.000 0.316 368 G HA3 0.586 4.543 3.960 -0.004 0.000 0.316 368 G C -0.020 174.883 174.900 0.005 0.000 1.160 368 G CA -0.598 44.510 45.100 0.013 0.000 0.936 368 G HN 0.517 nan 8.290 nan 0.000 0.455 369 V N 1.403 121.315 119.914 -0.003 0.000 3.264 369 V HA 0.411 4.528 4.120 -0.004 0.000 0.304 369 V C 1.313 177.405 176.094 -0.005 0.000 1.086 369 V CA -0.511 61.785 62.300 -0.006 0.000 1.090 369 V CB 0.924 32.738 31.823 -0.015 0.000 1.112 369 V HN 0.924 nan 8.190 nan 0.000 0.472 370 N N -0.064 118.634 118.700 -0.004 0.000 2.701 370 N HA -0.275 4.463 4.740 -0.004 0.000 0.250 370 N C 1.046 176.559 175.510 0.004 0.000 1.046 370 N CA 0.724 53.774 53.050 -0.001 0.000 0.733 370 N CB -0.619 37.865 38.487 -0.005 0.000 0.973 370 N HN 1.239 nan 8.380 nan 0.000 0.541 371 A N 0.120 122.943 122.820 0.006 0.000 2.239 371 A HA -0.069 4.248 4.320 -0.004 0.000 0.209 371 A C 0.832 178.422 177.584 0.010 0.000 1.171 371 A CA 0.628 52.671 52.037 0.009 0.000 0.768 371 A CB -0.049 18.956 19.000 0.010 0.000 0.790 371 A HN 0.653 nan 8.150 nan 0.000 0.478 372 E N 0.691 120.897 120.200 0.010 0.000 2.344 372 E HA 0.089 4.436 4.350 -0.004 0.000 0.270 372 E C 0.281 176.889 176.600 0.013 0.000 1.021 372 E CA -0.257 56.149 56.400 0.011 0.000 0.887 372 E CB 0.005 29.711 29.700 0.010 0.000 0.997 372 E HN 0.376 nan 8.360 nan 0.000 0.429 373 N N 2.627 121.335 118.700 0.013 0.000 2.714 373 N HA -0.293 4.445 4.740 -0.004 0.000 0.250 373 N C -0.977 174.544 175.510 0.017 0.000 1.117 373 N CA 0.882 53.942 53.050 0.015 0.000 0.719 373 N CB -1.160 37.337 38.487 0.017 0.000 1.081 373 N HN 0.680 nan 8.380 nan 0.000 0.557 374 N N 1.563 120.272 118.700 0.015 0.000 2.470 374 N HA 0.061 4.798 4.740 -0.004 0.000 0.268 374 N C -0.599 174.917 175.510 0.008 0.000 1.136 374 N CA 0.135 53.195 53.050 0.015 0.000 0.961 374 N CB 0.607 39.103 38.487 0.014 0.000 1.067 374 N HN 0.137 nan 8.380 nan 0.000 0.468 375 E N 2.605 122.806 120.200 0.002 0.000 2.195 375 E HA 0.365 4.713 4.350 -0.004 0.000 0.271 375 E C -0.648 175.906 176.600 -0.077 0.000 0.923 375 E CA -0.913 55.479 56.400 -0.014 0.000 0.790 375 E CB 1.834 31.533 29.700 -0.000 0.000 1.155 375 E HN 0.466 nan 8.360 nan 0.000 0.402 376 R N 1.897 122.350 120.500 -0.078 0.000 2.265 376 R HA 0.280 4.618 4.340 -0.004 0.000 0.319 376 R C -0.739 175.380 176.300 -0.301 0.000 1.006 376 R CA -0.582 55.387 56.100 -0.219 0.000 0.880 376 R CB 0.681 30.880 30.300 -0.169 0.000 1.077 376 R HN 0.431 nan 8.270 nan 0.000 0.454 377 N N 3.391 121.731 118.700 -0.601 0.000 2.446 377 N HA 0.232 4.970 4.740 -0.004 0.000 0.265 377 N C -1.119 174.138 175.510 -0.422 0.000 0.975 377 N CA -0.270 52.482 53.050 -0.497 0.000 0.928 377 N CB 0.968 39.006 38.487 -0.748 0.000 1.160 377 N HN 0.275 nan 8.380 nan 0.000 0.495 378 F N 1.327 121.221 119.950 -0.094 0.000 2.384 378 F HA 0.238 4.764 4.527 -0.002 0.000 0.338 378 F C 1.297 177.090 175.800 -0.011 0.000 1.103 378 F CA -0.682 57.303 58.000 -0.026 0.000 1.157 378 F CB 1.046 40.033 39.000 -0.022 0.000 1.167 378 F HN 0.277 nan 8.300 nan 0.000 0.529 379 L N 2.550 123.865 121.223 0.154 0.000 2.693 379 L HA 0.465 4.803 4.340 -0.004 0.000 0.235 379 L C 0.504 177.415 176.870 0.067 0.000 1.127 379 L CA 0.011 54.913 54.840 0.104 0.000 0.914 379 L CB -1.020 41.094 42.059 0.092 0.000 1.193 379 L HN 0.677 nan 8.230 nan 0.000 0.502 380 A N -2.462 120.405 122.820 0.079 0.000 2.588 380 A HA 0.804 5.121 4.320 -0.004 0.000 0.290 380 A C 0.118 177.696 177.584 -0.010 0.000 1.136 380 A CA -0.095 51.955 52.037 0.021 0.000 0.681 380 A CB 0.619 19.633 19.000 0.023 0.000 1.282 380 A HN 0.377 nan 8.150 nan 0.000 0.421 381 G N -0.906 107.859 108.800 -0.058 0.000 2.698 381 G HA2 -0.036 3.921 3.960 -0.004 0.000 0.225 381 G HA3 -0.036 3.921 3.960 -0.004 0.000 0.225 381 G C 0.303 175.126 174.900 -0.127 0.000 1.345 381 G CA 0.498 45.528 45.100 -0.116 0.000 0.871 381 G HN 1.535 nan 8.290 nan 0.000 0.540 382 H N 0.785 119.719 119.070 -0.226 0.000 2.639 382 H HA 0.214 4.768 4.556 -0.004 0.000 0.267 382 H C 0.852 176.054 175.328 -0.211 0.000 0.958 382 H CA 1.242 57.177 56.048 -0.188 0.000 1.221 382 H CB 0.265 29.937 29.762 -0.149 0.000 1.446 382 H HN 0.339 nan 8.280 nan 0.000 0.512 383 K N 1.003 121.227 120.400 -0.293 0.000 2.208 383 K HA 0.117 4.434 4.320 -0.004 0.000 0.247 383 K C 0.122 176.630 176.600 -0.154 0.000 0.953 383 K CA -0.503 55.639 56.287 -0.240 0.000 0.837 383 K CB 2.353 34.679 32.500 -0.290 0.000 1.131 383 K HN -0.015 nan 8.250 nan 0.000 0.431 384 E N 0.147 120.367 120.200 0.033 0.000 3.146 384 E HA -0.254 4.093 4.350 -0.004 0.000 0.277 384 E C -0.257 176.430 176.600 0.145 0.000 1.003 384 E CA 0.708 57.200 56.400 0.153 0.000 0.861 384 E CB -0.909 29.002 29.700 0.353 0.000 1.436 384 E HN 0.479 nan 8.360 nan 0.000 0.455 385 N N 0.310 119.030 118.700 0.033 0.000 2.405 385 N HA 0.052 4.790 4.740 -0.004 0.000 0.260 385 N C 0.805 176.322 175.510 0.011 0.000 1.152 385 N CA 0.293 53.359 53.050 0.028 0.000 0.948 385 N CB 1.264 39.719 38.487 -0.053 0.000 1.111 385 N HN -0.006 nan 8.380 nan 0.000 0.485 386 V N 5.423 125.367 119.914 0.049 0.000 2.453 386 V HA -0.163 3.955 4.120 -0.004 0.000 0.247 386 V C 2.177 178.299 176.094 0.046 0.000 1.048 386 V CA 0.924 63.255 62.300 0.052 0.000 1.049 386 V CB -0.384 31.484 31.823 0.074 0.000 0.672 386 V HN 0.663 nan 8.190 nan 0.000 0.457 387 I N -0.103 120.494 120.570 0.045 0.000 2.069 387 I HA -0.319 3.848 4.170 -0.004 0.000 0.237 387 I C 2.519 178.627 176.117 -0.014 0.000 1.053 387 I CA 1.898 63.218 61.300 0.033 0.000 1.311 387 I CB -1.288 36.709 38.000 -0.005 0.000 1.030 387 I HN 0.268 nan 8.210 nan 0.000 0.398 388 R N 0.498 120.963 120.500 -0.059 0.000 2.350 388 R HA -0.202 4.136 4.340 -0.004 0.000 0.246 388 R C 1.865 178.132 176.300 -0.056 0.000 1.182 388 R CA 0.998 57.045 56.100 -0.089 0.000 1.030 388 R CB -0.089 30.124 30.300 -0.145 0.000 0.861 388 R HN 0.558 nan 8.270 nan 0.000 0.483 389 Q N -0.224 119.562 119.800 -0.023 0.000 2.360 389 Q HA 0.136 4.474 4.340 -0.004 0.000 0.202 389 Q C 0.312 176.319 176.000 0.013 0.000 0.915 389 Q CA 0.285 56.086 55.803 -0.003 0.000 0.943 389 Q CB 0.482 29.226 28.738 0.011 0.000 1.064 389 Q HN 0.338 nan 8.270 nan 0.000 0.511 390 I N 3.640 124.220 120.570 0.017 0.000 2.416 390 I HA 0.090 4.258 4.170 -0.004 0.000 0.288 390 I C -1.984 174.147 176.117 0.023 0.000 1.051 390 I CA -1.901 59.421 61.300 0.036 0.000 1.375 390 I CB 0.884 38.928 38.000 0.074 0.000 1.407 390 I HN -0.173 nan 8.210 nan 0.000 0.516 391 P HA 0.007 nan 4.420 nan 0.000 0.264 391 P C 0.643 177.958 177.300 0.025 0.000 1.193 391 P CA -0.072 63.041 63.100 0.022 0.000 0.763 391 P CB 0.529 32.243 31.700 0.023 0.000 0.810 392 R N 3.319 123.828 120.500 0.014 0.000 2.227 392 R HA -0.317 4.021 4.340 -0.004 0.000 0.259 392 R C 1.712 178.027 176.300 0.025 0.000 1.139 392 R CA 2.430 58.537 56.100 0.013 0.000 0.969 392 R CB -0.362 29.942 30.300 0.006 0.000 0.903 392 R HN 0.404 nan 8.270 nan 0.000 0.452 393 Q N -0.426 119.390 119.800 0.027 0.000 2.403 393 Q HA 0.044 4.382 4.340 -0.004 0.000 0.203 393 Q C 1.367 177.392 176.000 0.043 0.000 0.932 393 Q CA 0.558 56.379 55.803 0.031 0.000 0.945 393 Q CB 0.517 29.268 28.738 0.022 0.000 1.045 393 Q HN 0.299 nan 8.270 nan 0.000 0.511 394 V N -0.705 119.240 119.914 0.052 0.000 2.331 394 V HA -0.135 3.982 4.120 -0.004 0.000 0.242 394 V C 1.999 178.162 176.094 0.114 0.000 1.034 394 V CA 1.596 63.936 62.300 0.067 0.000 1.027 394 V CB -0.491 31.368 31.823 0.060 0.000 0.667 394 V HN 0.354 nan 8.190 nan 0.000 0.457 395 S N -0.009 115.774 115.700 0.138 0.000 2.368 395 S HA -0.323 4.145 4.470 -0.004 0.000 0.226 395 S C 1.796 176.550 174.600 0.258 0.000 1.044 395 S CA 1.902 60.247 58.200 0.241 0.000 1.062 395 S CB -0.657 62.586 63.200 0.072 0.000 0.931 395 S HN 0.606 nan 8.310 nan 0.000 0.440 396 D N 1.034 121.510 120.400 0.127 0.000 2.242 396 D HA -0.183 4.455 4.640 -0.004 0.000 0.190 396 D C 1.657 178.011 176.300 0.090 0.000 1.012 396 D CA 1.528 55.582 54.000 0.091 0.000 0.875 396 D CB -0.159 40.672 40.800 0.052 0.000 0.922 396 D HN 0.370 nan 8.370 nan 0.000 0.448 397 L N -0.412 120.856 121.223 0.075 0.000 2.463 397 L HA 0.027 4.364 4.340 -0.004 0.000 0.219 397 L C 2.439 179.302 176.870 -0.010 0.000 1.088 397 L CA 0.351 55.209 54.840 0.030 0.000 0.849 397 L CB 0.038 42.105 42.059 0.013 0.000 1.012 397 L HN -0.143 nan 8.230 nan 0.000 0.468 398 T N -0.303 114.261 114.554 0.017 0.000 2.896 398 T HA 0.079 4.426 4.350 -0.004 0.000 0.263 398 T C 0.360 174.758 174.700 -0.503 0.000 1.050 398 T CA 0.981 62.955 62.100 -0.210 0.000 1.140 398 T CB -0.054 68.752 68.868 -0.103 0.000 0.877 398 T HN -0.082 nan 8.240 nan 0.000 0.457 399 F N 1.154 121.099 119.950 -0.009 0.000 2.541 399 F HA 0.493 5.017 4.527 -0.004 0.000 0.331 399 F C -2.207 173.587 175.800 -0.009 0.000 1.057 399 F CA -2.782 55.212 58.000 -0.010 0.000 0.975 399 F CB 0.513 39.508 39.000 -0.009 0.000 1.246 399 F HN -0.221 nan 8.300 nan 0.000 0.484 400 P HA 0.454 nan 4.420 nan 0.000 0.279 400 P C -0.206 177.175 177.300 0.135 0.000 1.239 400 P CA -0.057 63.104 63.100 0.102 0.000 0.789 400 P CB 0.920 32.666 31.700 0.077 0.000 0.933 401 G N 1.240 110.092 108.800 0.085 0.000 2.479 401 G HA2 0.217 4.175 3.960 -0.004 0.000 0.686 401 G HA3 0.217 4.175 3.960 -0.004 0.000 0.686 401 G C -0.809 174.127 174.900 0.060 0.000 1.295 401 G CA -0.266 44.873 45.100 0.065 0.000 0.922 401 G HN 0.794 nan 8.290 nan 0.000 0.582 402 S N -0.655 115.062 115.700 0.028 0.000 2.607 402 S HA 0.767 5.235 4.470 -0.004 0.000 0.303 402 S C 1.637 176.238 174.600 0.001 0.000 1.086 402 S CA 0.426 58.638 58.200 0.020 0.000 0.995 402 S CB 1.629 64.836 63.200 0.011 0.000 1.084 402 S HN 2.326 nan 8.310 nan 0.000 0.507 403 G N 1.011 109.814 108.800 0.006 0.000 2.514 403 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.217 403 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.217 403 G C 1.068 175.955 174.900 -0.022 0.000 1.198 403 G CA 1.153 46.249 45.100 -0.008 0.000 0.780 403 G HN 0.873 nan 8.290 nan 0.000 0.565 404 E N 0.123 120.315 120.200 -0.013 0.000 2.086 404 E HA -0.247 4.101 4.350 -0.004 0.000 0.205 404 E C 2.400 178.984 176.600 -0.025 0.000 1.027 404 E CA 1.535 57.926 56.400 -0.015 0.000 0.830 404 E CB -0.189 29.506 29.700 -0.008 0.000 0.751 404 E HN 0.548 nan 8.360 nan 0.000 0.456 405 E N -0.088 120.096 120.200 -0.026 0.000 2.097 405 E HA -0.190 4.158 4.350 -0.004 0.000 0.196 405 E C 2.006 178.568 176.600 -0.065 0.000 1.000 405 E CA 1.328 57.707 56.400 -0.035 0.000 0.804 405 E CB 0.147 29.833 29.700 -0.024 0.000 0.740 405 E HN 0.054 nan 8.360 nan 0.000 0.454 406 V N 1.215 121.075 119.914 -0.091 0.000 2.407 406 V HA -0.167 3.951 4.120 -0.004 0.000 0.245 406 V C 2.023 178.043 176.094 -0.123 0.000 1.041 406 V CA 1.604 63.809 62.300 -0.159 0.000 1.040 406 V CB -0.470 31.200 31.823 -0.255 0.000 0.671 406 V HN 0.254 nan 8.190 nan 0.000 0.455 407 E N 0.451 120.603 120.200 -0.081 0.000 2.118 407 E HA -0.271 4.076 4.350 -0.004 0.000 0.195 407 E C 1.930 178.501 176.600 -0.048 0.000 0.992 407 E CA 1.290 57.654 56.400 -0.060 0.000 0.804 407 E CB -0.290 29.390 29.700 -0.033 0.000 0.741 407 E HN 0.739 nan 8.360 nan 0.000 0.458 408 E N 0.845 121.019 120.200 -0.043 0.000 2.002 408 E HA -0.236 4.111 4.350 -0.004 0.000 0.213 408 E C 2.255 178.832 176.600 -0.038 0.000 1.024 408 E CA 1.549 57.930 56.400 -0.032 0.000 0.876 408 E CB -0.226 29.456 29.700 -0.029 0.000 0.799 408 E HN 0.159 nan 8.360 nan 0.000 0.497 409 L N 1.050 122.241 121.223 -0.053 0.000 2.054 409 L HA -0.264 4.073 4.340 -0.004 0.000 0.220 409 L C 2.242 179.077 176.870 -0.058 0.000 1.081 409 L CA 2.037 56.843 54.840 -0.057 0.000 0.780 409 L CB -0.760 41.259 42.059 -0.066 0.000 0.893 409 L HN 0.302 nan 8.230 nan 0.000 0.438 410 L N -0.947 120.228 121.223 -0.080 0.000 2.131 410 L HA -0.141 4.196 4.340 -0.004 0.000 0.210 410 L C 2.455 179.306 176.870 -0.032 0.000 1.092 410 L CA 1.198 55.990 54.840 -0.079 0.000 0.759 410 L CB -0.721 41.265 42.059 -0.121 0.000 0.903 410 L HN 0.308 nan 8.230 nan 0.000 0.435 411 E N 0.259 120.459 120.200 0.001 0.000 2.418 411 E HA -0.120 4.228 4.350 -0.004 0.000 0.197 411 E C 1.588 178.226 176.600 0.063 0.000 1.026 411 E CA 0.284 56.733 56.400 0.082 0.000 0.862 411 E CB -0.126 29.617 29.700 0.072 0.000 0.799 411 E HN 0.271 nan 8.360 nan 0.000 0.518 412 N N 0.339 119.049 118.700 0.016 0.000 2.573 412 N HA -0.093 4.644 4.740 -0.004 0.000 0.187 412 N C -0.095 175.415 175.510 -0.000 0.000 1.107 412 N CA 0.403 53.453 53.050 0.001 0.000 0.918 412 N CB 0.105 38.585 38.487 -0.012 0.000 0.966 412 N HN 0.059 nan 8.380 nan 0.000 0.448 413 Q N 0.313 120.121 119.800 0.013 0.000 2.348 413 Q HA 0.246 4.583 4.340 -0.004 0.000 0.265 413 Q C 0.150 176.162 176.000 0.021 0.000 0.998 413 Q CA -0.334 55.468 55.803 -0.001 0.000 0.831 413 Q CB 1.137 29.861 28.738 -0.023 0.000 1.251 413 Q HN -0.050 nan 8.270 nan 0.000 0.456 414 K N 1.946 122.334 120.400 -0.020 0.000 2.141 414 K HA 0.176 4.494 4.320 -0.004 0.000 0.202 414 K C 0.341 176.901 176.600 -0.066 0.000 1.045 414 K CA 0.403 56.662 56.287 -0.046 0.000 0.971 414 K CB 0.009 32.483 32.500 -0.044 0.000 0.795 414 K HN 0.429 nan 8.250 nan 0.000 0.459 415 E N 0.097 120.251 120.200 -0.078 0.000 2.766 415 E HA 0.108 4.455 4.350 -0.004 0.000 0.261 415 E C 0.716 177.181 176.600 -0.225 0.000 1.427 415 E CA 0.421 56.748 56.400 -0.121 0.000 1.085 415 E CB 0.545 30.192 29.700 -0.088 0.000 1.074 415 E HN 0.051 nan 8.360 nan 0.000 0.651 416 S N -2.085 113.401 115.700 -0.357 0.000 3.056 416 S HA 0.144 4.612 4.470 -0.004 0.000 0.255 416 S C 0.563 174.533 174.600 -1.049 0.000 1.079 416 S CA -0.172 57.575 58.200 -0.755 0.000 0.810 416 S CB 0.110 62.696 63.200 -1.025 0.000 0.810 416 S HN 0.485 nan 8.310 nan 0.000 0.477 417 Y N -0.474 119.525 120.300 -0.501 0.000 2.652 417 Y HA 0.529 5.077 4.550 -0.003 0.000 0.275 417 Y C -0.045 175.439 175.900 -0.692 0.000 1.133 417 Y CA -0.774 56.805 58.100 -0.869 0.000 1.246 417 Y CB 0.277 37.917 38.460 -1.367 0.000 1.334 417 Y HN 0.080 nan 8.280 nan 0.000 0.493 418 F N -0.258 119.722 119.950 0.050 0.000 2.470 418 F HA 0.683 5.208 4.527 -0.005 0.000 0.329 418 F C -0.258 175.426 175.800 -0.194 0.000 1.072 418 F CA -1.643 56.361 58.000 0.007 0.000 0.989 418 F CB 1.677 40.687 39.000 0.017 0.000 1.193 418 F HN -0.479 nan 8.300 nan 0.000 0.481 419 V N 0.918 120.738 119.914 -0.156 0.000 3.023 419 V HA 0.141 4.258 4.120 -0.004 0.000 0.294 419 V C -1.094 174.667 176.094 -0.555 0.000 1.324 419 V CA -1.161 60.860 62.300 -0.466 0.000 0.979 419 V CB 2.290 34.008 31.823 -0.175 0.000 1.093 419 V HN 0.740 nan 8.190 nan 0.000 0.434 420 D N 2.271 122.252 120.400 -0.698 0.000 2.533 420 D HA 0.205 4.842 4.640 -0.004 0.000 0.236 420 D C 0.302 176.563 176.300 -0.064 0.000 1.137 420 D CA 0.958 54.819 54.000 -0.232 0.000 0.867 420 D CB 1.640 42.444 40.800 0.006 0.000 1.170 420 D HN 0.781 nan 8.370 nan 0.000 0.474 421 G N 2.422 111.240 108.800 0.030 0.000 2.412 421 G HA2 0.515 4.472 3.960 -0.004 0.000 0.318 421 G HA3 0.515 4.472 3.960 -0.004 0.000 0.318 421 G C -0.804 174.126 174.900 0.050 0.000 1.146 421 G CA -0.353 44.773 45.100 0.043 0.000 0.882 421 G HN 0.583 nan 8.290 nan 0.000 0.501 422 Q N 0.684 120.508 119.800 0.039 0.000 2.898 422 Q HA 0.198 4.535 4.340 -0.004 0.000 0.228 422 Q C -2.763 173.253 176.000 0.027 0.000 1.012 422 Q CA -0.837 54.987 55.803 0.036 0.000 0.972 422 Q CB 1.277 30.037 28.738 0.037 0.000 2.038 422 Q HN 0.553 nan 8.270 nan 0.000 0.497 423 P HA 0.711 nan 4.420 nan 0.000 0.339 423 P C -1.274 176.036 177.300 0.016 0.000 1.229 423 P CA -0.421 62.691 63.100 0.020 0.000 0.786 423 P CB 0.837 32.550 31.700 0.022 0.000 1.800 424 R N 0.000 120.509 120.500 0.015 0.000 2.786 424 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 424 R CA 0.000 56.107 56.100 0.012 0.000 0.921 424 R CB 0.000 30.306 30.300 0.010 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535