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_F 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 0.000 174.687 174.700 -0.022 0.000 1.109 241 T CA 0.000 62.102 62.100 0.003 0.000 1.349 241 T CB 0.000 68.883 68.868 0.026 0.000 0.612 242 L N 1.587 122.786 121.223 -0.041 0.000 1.622 242 L HA -0.113 4.227 4.340 0.000 0.000 0.547 242 L C 1.154 177.965 176.870 -0.099 0.000 0.999 242 L CA -0.042 54.750 54.840 -0.080 0.000 1.170 242 L CB -0.728 41.269 42.059 -0.104 0.000 2.042 242 L HN 0.723 nan 8.230 nan 0.000 1.095 243 S N -1.368 114.282 115.700 -0.085 0.000 2.501 243 S HA 0.081 4.551 4.470 0.000 0.000 0.220 243 S C 0.739 175.274 174.600 -0.108 0.000 0.997 243 S CA 0.555 58.706 58.200 -0.081 0.000 0.919 243 S CB 0.254 63.421 63.200 -0.054 0.000 0.778 243 S HN 0.748 nan 8.310 nan 0.000 0.523 244 S N 1.416 117.040 115.700 -0.128 0.000 2.300 244 S HA 0.424 4.894 4.470 0.000 0.000 0.172 244 S C -0.610 173.868 174.600 -0.202 0.000 1.484 244 S CA -0.991 57.124 58.200 -0.141 0.000 1.265 244 S CB 0.051 63.199 63.200 -0.086 0.000 1.313 244 S HN 0.528 nan 8.310 nan 0.000 0.387 245 Q N 0.980 120.553 119.800 -0.378 0.000 2.204 245 Q HA 0.684 5.024 4.340 0.000 0.000 0.254 245 Q C -0.538 175.069 176.000 -0.655 0.000 0.981 245 Q CA -0.942 54.463 55.803 -0.662 0.000 0.897 245 Q CB 1.044 29.053 28.738 -1.216 0.000 1.273 245 Q HN 0.331 nan 8.270 nan 0.000 0.464 246 D N -1.189 118.994 120.400 -0.362 0.000 4.420 246 D HA -0.040 4.600 4.640 0.000 0.000 0.119 246 D C -0.569 175.892 176.300 0.269 0.000 0.401 246 D CA 0.284 54.362 54.000 0.130 0.000 0.584 246 D CB 0.332 41.136 40.800 0.006 0.000 1.641 246 D HN 0.363 nan 8.370 nan 0.000 0.036 247 K N 0.441 121.010 120.400 0.281 0.000 2.989 247 K HA 0.536 4.856 4.320 0.000 0.000 0.260 247 K C -2.507 174.267 176.600 0.290 0.000 0.982 247 K CA -0.602 55.809 56.287 0.206 0.000 1.553 247 K CB -1.082 31.489 32.500 0.119 0.000 3.152 247 K HN -0.142 nan 8.250 nan 0.000 0.970 248 P HA 0.190 nan 4.420 nan 0.000 0.271 248 P C -0.982 176.555 177.300 0.394 0.000 1.216 248 P CA 0.240 63.447 63.100 0.179 0.000 0.776 248 P CB 0.273 32.031 31.700 0.097 0.000 0.881 249 F N -0.379 119.569 119.950 -0.004 0.000 2.640 249 F HA 0.458 4.986 4.527 0.000 0.000 0.324 249 F C 0.264 176.060 175.800 -0.006 0.000 1.077 249 F CA -2.299 55.699 58.000 -0.004 0.000 0.965 249 F CB -0.347 38.651 39.000 -0.004 0.000 1.351 249 F HN 0.081 nan 8.300 nan 0.000 0.487 250 N N 1.347 120.181 118.700 0.224 0.000 2.514 250 N HA 0.514 5.254 4.740 0.000 0.000 0.277 250 N C -0.914 174.626 175.510 0.051 0.000 1.126 250 N CA -0.544 52.566 53.050 0.099 0.000 0.978 250 N CB 0.727 39.255 38.487 0.069 0.000 1.106 250 N HN 0.682 nan 8.380 nan 0.000 0.461 251 L N -1.082 120.148 121.223 0.011 0.000 2.307 251 L HA 0.685 5.025 4.340 0.000 0.000 0.284 251 L C 0.426 177.286 176.870 -0.017 0.000 1.023 251 L CA -0.826 54.005 54.840 -0.015 0.000 0.810 251 L CB 1.700 43.737 42.059 -0.037 0.000 1.231 251 L HN 0.426 nan 8.230 nan 0.000 0.423 252 R N 1.643 122.128 120.500 -0.026 0.000 3.237 252 R HA 0.640 4.980 4.340 0.000 0.000 0.193 252 R C -0.677 175.579 176.300 -0.074 0.000 1.551 252 R CA -0.682 55.390 56.100 -0.046 0.000 0.855 252 R CB 1.441 31.713 30.300 -0.047 0.000 2.062 252 R HN 0.788 nan 8.270 nan 0.000 0.507 253 S N 0.688 116.313 115.700 -0.124 0.000 2.395 253 S HA 0.225 4.696 4.470 0.000 0.000 0.207 253 S C -0.095 174.380 174.600 -0.208 0.000 1.454 253 S CA -0.623 57.456 58.200 -0.201 0.000 1.211 253 S CB 1.471 64.488 63.200 -0.305 0.000 1.093 253 S HN 0.522 nan 8.310 nan 0.000 0.472 254 R N 2.583 123.059 120.500 -0.040 0.000 1.369 254 R HA 0.090 4.431 4.340 0.000 0.000 0.097 254 R C 0.030 176.438 176.300 0.179 0.000 0.565 254 R CA 0.990 57.115 56.100 0.043 0.000 1.907 254 R CB -0.138 30.180 30.300 0.030 0.000 0.513 254 R HN 0.429 nan 8.270 nan 0.000 0.743 255 D N 0.216 120.715 120.400 0.166 0.000 2.193 255 D HA 0.311 4.951 4.640 0.000 0.000 0.249 255 D C -2.189 174.186 176.300 0.125 0.000 1.034 255 D CA -1.536 52.562 54.000 0.163 0.000 0.902 255 D CB 1.355 42.198 40.800 0.072 0.000 1.182 255 D HN 0.302 nan 8.370 nan 0.000 0.436 256 P HA 0.214 nan 4.420 nan 0.000 0.282 256 P C 0.905 178.089 177.300 -0.192 0.000 1.249 256 P CA -0.367 62.522 63.100 -0.352 0.000 0.806 256 P CB 1.120 32.468 31.700 -0.587 0.000 0.984 257 I N -1.664 118.747 120.570 -0.264 0.000 2.703 257 I HA 0.137 4.308 4.170 0.000 0.000 0.259 257 I C -0.248 175.720 176.117 -0.249 0.000 1.151 257 I CA 0.869 61.971 61.300 -0.331 0.000 1.470 257 I CB -0.137 37.516 38.000 -0.579 0.000 1.112 257 I HN 0.002 nan 8.210 nan 0.000 0.437 258 Y N 1.832 122.107 120.300 -0.042 0.000 2.332 258 Y HA 0.643 5.193 4.550 0.000 0.000 0.326 258 Y C -0.168 175.810 175.900 0.130 0.000 0.978 258 Y CA -1.680 56.469 58.100 0.082 0.000 1.205 258 Y CB 1.466 39.888 38.460 -0.063 0.000 1.131 258 Y HN 0.038 nan 8.280 nan 0.000 0.462 259 S N 3.622 119.503 115.700 0.303 0.000 2.549 259 S HA 0.864 5.335 4.470 0.000 0.000 0.280 259 S C -0.816 173.890 174.600 0.178 0.000 1.109 259 S CA -0.309 58.001 58.200 0.183 0.000 0.905 259 S CB 1.484 64.714 63.200 0.050 0.000 1.081 259 S HN 0.912 nan 8.310 nan 0.000 0.477 260 N N 1.652 120.439 118.700 0.144 0.000 3.453 260 N HA 0.169 4.909 4.740 0.000 0.000 0.350 260 N C -0.247 175.274 175.510 0.019 0.000 1.449 260 N CA 0.034 53.139 53.050 0.092 0.000 0.863 260 N CB -0.406 38.145 38.487 0.108 0.000 2.022 260 N HN 0.471 nan 8.380 nan 0.000 0.473 261 N N -0.901 117.776 118.700 -0.038 0.000 2.463 261 N HA -0.012 4.728 4.740 0.000 0.000 0.181 261 N C 0.524 175.850 175.510 -0.307 0.000 1.078 261 N CA 0.964 53.899 53.050 -0.193 0.000 0.902 261 N CB -0.410 37.921 38.487 -0.259 0.000 0.970 261 N HN 0.576 nan 8.380 nan 0.000 0.451 262 Y N 0.405 120.675 120.300 -0.049 0.000 2.301 262 Y HA 0.378 4.928 4.550 0.000 0.000 0.295 262 Y C 1.823 177.479 175.900 -0.406 0.000 1.119 262 Y CA 0.782 58.805 58.100 -0.128 0.000 1.162 262 Y CB 0.013 38.475 38.460 0.003 0.000 1.046 262 Y HN 0.232 nan 8.280 nan 0.000 0.538 263 G N -0.876 107.626 108.800 -0.497 0.000 2.554 263 G HA2 0.584 4.544 3.960 0.000 0.000 0.306 263 G HA3 0.584 4.544 3.960 0.000 0.000 0.306 263 G C -1.729 172.888 174.900 -0.472 0.000 1.320 263 G CA -1.111 43.432 45.100 -0.928 0.000 0.800 263 G HN -0.089 nan 8.290 nan 0.000 0.481 264 K N -0.803 119.400 120.400 -0.328 0.000 2.482 264 K HA 0.752 5.073 4.320 0.000 0.000 0.257 264 K C -1.881 174.766 176.600 0.078 0.000 0.969 264 K CA -0.936 55.349 56.287 -0.002 0.000 0.842 264 K CB 2.890 35.316 32.500 -0.123 0.000 1.359 264 K HN 0.325 nan 8.250 nan 0.000 0.441 265 L N 2.476 123.712 121.223 0.022 0.000 2.476 265 L HA 0.423 4.763 4.340 0.000 0.000 0.269 265 L C -1.939 174.842 176.870 -0.148 0.000 0.965 265 L CA -0.544 54.331 54.840 0.059 0.000 0.845 265 L CB 1.225 43.429 42.059 0.241 0.000 1.259 265 L HN 0.655 nan 8.230 nan 0.000 0.403 266 Y N 3.752 124.080 120.300 0.047 0.000 2.575 266 Y HA 0.392 4.942 4.550 0.000 0.000 0.326 266 Y C 0.468 176.366 175.900 -0.002 0.000 0.979 266 Y CA -0.488 57.617 58.100 0.009 0.000 1.286 266 Y CB 1.241 39.708 38.460 0.012 0.000 1.093 266 Y HN 0.530 nan 8.280 nan 0.000 0.501 267 E N 4.414 124.667 120.200 0.088 0.000 2.191 267 E HA 0.539 4.889 4.350 0.000 0.000 0.274 267 E C -1.378 175.245 176.600 0.039 0.000 0.948 267 E CA -0.555 55.876 56.400 0.052 0.000 0.802 267 E CB 1.395 31.093 29.700 -0.004 0.000 1.137 267 E HN 0.658 nan 8.360 nan 0.000 0.397 268 I N 3.364 123.953 120.570 0.032 0.000 2.436 268 I HA 0.227 4.397 4.170 0.000 0.000 0.289 268 I C 0.342 176.459 176.117 0.000 0.000 1.010 268 I CA -0.569 60.739 61.300 0.013 0.000 1.098 268 I CB 2.044 40.049 38.000 0.008 0.000 1.266 268 I HN 0.636 nan 8.210 nan 0.000 0.434 269 T N 2.289 116.837 114.554 -0.010 0.000 2.870 269 T HA 0.515 4.865 4.350 0.000 0.000 0.277 269 T C -2.376 172.314 174.700 -0.017 0.000 1.000 269 T CA -1.811 60.281 62.100 -0.013 0.000 0.982 269 T CB 1.772 70.630 68.868 -0.016 0.000 1.249 269 T HN 0.229 nan 8.240 nan 0.000 0.589 270 P HA 0.184 nan 4.420 nan 0.000 0.245 270 P C 1.025 178.313 177.300 -0.021 0.000 1.203 270 P CA 0.297 63.386 63.100 -0.019 0.000 0.792 270 P CB 0.151 31.843 31.700 -0.015 0.000 0.997 271 E N 1.246 121.434 120.200 -0.019 0.000 2.285 271 E HA -0.068 4.282 4.350 0.000 0.000 0.194 271 E C 0.898 177.485 176.600 -0.023 0.000 0.997 271 E CA 0.827 57.216 56.400 -0.019 0.000 0.845 271 E CB -0.169 29.522 29.700 -0.016 0.000 0.782 271 E HN 0.466 nan 8.360 nan 0.000 0.491 272 K N 0.731 121.115 120.400 -0.026 0.000 3.084 272 K HA 0.270 4.590 4.320 0.000 0.000 0.210 272 K C -0.301 176.273 176.600 -0.043 0.000 1.137 272 K CA -0.291 55.977 56.287 -0.032 0.000 1.010 272 K CB 0.163 32.648 32.500 -0.027 0.000 0.806 272 K HN -0.175 nan 8.250 nan 0.000 0.460 273 N N 0.886 119.558 118.700 -0.047 0.000 2.976 273 N HA -0.011 4.729 4.740 0.000 0.000 0.249 273 N C -0.337 175.137 175.510 -0.061 0.000 1.258 273 N CA 0.046 53.058 53.050 -0.063 0.000 0.864 273 N CB 2.079 40.531 38.487 -0.057 0.000 1.551 273 N HN 0.094 nan 8.380 nan 0.000 0.607 274 S N 1.759 117.412 115.700 -0.078 0.000 2.374 274 S HA -0.190 4.281 4.470 0.000 0.000 0.227 274 S C 1.585 176.152 174.600 -0.054 0.000 1.037 274 S CA 1.646 59.807 58.200 -0.065 0.000 1.024 274 S CB 0.169 63.322 63.200 -0.078 0.000 0.861 274 S HN 0.613 nan 8.310 nan 0.000 0.456 275 Q N -0.501 119.258 119.800 -0.068 0.000 2.061 275 Q HA -0.113 4.228 4.340 0.000 0.000 0.204 275 Q C 2.026 178.008 176.000 -0.030 0.000 0.984 275 Q CA 1.395 57.171 55.803 -0.045 0.000 0.846 275 Q CB -0.212 28.496 28.738 -0.051 0.000 0.902 275 Q HN 0.375 nan 8.270 nan 0.000 0.421 276 L N 0.169 121.372 121.223 -0.033 0.000 2.313 276 L HA -0.081 4.259 4.340 0.000 0.000 0.214 276 L C 2.213 179.071 176.870 -0.020 0.000 1.119 276 L CA 1.312 56.138 54.840 -0.023 0.000 0.809 276 L CB -0.551 41.495 42.059 -0.022 0.000 0.933 276 L HN 0.110 nan 8.230 nan 0.000 0.449 277 R N -0.037 120.448 120.500 -0.025 0.000 2.064 277 R HA -0.146 4.194 4.340 0.000 0.000 0.228 277 R C 1.875 178.166 176.300 -0.015 0.000 1.144 277 R CA 1.845 57.933 56.100 -0.020 0.000 0.932 277 R CB -0.257 30.028 30.300 -0.025 0.000 0.833 277 R HN 0.327 nan 8.270 nan 0.000 0.429 278 D N 0.561 120.952 120.400 -0.015 0.000 2.157 278 D HA -0.236 4.404 4.640 0.000 0.000 0.191 278 D C 1.870 178.166 176.300 -0.008 0.000 1.004 278 D CA 1.367 55.361 54.000 -0.010 0.000 0.854 278 D CB -0.201 40.594 40.800 -0.008 0.000 0.936 278 D HN 0.232 nan 8.370 nan 0.000 0.446 279 L N 0.212 121.429 121.223 -0.009 0.000 2.270 279 L HA -0.027 4.313 4.340 0.000 0.000 0.210 279 L C -0.085 176.780 176.870 -0.008 0.000 1.104 279 L CA 0.804 55.640 54.840 -0.007 0.000 0.804 279 L CB -0.297 41.758 42.059 -0.008 0.000 0.937 279 L HN -0.069 nan 8.230 nan 0.000 0.450 280 D N -0.903 119.492 120.400 -0.009 0.000 2.739 280 D HA -0.202 4.438 4.640 0.000 0.000 0.240 280 D C -0.626 175.670 176.300 -0.007 0.000 1.114 280 D CA 0.455 54.450 54.000 -0.008 0.000 0.695 280 D CB -0.755 40.041 40.800 -0.007 0.000 1.078 280 D HN 0.013 nan 8.370 nan 0.000 0.434 281 I N 0.656 121.221 120.570 -0.007 0.000 2.689 281 I HA 0.535 4.705 4.170 0.000 0.000 0.299 281 I C -0.524 175.591 176.117 -0.003 0.000 1.059 281 I CA -0.960 60.337 61.300 -0.005 0.000 1.055 281 I CB 1.877 39.875 38.000 -0.004 0.000 1.243 281 I HN 0.180 nan 8.210 nan 0.000 0.425 282 L N 6.091 127.315 121.223 0.002 0.000 2.354 282 L HA 0.823 5.163 4.340 0.000 0.000 0.269 282 L C -1.939 174.941 176.870 0.017 0.000 1.005 282 L CA -0.618 54.226 54.840 0.007 0.000 0.819 282 L CB 1.987 44.050 42.059 0.007 0.000 1.311 282 L HN 0.523 nan 8.230 nan 0.000 0.423 283 L N 3.023 124.260 121.223 0.023 0.000 2.301 283 L HA 0.679 5.019 4.340 0.000 0.000 0.264 283 L C -0.660 176.245 176.870 0.058 0.000 1.016 283 L CA -0.598 54.263 54.840 0.035 0.000 0.821 283 L CB 2.074 44.147 42.059 0.024 0.000 1.346 283 L HN 0.813 nan 8.230 nan 0.000 0.429 284 N N -0.446 118.300 118.700 0.078 0.000 2.732 284 N HA 0.444 5.184 4.740 0.000 0.000 0.259 284 N C -1.742 173.848 175.510 0.132 0.000 1.402 284 N CA -0.665 52.458 53.050 0.122 0.000 0.829 284 N CB 1.926 40.498 38.487 0.142 0.000 1.495 284 N HN 0.619 nan 8.380 nan 0.000 0.511 285 C N 1.388 120.812 119.300 0.206 0.000 2.789 285 C HA 0.435 4.896 4.460 0.000 0.000 0.324 285 C C -0.512 174.637 174.990 0.265 0.000 1.042 285 C CA -0.751 58.388 59.018 0.202 0.000 1.396 285 C CB -1.108 26.707 27.740 0.126 0.000 1.870 285 C HN 0.687 nan 8.230 nan 0.000 0.470 286 L N 4.994 126.314 121.223 0.163 0.000 2.313 286 L HA 0.409 4.749 4.340 0.000 0.000 0.282 286 L C -0.051 176.839 176.870 0.034 0.000 1.092 286 L CA 0.507 55.404 54.840 0.094 0.000 0.831 286 L CB 1.069 43.187 42.059 0.098 0.000 1.159 286 L HN 0.764 nan 8.230 nan 0.000 0.442 287 Q N 4.406 124.181 119.800 -0.042 0.000 2.312 287 Q HA 0.700 5.041 4.340 0.000 0.000 0.263 287 Q C -1.238 174.614 176.000 -0.246 0.000 0.995 287 Q CA -0.181 55.572 55.803 -0.085 0.000 0.853 287 Q CB 2.349 31.075 28.738 -0.019 0.000 1.300 287 Q HN 0.662 nan 8.270 nan 0.000 0.448 288 M N 1.585 121.081 119.600 -0.173 0.000 2.643 288 M HA 0.397 4.877 4.480 0.000 0.000 0.276 288 M C -1.669 174.568 176.300 -0.106 0.000 1.200 288 M CA -0.588 54.584 55.300 -0.213 0.000 0.863 288 M CB 2.384 34.858 32.600 -0.210 0.000 1.711 288 M HN 0.614 nan 8.290 nan 0.000 0.492 289 N N 0.876 119.524 118.700 -0.086 0.000 2.404 289 N HA 0.305 5.045 4.740 0.000 0.000 0.297 289 N C -1.386 174.124 175.510 -0.000 0.000 1.163 289 N CA -0.899 52.128 53.050 -0.039 0.000 0.864 289 N CB 1.702 40.161 38.487 -0.046 0.000 1.247 289 N HN 0.631 nan 8.380 nan 0.000 0.510 290 E N 0.316 120.521 120.200 0.008 0.000 2.465 290 E HA 0.009 4.360 4.350 0.000 0.000 0.260 290 E C 0.716 177.345 176.600 0.049 0.000 0.980 290 E CA 0.864 57.281 56.400 0.027 0.000 0.927 290 E CB 0.098 29.810 29.700 0.019 0.000 0.934 290 E HN 0.864 nan 8.360 nan 0.000 0.459 291 G N 2.497 111.335 108.800 0.062 0.000 2.175 291 G HA2 -0.276 3.685 3.960 0.000 0.000 0.244 291 G HA3 -0.276 3.685 3.960 0.000 0.000 0.244 291 G C 0.226 175.195 174.900 0.116 0.000 0.982 291 G CA 0.202 45.350 45.100 0.080 0.000 0.641 291 G HN 0.908 nan 8.290 nan 0.000 0.527 292 A N -0.304 122.592 122.820 0.127 0.000 2.327 292 A HA 0.840 5.160 4.320 0.000 0.000 0.283 292 A C -0.239 177.421 177.584 0.125 0.000 1.127 292 A CA -0.021 52.114 52.037 0.163 0.000 0.810 292 A CB 1.270 20.372 19.000 0.169 0.000 1.066 292 A HN 1.346 nan 8.150 nan 0.000 0.492 293 L N 1.822 123.123 121.223 0.131 0.000 2.365 293 L HA 0.612 4.952 4.340 0.000 0.000 0.273 293 L C -1.312 175.800 176.870 0.404 0.000 1.000 293 L CA -0.411 54.551 54.840 0.205 0.000 0.819 293 L CB 1.618 43.738 42.059 0.102 0.000 1.284 293 L HN 0.651 nan 8.230 nan 0.000 0.418 294 F N 6.500 126.617 119.950 0.279 0.000 2.309 294 F HA 0.349 4.876 4.527 0.000 0.000 0.366 294 F C 0.251 176.177 175.800 0.210 0.000 1.104 294 F CA -1.350 56.843 58.000 0.323 0.000 1.179 294 F CB 0.376 39.624 39.000 0.412 0.000 1.437 294 F HN 0.298 nan 8.300 nan 0.000 0.528 295 V N 4.434 124.513 119.914 0.275 0.000 3.098 295 V HA 0.075 4.195 4.120 0.000 0.000 0.298 295 V C -2.279 173.939 176.094 0.207 0.000 1.200 295 V CA -1.302 61.103 62.300 0.174 0.000 1.321 295 V CB -0.648 31.257 31.823 0.138 0.000 0.947 295 V HN 0.499 nan 8.190 nan 0.000 0.513 296 P HA 0.208 nan 4.420 nan 0.000 0.264 296 P C -0.459 176.961 177.300 0.200 0.000 1.183 296 P CA 0.965 64.173 63.100 0.179 0.000 0.763 296 P CB 0.054 31.813 31.700 0.099 0.000 0.807 297 H N 0.882 119.817 119.070 -0.225 0.000 2.863 297 H HA 0.526 5.082 4.556 0.000 0.000 0.274 297 H C -1.481 173.765 175.328 -0.136 0.000 1.457 297 H CA -0.779 55.019 56.048 -0.417 0.000 1.151 297 H CB 0.557 29.605 29.762 -1.191 0.000 1.844 297 H HN 0.468 nan 8.280 nan 0.000 0.562 298 Y N -0.888 119.178 120.300 -0.391 0.000 2.565 298 Y HA 0.478 5.028 4.550 0.000 0.000 0.330 298 Y C -1.606 174.194 175.900 -0.166 0.000 1.150 298 Y CA -1.147 56.790 58.100 -0.271 0.000 1.055 298 Y CB 0.800 39.184 38.460 -0.127 0.000 1.337 298 Y HN 0.651 nan 8.280 nan 0.000 0.457 299 N N 1.411 120.085 118.700 -0.043 0.000 2.509 299 N HA 0.214 4.954 4.740 0.000 0.000 0.287 299 N C 0.325 175.862 175.510 0.045 0.000 1.121 299 N CA 0.251 53.263 53.050 -0.062 0.000 0.977 299 N CB 2.006 40.472 38.487 -0.035 0.000 1.167 299 N HN 0.891 nan 8.380 nan 0.000 0.476 300 S N 2.192 117.895 115.700 0.005 0.000 2.345 300 S HA -0.117 4.353 4.470 0.000 0.000 0.219 300 S C 1.350 175.992 174.600 0.070 0.000 1.031 300 S CA 0.687 58.931 58.200 0.074 0.000 0.984 300 S CB -0.079 63.141 63.200 0.034 0.000 0.874 300 S HN 0.710 nan 8.310 nan 0.000 0.451 301 R N 0.879 121.398 120.500 0.032 0.000 2.513 301 R HA 0.582 4.922 4.340 0.000 0.000 0.245 301 R C 0.408 176.711 176.300 0.006 0.000 0.908 301 R CA 0.323 56.437 56.100 0.023 0.000 1.023 301 R CB 0.219 30.529 30.300 0.017 0.000 1.338 301 R HN 0.324 nan 8.270 nan 0.000 0.575 302 A N 1.694 124.514 122.820 -0.001 0.000 2.366 302 A HA 0.405 4.726 4.320 0.000 0.000 0.272 302 A C -0.344 177.224 177.584 -0.026 0.000 1.135 302 A CA -0.023 52.008 52.037 -0.011 0.000 0.804 302 A CB 0.637 19.633 19.000 -0.006 0.000 1.064 302 A HN 0.127 nan 8.150 nan 0.000 0.499 303 T N 3.086 117.617 114.554 -0.039 0.000 2.762 303 T HA 0.416 4.766 4.350 0.000 0.000 0.303 303 T C -0.085 174.586 174.700 -0.047 0.000 0.977 303 T CA -0.118 61.943 62.100 -0.066 0.000 0.961 303 T CB 0.234 69.049 68.868 -0.087 0.000 0.944 303 T HN 0.399 nan 8.240 nan 0.000 0.481 304 V N 5.867 125.756 119.914 -0.043 0.000 2.465 304 V HA 0.386 4.506 4.120 0.000 0.000 0.279 304 V C 0.421 176.504 176.094 -0.019 0.000 1.045 304 V CA -0.751 61.540 62.300 -0.015 0.000 0.938 304 V CB 1.103 32.934 31.823 0.013 0.000 0.986 304 V HN 0.779 nan 8.190 nan 0.000 0.467 305 I N 5.904 126.471 120.570 -0.005 0.000 2.291 305 I HA 0.285 4.455 4.170 0.000 0.000 0.290 305 I C -0.236 175.893 176.117 0.021 0.000 1.050 305 I CA -0.144 61.154 61.300 -0.004 0.000 1.245 305 I CB 0.762 38.757 38.000 -0.007 0.000 1.405 305 I HN 0.368 nan 8.210 nan 0.000 0.478 306 L N 7.585 128.825 121.223 0.027 0.000 2.260 306 L HA 0.400 4.740 4.340 0.000 0.000 0.289 306 L C -0.401 176.495 176.870 0.043 0.000 1.057 306 L CA -0.559 54.312 54.840 0.052 0.000 0.811 306 L CB 1.372 43.476 42.059 0.075 0.000 1.184 306 L HN 0.310 nan 8.230 nan 0.000 0.429 307 V N 3.131 123.072 119.914 0.045 0.000 2.435 307 V HA 0.478 4.598 4.120 0.000 0.000 0.290 307 V C 0.450 176.569 176.094 0.041 0.000 1.030 307 V CA -0.729 61.592 62.300 0.035 0.000 0.881 307 V CB 1.564 33.403 31.823 0.026 0.000 0.983 307 V HN 0.822 nan 8.190 nan 0.000 0.445 308 A N 3.713 126.554 122.820 0.036 0.000 2.279 308 A HA 0.408 4.728 4.320 0.000 0.000 0.306 308 A C 0.639 178.239 177.584 0.028 0.000 1.300 308 A CA -0.367 51.692 52.037 0.037 0.000 0.925 308 A CB -0.042 18.981 19.000 0.038 0.000 1.152 308 A HN 0.954 nan 8.150 nan 0.000 0.544 309 N N 1.820 120.537 118.700 0.028 0.000 2.297 309 N HA -0.012 4.728 4.740 0.000 0.000 0.204 309 N C 0.299 175.819 175.510 0.017 0.000 1.036 309 N CA 0.788 53.850 53.050 0.020 0.000 0.991 309 N CB 0.143 38.641 38.487 0.018 0.000 1.198 309 N HN 0.795 nan 8.380 nan 0.000 0.515 310 E N -0.079 120.131 120.200 0.016 0.000 2.102 310 E HA 0.557 4.907 4.350 0.000 0.000 0.263 310 E C -0.430 176.180 176.600 0.016 0.000 0.894 310 E CA -0.741 55.667 56.400 0.013 0.000 0.746 310 E CB 1.125 30.830 29.700 0.008 0.000 1.129 310 E HN 0.560 nan 8.360 nan 0.000 0.416 311 G N 2.375 111.186 108.800 0.018 0.000 2.353 311 G HA2 0.065 4.025 3.960 0.000 0.000 0.424 311 G HA3 0.065 4.025 3.960 0.000 0.000 0.424 311 G C -1.336 173.581 174.900 0.028 0.000 1.320 311 G CA -1.206 43.907 45.100 0.021 0.000 0.995 311 G HN 0.486 nan 8.290 nan 0.000 0.580 312 R N -0.342 120.177 120.500 0.031 0.000 2.480 312 R HA 0.749 5.089 4.340 0.000 0.000 0.306 312 R C -0.196 176.133 176.300 0.048 0.000 0.958 312 R CA -0.147 55.976 56.100 0.037 0.000 0.861 312 R CB 2.018 32.337 30.300 0.032 0.000 1.171 312 R HN 1.167 nan 8.270 nan 0.000 0.445 313 A N 2.685 125.539 122.820 0.057 0.000 2.374 313 A HA 0.459 4.779 4.320 0.000 0.000 0.305 313 A C -1.030 176.599 177.584 0.075 0.000 1.053 313 A CA -0.719 51.363 52.037 0.074 0.000 0.726 313 A CB 1.503 20.557 19.000 0.090 0.000 1.229 313 A HN 0.616 nan 8.150 nan 0.000 0.431 314 E N 0.813 121.062 120.200 0.083 0.000 2.200 314 E HA 0.515 4.865 4.350 0.000 0.000 0.283 314 E C -0.185 176.472 176.600 0.096 0.000 1.015 314 E CA 0.091 56.539 56.400 0.079 0.000 0.819 314 E CB 1.364 31.109 29.700 0.075 0.000 1.081 314 E HN 0.456 nan 8.360 nan 0.000 0.397 315 V N 2.700 122.668 119.914 0.089 0.000 3.234 315 V HA 0.576 4.696 4.120 0.000 0.000 0.317 315 V C -0.364 175.785 176.094 0.092 0.000 1.147 315 V CA -0.783 61.576 62.300 0.098 0.000 1.037 315 V CB 1.791 33.669 31.823 0.092 0.000 1.148 315 V HN 0.642 nan 8.190 nan 0.000 0.455 316 E N 0.775 121.031 120.200 0.094 0.000 2.670 316 E HA 0.319 4.669 4.350 0.000 0.000 0.349 316 E C -1.994 174.663 176.600 0.096 0.000 0.918 316 E CA -0.431 56.025 56.400 0.092 0.000 0.774 316 E CB 1.560 31.302 29.700 0.070 0.000 1.409 316 E HN 0.394 nan 8.360 nan 0.000 0.397 317 L N 1.125 122.437 121.223 0.149 0.000 2.544 317 L HA 0.723 5.063 4.340 0.000 0.000 0.256 317 L C 0.035 177.017 176.870 0.187 0.000 1.097 317 L CA -1.039 53.906 54.840 0.174 0.000 0.812 317 L CB 0.654 42.871 42.059 0.263 0.000 1.440 317 L HN 0.329 nan 8.230 nan 0.000 0.496 318 V N -1.696 118.332 119.914 0.190 0.000 2.932 318 V HA 0.997 5.117 4.120 0.000 0.000 0.307 318 V C -0.633 175.476 176.094 0.024 0.000 1.147 318 V CA 0.283 62.624 62.300 0.069 0.000 0.951 318 V CB 1.632 33.442 31.823 -0.022 0.000 1.031 318 V HN 0.911 nan 8.190 nan 0.000 0.426 319 G N 3.285 112.040 108.800 -0.074 0.000 2.949 319 G HA2 0.802 4.762 3.960 0.000 0.000 0.285 319 G HA3 0.802 4.762 3.960 0.000 0.000 0.285 319 G C -1.810 172.908 174.900 -0.302 0.000 1.395 319 G CA -0.846 44.095 45.100 -0.264 0.000 0.901 319 G HN 1.189 nan 8.290 nan 0.000 0.519 320 L N 0.247 121.246 121.223 -0.374 0.000 2.727 320 L HA 0.315 4.655 4.340 0.000 0.000 0.255 320 L C 0.525 177.326 176.870 -0.116 0.000 0.983 320 L CA -0.230 54.476 54.840 -0.224 0.000 0.945 320 L CB 1.889 43.781 42.059 -0.278 0.000 1.242 320 L HN 0.791 nan 8.230 nan 0.000 0.449 321 E N 1.099 121.326 120.200 0.045 0.000 2.048 321 E HA 0.037 4.387 4.350 0.000 0.000 0.193 321 E C 0.245 176.909 176.600 0.106 0.000 0.956 321 E CA -0.027 56.470 56.400 0.161 0.000 0.846 321 E CB 0.200 30.067 29.700 0.278 0.000 0.827 321 E HN 0.545 nan 8.360 nan 0.000 0.466 322 Q N 0.802 120.643 119.800 0.070 0.000 2.651 322 Q HA -0.059 4.281 4.340 0.000 0.000 0.224 322 Q C 0.385 176.402 176.000 0.028 0.000 1.094 322 Q CA 0.497 56.327 55.803 0.046 0.000 1.018 322 Q CB 0.598 29.361 28.738 0.042 0.000 1.292 322 Q HN 0.092 nan 8.270 nan 0.000 0.588 323 Q N -1.119 118.695 119.800 0.022 0.000 2.143 323 Q HA 0.021 4.361 4.340 0.000 0.000 0.242 323 Q C -0.324 175.682 176.000 0.009 0.000 0.790 323 Q CA 0.212 56.023 55.803 0.014 0.000 0.954 323 Q CB 0.927 29.674 28.738 0.015 0.000 1.155 323 Q HN 0.573 nan 8.270 nan 0.000 0.474 324 Q N 0.385 120.191 119.800 0.010 0.000 2.823 324 Q HA 0.177 4.518 4.340 0.000 0.000 0.370 324 Q C -0.055 175.948 176.000 0.005 0.000 1.110 324 Q CA -0.058 55.750 55.803 0.007 0.000 0.990 324 Q CB 0.432 29.175 28.738 0.008 0.000 1.383 324 Q HN 0.273 nan 8.270 nan 0.000 0.430 325 Q N 0.276 120.078 119.800 0.003 0.000 2.514 325 Q HA 0.153 4.494 4.340 0.000 0.000 0.191 325 Q C 0.646 176.645 176.000 -0.002 0.000 0.968 325 Q CA 0.262 56.065 55.803 -0.001 0.000 0.852 325 Q CB 0.258 28.994 28.738 -0.004 0.000 1.051 325 Q HN 0.367 nan 8.270 nan 0.000 0.604 326 Q N -0.857 118.941 119.800 -0.003 0.000 1.898 326 Q HA -0.160 4.180 4.340 0.000 0.000 0.267 326 Q C 0.865 176.861 176.000 -0.007 0.000 2.280 326 Q CA 1.060 56.860 55.803 -0.004 0.000 0.861 326 Q CB -1.951 26.786 28.738 -0.002 0.000 1.958 326 Q HN 0.595 nan 8.270 nan 0.000 0.508 327 G N 1.972 110.768 108.800 -0.006 0.000 2.899 327 G HA2 0.191 4.151 3.960 0.000 0.000 0.258 327 G HA3 0.191 4.151 3.960 0.000 0.000 0.258 327 G C 0.802 175.696 174.900 -0.010 0.000 0.765 327 G CA 1.057 46.152 45.100 -0.008 0.000 2.018 327 G HN 0.504 nan 8.290 nan 0.000 0.587 328 L N -1.852 119.364 121.223 -0.013 0.000 3.542 328 L HA -0.419 3.921 4.340 0.000 0.000 0.060 328 L C 2.386 179.246 176.870 -0.017 0.000 4.389 328 L CA 2.317 57.148 54.840 -0.016 0.000 0.557 328 L CB -1.275 40.773 42.059 -0.017 0.000 3.528 328 L HN 0.464 nan 8.230 nan 0.000 0.847 329 E N 0.399 120.591 120.200 -0.015 0.000 2.328 329 E HA -0.368 3.982 4.350 0.000 0.000 0.226 329 E C 1.567 178.157 176.600 -0.015 0.000 0.822 329 E CA 2.474 58.865 56.400 -0.014 0.000 1.010 329 E CB -0.726 28.967 29.700 -0.012 0.000 0.954 329 E HN 0.764 nan 8.360 nan 0.000 0.535 330 S N -0.136 115.558 115.700 -0.011 0.000 2.565 330 S HA -0.342 4.128 4.470 0.000 0.000 0.310 330 S C 1.148 175.739 174.600 -0.014 0.000 1.244 330 S CA 1.851 60.046 58.200 -0.009 0.000 1.170 330 S CB -0.725 62.474 63.200 -0.003 0.000 1.179 330 S HN 0.344 nan 8.310 nan 0.000 0.441 331 M N 3.099 122.689 119.600 -0.016 0.000 3.302 331 M HA 0.057 4.537 4.480 0.000 0.000 0.334 331 M C 0.499 176.776 176.300 -0.038 0.000 1.807 331 M CA 0.808 56.093 55.300 -0.024 0.000 1.554 331 M CB -1.612 30.973 32.600 -0.025 0.000 1.804 331 M HN 0.454 nan 8.290 nan 0.000 0.483 332 Q N 0.846 120.623 119.800 -0.039 0.000 2.204 332 Q HA 0.457 4.797 4.340 0.000 0.000 0.254 332 Q C -0.872 175.080 176.000 -0.081 0.000 0.981 332 Q CA -1.033 54.737 55.803 -0.055 0.000 0.897 332 Q CB 2.313 31.022 28.738 -0.048 0.000 1.273 332 Q HN 0.455 nan 8.270 nan 0.000 0.464 333 L N 1.829 122.994 121.223 -0.096 0.000 2.292 333 L HA 0.325 4.665 4.340 0.000 0.000 0.284 333 L C -0.588 176.184 176.870 -0.164 0.000 1.065 333 L CA 0.245 55.009 54.840 -0.127 0.000 0.806 333 L CB 0.644 42.639 42.059 -0.106 0.000 1.175 333 L HN 0.340 nan 8.230 nan 0.000 0.431 334 R N 3.759 124.119 120.500 -0.233 0.000 2.740 334 R HA 0.506 4.846 4.340 0.000 0.000 0.282 334 R C -1.074 174.994 176.300 -0.386 0.000 0.969 334 R CA -0.760 55.092 56.100 -0.414 0.000 0.918 334 R CB 1.842 31.633 30.300 -0.849 0.000 1.175 334 R HN 0.677 nan 8.270 nan 0.000 0.464 335 R N 2.861 123.135 120.500 -0.377 0.000 2.388 335 R HA 0.316 4.656 4.340 0.000 0.000 0.314 335 R C -1.308 174.869 176.300 -0.205 0.000 0.959 335 R CA -0.389 55.591 56.100 -0.200 0.000 0.851 335 R CB 0.615 30.858 30.300 -0.094 0.000 1.168 335 R HN 0.480 nan 8.270 nan 0.000 0.472 336 Y N 2.707 123.027 120.300 0.033 0.000 2.334 336 Y HA 0.627 5.178 4.550 0.000 0.000 0.336 336 Y C 0.143 176.063 175.900 0.034 0.000 0.960 336 Y CA -0.519 57.602 58.100 0.036 0.000 1.164 336 Y CB 2.176 40.666 38.460 0.050 0.000 1.155 336 Y HN 0.669 nan 8.280 nan 0.000 0.478 337 A N 1.951 124.870 122.820 0.164 0.000 2.498 337 A HA 1.008 5.328 4.320 0.000 0.000 0.298 337 A C -1.161 176.478 177.584 0.091 0.000 1.075 337 A CA -0.165 51.940 52.037 0.113 0.000 0.714 337 A CB 1.504 20.553 19.000 0.081 0.000 1.299 337 A HN 0.902 nan 8.150 nan 0.000 0.407 338 A N -0.034 122.833 122.820 0.079 0.000 2.534 338 A HA 0.929 5.249 4.320 0.000 0.000 0.300 338 A C -0.543 177.076 177.584 0.059 0.000 1.223 338 A CA 0.032 52.107 52.037 0.064 0.000 0.666 338 A CB 0.781 19.817 19.000 0.059 0.000 1.316 338 A HN 1.628 nan 8.150 nan 0.000 0.468 339 T N 0.177 114.761 114.554 0.050 0.000 2.815 339 T HA 0.606 4.956 4.350 0.000 0.000 0.289 339 T C -0.926 173.800 174.700 0.044 0.000 1.000 339 T CA -0.492 61.636 62.100 0.047 0.000 0.958 339 T CB 0.723 69.615 68.868 0.040 0.000 0.944 339 T HN 0.365 nan 8.240 nan 0.000 0.442 340 L N 2.597 123.849 121.223 0.048 0.000 2.307 340 L HA 0.669 5.009 4.340 0.000 0.000 0.282 340 L C 0.634 177.526 176.870 0.038 0.000 1.051 340 L CA -0.163 54.702 54.840 0.043 0.000 0.804 340 L CB 1.304 43.393 42.059 0.049 0.000 1.197 340 L HN 0.746 nan 8.230 nan 0.000 0.431 341 S N 0.630 116.349 115.700 0.031 0.000 2.766 341 S HA 0.420 4.890 4.470 0.000 0.000 0.307 341 S C -0.458 174.157 174.600 0.024 0.000 1.121 341 S CA -0.837 57.379 58.200 0.026 0.000 0.980 341 S CB 1.179 64.392 63.200 0.022 0.000 1.159 341 S HN 0.496 nan 8.310 nan 0.000 0.546 342 E N 0.749 120.961 120.200 0.020 0.000 2.383 342 E HA 0.314 4.664 4.350 0.000 0.000 0.257 342 E C 0.796 177.406 176.600 0.016 0.000 1.079 342 E CA 0.565 56.976 56.400 0.018 0.000 0.934 342 E CB -0.040 29.669 29.700 0.015 0.000 0.978 342 E HN 0.945 nan 8.360 nan 0.000 0.462 343 G N 3.732 112.542 108.800 0.017 0.000 2.176 343 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 343 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 343 G C -0.214 174.695 174.900 0.015 0.000 0.986 343 G CA -0.399 44.709 45.100 0.014 0.000 0.643 343 G HN 0.530 nan 8.290 nan 0.000 0.522 344 D N 1.068 121.479 120.400 0.018 0.000 2.312 344 D HA 0.505 5.146 4.640 0.000 0.000 0.252 344 D C 1.003 177.315 176.300 0.020 0.000 1.150 344 D CA 0.017 54.029 54.000 0.019 0.000 0.870 344 D CB 0.763 41.577 40.800 0.023 0.000 1.153 344 D HN 0.261 nan 8.370 nan 0.000 0.457 345 I N 2.833 123.410 120.570 0.013 0.000 2.498 345 I HA 0.472 4.642 4.170 0.000 0.000 0.301 345 I C 0.173 176.293 176.117 0.005 0.000 0.984 345 I CA -0.770 60.536 61.300 0.010 0.000 1.204 345 I CB 1.701 39.702 38.000 0.001 0.000 1.362 345 I HN 0.230 nan 8.210 nan 0.000 0.471 346 I N 4.663 125.237 120.570 0.005 0.000 2.656 346 I HA 0.360 4.530 4.170 0.000 0.000 0.292 346 I C -1.072 175.030 176.117 -0.025 0.000 1.144 346 I CA -0.658 60.637 61.300 -0.008 0.000 1.038 346 I CB 2.221 40.227 38.000 0.010 0.000 1.244 346 I HN 0.185 nan 8.210 nan 0.000 0.420 347 V N 7.423 127.300 119.914 -0.063 0.000 2.439 347 V HA 0.432 4.552 4.120 0.000 0.000 0.282 347 V C -0.047 175.977 176.094 -0.116 0.000 1.039 347 V CA -0.408 61.840 62.300 -0.086 0.000 0.913 347 V CB 1.269 33.029 31.823 -0.105 0.000 0.983 347 V HN 0.464 nan 8.190 nan 0.000 0.460 348 I N 6.884 127.391 120.570 -0.104 0.000 2.503 348 I HA 0.332 4.502 4.170 0.000 0.000 0.277 348 I C -2.202 173.805 176.117 -0.184 0.000 1.078 348 I CA -1.783 59.442 61.300 -0.124 0.000 1.184 348 I CB 1.319 39.280 38.000 -0.065 0.000 1.353 348 I HN 0.464 nan 8.210 nan 0.000 0.490 349 P HA 0.085 nan 4.420 nan 0.000 0.268 349 P C 0.866 177.977 177.300 -0.314 0.000 1.208 349 P CA 0.169 63.001 63.100 -0.447 0.000 0.777 349 P CB 0.780 31.967 31.700 -0.855 0.000 0.875 350 S N 1.686 117.287 115.700 -0.166 0.000 2.432 350 S HA -0.228 4.242 4.470 0.000 0.000 0.266 350 S C 1.600 176.284 174.600 0.141 0.000 1.076 350 S CA 2.171 60.367 58.200 -0.007 0.000 1.320 350 S CB -1.242 61.965 63.200 0.012 0.000 1.222 350 S HN 0.615 nan 8.310 nan 0.000 0.439 351 S N 0.991 116.857 115.700 0.277 0.000 2.679 351 S HA 0.358 4.828 4.470 0.000 0.000 0.233 351 S C -0.544 174.265 174.600 0.348 0.000 0.951 351 S CA -0.278 58.107 58.200 0.307 0.000 0.973 351 S CB -0.294 62.996 63.200 0.150 0.000 0.778 351 S HN 0.225 nan 8.310 nan 0.000 0.477 352 F N 2.585 122.519 119.950 -0.027 0.000 2.379 352 F HA 0.531 5.058 4.527 0.000 0.000 0.332 352 F C -2.164 173.609 175.800 -0.045 0.000 1.096 352 F CA -3.650 54.319 58.000 -0.051 0.000 1.105 352 F CB -0.091 38.898 39.000 -0.019 0.000 1.189 352 F HN -0.027 nan 8.300 nan 0.000 0.515 353 P HA 0.565 nan 4.420 nan 0.000 0.280 353 P C -0.964 176.313 177.300 -0.038 0.000 1.272 353 P CA -0.474 62.633 63.100 0.011 0.000 0.819 353 P CB 2.059 33.753 31.700 -0.009 0.000 1.122 354 V N -1.439 118.374 119.914 -0.167 0.000 3.300 354 V HA 0.801 4.922 4.120 0.000 0.000 0.289 354 V C -2.103 173.920 176.094 -0.117 0.000 1.533 354 V CA -0.721 61.501 62.300 -0.130 0.000 1.059 354 V CB 1.710 33.452 31.823 -0.136 0.000 1.161 354 V HN 0.824 nan 8.190 nan 0.000 0.462 355 A N 3.357 126.183 122.820 0.010 0.000 2.532 355 A HA 0.809 5.130 4.320 0.000 0.000 0.296 355 A C -2.053 175.625 177.584 0.158 0.000 1.058 355 A CA -0.320 51.778 52.037 0.101 0.000 0.729 355 A CB 1.612 20.672 19.000 0.099 0.000 1.285 355 A HN 1.150 nan 8.150 nan 0.000 0.396 356 L N 2.207 123.592 121.223 0.270 0.000 2.305 356 L HA 0.505 4.845 4.340 0.000 0.000 0.284 356 L C 0.071 177.101 176.870 0.267 0.000 1.013 356 L CA -0.280 54.734 54.840 0.291 0.000 0.819 356 L CB 1.618 43.949 42.059 0.452 0.000 1.227 356 L HN 0.714 nan 8.230 nan 0.000 0.417 357 K N 2.989 123.495 120.400 0.178 0.000 2.183 357 K HA 0.584 4.904 4.320 0.000 0.000 0.274 357 K C -0.486 176.185 176.600 0.118 0.000 1.009 357 K CA -0.493 55.878 56.287 0.139 0.000 0.888 357 K CB 1.609 34.170 32.500 0.102 0.000 1.078 357 K HN 0.623 nan 8.250 nan 0.000 0.459 358 A N 3.673 126.555 122.820 0.102 0.000 3.095 358 A HA 0.305 4.625 4.320 0.000 0.000 0.301 358 A C 0.986 178.603 177.584 0.054 0.000 1.432 358 A CA -0.113 51.967 52.037 0.072 0.000 1.140 358 A CB -0.043 18.988 19.000 0.051 0.000 1.174 358 A HN 0.854 nan 8.150 nan 0.000 0.546 359 A N 0.660 123.512 122.820 0.052 0.000 2.204 359 A HA 0.113 4.433 4.320 0.000 0.000 0.220 359 A C 1.464 179.068 177.584 0.032 0.000 1.165 359 A CA 1.839 53.901 52.037 0.042 0.000 0.671 359 A CB -0.280 18.744 19.000 0.040 0.000 0.792 359 A HN 1.535 nan 8.150 nan 0.000 0.473 360 S N -1.808 113.909 115.700 0.029 0.000 2.752 360 S HA 0.472 4.942 4.470 0.000 0.000 0.284 360 S C -1.808 172.800 174.600 0.012 0.000 1.189 360 S CA -0.720 57.492 58.200 0.019 0.000 0.835 360 S CB 0.605 63.816 63.200 0.018 0.000 1.192 360 S HN 0.040 nan 8.310 nan 0.000 0.506 361 D N 1.141 121.543 120.400 0.004 0.000 2.383 361 D HA 0.510 5.150 4.640 0.000 0.000 0.252 361 D C -0.362 175.936 176.300 -0.004 0.000 1.166 361 D CA 0.339 54.335 54.000 -0.007 0.000 0.879 361 D CB 0.808 41.600 40.800 -0.013 0.000 1.164 361 D HN 0.598 nan 8.370 nan 0.000 0.462 362 L N 1.978 123.194 121.223 -0.010 0.000 2.408 362 L HA 0.575 4.915 4.340 0.000 0.000 0.268 362 L C -1.407 175.463 176.870 -0.000 0.000 0.986 362 L CA -0.703 54.138 54.840 0.002 0.000 0.820 362 L CB 1.978 44.048 42.059 0.019 0.000 1.303 362 L HN 0.100 nan 8.230 nan 0.000 0.411 363 N N 5.311 124.019 118.700 0.015 0.000 2.407 363 N HA 0.643 5.383 4.740 0.000 0.000 0.277 363 N C -1.618 173.915 175.510 0.038 0.000 0.995 363 N CA -0.330 52.734 53.050 0.022 0.000 0.903 363 N CB 1.577 40.073 38.487 0.016 0.000 1.218 363 N HN 0.777 nan 8.380 nan 0.000 0.487 364 M N 1.829 121.461 119.600 0.054 0.000 2.518 364 M HA 0.450 4.930 4.480 0.000 0.000 0.300 364 M C -0.888 175.456 176.300 0.073 0.000 1.175 364 M CA -1.123 54.218 55.300 0.068 0.000 0.890 364 M CB 2.459 35.115 32.600 0.094 0.000 1.710 364 M HN -0.055 nan 8.290 nan 0.000 0.453 365 V N 1.232 121.184 119.914 0.063 0.000 2.409 365 V HA 0.798 4.918 4.120 0.000 0.000 0.291 365 V C 0.157 176.290 176.094 0.064 0.000 1.020 365 V CA -0.517 61.819 62.300 0.059 0.000 0.848 365 V CB 1.683 33.528 31.823 0.036 0.000 0.990 365 V HN 1.025 nan 8.190 nan 0.000 0.430 366 G N 3.972 112.818 108.800 0.076 0.000 2.453 366 G HA2 0.804 4.764 3.960 0.000 0.000 0.323 366 G HA3 0.804 4.764 3.960 0.000 0.000 0.323 366 G C -1.144 173.786 174.900 0.050 0.000 1.198 366 G CA -0.629 44.513 45.100 0.070 0.000 0.959 366 G HN 0.616 nan 8.290 nan 0.000 0.482 367 I N 1.486 122.077 120.570 0.034 0.000 2.466 367 I HA 0.373 4.543 4.170 0.000 0.000 0.279 367 I C 0.615 176.739 176.117 0.012 0.000 1.033 367 I CA -0.585 60.727 61.300 0.021 0.000 1.123 367 I CB 2.011 40.018 38.000 0.011 0.000 1.237 367 I HN 0.538 nan 8.210 nan 0.000 0.460 368 G N 5.566 114.375 108.800 0.014 0.000 2.338 368 G HA2 0.575 4.535 3.960 0.000 0.000 0.298 368 G HA3 0.575 4.535 3.960 0.000 0.000 0.298 368 G C -0.175 174.723 174.900 -0.003 0.000 1.140 368 G CA -0.451 44.652 45.100 0.005 0.000 0.860 368 G HN 0.436 nan 8.290 nan 0.000 0.470 369 V N 0.857 120.764 119.914 -0.012 0.000 2.716 369 V HA 0.582 4.702 4.120 0.000 0.000 0.304 369 V C 0.705 176.791 176.094 -0.013 0.000 1.053 369 V CA -0.871 61.421 62.300 -0.013 0.000 0.984 369 V CB 1.089 32.901 31.823 -0.019 0.000 1.021 369 V HN 1.009 nan 8.190 nan 0.000 0.467 370 N N 1.010 119.704 118.700 -0.010 0.000 2.783 370 N HA -0.183 4.557 4.740 0.000 0.000 0.247 370 N C 0.927 176.433 175.510 -0.006 0.000 1.089 370 N CA 0.693 53.738 53.050 -0.008 0.000 0.690 370 N CB -0.871 37.610 38.487 -0.010 0.000 0.991 370 N HN 1.225 nan 8.380 nan 0.000 0.552 371 A N -0.448 122.368 122.820 -0.006 0.000 2.206 371 A HA -0.034 4.286 4.320 0.000 0.000 0.211 371 A C 0.885 178.466 177.584 -0.005 0.000 1.158 371 A CA 0.535 52.570 52.037 -0.005 0.000 0.761 371 A CB 0.062 19.059 19.000 -0.004 0.000 0.801 371 A HN 0.548 nan 8.150 nan 0.000 0.473 372 E N 1.037 121.234 120.200 -0.005 0.000 2.376 372 E HA 0.008 4.358 4.350 0.000 0.000 0.266 372 E C -0.174 176.424 176.600 -0.003 0.000 1.009 372 E CA -0.034 56.364 56.400 -0.005 0.000 0.902 372 E CB 0.132 29.829 29.700 -0.005 0.000 0.972 372 E HN 0.429 nan 8.360 nan 0.000 0.439 373 N N 1.735 120.432 118.700 -0.005 0.000 2.828 373 N HA -0.252 4.488 4.740 0.000 0.000 0.248 373 N C -0.289 175.219 175.510 -0.004 0.000 1.044 373 N CA 0.840 53.888 53.050 -0.003 0.000 0.851 373 N CB -1.581 36.907 38.487 0.001 0.000 1.136 373 N HN 0.545 nan 8.380 nan 0.000 0.572 374 N N 1.642 120.337 118.700 -0.007 0.000 2.353 374 N HA 0.003 4.743 4.740 0.000 0.000 0.248 374 N C -0.434 175.065 175.510 -0.019 0.000 1.240 374 N CA 1.013 54.056 53.050 -0.011 0.000 0.862 374 N CB 0.487 38.968 38.487 -0.010 0.000 1.086 374 N HN 0.196 nan 8.380 nan 0.000 0.453 375 E N 1.124 121.304 120.200 -0.033 0.000 2.293 375 E HA 0.347 4.697 4.350 0.000 0.000 0.270 375 E C -0.804 175.735 176.600 -0.103 0.000 0.879 375 E CA -0.870 55.502 56.400 -0.048 0.000 0.756 375 E CB 2.182 31.857 29.700 -0.041 0.000 1.208 375 E HN 0.427 nan 8.360 nan 0.000 0.428 376 R N 2.487 122.928 120.500 -0.100 0.000 2.409 376 R HA 0.358 4.699 4.340 0.000 0.000 0.313 376 R C -1.231 174.876 176.300 -0.322 0.000 0.953 376 R CA -0.640 55.335 56.100 -0.209 0.000 0.849 376 R CB 0.577 30.819 30.300 -0.096 0.000 1.171 376 R HN 0.434 nan 8.270 nan 0.000 0.458 377 N N 3.408 121.732 118.700 -0.625 0.000 2.456 377 N HA 0.317 5.057 4.740 0.000 0.000 0.288 377 N C -1.405 173.716 175.510 -0.648 0.000 1.059 377 N CA -0.012 52.690 53.050 -0.580 0.000 0.946 377 N CB 0.827 38.822 38.487 -0.820 0.000 1.150 377 N HN 0.335 nan 8.380 nan 0.000 0.479 378 F N 0.804 120.703 119.950 -0.085 0.000 2.480 378 F HA 0.412 4.939 4.527 0.000 0.000 0.329 378 F C 0.732 176.566 175.800 0.057 0.000 1.091 378 F CA -0.774 57.221 58.000 -0.009 0.000 0.972 378 F CB 1.261 40.241 39.000 -0.034 0.000 1.150 378 F HN 0.297 nan 8.300 nan 0.000 0.467 379 L N 2.665 124.041 121.223 0.255 0.000 3.202 379 L HA 0.741 5.081 4.340 0.000 0.000 0.278 379 L C -0.099 176.853 176.870 0.137 0.000 1.268 379 L CA -0.190 54.760 54.840 0.183 0.000 1.034 379 L CB -0.106 42.048 42.059 0.157 0.000 1.407 379 L HN 0.608 nan 8.230 nan 0.000 0.581 380 A N -0.579 122.340 122.820 0.165 0.000 2.567 380 A HA 0.755 5.075 4.320 0.000 0.000 0.291 380 A C -0.104 177.510 177.584 0.050 0.000 1.048 380 A CA -0.102 51.986 52.037 0.084 0.000 0.661 380 A CB 0.543 19.583 19.000 0.066 0.000 1.288 380 A HN 0.496 nan 8.150 nan 0.000 0.424 381 G N -0.597 108.179 108.800 -0.041 0.000 2.781 381 G HA2 -0.044 3.916 3.960 0.000 0.000 0.683 381 G HA3 -0.044 3.916 3.960 0.000 0.000 0.683 381 G C 0.289 175.150 174.900 -0.064 0.000 1.390 381 G CA 0.787 45.815 45.100 -0.121 0.000 0.850 381 G HN 1.543 nan 8.290 nan 0.000 0.557 382 H N 0.745 119.726 119.070 -0.148 0.000 2.269 382 H HA 0.017 4.573 4.556 0.000 0.000 0.299 382 H C 1.714 176.992 175.328 -0.084 0.000 1.058 382 H CA 1.591 57.575 56.048 -0.107 0.000 1.246 382 H CB 0.019 29.707 29.762 -0.123 0.000 1.376 382 H HN 0.458 nan 8.280 nan 0.000 0.503 383 K N 0.997 121.417 120.400 0.033 0.000 2.258 383 K HA -0.049 4.271 4.320 0.000 0.000 0.264 383 K C 0.377 177.006 176.600 0.048 0.000 1.007 383 K CA 0.195 56.484 56.287 0.004 0.000 0.941 383 K CB 0.946 33.424 32.500 -0.037 0.000 0.966 383 K HN 0.357 nan 8.250 nan 0.000 0.480 384 E N -0.151 120.125 120.200 0.128 0.000 3.760 384 E HA -0.284 4.066 4.350 0.000 0.000 0.317 384 E C -0.382 176.389 176.600 0.284 0.000 0.730 384 E CA 1.113 57.651 56.400 0.230 0.000 1.106 384 E CB -0.939 28.980 29.700 0.366 0.000 1.574 384 E HN 0.589 nan 8.360 nan 0.000 0.451 385 N N 0.256 119.081 118.700 0.208 0.000 2.406 385 N HA 0.051 4.791 4.740 0.000 0.000 0.265 385 N C 0.774 176.380 175.510 0.159 0.000 1.203 385 N CA 0.492 53.667 53.050 0.208 0.000 0.945 385 N CB 1.093 39.672 38.487 0.153 0.000 1.165 385 N HN 0.042 nan 8.380 nan 0.000 0.485 386 V N 5.099 125.111 119.914 0.164 0.000 2.427 386 V HA -0.150 3.970 4.120 0.000 0.000 0.248 386 V C 1.778 177.957 176.094 0.142 0.000 1.051 386 V CA 1.277 63.662 62.300 0.141 0.000 1.048 386 V CB -0.422 31.492 31.823 0.151 0.000 0.666 386 V HN 0.767 nan 8.190 nan 0.000 0.456 387 I N -0.586 120.079 120.570 0.159 0.000 3.241 387 I HA -0.130 4.040 4.170 0.000 0.000 0.280 387 I C 2.242 178.451 176.117 0.154 0.000 1.320 387 I CA 1.150 62.557 61.300 0.177 0.000 1.413 387 I CB -0.646 37.455 38.000 0.168 0.000 1.060 387 I HN 0.222 nan 8.210 nan 0.000 0.500 388 R N 0.029 120.603 120.500 0.123 0.000 2.373 388 R HA 0.069 4.409 4.340 0.000 0.000 0.221 388 R C 2.076 178.428 176.300 0.087 0.000 0.893 388 R CA -0.009 56.152 56.100 0.103 0.000 1.049 388 R CB 0.351 30.710 30.300 0.097 0.000 1.119 388 R HN 0.118 nan 8.270 nan 0.000 0.535 389 Q N 0.566 120.418 119.800 0.087 0.000 2.212 389 Q HA 0.099 4.439 4.340 0.000 0.000 0.199 389 Q C 0.175 176.212 176.000 0.061 0.000 0.950 389 Q CA 0.652 56.496 55.803 0.068 0.000 0.863 389 Q CB 0.162 28.940 28.738 0.067 0.000 0.944 389 Q HN 0.266 nan 8.270 nan 0.000 0.465 390 I N 2.742 123.356 120.570 0.074 0.000 2.845 390 I HA -0.101 4.069 4.170 0.000 0.000 0.296 390 I C -1.935 174.215 176.117 0.055 0.000 1.216 390 I CA -0.804 60.532 61.300 0.060 0.000 1.438 390 I CB 0.021 38.064 38.000 0.071 0.000 1.342 390 I HN -0.016 nan 8.210 nan 0.000 0.577 391 P HA 0.252 nan 4.420 nan 0.000 0.284 391 P C -0.103 177.214 177.300 0.029 0.000 1.258 391 P CA -0.774 62.345 63.100 0.031 0.000 0.824 391 P CB 0.926 32.638 31.700 0.021 0.000 1.038 392 R N 1.045 121.565 120.500 0.032 0.000 2.133 392 R HA -0.290 4.050 4.340 0.000 0.000 0.247 392 R C 1.901 178.213 176.300 0.020 0.000 1.151 392 R CA 1.600 57.719 56.100 0.032 0.000 0.971 392 R CB -1.217 29.107 30.300 0.040 0.000 0.866 392 R HN 0.287 nan 8.270 nan 0.000 0.447 393 Q N 1.339 121.144 119.800 0.010 0.000 1.985 393 Q HA -0.141 4.199 4.340 0.000 0.000 0.207 393 Q C 2.169 178.162 176.000 -0.012 0.000 0.996 393 Q CA 2.696 58.499 55.803 -0.000 0.000 0.851 393 Q CB -0.279 28.458 28.738 -0.002 0.000 0.921 393 Q HN 0.353 nan 8.270 nan 0.000 0.418 394 V N -0.755 119.147 119.914 -0.019 0.000 2.270 394 V HA -0.209 3.911 4.120 0.000 0.000 0.245 394 V C 2.257 178.310 176.094 -0.070 0.000 1.043 394 V CA 1.800 64.071 62.300 -0.047 0.000 1.014 394 V CB -1.397 30.397 31.823 -0.049 0.000 0.645 394 V HN 0.270 nan 8.190 nan 0.000 0.447 395 S N 1.465 117.145 115.700 -0.033 0.000 2.393 395 S HA -0.341 4.129 4.470 0.000 0.000 0.235 395 S C 1.867 176.478 174.600 0.018 0.000 1.061 395 S CA 2.269 60.474 58.200 0.008 0.000 1.129 395 S CB -0.784 62.479 63.200 0.105 0.000 1.011 395 S HN 0.930 nan 8.310 nan 0.000 0.436 396 D N 0.602 121.022 120.400 0.034 0.000 2.392 396 D HA -0.056 4.585 4.640 0.000 0.000 0.228 396 D C 1.449 177.749 176.300 0.000 0.000 1.003 396 D CA 0.507 54.532 54.000 0.042 0.000 0.917 396 D CB -0.232 40.592 40.800 0.041 0.000 0.890 396 D HN 0.378 nan 8.370 nan 0.000 0.532 397 L N -0.346 120.847 121.223 -0.050 0.000 2.470 397 L HA 0.088 4.428 4.340 0.000 0.000 0.219 397 L C 2.359 179.150 176.870 -0.132 0.000 1.071 397 L CA 0.556 55.355 54.840 -0.069 0.000 0.850 397 L CB 0.198 42.220 42.059 -0.062 0.000 1.040 397 L HN -0.065 nan 8.230 nan 0.000 0.475 398 T N -0.561 113.838 114.554 -0.257 0.000 2.770 398 T HA 0.034 4.384 4.350 0.000 0.000 0.258 398 T C 0.207 174.591 174.700 -0.526 0.000 1.039 398 T CA 0.801 62.596 62.100 -0.509 0.000 1.143 398 T CB -0.104 68.215 68.868 -0.915 0.000 0.866 398 T HN -0.154 nan 8.240 nan 0.000 0.428 399 F N 1.455 121.403 119.950 -0.004 0.000 2.397 399 F HA 0.374 4.901 4.527 0.000 0.000 0.331 399 F C -1.638 174.159 175.800 -0.005 0.000 1.090 399 F CA -3.132 54.865 58.000 -0.005 0.000 1.065 399 F CB 0.404 39.403 39.000 -0.002 0.000 1.184 399 F HN -0.097 nan 8.300 nan 0.000 0.499 400 P HA 0.074 nan 4.420 nan 0.000 0.251 400 P C 0.405 177.760 177.300 0.091 0.000 1.251 400 P CA 0.526 63.692 63.100 0.111 0.000 0.763 400 P CB -0.094 31.655 31.700 0.082 0.000 1.067 401 G N 0.036 108.912 108.800 0.127 0.000 2.971 401 G HA2 0.507 4.467 3.960 0.000 0.000 0.235 401 G HA3 0.507 4.467 3.960 0.000 0.000 0.235 401 G C -1.015 173.932 174.900 0.078 0.000 1.351 401 G CA -0.427 44.723 45.100 0.083 0.000 1.039 401 G HN 0.154 nan 8.290 nan 0.000 0.563 402 S N -1.437 114.298 115.700 0.059 0.000 2.502 402 S HA 0.514 4.984 4.470 0.000 0.000 0.304 402 S C 1.440 176.072 174.600 0.053 0.000 1.097 402 S CA 0.328 58.557 58.200 0.049 0.000 1.045 402 S CB 1.357 64.576 63.200 0.031 0.000 1.019 402 S HN 1.513 nan 8.310 nan 0.000 0.481 403 G N 2.931 111.763 108.800 0.054 0.000 2.888 403 G HA2 -0.430 3.530 3.960 0.000 0.000 0.231 403 G HA3 -0.430 3.530 3.960 0.000 0.000 0.231 403 G C 1.116 176.044 174.900 0.048 0.000 1.113 403 G CA 1.908 47.041 45.100 0.054 0.000 0.745 403 G HN 1.009 nan 8.290 nan 0.000 0.647 404 E N -0.336 119.886 120.200 0.035 0.000 2.127 404 E HA 0.110 4.460 4.350 0.000 0.000 0.191 404 E C 2.182 178.796 176.600 0.024 0.000 0.964 404 E CA 0.878 57.295 56.400 0.028 0.000 0.832 404 E CB -0.559 29.154 29.700 0.022 0.000 0.790 404 E HN 0.507 nan 8.360 nan 0.000 0.465 405 E N 0.879 121.092 120.200 0.023 0.000 2.086 405 E HA -0.226 4.124 4.350 0.000 0.000 0.200 405 E C 2.076 178.682 176.600 0.010 0.000 1.012 405 E CA 2.100 58.509 56.400 0.014 0.000 0.812 405 E CB 0.018 29.727 29.700 0.017 0.000 0.743 405 E HN 0.267 nan 8.360 nan 0.000 0.453 406 V N 1.536 121.465 119.914 0.025 0.000 2.295 406 V HA -0.225 3.895 4.120 0.000 0.000 0.246 406 V C 2.456 178.560 176.094 0.016 0.000 1.049 406 V CA 1.891 64.202 62.300 0.019 0.000 1.024 406 V CB -0.596 31.277 31.823 0.083 0.000 0.648 406 V HN 0.288 nan 8.190 nan 0.000 0.447 407 E N -0.017 120.204 120.200 0.034 0.000 2.147 407 E HA -0.292 4.058 4.350 0.000 0.000 0.199 407 E C 2.223 178.835 176.600 0.019 0.000 1.005 407 E CA 1.817 58.237 56.400 0.034 0.000 0.810 407 E CB -0.043 29.678 29.700 0.035 0.000 0.736 407 E HN 0.711 nan 8.360 nan 0.000 0.460 408 E N -0.143 120.062 120.200 0.008 0.000 2.028 408 E HA -0.150 4.201 4.350 0.000 0.000 0.190 408 E C 2.106 178.695 176.600 -0.019 0.000 0.984 408 E CA 0.441 56.840 56.400 -0.003 0.000 0.800 408 E CB -0.126 29.571 29.700 -0.005 0.000 0.758 408 E HN 0.032 nan 8.360 nan 0.000 0.448 409 L N 1.074 122.280 121.223 -0.028 0.000 2.021 409 L HA -0.260 4.080 4.340 0.000 0.000 0.215 409 L C 2.008 178.848 176.870 -0.050 0.000 1.074 409 L CA 1.728 56.539 54.840 -0.049 0.000 0.760 409 L CB -0.506 41.512 42.059 -0.069 0.000 0.889 409 L HN 0.229 nan 8.230 nan 0.000 0.433 410 L N -1.035 120.170 121.223 -0.029 0.000 2.046 410 L HA -0.193 4.147 4.340 0.000 0.000 0.208 410 L C 2.458 179.319 176.870 -0.015 0.000 1.077 410 L CA 1.566 56.400 54.840 -0.011 0.000 0.747 410 L CB -0.765 41.309 42.059 0.026 0.000 0.896 410 L HN 0.413 nan 8.230 nan 0.000 0.432 411 E N -0.151 120.047 120.200 -0.003 0.000 2.274 411 E HA -0.157 4.193 4.350 0.000 0.000 0.194 411 E C 1.655 178.184 176.600 -0.118 0.000 0.996 411 E CA 0.395 56.789 56.400 -0.010 0.000 0.840 411 E CB -0.201 29.531 29.700 0.054 0.000 0.772 411 E HN 0.437 nan 8.360 nan 0.000 0.491 412 N N 1.326 119.971 118.700 -0.092 0.000 2.111 412 N HA -0.187 4.553 4.740 0.000 0.000 0.197 412 N C 0.846 176.260 175.510 -0.160 0.000 1.011 412 N CA 1.056 54.044 53.050 -0.103 0.000 0.880 412 N CB -0.282 38.158 38.487 -0.077 0.000 1.031 412 N HN 0.037 nan 8.380 nan 0.000 0.444 413 Q N 1.400 121.065 119.800 -0.226 0.000 2.348 413 Q HA 0.072 4.412 4.340 0.000 0.000 0.251 413 Q C 0.521 176.222 176.000 -0.497 0.000 1.113 413 Q CA 0.224 55.854 55.803 -0.288 0.000 0.902 413 Q CB 0.349 28.950 28.738 -0.227 0.000 1.333 413 Q HN 0.013 nan 8.270 nan 0.000 0.457 414 K N 1.913 122.125 120.400 -0.312 0.000 2.209 414 K HA -0.082 4.239 4.320 0.000 0.000 0.204 414 K C 0.322 176.820 176.600 -0.169 0.000 1.048 414 K CA 0.951 57.094 56.287 -0.240 0.000 0.940 414 K CB 0.491 32.937 32.500 -0.090 0.000 0.729 414 K HN 0.573 nan 8.250 nan 0.000 0.451 415 E N -1.050 119.039 120.200 -0.184 0.000 3.232 415 E HA 0.195 4.545 4.350 0.000 0.000 0.248 415 E C 0.828 177.293 176.600 -0.225 0.000 1.048 415 E CA -0.205 56.108 56.400 -0.145 0.000 1.204 415 E CB 0.993 30.617 29.700 -0.126 0.000 1.535 415 E HN -0.191 nan 8.360 nan 0.000 0.567 416 S N -1.558 113.913 115.700 -0.381 0.000 3.627 416 S HA 0.111 4.581 4.470 0.000 0.000 0.190 416 S C 1.393 175.500 174.600 -0.822 0.000 0.880 416 S CA -0.102 57.663 58.200 -0.726 0.000 0.894 416 S CB -0.220 62.374 63.200 -1.009 0.000 1.095 416 S HN 0.363 nan 8.310 nan 0.000 0.655 417 Y N 0.169 120.135 120.300 -0.557 0.000 2.472 417 Y HA 0.525 5.075 4.550 0.000 0.000 0.288 417 Y C 0.226 175.852 175.900 -0.457 0.000 1.154 417 Y CA -1.048 56.560 58.100 -0.821 0.000 1.238 417 Y CB -0.391 37.285 38.460 -1.306 0.000 1.287 417 Y HN 0.127 nan 8.280 nan 0.000 0.524 418 F N 0.272 120.232 119.950 0.017 0.000 2.394 418 F HA 0.544 5.071 4.527 0.000 0.000 0.340 418 F C 0.312 175.960 175.800 -0.252 0.000 1.105 418 F CA -1.505 56.500 58.000 0.009 0.000 1.124 418 F CB 0.921 39.981 39.000 0.100 0.000 1.145 418 F HN -0.330 nan 8.300 nan 0.000 0.505 419 V N 1.431 121.226 119.914 -0.199 0.000 3.076 419 V HA 0.321 4.441 4.120 0.000 0.000 0.311 419 V C -1.230 174.326 176.094 -0.898 0.000 1.346 419 V CA -0.935 60.809 62.300 -0.928 0.000 1.056 419 V CB 2.595 34.166 31.823 -0.419 0.000 1.093 419 V HN 0.582 nan 8.190 nan 0.000 0.468 420 D N 0.815 120.784 120.400 -0.718 0.000 2.329 420 D HA 0.375 5.015 4.640 0.000 0.000 0.232 420 D C 0.119 176.377 176.300 -0.069 0.000 1.088 420 D CA -0.061 53.860 54.000 -0.131 0.000 0.835 420 D CB 1.682 42.547 40.800 0.109 0.000 1.078 420 D HN 0.729 nan 8.370 nan 0.000 0.495 421 G N 3.621 112.419 108.800 -0.003 0.000 3.939 421 G HA2 0.129 4.089 3.960 0.000 0.000 0.268 421 G HA3 0.129 4.089 3.960 0.000 0.000 0.268 421 G C 0.438 175.352 174.900 0.023 0.000 1.172 421 G CA -0.514 44.591 45.100 0.008 0.000 1.614 421 G HN 0.492 nan 8.290 nan 0.000 0.639 422 Q N 2.088 121.902 119.800 0.023 0.000 2.269 422 Q HA 0.139 4.479 4.340 0.000 0.000 0.300 422 Q C -0.889 175.123 176.000 0.020 0.000 1.070 422 Q CA -0.706 55.114 55.803 0.028 0.000 0.957 422 Q CB 0.594 29.354 28.738 0.037 0.000 1.131 422 Q HN 0.280 nan 8.270 nan 0.000 0.377 423 P HA -0.300 nan 4.420 nan 0.000 0.238 423 P C -0.522 176.786 177.300 0.013 0.000 0.911 423 P CA 1.214 64.325 63.100 0.019 0.000 1.085 423 P CB 0.027 31.737 31.700 0.017 0.000 0.698 424 R N 0.000 120.506 120.500 0.011 0.000 2.786 424 R HA 0.000 4.340 4.340 0.000 0.000 0.208 424 R CA 0.000 56.104 56.100 0.007 0.000 0.921 424 R CB 0.000 30.302 30.300 0.004 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535