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 1cax_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 0.000 174.716 174.700 0.027 0.000 1.109 241 T CA 0.000 62.112 62.100 0.020 0.000 1.349 241 T CB 0.000 68.879 68.868 0.018 0.000 0.612 242 L N -1.897 119.348 121.223 0.037 0.000 2.565 242 L HA 0.803 5.143 4.340 0.001 0.000 0.261 242 L C 0.601 177.492 176.870 0.036 0.000 0.932 242 L CA -1.081 53.780 54.840 0.034 0.000 0.878 242 L CB 1.393 43.473 42.059 0.035 0.000 1.333 242 L HN -0.215 nan 8.230 nan 0.000 0.409 243 S N 1.232 116.947 115.700 0.024 0.000 2.436 243 S HA -0.068 4.403 4.470 0.001 0.000 0.215 243 S C 0.844 175.459 174.600 0.025 0.000 1.047 243 S CA 1.430 59.643 58.200 0.022 0.000 1.086 243 S CB -0.111 63.097 63.200 0.014 0.000 1.072 243 S HN 0.789 nan 8.310 nan 0.000 0.411 244 S N 2.052 117.762 115.700 0.017 0.000 2.498 244 S HA 0.157 4.628 4.470 0.001 0.000 0.281 244 S C 0.684 175.294 174.600 0.017 0.000 1.265 244 S CA -0.129 58.078 58.200 0.012 0.000 1.071 244 S CB 0.304 63.506 63.200 0.003 0.000 0.894 244 S HN 0.612 nan 8.310 nan 0.000 0.491 245 Q N 1.675 121.486 119.800 0.019 0.000 1.858 245 Q HA 0.149 4.490 4.340 0.001 0.000 0.190 245 Q C -1.421 174.573 176.000 -0.010 0.000 0.817 245 Q CA -0.364 55.461 55.803 0.035 0.000 0.910 245 Q CB 0.108 28.904 28.738 0.096 0.000 1.248 245 Q HN 0.469 nan 8.270 nan 0.000 0.397 246 D N 1.864 122.201 120.400 -0.105 0.000 2.557 246 D HA 0.192 4.833 4.640 0.001 0.000 0.236 246 D C -0.279 175.687 176.300 -0.556 0.000 1.154 246 D CA 0.023 53.834 54.000 -0.315 0.000 0.985 246 D CB 0.795 41.499 40.800 -0.159 0.000 1.010 246 D HN 0.106 nan 8.370 nan 0.000 0.516 247 K N 0.905 120.824 120.400 -0.801 0.000 2.660 247 K HA 0.494 4.815 4.320 0.001 0.000 0.262 247 K C -2.300 173.788 176.600 -0.854 0.000 0.981 247 K CA -1.286 54.650 56.287 -0.585 0.000 1.532 247 K CB -0.968 31.349 32.500 -0.305 0.000 2.490 247 K HN 0.117 nan 8.250 nan 0.000 0.886 248 P HA 0.327 nan 4.420 nan 0.000 0.295 248 P C -0.812 176.555 177.300 0.112 0.000 1.404 248 P CA -0.400 62.667 63.100 -0.055 0.000 0.939 248 P CB 0.623 32.331 31.700 0.013 0.000 1.033 249 F N 0.897 120.843 119.950 -0.006 0.000 2.808 249 F HA 0.583 5.111 4.527 0.001 0.000 0.257 249 F C 0.458 176.252 175.800 -0.009 0.000 1.286 249 F CA -1.512 56.483 58.000 -0.007 0.000 0.999 249 F CB -1.052 37.944 39.000 -0.007 0.000 2.005 249 F HN 0.058 nan 8.300 nan 0.000 0.528 250 N N 0.611 119.381 118.700 0.117 0.000 2.335 250 N HA 0.591 5.332 4.740 0.001 0.000 0.304 250 N C -0.794 174.675 175.510 -0.068 0.000 1.135 250 N CA -0.596 52.467 53.050 0.022 0.000 0.817 250 N CB 2.304 40.797 38.487 0.011 0.000 1.294 250 N HN 0.687 nan 8.380 nan 0.000 0.497 251 L N -1.869 119.324 121.223 -0.051 0.000 2.558 251 L HA 0.718 5.059 4.340 0.001 0.000 0.260 251 L C 1.015 177.841 176.870 -0.073 0.000 1.130 251 L CA -0.956 53.839 54.840 -0.074 0.000 1.049 251 L CB 0.859 42.891 42.059 -0.045 0.000 1.758 251 L HN 0.631 nan 8.230 nan 0.000 0.555 252 R N -1.905 118.549 120.500 -0.078 0.000 5.143 252 R HA 0.372 4.713 4.340 0.001 0.000 0.092 252 R C -0.997 175.220 176.300 -0.140 0.000 0.729 252 R CA 0.190 56.230 56.100 -0.101 0.000 0.681 252 R CB 0.558 30.794 30.300 -0.108 0.000 0.936 252 R HN 0.708 nan 8.270 nan 0.000 0.369 253 S N 0.718 116.314 115.700 -0.172 0.000 2.317 253 S HA 0.360 4.831 4.470 0.001 0.000 0.208 253 S C -1.657 172.859 174.600 -0.141 0.000 0.849 253 S CA -0.647 57.382 58.200 -0.284 0.000 1.042 253 S CB 1.195 63.985 63.200 -0.684 0.000 1.316 253 S HN 0.201 nan 8.310 nan 0.000 0.386 254 R N 2.370 122.908 120.500 0.064 0.000 2.352 254 R HA 0.402 4.743 4.340 0.001 0.000 0.304 254 R C -1.272 175.122 176.300 0.156 0.000 1.104 254 R CA -0.406 55.760 56.100 0.110 0.000 0.991 254 R CB 0.744 31.060 30.300 0.026 0.000 1.140 254 R HN 0.723 nan 8.270 nan 0.000 0.540 255 D N 1.970 122.482 120.400 0.187 0.000 4.531 255 D HA -0.091 4.550 4.640 0.001 0.000 0.229 255 D C -2.459 173.745 176.300 -0.159 0.000 1.248 255 D CA 0.040 54.051 54.000 0.018 0.000 1.039 255 D CB 0.225 41.018 40.800 -0.012 0.000 0.609 255 D HN 0.252 nan 8.370 nan 0.000 0.283 256 P HA 0.123 nan 4.420 nan 0.000 0.269 256 P C 1.244 178.285 177.300 -0.432 0.000 1.217 256 P CA -0.177 62.444 63.100 -0.798 0.000 0.783 256 P CB 0.413 31.661 31.700 -0.753 0.000 0.898 257 I N -1.974 118.304 120.570 -0.488 0.000 3.708 257 I HA 0.185 4.355 4.170 0.001 0.000 0.302 257 I C -0.294 175.512 176.117 -0.518 0.000 1.255 257 I CA 0.215 61.208 61.300 -0.511 0.000 1.362 257 I CB -0.083 37.550 38.000 -0.611 0.000 1.100 257 I HN 0.078 nan 8.210 nan 0.000 0.434 258 Y N 1.797 121.961 120.300 -0.228 0.000 2.332 258 Y HA 0.675 5.226 4.550 0.001 0.000 0.325 258 Y C -0.288 175.681 175.900 0.116 0.000 1.054 258 Y CA -1.455 56.547 58.100 -0.162 0.000 1.119 258 Y CB 0.988 39.151 38.460 -0.495 0.000 1.168 258 Y HN 0.099 nan 8.280 nan 0.000 0.439 259 S N 3.334 119.169 115.700 0.226 0.000 2.575 259 S HA 0.870 5.341 4.470 0.001 0.000 0.278 259 S C -1.196 173.515 174.600 0.186 0.000 1.139 259 S CA -0.360 57.929 58.200 0.148 0.000 0.954 259 S CB 1.964 65.159 63.200 -0.008 0.000 1.054 259 S HN 0.972 nan 8.310 nan 0.000 0.483 260 N N 1.312 120.124 118.700 0.188 0.000 3.308 260 N HA 0.317 5.058 4.740 0.001 0.000 0.276 260 N C -0.813 174.700 175.510 0.005 0.000 1.533 260 N CA -0.735 52.395 53.050 0.133 0.000 0.878 260 N CB -0.257 38.371 38.487 0.234 0.000 1.566 260 N HN 0.522 nan 8.380 nan 0.000 0.546 261 N N -1.372 117.217 118.700 -0.186 0.000 2.370 261 N HA 0.122 4.862 4.740 0.001 0.000 0.198 261 N C -0.295 174.987 175.510 -0.379 0.000 1.156 261 N CA 0.237 53.105 53.050 -0.304 0.000 0.839 261 N CB -0.362 37.934 38.487 -0.318 0.000 0.989 261 N HN 0.459 nan 8.380 nan 0.000 0.468 262 Y N -0.152 120.199 120.300 0.085 0.000 2.458 262 Y HA 0.494 5.045 4.550 0.001 0.000 0.254 262 Y C 1.390 177.244 175.900 -0.077 0.000 1.120 262 Y CA -0.187 57.959 58.100 0.076 0.000 1.282 262 Y CB 0.579 39.155 38.460 0.193 0.000 1.109 262 Y HN 0.211 nan 8.280 nan 0.000 0.526 263 G N -0.564 108.147 108.800 -0.148 0.000 2.322 263 G HA2 0.471 4.432 3.960 0.001 0.000 0.295 263 G HA3 0.471 4.432 3.960 0.001 0.000 0.295 263 G C -1.786 172.626 174.900 -0.814 0.000 1.369 263 G CA -1.119 43.532 45.100 -0.749 0.000 0.821 263 G HN -0.122 nan 8.290 nan 0.000 0.536 264 K N -1.018 118.805 120.400 -0.961 0.000 2.527 264 K HA 0.713 5.033 4.320 0.001 0.000 0.260 264 K C -1.739 174.706 176.600 -0.258 0.000 0.937 264 K CA -0.672 55.371 56.287 -0.406 0.000 0.826 264 K CB 2.829 35.214 32.500 -0.192 0.000 1.359 264 K HN 0.701 nan 8.250 nan 0.000 0.434 265 L N 2.165 123.351 121.223 -0.061 0.000 2.464 265 L HA 0.537 4.878 4.340 0.001 0.000 0.266 265 L C -2.051 174.669 176.870 -0.249 0.000 0.965 265 L CA -0.313 54.508 54.840 -0.031 0.000 0.833 265 L CB 1.198 43.334 42.059 0.128 0.000 1.296 265 L HN 0.576 nan 8.230 nan 0.000 0.405 266 Y N 2.766 122.997 120.300 -0.116 0.000 2.377 266 Y HA 0.680 5.231 4.550 0.001 0.000 0.339 266 Y C -0.024 175.815 175.900 -0.102 0.000 1.011 266 Y CA -0.376 57.655 58.100 -0.115 0.000 1.093 266 Y CB 2.029 40.441 38.460 -0.080 0.000 1.201 266 Y HN 0.588 nan 8.280 nan 0.000 0.455 267 E N 2.338 122.564 120.200 0.044 0.000 2.312 267 E HA 0.696 5.046 4.350 0.001 0.000 0.267 267 E C -1.619 174.994 176.600 0.021 0.000 0.894 267 E CA -0.853 55.555 56.400 0.013 0.000 0.773 267 E CB 2.008 31.681 29.700 -0.045 0.000 1.241 267 E HN 0.534 nan 8.360 nan 0.000 0.432 268 I N 2.426 123.006 120.570 0.017 0.000 2.649 268 I HA 0.111 4.281 4.170 0.001 0.000 0.275 268 I C -0.165 175.959 176.117 0.012 0.000 1.153 268 I CA -0.279 61.029 61.300 0.013 0.000 1.069 268 I CB 1.521 39.528 38.000 0.011 0.000 1.227 268 I HN 0.437 nan 8.210 nan 0.000 0.505 269 T N 1.847 116.406 114.554 0.009 0.000 2.828 269 T HA 0.329 4.679 4.350 0.001 0.000 0.290 269 T C -1.724 172.984 174.700 0.014 0.000 1.019 269 T CA -1.573 60.533 62.100 0.011 0.000 1.031 269 T CB 0.893 69.767 68.868 0.009 0.000 1.001 269 T HN 0.164 nan 8.240 nan 0.000 0.531 270 P HA -0.036 nan 4.420 nan 0.000 0.219 270 P C 1.038 178.348 177.300 0.016 0.000 1.146 270 P CA 0.892 64.002 63.100 0.016 0.000 0.808 270 P CB 0.025 31.735 31.700 0.016 0.000 0.779 271 E N 0.184 120.392 120.200 0.014 0.000 2.265 271 E HA -0.152 4.198 4.350 0.001 0.000 0.196 271 E C 1.682 178.290 176.600 0.014 0.000 0.996 271 E CA 1.078 57.486 56.400 0.013 0.000 0.832 271 E CB -0.241 29.466 29.700 0.012 0.000 0.756 271 E HN 0.420 nan 8.360 nan 0.000 0.491 272 K N -1.342 119.067 120.400 0.014 0.000 2.481 272 K HA 0.153 4.473 4.320 0.001 0.000 0.210 272 K C 0.151 176.764 176.600 0.021 0.000 1.161 272 K CA -0.165 56.131 56.287 0.015 0.000 1.023 272 K CB 0.507 33.012 32.500 0.009 0.000 0.971 272 K HN -0.117 nan 8.250 nan 0.000 0.577 273 N N 1.674 120.388 118.700 0.022 0.000 2.314 273 N HA 0.104 4.845 4.740 0.001 0.000 0.304 273 N C 0.567 176.097 175.510 0.035 0.000 1.073 273 N CA 0.200 53.269 53.050 0.030 0.000 0.822 273 N CB 2.302 40.804 38.487 0.025 0.000 1.280 273 N HN 0.119 nan 8.380 nan 0.000 0.489 274 S N 2.810 118.539 115.700 0.048 0.000 2.348 274 S HA -0.159 4.312 4.470 0.001 0.000 0.219 274 S C 1.367 175.986 174.600 0.033 0.000 1.033 274 S CA 0.886 59.110 58.200 0.041 0.000 0.974 274 S CB -0.347 62.880 63.200 0.045 0.000 0.868 274 S HN 0.741 nan 8.310 nan 0.000 0.459 275 Q N 0.286 120.109 119.800 0.039 0.000 2.230 275 Q HA 0.122 4.463 4.340 0.001 0.000 0.202 275 Q C 2.003 178.018 176.000 0.024 0.000 0.963 275 Q CA 0.640 56.461 55.803 0.030 0.000 0.866 275 Q CB -0.462 28.299 28.738 0.039 0.000 0.931 275 Q HN 0.400 nan 8.270 nan 0.000 0.452 276 L N 1.095 122.333 121.223 0.025 0.000 2.131 276 L HA -0.035 4.305 4.340 0.001 0.000 0.206 276 L C 2.555 179.436 176.870 0.017 0.000 1.087 276 L CA 1.488 56.340 54.840 0.020 0.000 0.767 276 L CB -0.459 41.611 42.059 0.020 0.000 0.917 276 L HN 0.109 nan 8.230 nan 0.000 0.441 277 R N 0.120 120.631 120.500 0.018 0.000 2.073 277 R HA -0.131 4.209 4.340 0.001 0.000 0.234 277 R C 0.908 177.216 176.300 0.013 0.000 1.134 277 R CA 1.735 57.845 56.100 0.016 0.000 0.952 277 R CB -0.246 30.064 30.300 0.017 0.000 0.850 277 R HN 0.427 nan 8.270 nan 0.000 0.433 278 D N 0.110 120.518 120.400 0.012 0.000 2.395 278 D HA -0.045 4.595 4.640 0.001 0.000 0.250 278 D C 0.542 176.848 176.300 0.009 0.000 1.203 278 D CA 0.216 54.221 54.000 0.009 0.000 0.872 278 D CB 0.594 41.399 40.800 0.007 0.000 0.941 278 D HN 0.214 nan 8.370 nan 0.000 0.504 279 L N -0.158 121.071 121.223 0.010 0.000 3.017 279 L HA 0.088 4.429 4.340 0.001 0.000 0.265 279 L C -0.157 176.719 176.870 0.009 0.000 1.128 279 L CA 0.246 55.092 54.840 0.009 0.000 0.984 279 L CB -0.086 41.979 42.059 0.010 0.000 1.464 279 L HN -0.124 nan 8.230 nan 0.000 0.556 280 D N 0.622 121.028 120.400 0.011 0.000 2.697 280 D HA -0.226 4.414 4.640 0.001 0.000 0.238 280 D C -0.247 176.060 176.300 0.013 0.000 1.152 280 D CA 0.652 54.659 54.000 0.012 0.000 0.666 280 D CB -0.745 40.061 40.800 0.011 0.000 1.037 280 D HN 0.202 nan 8.370 nan 0.000 0.423 281 I N 0.662 121.241 120.570 0.014 0.000 2.647 281 I HA 0.449 4.620 4.170 0.001 0.000 0.295 281 I C -0.327 175.800 176.117 0.017 0.000 1.078 281 I CA -1.268 60.041 61.300 0.015 0.000 1.048 281 I CB 1.334 39.342 38.000 0.013 0.000 1.239 281 I HN 0.023 nan 8.210 nan 0.000 0.421 282 L N 5.390 126.625 121.223 0.020 0.000 2.322 282 L HA 0.799 5.140 4.340 0.001 0.000 0.269 282 L C -1.248 175.636 176.870 0.024 0.000 1.012 282 L CA -0.680 54.173 54.840 0.022 0.000 0.815 282 L CB 1.033 43.107 42.059 0.025 0.000 1.295 282 L HN 0.335 nan 8.230 nan 0.000 0.438 283 L N 1.206 122.442 121.223 0.022 0.000 2.341 283 L HA 0.633 4.974 4.340 0.001 0.000 0.267 283 L C -0.335 176.556 176.870 0.034 0.000 1.009 283 L CA -0.335 54.518 54.840 0.023 0.000 0.819 283 L CB 1.846 43.911 42.059 0.010 0.000 1.323 283 L HN 0.735 nan 8.230 nan 0.000 0.425 284 N N 0.008 118.734 118.700 0.043 0.000 2.225 284 N HA 0.550 5.290 4.740 0.001 0.000 0.298 284 N C -1.852 173.691 175.510 0.055 0.000 1.076 284 N CA -0.598 52.492 53.050 0.065 0.000 0.792 284 N CB 2.417 40.959 38.487 0.093 0.000 1.498 284 N HN 0.404 nan 8.380 nan 0.000 0.474 285 C N 3.429 122.778 119.300 0.081 0.000 2.356 285 C HA 0.408 4.868 4.460 0.001 0.000 0.324 285 C C -0.471 174.576 174.990 0.095 0.000 1.167 285 C CA -0.527 58.517 59.018 0.043 0.000 1.420 285 C CB -0.728 26.957 27.740 -0.092 0.000 2.036 285 C HN 0.608 nan 8.230 nan 0.000 0.435 286 L N 5.199 126.446 121.223 0.039 0.000 2.265 286 L HA 0.426 4.767 4.340 0.001 0.000 0.288 286 L C -0.102 176.740 176.870 -0.047 0.000 1.058 286 L CA 0.215 55.047 54.840 -0.014 0.000 0.809 286 L CB 1.234 43.292 42.059 -0.002 0.000 1.179 286 L HN 0.724 nan 8.230 nan 0.000 0.429 287 Q N 4.755 124.492 119.800 -0.105 0.000 2.381 287 Q HA 0.482 4.822 4.340 0.001 0.000 0.263 287 Q C -1.135 174.721 176.000 -0.239 0.000 1.030 287 Q CA -0.156 55.581 55.803 -0.109 0.000 0.772 287 Q CB 1.874 30.594 28.738 -0.029 0.000 1.232 287 Q HN 0.585 nan 8.270 nan 0.000 0.476 288 M N 2.383 121.887 119.600 -0.160 0.000 2.326 288 M HA 0.435 4.916 4.480 0.001 0.000 0.306 288 M C -1.047 175.227 176.300 -0.043 0.000 1.054 288 M CA -0.737 54.471 55.300 -0.153 0.000 0.922 288 M CB 1.723 34.274 32.600 -0.081 0.000 1.632 288 M HN 0.458 nan 8.290 nan 0.000 0.436 289 N N 2.142 120.840 118.700 -0.003 0.000 2.530 289 N HA 0.079 4.820 4.740 0.001 0.000 0.277 289 N C -0.675 174.879 175.510 0.073 0.000 1.168 289 N CA -0.212 52.862 53.050 0.040 0.000 0.979 289 N CB 0.943 39.462 38.487 0.053 0.000 1.141 289 N HN 0.587 nan 8.380 nan 0.000 0.459 290 E N 0.878 121.113 120.200 0.058 0.000 2.383 290 E HA 0.104 4.454 4.350 0.001 0.000 0.257 290 E C 0.319 176.966 176.600 0.078 0.000 1.079 290 E CA 0.343 56.779 56.400 0.059 0.000 0.934 290 E CB -0.336 29.389 29.700 0.042 0.000 0.978 290 E HN 0.829 nan 8.360 nan 0.000 0.462 291 G N 2.774 111.619 108.800 0.076 0.000 2.273 291 G HA2 -0.133 3.827 3.960 0.001 0.000 0.162 291 G HA3 -0.133 3.827 3.960 0.001 0.000 0.162 291 G C 0.145 175.076 174.900 0.052 0.000 1.006 291 G CA -0.095 45.044 45.100 0.066 0.000 0.704 291 G HN 0.817 nan 8.290 nan 0.000 0.487 292 A N -0.058 122.820 122.820 0.096 0.000 2.322 292 A HA 0.822 5.143 4.320 0.001 0.000 0.269 292 A C -0.277 177.380 177.584 0.122 0.000 1.094 292 A CA -0.056 52.049 52.037 0.113 0.000 0.807 292 A CB 1.202 20.330 19.000 0.213 0.000 1.047 292 A HN 1.331 nan 8.150 nan 0.000 0.487 293 L N 2.289 123.596 121.223 0.140 0.000 2.401 293 L HA 0.465 4.806 4.340 0.001 0.000 0.263 293 L C -1.130 175.939 176.870 0.331 0.000 1.004 293 L CA -0.348 54.594 54.840 0.171 0.000 0.881 293 L CB 0.869 42.966 42.059 0.063 0.000 1.219 293 L HN 0.603 nan 8.230 nan 0.000 0.441 294 F N 5.806 125.902 119.950 0.244 0.000 2.468 294 F HA 0.284 4.811 4.527 0.001 0.000 0.356 294 F C 0.375 176.262 175.800 0.145 0.000 1.167 294 F CA -0.284 57.914 58.000 0.331 0.000 1.135 294 F CB 0.207 39.475 39.000 0.446 0.000 1.197 294 F HN 0.216 nan 8.300 nan 0.000 0.569 295 V N 8.748 128.740 119.914 0.130 0.000 2.975 295 V HA -0.071 4.049 4.120 0.001 0.000 0.300 295 V C -1.586 174.296 176.094 -0.353 0.000 1.186 295 V CA -0.701 61.573 62.300 -0.043 0.000 1.311 295 V CB -0.252 31.635 31.823 0.107 0.000 0.917 295 V HN 0.631 nan 8.190 nan 0.000 0.512 296 P HA 0.172 nan 4.420 nan 0.000 0.269 296 P C -0.377 176.659 177.300 -0.441 0.000 1.217 296 P CA 0.511 63.386 63.100 -0.375 0.000 0.783 296 P CB 0.323 31.927 31.700 -0.160 0.000 0.898 297 H N -1.608 117.307 119.070 -0.259 0.000 2.856 297 H HA 0.302 4.859 4.556 0.001 0.000 0.250 297 H C -1.618 173.657 175.328 -0.088 0.000 1.478 297 H CA -0.885 54.959 56.048 -0.340 0.000 1.136 297 H CB -0.122 29.114 29.762 -0.875 0.000 1.768 297 H HN 0.520 nan 8.280 nan 0.000 0.588 298 Y N -0.593 119.831 120.300 0.207 0.000 2.677 298 Y HA 0.488 5.039 4.550 0.001 0.000 0.334 298 Y C -1.906 173.999 175.900 0.008 0.000 1.196 298 Y CA -1.273 56.931 58.100 0.174 0.000 1.059 298 Y CB 0.784 39.309 38.460 0.107 0.000 1.315 298 Y HN 0.747 nan 8.280 nan 0.000 0.455 299 N N 0.942 119.803 118.700 0.269 0.000 2.473 299 N HA 0.182 4.923 4.740 0.001 0.000 0.291 299 N C 0.503 176.156 175.510 0.238 0.000 1.083 299 N CA 0.176 53.309 53.050 0.140 0.000 0.951 299 N CB 2.096 40.636 38.487 0.087 0.000 1.164 299 N HN 0.899 nan 8.380 nan 0.000 0.480 300 S N 2.725 118.518 115.700 0.155 0.000 2.356 300 S HA -0.141 4.330 4.470 0.001 0.000 0.223 300 S C 1.176 175.850 174.600 0.124 0.000 1.032 300 S CA 1.091 59.390 58.200 0.166 0.000 1.005 300 S CB 0.109 63.373 63.200 0.106 0.000 0.867 300 S HN 0.744 nan 8.310 nan 0.000 0.449 301 R N -0.214 120.338 120.500 0.087 0.000 2.637 301 R HA 0.524 4.864 4.340 0.001 0.000 0.262 301 R C 0.368 176.694 176.300 0.043 0.000 0.959 301 R CA 0.355 56.491 56.100 0.060 0.000 1.061 301 R CB 0.265 30.594 30.300 0.048 0.000 1.610 301 R HN 0.340 nan 8.270 nan 0.000 0.548 302 A N 1.325 124.173 122.820 0.046 0.000 2.340 302 A HA 0.524 4.845 4.320 0.001 0.000 0.268 302 A C -0.269 177.331 177.584 0.028 0.000 1.100 302 A CA 0.044 52.101 52.037 0.033 0.000 0.803 302 A CB 0.713 19.734 19.000 0.035 0.000 1.043 302 A HN 0.048 nan 8.150 nan 0.000 0.488 303 T N 2.107 116.666 114.554 0.009 0.000 2.753 303 T HA 0.416 4.766 4.350 0.001 0.000 0.297 303 T C -0.441 174.261 174.700 0.004 0.000 0.981 303 T CA -0.059 62.035 62.100 -0.011 0.000 0.956 303 T CB 0.356 69.198 68.868 -0.042 0.000 0.936 303 T HN 0.372 nan 8.240 nan 0.000 0.463 304 V N 6.541 126.466 119.914 0.018 0.000 2.348 304 V HA 0.342 4.463 4.120 0.001 0.000 0.270 304 V C 0.411 176.523 176.094 0.030 0.000 1.037 304 V CA -0.713 61.611 62.300 0.040 0.000 0.872 304 V CB 0.706 32.577 31.823 0.080 0.000 1.002 304 V HN 0.782 nan 8.190 nan 0.000 0.464 305 I N 6.570 127.154 120.570 0.024 0.000 2.347 305 I HA 0.238 4.409 4.170 0.001 0.000 0.294 305 I C -0.084 176.055 176.117 0.037 0.000 1.090 305 I CA 0.109 61.420 61.300 0.019 0.000 1.314 305 I CB 0.489 38.494 38.000 0.009 0.000 1.423 305 I HN 0.358 nan 8.210 nan 0.000 0.503 306 L N 7.454 128.704 121.223 0.045 0.000 2.295 306 L HA 0.548 4.889 4.340 0.001 0.000 0.285 306 L C -0.407 176.490 176.870 0.045 0.000 1.035 306 L CA -0.636 54.241 54.840 0.061 0.000 0.806 306 L CB 1.998 44.109 42.059 0.087 0.000 1.214 306 L HN 0.303 nan 8.230 nan 0.000 0.426 307 V N 2.421 122.361 119.914 0.043 0.000 2.769 307 V HA 0.590 4.710 4.120 0.001 0.000 0.312 307 V C 0.065 176.180 176.094 0.035 0.000 1.061 307 V CA -0.812 61.507 62.300 0.032 0.000 0.931 307 V CB 1.815 33.651 31.823 0.022 0.000 1.010 307 V HN 0.822 nan 8.190 nan 0.000 0.433 308 A N 2.299 125.136 122.820 0.030 0.000 2.280 308 A HA 0.412 4.733 4.320 0.001 0.000 0.320 308 A C 0.767 178.363 177.584 0.019 0.000 1.366 308 A CA -0.388 51.666 52.037 0.029 0.000 0.938 308 A CB -0.076 18.942 19.000 0.031 0.000 1.157 308 A HN 0.935 nan 8.150 nan 0.000 0.536 309 N N 1.625 120.334 118.700 0.015 0.000 2.402 309 N HA -0.013 4.728 4.740 0.001 0.000 0.174 309 N C -0.072 175.440 175.510 0.003 0.000 1.027 309 N CA 0.788 53.841 53.050 0.005 0.000 0.891 309 N CB 0.336 38.822 38.487 -0.002 0.000 1.016 309 N HN 0.687 nan 8.380 nan 0.000 0.439 310 E N -0.120 120.083 120.200 0.005 0.000 2.334 310 E HA 0.479 4.829 4.350 0.001 0.000 0.280 310 E C -0.610 175.996 176.600 0.010 0.000 0.899 310 E CA -0.053 56.350 56.400 0.004 0.000 0.813 310 E CB 1.116 30.814 29.700 -0.003 0.000 1.318 310 E HN 0.395 nan 8.360 nan 0.000 0.399 311 G N 2.915 111.722 108.800 0.012 0.000 2.549 311 G HA2 -0.124 3.837 3.960 0.001 0.000 0.404 311 G HA3 -0.124 3.837 3.960 0.001 0.000 0.404 311 G C -1.203 173.711 174.900 0.023 0.000 1.292 311 G CA -0.442 44.669 45.100 0.017 0.000 0.935 311 G HN 0.650 nan 8.290 nan 0.000 0.512 312 R N -0.054 120.462 120.500 0.027 0.000 2.720 312 R HA 0.808 5.149 4.340 0.001 0.000 0.272 312 R C -0.227 176.098 176.300 0.042 0.000 0.991 312 R CA -0.057 56.062 56.100 0.032 0.000 1.010 312 R CB 1.560 31.877 30.300 0.029 0.000 1.141 312 R HN 2.010 nan 8.270 nan 0.000 0.494 313 A N 2.619 125.468 122.820 0.048 0.000 2.517 313 A HA 0.343 4.663 4.320 0.001 0.000 0.297 313 A C -1.629 175.991 177.584 0.060 0.000 1.050 313 A CA -0.841 51.233 52.037 0.062 0.000 0.694 313 A CB 1.666 20.712 19.000 0.076 0.000 1.277 313 A HN 0.807 nan 8.150 nan 0.000 0.400 314 E N 1.814 122.052 120.200 0.064 0.000 2.063 314 E HA 0.484 4.834 4.350 0.001 0.000 0.265 314 E C -0.559 176.080 176.600 0.064 0.000 0.919 314 E CA -0.676 55.758 56.400 0.057 0.000 0.756 314 E CB 1.573 31.301 29.700 0.047 0.000 1.120 314 E HN 0.425 nan 8.360 nan 0.000 0.414 315 V N 1.208 121.162 119.914 0.067 0.000 2.834 315 V HA 0.411 4.531 4.120 0.001 0.000 0.313 315 V C 0.153 176.285 176.094 0.063 0.000 1.060 315 V CA -0.947 61.394 62.300 0.068 0.000 0.989 315 V CB 1.644 33.515 31.823 0.079 0.000 1.041 315 V HN 0.594 nan 8.190 nan 0.000 0.459 316 E N 2.334 122.564 120.200 0.050 0.000 2.234 316 E HA 0.658 5.008 4.350 0.001 0.000 0.266 316 E C -1.472 175.166 176.600 0.064 0.000 0.877 316 E CA -0.593 55.837 56.400 0.049 0.000 0.758 316 E CB 2.976 32.684 29.700 0.012 0.000 1.170 316 E HN 0.588 nan 8.360 nan 0.000 0.415 317 L N 2.965 124.264 121.223 0.127 0.000 2.436 317 L HA 0.544 4.884 4.340 0.001 0.000 0.268 317 L C -1.558 175.436 176.870 0.207 0.000 0.974 317 L CA -0.857 54.097 54.840 0.190 0.000 0.826 317 L CB 1.878 44.093 42.059 0.260 0.000 1.291 317 L HN 0.336 nan 8.230 nan 0.000 0.406 318 V N 3.173 123.156 119.914 0.115 0.000 2.581 318 V HA 0.925 5.045 4.120 0.001 0.000 0.303 318 V C 0.217 176.175 176.094 -0.226 0.000 1.041 318 V CA -0.189 62.079 62.300 -0.054 0.000 0.907 318 V CB 1.801 33.561 31.823 -0.106 0.000 0.994 318 V HN 0.920 nan 8.190 nan 0.000 0.442 319 G N 3.726 112.298 108.800 -0.381 0.000 2.768 319 G HA2 0.556 4.516 3.960 0.001 0.000 0.297 319 G HA3 0.556 4.516 3.960 0.001 0.000 0.297 319 G C -1.877 172.708 174.900 -0.524 0.000 1.430 319 G CA -0.691 43.884 45.100 -0.874 0.000 1.030 319 G HN 0.371 nan 8.290 nan 0.000 0.553 320 L N 1.481 122.372 121.223 -0.554 0.000 2.331 320 L HA 0.530 4.871 4.340 0.001 0.000 0.278 320 L C 1.082 177.862 176.870 -0.150 0.000 1.106 320 L CA -0.275 54.414 54.840 -0.251 0.000 0.824 320 L CB 1.263 43.207 42.059 -0.191 0.000 1.142 320 L HN 0.881 nan 8.230 nan 0.000 0.443 321 E N 1.946 122.140 120.200 -0.011 0.000 2.290 321 E HA 0.076 4.427 4.350 0.001 0.000 0.195 321 E C -0.428 176.262 176.600 0.149 0.000 0.938 321 E CA 0.461 56.944 56.400 0.138 0.000 1.018 321 E CB 0.500 30.343 29.700 0.238 0.000 1.042 321 E HN 0.610 nan 8.360 nan 0.000 0.483 322 Q N 1.043 120.898 119.800 0.091 0.000 2.401 322 Q HA 0.340 4.680 4.340 0.001 0.000 0.260 322 Q C 0.014 176.040 176.000 0.044 0.000 1.034 322 Q CA -0.213 55.633 55.803 0.072 0.000 0.737 322 Q CB 1.601 30.379 28.738 0.067 0.000 1.227 322 Q HN 0.065 nan 8.270 nan 0.000 0.488 323 Q N 1.235 121.060 119.800 0.042 0.000 2.308 323 Q HA -0.236 4.105 4.340 0.001 0.000 0.209 323 Q C 0.406 176.418 176.000 0.020 0.000 0.985 323 Q CA 1.297 57.116 55.803 0.026 0.000 0.881 323 Q CB 0.295 29.049 28.738 0.026 0.000 0.917 323 Q HN 0.708 nan 8.270 nan 0.000 0.443 324 Q N 0.011 119.826 119.800 0.025 0.000 2.624 324 Q HA -0.105 4.236 4.340 0.001 0.000 0.219 324 Q C -0.240 175.771 176.000 0.020 0.000 0.973 324 Q CA 0.653 56.469 55.803 0.022 0.000 0.983 324 Q CB 0.249 29.003 28.738 0.026 0.000 0.992 324 Q HN 0.161 nan 8.270 nan 0.000 0.574 325 Q N -0.134 119.676 119.800 0.017 0.000 2.719 325 Q HA 0.089 4.430 4.340 0.001 0.000 0.376 325 Q C -0.742 175.262 176.000 0.005 0.000 0.856 325 Q CA -0.114 55.695 55.803 0.010 0.000 1.038 325 Q CB 0.745 29.488 28.738 0.008 0.000 1.418 325 Q HN 0.315 nan 8.270 nan 0.000 0.395 326 Q N 0.361 120.165 119.800 0.006 0.000 2.667 326 Q HA 0.074 4.415 4.340 0.001 0.000 0.185 326 Q C 0.623 176.623 176.000 -0.000 0.000 1.117 326 Q CA 0.602 56.407 55.803 0.004 0.000 0.937 326 Q CB -0.451 28.290 28.738 0.005 0.000 1.710 326 Q HN 0.563 nan 8.270 nan 0.000 0.447 327 G N 0.019 108.817 108.800 -0.003 0.000 2.448 327 G HA2 0.138 4.098 3.960 0.001 0.000 0.205 327 G HA3 0.138 4.098 3.960 0.001 0.000 0.205 327 G C 0.174 175.067 174.900 -0.011 0.000 1.409 327 G CA -0.231 44.866 45.100 -0.006 0.000 0.562 327 G HN 0.449 nan 8.290 nan 0.000 1.078 328 L N 0.940 122.154 121.223 -0.014 0.000 2.826 328 L HA -0.252 4.088 4.340 0.001 0.000 0.520 328 L C 1.141 177.999 176.870 -0.020 0.000 1.002 328 L CA 0.855 55.683 54.840 -0.020 0.000 1.275 328 L CB -0.049 41.999 42.059 -0.019 0.000 1.319 328 L HN 0.911 nan 8.230 nan 0.000 0.648 329 E N 1.429 121.615 120.200 -0.024 0.000 4.005 329 E HA -0.303 4.048 4.350 0.001 0.000 0.349 329 E C 0.269 176.858 176.600 -0.018 0.000 0.635 329 E CA 1.932 58.319 56.400 -0.021 0.000 1.238 329 E CB -1.691 27.998 29.700 -0.018 0.000 1.698 329 E HN 0.841 nan 8.360 nan 0.000 0.418 330 S N -0.556 115.134 115.700 -0.017 0.000 2.911 330 S HA 0.372 4.843 4.470 0.001 0.000 0.261 330 S C -0.082 174.511 174.600 -0.012 0.000 1.021 330 S CA 0.154 58.347 58.200 -0.012 0.000 1.222 330 S CB 0.535 63.730 63.200 -0.008 0.000 1.171 330 S HN 0.281 nan 8.310 nan 0.000 0.669 331 M N 3.377 122.966 119.600 -0.018 0.000 2.134 331 M HA 0.495 4.976 4.480 0.001 0.000 0.310 331 M C -1.314 174.965 176.300 -0.036 0.000 0.966 331 M CA -0.444 54.843 55.300 -0.023 0.000 0.922 331 M CB 1.177 33.764 32.600 -0.022 0.000 1.537 331 M HN 0.023 nan 8.290 nan 0.000 0.424 332 Q N 3.420 123.194 119.800 -0.042 0.000 2.204 332 Q HA 0.705 5.046 4.340 0.001 0.000 0.254 332 Q C -1.290 174.655 176.000 -0.091 0.000 0.981 332 Q CA -0.667 55.100 55.803 -0.059 0.000 0.897 332 Q CB 1.139 29.847 28.738 -0.050 0.000 1.273 332 Q HN 0.795 nan 8.270 nan 0.000 0.464 333 L N 1.337 122.496 121.223 -0.107 0.000 2.294 333 L HA 0.545 4.886 4.340 0.001 0.000 0.283 333 L C -0.678 176.077 176.870 -0.192 0.000 1.015 333 L CA -0.595 54.155 54.840 -0.151 0.000 0.831 333 L CB 1.284 43.261 42.059 -0.136 0.000 1.217 333 L HN 0.686 nan 8.230 nan 0.000 0.420 334 R N 4.394 124.724 120.500 -0.284 0.000 2.532 334 R HA 0.520 4.861 4.340 0.001 0.000 0.295 334 R C -0.768 175.169 176.300 -0.606 0.000 0.968 334 R CA -0.668 55.166 56.100 -0.445 0.000 0.916 334 R CB 1.530 31.499 30.300 -0.552 0.000 1.124 334 R HN 0.571 nan 8.270 nan 0.000 0.463 335 R N 3.719 123.906 120.500 -0.522 0.000 2.437 335 R HA 0.283 4.623 4.340 0.001 0.000 0.310 335 R C -1.634 174.442 176.300 -0.373 0.000 0.955 335 R CA -0.520 55.344 56.100 -0.393 0.000 0.851 335 R CB 0.864 31.060 30.300 -0.173 0.000 1.161 335 R HN 0.584 nan 8.270 nan 0.000 0.446 336 Y N 1.782 122.091 120.300 0.014 0.000 2.429 336 Y HA 0.781 5.332 4.550 0.001 0.000 0.342 336 Y C -0.002 175.912 175.900 0.024 0.000 1.004 336 Y CA -0.981 57.133 58.100 0.025 0.000 1.075 336 Y CB 2.252 40.738 38.460 0.044 0.000 1.214 336 Y HN 0.685 nan 8.280 nan 0.000 0.455 337 A N 1.281 124.208 122.820 0.178 0.000 2.572 337 A HA 0.990 5.311 4.320 0.001 0.000 0.295 337 A C -1.522 176.115 177.584 0.087 0.000 1.072 337 A CA -0.412 51.690 52.037 0.109 0.000 0.691 337 A CB 1.468 20.507 19.000 0.066 0.000 1.291 337 A HN 1.249 nan 8.150 nan 0.000 0.404 338 A N 0.062 122.925 122.820 0.070 0.000 2.574 338 A HA 0.749 5.070 4.320 0.001 0.000 0.297 338 A C -0.472 177.141 177.584 0.049 0.000 1.062 338 A CA -0.303 51.767 52.037 0.056 0.000 0.686 338 A CB 1.197 20.228 19.000 0.051 0.000 1.285 338 A HN 0.937 nan 8.150 nan 0.000 0.403 339 T N 4.173 118.752 114.554 0.041 0.000 3.471 339 T HA 0.385 4.735 4.350 0.001 0.000 0.355 339 T C 0.327 175.049 174.700 0.037 0.000 1.775 339 T CA -0.384 61.739 62.100 0.039 0.000 1.305 339 T CB -0.861 68.026 68.868 0.032 0.000 1.171 339 T HN 0.616 nan 8.240 nan 0.000 0.776 340 L N 0.713 121.961 121.223 0.041 0.000 2.439 340 L HA 0.708 5.048 4.340 0.001 0.000 0.269 340 L C 0.100 176.990 176.870 0.034 0.000 1.179 340 L CA -0.184 54.678 54.840 0.037 0.000 0.828 340 L CB -0.211 41.869 42.059 0.035 0.000 1.106 340 L HN 0.273 nan 8.230 nan 0.000 0.467 341 S N 0.808 116.525 115.700 0.028 0.000 2.823 341 S HA 0.467 4.938 4.470 0.001 0.000 0.316 341 S C -0.364 174.249 174.600 0.021 0.000 1.116 341 S CA -0.977 57.237 58.200 0.024 0.000 0.911 341 S CB 1.008 64.221 63.200 0.020 0.000 1.276 341 S HN 0.647 nan 8.310 nan 0.000 0.565 342 E N 0.492 120.702 120.200 0.017 0.000 2.502 342 E HA 0.283 4.633 4.350 0.001 0.000 0.261 342 E C 0.969 177.577 176.600 0.012 0.000 0.974 342 E CA 1.042 57.450 56.400 0.014 0.000 0.936 342 E CB 0.010 29.716 29.700 0.010 0.000 0.926 342 E HN 1.065 nan 8.360 nan 0.000 0.459 343 G N 3.404 112.211 108.800 0.011 0.000 2.168 343 G HA2 -0.242 3.719 3.960 0.001 0.000 0.257 343 G HA3 -0.242 3.719 3.960 0.001 0.000 0.257 343 G C -0.334 174.572 174.900 0.011 0.000 0.997 343 G CA 0.306 45.411 45.100 0.010 0.000 0.708 343 G HN 0.529 nan 8.290 nan 0.000 0.520 344 D N -0.219 120.191 120.400 0.015 0.000 2.192 344 D HA 0.683 5.324 4.640 0.001 0.000 0.246 344 D C 0.561 176.873 176.300 0.019 0.000 1.042 344 D CA -0.227 53.783 54.000 0.016 0.000 0.847 344 D CB 1.372 42.184 40.800 0.019 0.000 1.186 344 D HN 0.237 nan 8.370 nan 0.000 0.461 345 I N 1.999 122.578 120.570 0.015 0.000 2.530 345 I HA 0.436 4.607 4.170 0.001 0.000 0.297 345 I C -0.666 175.459 176.117 0.013 0.000 1.011 345 I CA -1.031 60.278 61.300 0.016 0.000 1.107 345 I CB 2.034 40.039 38.000 0.009 0.000 1.285 345 I HN 0.116 nan 8.210 nan 0.000 0.436 346 I N 5.511 126.093 120.570 0.020 0.000 2.608 346 I HA 0.431 4.601 4.170 0.001 0.000 0.295 346 I C -0.839 175.283 176.117 0.009 0.000 1.049 346 I CA -0.602 60.707 61.300 0.015 0.000 1.063 346 I CB 2.108 40.129 38.000 0.035 0.000 1.248 346 I HN 0.135 nan 8.210 nan 0.000 0.424 347 V N 8.088 127.991 119.914 -0.019 0.000 2.384 347 V HA 0.425 4.546 4.120 0.001 0.000 0.287 347 V C -0.569 175.496 176.094 -0.050 0.000 1.020 347 V CA -0.409 61.870 62.300 -0.036 0.000 0.850 347 V CB 1.411 33.198 31.823 -0.059 0.000 0.987 347 V HN 0.429 nan 8.190 nan 0.000 0.436 348 I N 7.609 128.162 120.570 -0.029 0.000 2.503 348 I HA 0.374 4.544 4.170 0.001 0.000 0.277 348 I C -2.257 173.817 176.117 -0.070 0.000 1.078 348 I CA -2.169 59.119 61.300 -0.020 0.000 1.184 348 I CB 0.783 38.821 38.000 0.063 0.000 1.353 348 I HN 0.381 nan 8.210 nan 0.000 0.490 349 P HA -0.010 nan 4.420 nan 0.000 0.266 349 P C 1.130 178.320 177.300 -0.184 0.000 1.180 349 P CA 0.401 63.286 63.100 -0.359 0.000 0.765 349 P CB 0.691 31.803 31.700 -0.979 0.000 0.806 350 S N 1.842 117.471 115.700 -0.119 0.000 2.470 350 S HA -0.195 4.276 4.470 0.001 0.000 0.255 350 S C 1.628 176.282 174.600 0.091 0.000 1.058 350 S CA 2.222 60.425 58.200 0.004 0.000 1.310 350 S CB -0.785 62.417 63.200 0.003 0.000 1.222 350 S HN 0.569 nan 8.310 nan 0.000 0.431 351 S N 0.456 116.223 115.700 0.111 0.000 2.605 351 S HA 0.305 4.776 4.470 0.001 0.000 0.217 351 S C -0.170 174.475 174.600 0.076 0.000 0.958 351 S CA -0.244 57.986 58.200 0.049 0.000 0.919 351 S CB -0.143 63.001 63.200 -0.093 0.000 0.780 351 S HN 0.273 nan 8.310 nan 0.000 0.507 352 F N 3.481 123.391 119.950 -0.068 0.000 2.529 352 F HA 0.304 4.832 4.527 0.001 0.000 0.365 352 F C -2.242 173.568 175.800 0.017 0.000 1.102 352 F CA -3.221 54.754 58.000 -0.042 0.000 1.271 352 F CB -0.272 38.742 39.000 0.023 0.000 1.120 352 F HN -0.037 nan 8.300 nan 0.000 0.579 353 P HA 0.270 nan 4.420 nan 0.000 0.281 353 P C -0.721 176.621 177.300 0.070 0.000 1.252 353 P CA -0.074 63.121 63.100 0.157 0.000 0.778 353 P CB 1.891 33.641 31.700 0.083 0.000 0.895 354 V N 2.319 122.198 119.914 -0.058 0.000 3.078 354 V HA 0.871 4.991 4.120 0.001 0.000 0.311 354 V C -1.429 174.417 176.094 -0.414 0.000 1.138 354 V CA -0.948 61.270 62.300 -0.137 0.000 1.007 354 V CB 2.226 34.025 31.823 -0.041 0.000 1.045 354 V HN 0.709 nan 8.190 nan 0.000 0.432 355 A N 5.098 127.756 122.820 -0.270 0.000 2.488 355 A HA 0.841 5.162 4.320 0.001 0.000 0.298 355 A C -1.779 175.751 177.584 -0.090 0.000 1.044 355 A CA -0.441 51.425 52.037 -0.284 0.000 0.693 355 A CB 1.653 20.544 19.000 -0.182 0.000 1.272 355 A HN 1.227 nan 8.150 nan 0.000 0.402 356 L N 1.905 123.136 121.223 0.013 0.000 2.385 356 L HA 0.607 4.947 4.340 0.001 0.000 0.273 356 L C -0.505 176.479 176.870 0.190 0.000 0.990 356 L CA -0.642 54.286 54.840 0.146 0.000 0.821 356 L CB 1.604 43.825 42.059 0.269 0.000 1.279 356 L HN 0.664 nan 8.230 nan 0.000 0.412 357 K N 3.472 123.949 120.400 0.129 0.000 2.130 357 K HA 0.583 4.904 4.320 0.001 0.000 0.268 357 K C -0.734 175.932 176.600 0.109 0.000 0.983 357 K CA -0.368 55.986 56.287 0.112 0.000 0.893 357 K CB 1.878 34.419 32.500 0.069 0.000 1.066 357 K HN 0.690 nan 8.250 nan 0.000 0.450 358 A N 3.523 126.406 122.820 0.104 0.000 2.969 358 A HA 0.389 4.710 4.320 0.001 0.000 0.328 358 A C 0.917 178.540 177.584 0.064 0.000 1.355 358 A CA -0.025 52.065 52.037 0.088 0.000 1.018 358 A CB -0.010 19.047 19.000 0.095 0.000 1.159 358 A HN 0.768 nan 8.150 nan 0.000 0.505 359 A N 0.886 123.739 122.820 0.055 0.000 2.139 359 A HA 0.178 4.498 4.320 0.001 0.000 0.221 359 A C 1.386 178.992 177.584 0.037 0.000 1.159 359 A CA 1.795 53.858 52.037 0.043 0.000 0.662 359 A CB -0.301 18.722 19.000 0.038 0.000 0.796 359 A HN 1.789 nan 8.150 nan 0.000 0.463 360 S N -1.697 114.025 115.700 0.038 0.000 2.661 360 S HA 0.392 4.863 4.470 0.001 0.000 0.268 360 S C -2.096 172.520 174.600 0.028 0.000 1.162 360 S CA -0.668 57.551 58.200 0.030 0.000 0.817 360 S CB 0.212 63.427 63.200 0.025 0.000 1.141 360 S HN 0.036 nan 8.310 nan 0.000 0.477 361 D N 1.578 121.990 120.400 0.020 0.000 2.389 361 D HA 0.385 5.026 4.640 0.001 0.000 0.263 361 D C -0.432 175.874 176.300 0.010 0.000 1.255 361 D CA 0.388 54.396 54.000 0.013 0.000 0.914 361 D CB 0.292 41.096 40.800 0.007 0.000 1.116 361 D HN 0.459 nan 8.370 nan 0.000 0.502 362 L N 3.202 124.428 121.223 0.006 0.000 2.341 362 L HA 0.467 4.808 4.340 0.001 0.000 0.278 362 L C -0.904 175.962 176.870 -0.006 0.000 1.005 362 L CA -0.545 54.300 54.840 0.008 0.000 0.818 362 L CB 1.608 43.681 42.059 0.024 0.000 1.259 362 L HN 0.136 nan 8.230 nan 0.000 0.418 363 N N 5.141 123.842 118.700 0.001 0.000 2.461 363 N HA 0.547 5.288 4.740 0.001 0.000 0.284 363 N C -1.448 174.069 175.510 0.011 0.000 1.049 363 N CA -0.289 52.759 53.050 -0.003 0.000 0.889 363 N CB 1.328 39.806 38.487 -0.014 0.000 1.365 363 N HN 0.659 nan 8.380 nan 0.000 0.499 364 M N 1.653 121.264 119.600 0.019 0.000 2.644 364 M HA 0.604 5.084 4.480 0.001 0.000 0.316 364 M C -0.995 175.323 176.300 0.030 0.000 1.200 364 M CA -0.889 54.434 55.300 0.037 0.000 0.944 364 M CB 2.226 34.869 32.600 0.071 0.000 1.691 364 M HN 0.162 nan 8.290 nan 0.000 0.471 365 V N 1.075 121.010 119.914 0.035 0.000 2.733 365 V HA 0.852 4.973 4.120 0.001 0.000 0.306 365 V C -0.311 175.808 176.094 0.042 0.000 1.084 365 V CA -0.513 61.803 62.300 0.027 0.000 0.905 365 V CB 2.104 33.932 31.823 0.008 0.000 1.010 365 V HN 0.948 nan 8.190 nan 0.000 0.424 366 G N 3.792 112.621 108.800 0.049 0.000 2.630 366 G HA2 0.863 4.824 3.960 0.001 0.000 0.296 366 G HA3 0.863 4.824 3.960 0.001 0.000 0.296 366 G C -1.611 173.313 174.900 0.040 0.000 1.285 366 G CA -0.644 44.489 45.100 0.055 0.000 0.958 366 G HN 0.576 nan 8.290 nan 0.000 0.479 367 I N 0.127 120.719 120.570 0.037 0.000 2.571 367 I HA 0.509 4.679 4.170 0.001 0.000 0.289 367 I C 0.193 176.327 176.117 0.029 0.000 1.115 367 I CA -0.585 60.732 61.300 0.027 0.000 1.045 367 I CB 2.687 40.698 38.000 0.018 0.000 1.238 367 I HN 0.643 nan 8.210 nan 0.000 0.424 368 G N 5.447 114.263 108.800 0.028 0.000 2.487 368 G HA2 0.627 4.588 3.960 0.001 0.000 0.314 368 G HA3 0.627 4.588 3.960 0.001 0.000 0.314 368 G C -0.934 173.976 174.900 0.017 0.000 1.267 368 G CA -0.419 44.697 45.100 0.027 0.000 0.937 368 G HN 0.312 nan 8.290 nan 0.000 0.481 369 V N 3.070 122.990 119.914 0.011 0.000 2.617 369 V HA 0.356 4.477 4.120 0.001 0.000 0.298 369 V C 1.215 177.313 176.094 0.007 0.000 1.048 369 V CA -0.485 61.818 62.300 0.006 0.000 0.964 369 V CB 1.499 33.321 31.823 -0.002 0.000 1.004 369 V HN 1.020 nan 8.190 nan 0.000 0.466 370 N N 1.780 120.485 118.700 0.008 0.000 2.782 370 N HA -0.248 4.493 4.740 0.001 0.000 0.251 370 N C 1.321 176.841 175.510 0.017 0.000 1.101 370 N CA 0.684 53.740 53.050 0.011 0.000 0.764 370 N CB -0.315 38.177 38.487 0.007 0.000 1.122 370 N HN 0.924 nan 8.380 nan 0.000 0.561 371 A N 0.293 123.124 122.820 0.018 0.000 2.042 371 A HA -0.177 4.143 4.320 0.001 0.000 0.222 371 A C 1.047 178.645 177.584 0.023 0.000 1.167 371 A CA 1.383 53.433 52.037 0.022 0.000 0.649 371 A CB -0.185 18.827 19.000 0.020 0.000 0.809 371 A HN 0.636 nan 8.150 nan 0.000 0.457 372 E N -1.096 119.116 120.200 0.020 0.000 2.442 372 E HA -0.001 4.350 4.350 0.001 0.000 0.260 372 E C 0.316 176.930 176.600 0.024 0.000 1.148 372 E CA 0.195 56.608 56.400 0.020 0.000 0.976 372 E CB 0.046 29.757 29.700 0.018 0.000 0.967 372 E HN 0.462 nan 8.360 nan 0.000 0.454 373 N N 0.769 119.483 118.700 0.024 0.000 2.608 373 N HA -0.327 4.413 4.740 0.001 0.000 0.246 373 N C -0.685 174.845 175.510 0.033 0.000 1.162 373 N CA 1.007 54.072 53.050 0.026 0.000 0.736 373 N CB -0.980 37.523 38.487 0.026 0.000 1.078 373 N HN 0.405 nan 8.380 nan 0.000 0.554 374 N N 1.032 119.752 118.700 0.034 0.000 2.497 374 N HA 0.112 4.852 4.740 0.001 0.000 0.268 374 N C -0.700 174.835 175.510 0.041 0.000 1.171 374 N CA -0.175 52.900 53.050 0.041 0.000 0.948 374 N CB 0.615 39.126 38.487 0.041 0.000 1.069 374 N HN 0.290 nan 8.380 nan 0.000 0.460 375 E N 1.725 121.951 120.200 0.045 0.000 2.222 375 E HA 0.375 4.726 4.350 0.001 0.000 0.267 375 E C -0.874 175.735 176.600 0.014 0.000 0.884 375 E CA -1.037 55.387 56.400 0.040 0.000 0.764 375 E CB 1.728 31.452 29.700 0.041 0.000 1.169 375 E HN 0.409 nan 8.360 nan 0.000 0.413 376 R N 2.259 122.772 120.500 0.022 0.000 2.229 376 R HA 0.277 4.617 4.340 0.001 0.000 0.328 376 R C -1.015 175.221 176.300 -0.106 0.000 1.009 376 R CA -0.463 55.586 56.100 -0.085 0.000 0.864 376 R CB 0.706 30.968 30.300 -0.064 0.000 1.085 376 R HN 0.586 nan 8.270 nan 0.000 0.453 377 N N 3.085 121.567 118.700 -0.364 0.000 2.437 377 N HA 0.202 4.943 4.740 0.001 0.000 0.259 377 N C -1.351 173.898 175.510 -0.434 0.000 0.983 377 N CA -0.325 52.500 53.050 -0.375 0.000 0.937 377 N CB 0.882 38.969 38.487 -0.667 0.000 1.122 377 N HN 0.270 nan 8.380 nan 0.000 0.499 378 F N 1.848 121.670 119.950 -0.213 0.000 2.427 378 F HA 0.202 4.729 4.527 0.001 0.000 0.352 378 F C 1.007 176.745 175.800 -0.105 0.000 1.100 378 F CA -0.576 57.345 58.000 -0.132 0.000 1.191 378 F CB 0.856 39.767 39.000 -0.150 0.000 1.128 378 F HN 0.413 nan 8.300 nan 0.000 0.533 379 L N 3.147 124.398 121.223 0.047 0.000 2.628 379 L HA 0.480 4.820 4.340 0.001 0.000 0.229 379 L C 0.256 177.154 176.870 0.046 0.000 1.137 379 L CA 0.120 54.992 54.840 0.052 0.000 0.909 379 L CB -0.863 41.229 42.059 0.055 0.000 1.137 379 L HN 0.670 nan 8.230 nan 0.000 0.470 380 A N -2.401 120.466 122.820 0.078 0.000 2.590 380 A HA 0.679 5.000 4.320 0.001 0.000 0.296 380 A C -0.102 177.490 177.584 0.013 0.000 1.050 380 A CA -0.055 52.000 52.037 0.031 0.000 0.697 380 A CB 0.304 19.305 19.000 0.001 0.000 1.277 380 A HN 0.429 nan 8.150 nan 0.000 0.411 381 G N -0.064 108.705 108.800 -0.050 0.000 2.498 381 G HA2 0.061 4.022 3.960 0.001 0.000 0.651 381 G HA3 0.061 4.022 3.960 0.001 0.000 0.651 381 G C 0.350 175.208 174.900 -0.070 0.000 1.284 381 G CA 0.552 45.582 45.100 -0.117 0.000 0.950 381 G HN 1.556 nan 8.290 nan 0.000 0.511 382 H N 0.445 119.363 119.070 -0.254 0.000 2.276 382 H HA 0.147 4.703 4.556 0.001 0.000 0.307 382 H C 1.223 176.406 175.328 -0.241 0.000 1.061 382 H CA 1.136 57.059 56.048 -0.209 0.000 1.336 382 H CB 0.051 29.703 29.762 -0.183 0.000 1.396 382 H HN 0.288 nan 8.280 nan 0.000 0.503 383 K N 1.243 121.423 120.400 -0.368 0.000 2.249 383 K HA -0.008 4.313 4.320 0.001 0.000 0.280 383 K C -0.295 176.057 176.600 -0.414 0.000 1.033 383 K CA 0.173 56.204 56.287 -0.426 0.000 0.946 383 K CB 0.954 33.195 32.500 -0.430 0.000 1.005 383 K HN 0.434 nan 8.250 nan 0.000 0.469 384 E N 0.344 120.425 120.200 -0.199 0.000 2.476 384 E HA -0.256 4.095 4.350 0.001 0.000 0.251 384 E C -0.480 176.126 176.600 0.010 0.000 1.130 384 E CA 0.206 56.569 56.400 -0.061 0.000 0.736 384 E CB -1.085 28.633 29.700 0.029 0.000 1.298 384 E HN 0.401 nan 8.360 nan 0.000 0.400 385 N N 0.974 119.658 118.700 -0.026 0.000 2.602 385 N HA 0.123 4.863 4.740 0.001 0.000 0.238 385 N C 0.759 176.288 175.510 0.032 0.000 1.084 385 N CA 0.021 53.084 53.050 0.022 0.000 0.952 385 N CB 1.337 39.822 38.487 -0.003 0.000 1.244 385 N HN 0.080 nan 8.380 nan 0.000 0.512 386 V N 4.862 124.802 119.914 0.042 0.000 2.439 386 V HA -0.267 3.854 4.120 0.001 0.000 0.253 386 V C 2.004 178.144 176.094 0.077 0.000 1.074 386 V CA 1.653 63.983 62.300 0.050 0.000 1.076 386 V CB -0.333 31.515 31.823 0.042 0.000 0.664 386 V HN 0.669 nan 8.190 nan 0.000 0.461 387 I N -1.002 119.623 120.570 0.093 0.000 2.315 387 I HA -0.233 3.937 4.170 0.001 0.000 0.248 387 I C 2.603 178.789 176.117 0.114 0.000 1.117 387 I CA 1.445 62.826 61.300 0.136 0.000 1.404 387 I CB -0.675 37.407 38.000 0.136 0.000 1.071 387 I HN 0.224 nan 8.210 nan 0.000 0.419 388 R N 0.824 121.366 120.500 0.069 0.000 2.159 388 R HA -0.137 4.204 4.340 0.001 0.000 0.237 388 R C 1.751 178.083 176.300 0.053 0.000 1.131 388 R CA 0.958 57.092 56.100 0.055 0.000 0.982 388 R CB -0.007 30.317 30.300 0.039 0.000 0.868 388 R HN 0.455 nan 8.270 nan 0.000 0.453 389 Q N 0.204 120.035 119.800 0.051 0.000 2.322 389 Q HA 0.074 4.414 4.340 0.001 0.000 0.203 389 Q C -0.332 175.695 176.000 0.046 0.000 0.923 389 Q CA 0.412 56.239 55.803 0.041 0.000 0.949 389 Q CB 0.288 29.044 28.738 0.031 0.000 1.039 389 Q HN 0.240 nan 8.270 nan 0.000 0.496 390 I N 2.886 123.493 120.570 0.062 0.000 2.315 390 I HA 0.189 4.359 4.170 0.001 0.000 0.291 390 I C -1.930 174.213 176.117 0.044 0.000 1.006 390 I CA -2.129 59.200 61.300 0.048 0.000 1.265 390 I CB 0.716 38.746 38.000 0.049 0.000 1.387 390 I HN -0.091 nan 8.210 nan 0.000 0.475 391 P HA 0.191 nan 4.420 nan 0.000 0.272 391 P C 0.747 178.063 177.300 0.026 0.000 1.254 391 P CA -0.391 62.724 63.100 0.024 0.000 0.795 391 P CB 0.820 32.529 31.700 0.014 0.000 1.022 392 R N -0.264 120.251 120.500 0.025 0.000 2.113 392 R HA -0.243 4.097 4.340 0.001 0.000 0.231 392 R C 2.381 178.693 176.300 0.020 0.000 1.129 392 R CA 2.313 58.430 56.100 0.028 0.000 0.915 392 R CB -0.831 29.484 30.300 0.024 0.000 0.837 392 R HN 0.546 nan 8.270 nan 0.000 0.430 393 Q N 0.329 120.134 119.800 0.008 0.000 2.181 393 Q HA -0.137 4.204 4.340 0.001 0.000 0.205 393 Q C 1.833 177.824 176.000 -0.015 0.000 0.980 393 Q CA 1.674 57.477 55.803 -0.001 0.000 0.862 393 Q CB 0.029 28.765 28.738 -0.003 0.000 0.905 393 Q HN 0.197 nan 8.270 nan 0.000 0.429 394 V N 0.153 120.054 119.914 -0.021 0.000 2.244 394 V HA -0.247 3.873 4.120 0.001 0.000 0.244 394 V C 2.403 178.446 176.094 -0.085 0.000 1.042 394 V CA 1.790 64.061 62.300 -0.050 0.000 1.006 394 V CB -1.085 30.711 31.823 -0.046 0.000 0.641 394 V HN 0.637 nan 8.190 nan 0.000 0.446 395 S N 0.362 116.032 115.700 -0.050 0.000 2.387 395 S HA -0.334 4.137 4.470 0.001 0.000 0.230 395 S C 1.820 176.410 174.600 -0.016 0.000 1.035 395 S CA 2.366 60.541 58.200 -0.043 0.000 1.014 395 S CB -0.636 62.633 63.200 0.114 0.000 0.836 395 S HN 0.692 nan 8.310 nan 0.000 0.466 396 D N 1.098 121.507 120.400 0.014 0.000 2.084 396 D HA -0.056 4.585 4.640 0.001 0.000 0.194 396 D C 1.809 178.099 176.300 -0.016 0.000 0.990 396 D CA 1.464 55.480 54.000 0.027 0.000 0.826 396 D CB -0.457 40.355 40.800 0.021 0.000 0.971 396 D HN 0.508 nan 8.370 nan 0.000 0.453 397 L N -0.358 120.833 121.223 -0.053 0.000 2.633 397 L HA -0.029 4.312 4.340 0.001 0.000 0.235 397 L C 1.560 178.353 176.870 -0.129 0.000 1.163 397 L CA 0.873 55.671 54.840 -0.071 0.000 0.859 397 L CB -0.198 41.822 42.059 -0.066 0.000 0.973 397 L HN 0.164 nan 8.230 nan 0.000 0.451 398 T N -1.736 112.677 114.554 -0.235 0.000 2.999 398 T HA 0.179 4.529 4.350 0.001 0.000 0.247 398 T C 0.201 174.606 174.700 -0.491 0.000 1.012 398 T CA 0.068 61.905 62.100 -0.438 0.000 1.048 398 T CB 0.210 68.653 68.868 -0.709 0.000 1.020 398 T HN -0.124 nan 8.240 nan 0.000 0.478 399 F N 1.033 120.981 119.950 -0.004 0.000 2.470 399 F HA 0.454 4.981 4.527 0.001 0.000 0.329 399 F C -1.835 173.961 175.800 -0.007 0.000 1.072 399 F CA -2.834 55.163 58.000 -0.006 0.000 0.989 399 F CB 0.608 39.605 39.000 -0.005 0.000 1.193 399 F HN -0.229 nan 8.300 nan 0.000 0.481 400 P HA -0.034 nan 4.420 nan 0.000 0.223 400 P C 0.897 178.249 177.300 0.087 0.000 1.144 400 P CA 0.953 64.113 63.100 0.099 0.000 0.783 400 P CB 0.039 31.782 31.700 0.070 0.000 0.771 401 G N -0.614 108.259 108.800 0.122 0.000 2.735 401 G HA2 0.322 4.283 3.960 0.001 0.000 0.192 401 G HA3 0.322 4.283 3.960 0.001 0.000 0.192 401 G C -0.605 174.348 174.900 0.087 0.000 1.547 401 G CA 0.036 45.186 45.100 0.083 0.000 1.080 401 G HN 0.248 nan 8.290 nan 0.000 0.569 402 S N -2.081 113.666 115.700 0.077 0.000 2.614 402 S HA 0.481 4.951 4.470 0.001 0.000 0.275 402 S C 1.264 175.905 174.600 0.068 0.000 1.161 402 S CA 0.594 58.832 58.200 0.064 0.000 0.969 402 S CB 1.094 64.316 63.200 0.038 0.000 1.059 402 S HN 1.681 nan 8.310 nan 0.000 0.482 403 G N 4.608 113.453 108.800 0.074 0.000 3.081 403 G HA2 -0.426 3.535 3.960 0.001 0.000 0.282 403 G HA3 -0.426 3.535 3.960 0.001 0.000 0.282 403 G C 1.014 175.949 174.900 0.058 0.000 1.102 403 G CA 2.111 47.254 45.100 0.070 0.000 0.851 403 G HN 0.958 nan 8.290 nan 0.000 0.691 404 E N -0.634 119.588 120.200 0.038 0.000 2.079 404 E HA 0.106 4.457 4.350 0.001 0.000 0.191 404 E C 2.224 178.832 176.600 0.014 0.000 0.961 404 E CA 0.546 56.960 56.400 0.024 0.000 0.823 404 E CB -0.599 29.110 29.700 0.016 0.000 0.789 404 E HN 0.511 nan 8.360 nan 0.000 0.459 405 E N 0.857 121.065 120.200 0.013 0.000 2.284 405 E HA -0.192 4.159 4.350 0.001 0.000 0.200 405 E C 1.861 178.455 176.600 -0.009 0.000 1.008 405 E CA 1.128 57.529 56.400 0.002 0.000 0.829 405 E CB 0.207 29.913 29.700 0.010 0.000 0.744 405 E HN 0.152 nan 8.360 nan 0.000 0.491 406 V N -0.062 119.855 119.914 0.006 0.000 3.085 406 V HA -0.083 4.038 4.120 0.001 0.000 0.245 406 V C 2.103 178.188 176.094 -0.015 0.000 1.114 406 V CA 1.140 63.429 62.300 -0.018 0.000 1.108 406 V CB 0.224 32.082 31.823 0.057 0.000 0.798 406 V HN 0.245 nan 8.190 nan 0.000 0.471 407 E N 0.368 120.578 120.200 0.018 0.000 2.077 407 E HA -0.269 4.082 4.350 0.001 0.000 0.193 407 E C 2.133 178.729 176.600 -0.008 0.000 0.989 407 E CA 1.464 57.874 56.400 0.017 0.000 0.800 407 E CB -0.121 29.594 29.700 0.026 0.000 0.746 407 E HN 0.602 nan 8.360 nan 0.000 0.452 408 E N 0.965 121.157 120.200 -0.014 0.000 2.035 408 E HA -0.261 4.090 4.350 0.001 0.000 0.204 408 E C 2.279 178.854 176.600 -0.042 0.000 1.025 408 E CA 1.542 57.926 56.400 -0.026 0.000 0.835 408 E CB -0.468 29.218 29.700 -0.023 0.000 0.764 408 E HN 0.393 nan 8.360 nan 0.000 0.457 409 L N 0.625 121.815 121.223 -0.055 0.000 2.012 409 L HA -0.223 4.118 4.340 0.001 0.000 0.210 409 L C 2.742 179.567 176.870 -0.074 0.000 1.073 409 L CA 1.087 55.883 54.840 -0.072 0.000 0.748 409 L CB -0.292 41.707 42.059 -0.099 0.000 0.891 409 L HN 0.233 nan 8.230 nan 0.000 0.431 410 L N -0.398 120.784 121.223 -0.068 0.000 1.963 410 L HA -0.266 4.075 4.340 0.001 0.000 0.220 410 L C 2.007 178.847 176.870 -0.049 0.000 1.076 410 L CA 1.602 56.410 54.840 -0.053 0.000 0.772 410 L CB -0.930 41.113 42.059 -0.027 0.000 0.892 410 L HN 0.380 nan 8.230 nan 0.000 0.435 411 E N 0.144 120.315 120.200 -0.048 0.000 2.365 411 E HA -0.037 4.314 4.350 0.001 0.000 0.188 411 E C 0.870 177.396 176.600 -0.125 0.000 1.102 411 E CA 0.084 56.429 56.400 -0.092 0.000 0.927 411 E CB -0.516 29.134 29.700 -0.083 0.000 1.073 411 E HN 0.502 nan 8.360 nan 0.000 0.467 412 N N 1.179 119.822 118.700 -0.094 0.000 2.354 412 N HA -0.100 4.640 4.740 0.001 0.000 0.179 412 N C 0.757 176.208 175.510 -0.098 0.000 1.021 412 N CA 0.486 53.484 53.050 -0.088 0.000 0.887 412 N CB -0.073 38.373 38.487 -0.068 0.000 0.974 412 N HN 0.149 nan 8.380 nan 0.000 0.437 413 Q N 2.500 122.237 119.800 -0.106 0.000 2.337 413 Q HA 0.011 4.352 4.340 0.001 0.000 0.255 413 Q C 0.607 176.527 176.000 -0.134 0.000 1.205 413 Q CA 0.248 55.991 55.803 -0.101 0.000 0.902 413 Q CB 0.179 28.867 28.738 -0.083 0.000 1.433 413 Q HN 0.228 nan 8.270 nan 0.000 0.471 414 K N 2.459 122.799 120.400 -0.099 0.000 2.049 414 K HA -0.223 4.098 4.320 0.001 0.000 0.219 414 K C 0.501 177.046 176.600 -0.091 0.000 1.056 414 K CA 1.868 58.101 56.287 -0.090 0.000 0.946 414 K CB -0.301 32.181 32.500 -0.030 0.000 0.723 414 K HN 0.559 nan 8.250 nan 0.000 0.453 415 E N 0.146 120.324 120.200 -0.036 0.000 3.099 415 E HA 0.185 4.535 4.350 0.001 0.000 0.259 415 E C 0.982 177.541 176.600 -0.068 0.000 1.274 415 E CA -0.327 56.073 56.400 0.000 0.000 1.111 415 E CB 1.152 30.914 29.700 0.102 0.000 1.327 415 E HN 0.044 nan 8.360 nan 0.000 0.652 416 S N -1.388 114.247 115.700 -0.109 0.000 3.200 416 S HA 0.109 4.580 4.470 0.001 0.000 0.209 416 S C 1.518 175.691 174.600 -0.712 0.000 0.869 416 S CA -0.042 57.898 58.200 -0.433 0.000 0.820 416 S CB -0.163 62.709 63.200 -0.547 0.000 0.834 416 S HN 0.429 nan 8.310 nan 0.000 0.622 417 Y N 0.083 120.189 120.300 -0.325 0.000 2.472 417 Y HA 0.462 5.013 4.550 0.001 0.000 0.288 417 Y C 0.013 175.797 175.900 -0.193 0.000 1.154 417 Y CA -0.405 57.380 58.100 -0.525 0.000 1.238 417 Y CB 0.068 37.866 38.460 -1.103 0.000 1.287 417 Y HN 0.099 nan 8.280 nan 0.000 0.524 418 F N 1.091 121.306 119.950 0.441 0.000 2.404 418 F HA 0.536 5.064 4.527 0.001 0.000 0.339 418 F C 0.051 176.006 175.800 0.259 0.000 1.105 418 F CA -1.681 56.555 58.000 0.393 0.000 1.087 418 F CB 1.171 40.376 39.000 0.341 0.000 1.143 418 F HN -0.247 nan 8.300 nan 0.000 0.491 419 V N -1.067 118.956 119.914 0.182 0.000 3.078 419 V HA 0.568 4.689 4.120 0.001 0.000 0.311 419 V C -0.994 174.726 176.094 -0.623 0.000 1.138 419 V CA -1.080 61.086 62.300 -0.223 0.000 1.007 419 V CB 1.941 33.690 31.823 -0.122 0.000 1.045 419 V HN 0.669 nan 8.190 nan 0.000 0.432 420 D N 2.424 122.131 120.400 -1.154 0.000 2.434 420 D HA 0.382 5.023 4.640 0.001 0.000 0.252 420 D C 0.815 176.929 176.300 -0.309 0.000 1.185 420 D CA 0.982 54.495 54.000 -0.811 0.000 0.886 420 D CB 1.149 41.627 40.800 -0.537 0.000 1.148 420 D HN 1.065 nan 8.370 nan 0.000 0.483 421 G N 3.998 112.694 108.800 -0.173 0.000 4.098 421 G HA2 -0.013 3.947 3.960 0.001 0.000 0.300 421 G HA3 -0.013 3.947 3.960 0.001 0.000 0.300 421 G C 0.197 175.072 174.900 -0.042 0.000 1.187 421 G CA -0.506 44.547 45.100 -0.079 0.000 0.964 421 G HN 0.588 nan 8.290 nan 0.000 0.559 422 Q N 2.026 121.801 119.800 -0.041 0.000 2.263 422 Q HA 0.161 4.501 4.340 0.001 0.000 0.270 422 Q C -1.628 174.364 176.000 -0.013 0.000 1.104 422 Q CA -1.128 54.666 55.803 -0.015 0.000 0.909 422 Q CB 0.682 29.417 28.738 -0.005 0.000 1.214 422 Q HN 0.134 nan 8.270 nan 0.000 0.400 423 P HA -0.070 nan 4.420 nan 0.000 0.274 423 P C -0.592 176.702 177.300 -0.009 0.000 1.248 423 P CA 0.214 63.310 63.100 -0.008 0.000 0.827 423 P CB 0.322 32.020 31.700 -0.003 0.000 0.972 424 R N 0.000 120.494 120.500 -0.009 0.000 2.786 424 R HA 0.000 4.341 4.340 0.001 0.000 0.208 424 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 424 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535