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 1gvm_1_E DATA FIRST_RESID 196 DATA SEQUENCE KDKFEKINGT WYYFDSSGYM LADRWRKHTD GNWYWFDNSG EMATGWKKIA DATA SEQUENCE DKWYYFNEEG AMKTGWVKYK DTWYYLDAKE GAMVSNAFIQ SADGTGWYYL DATA SEQUENCE KPDGTLADRP EFTVEPDGLI TVK 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 196 K HA 0.000 nan 4.320 nan 0.000 0.191 196 K C 0.000 176.746 176.600 0.243 0.000 0.988 196 K CA 0.000 56.374 56.287 0.145 0.000 0.838 196 K CB 0.000 32.573 32.500 0.122 0.000 1.064 197 D N 2.290 122.881 120.400 0.319 0.000 2.934 197 D HA 0.146 4.786 4.640 0.000 0.000 0.249 197 D C -0.746 175.850 176.300 0.494 0.000 1.293 197 D CA -0.372 53.909 54.000 0.468 0.000 0.812 197 D CB 1.273 42.224 40.800 0.253 0.000 1.439 197 D HN 0.342 nan 8.370 nan 0.000 0.555 198 K N 0.105 120.782 120.400 0.462 0.000 2.579 198 K HA 0.481 4.801 4.320 0.000 0.000 0.284 198 K C -2.069 174.371 176.600 -0.266 0.000 0.990 198 K CA -0.589 55.714 56.287 0.026 0.000 0.880 198 K CB 1.335 33.916 32.500 0.135 0.000 1.488 198 K HN -0.155 nan 8.250 nan 0.000 0.425 199 F N 1.906 121.578 119.950 -0.464 0.000 2.404 199 F HA 0.564 5.091 4.527 0.000 0.000 0.345 199 F C -0.280 175.509 175.800 -0.019 0.000 1.110 199 F CA 0.065 57.853 58.000 -0.354 0.000 1.130 199 F CB 1.334 40.145 39.000 -0.315 0.000 1.129 199 F HN 0.584 nan 8.300 nan 0.000 0.500 200 E N 3.670 123.808 120.200 -0.103 0.000 2.375 200 E HA 0.286 4.637 4.350 0.000 0.000 0.280 200 E C -1.732 174.685 176.600 -0.304 0.000 0.972 200 E CA -0.818 55.506 56.400 -0.127 0.000 0.782 200 E CB 1.585 31.334 29.700 0.081 0.000 1.229 200 E HN 0.521 nan 8.360 nan 0.000 0.439 201 K N 3.297 123.310 120.400 -0.644 0.000 2.123 201 K HA 0.554 4.874 4.320 0.000 0.000 0.248 201 K C -0.387 176.019 176.600 -0.324 0.000 0.969 201 K CA -0.682 55.213 56.287 -0.653 0.000 0.882 201 K CB 0.718 32.391 32.500 -1.379 0.000 1.080 201 K HN 0.506 nan 8.250 nan 0.000 0.441 202 I N 3.099 123.552 120.570 -0.195 0.000 2.979 202 I HA 0.154 4.324 4.170 0.000 0.000 0.337 202 I C -0.744 175.305 176.117 -0.113 0.000 1.453 202 I CA -0.139 61.067 61.300 -0.157 0.000 0.891 202 I CB -0.823 37.059 38.000 -0.195 0.000 1.887 202 I HN 0.936 nan 8.210 nan 0.000 0.546 203 N N 2.312 120.935 118.700 -0.128 0.000 2.612 203 N HA -0.115 4.625 4.740 0.000 0.000 0.271 203 N C 0.856 176.346 175.510 -0.034 0.000 1.259 203 N CA 0.394 53.398 53.050 -0.077 0.000 0.678 203 N CB -0.465 37.989 38.487 -0.055 0.000 0.953 203 N HN 0.786 nan 8.380 nan 0.000 0.522 204 G N 1.676 110.457 108.800 -0.031 0.000 2.168 204 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 204 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 204 G C -0.022 174.916 174.900 0.063 0.000 0.997 204 G CA 1.086 46.203 45.100 0.028 0.000 0.708 204 G HN 1.591 nan 8.290 nan 0.000 0.520 205 T N -3.767 110.816 114.554 0.048 0.000 3.483 205 T HA 0.460 4.810 4.350 0.000 0.000 0.329 205 T C -0.703 174.049 174.700 0.086 0.000 1.014 205 T CA -0.857 61.309 62.100 0.109 0.000 1.056 205 T CB 0.829 69.844 68.868 0.245 0.000 1.090 205 T HN 0.454 nan 8.240 nan 0.000 0.460 206 W N 2.492 123.671 121.300 -0.201 0.000 2.315 206 W HA 0.690 5.350 4.660 0.000 0.000 0.316 206 W C -0.491 175.721 176.519 -0.511 0.000 1.211 206 W CA -0.303 56.860 57.345 -0.303 0.000 1.201 206 W CB 0.530 29.716 29.460 -0.455 0.000 1.184 206 W HN 0.644 nan 8.180 nan 0.000 0.544 207 Y N 0.971 121.056 120.300 -0.358 0.000 2.633 207 Y HA 0.507 5.057 4.550 0.000 0.000 0.339 207 Y C -0.961 174.400 175.900 -0.899 0.000 1.045 207 Y CA -2.093 55.683 58.100 -0.540 0.000 1.098 207 Y CB 1.822 39.964 38.460 -0.529 0.000 1.296 207 Y HN 0.391 nan 8.280 nan 0.000 0.494 208 Y N 1.507 121.133 120.300 -1.123 0.000 2.457 208 Y HA 0.589 5.139 4.550 0.000 0.000 0.343 208 Y C -1.875 173.343 175.900 -1.136 0.000 0.994 208 Y CA -1.408 56.042 58.100 -1.084 0.000 1.031 208 Y CB 1.320 39.332 38.460 -0.746 0.000 1.246 208 Y HN 0.514 nan 8.280 nan 0.000 0.449 209 F N 2.717 122.791 119.950 0.207 0.000 2.480 209 F HA 0.340 4.867 4.527 0.000 0.000 0.329 209 F C -0.229 175.446 175.800 -0.207 0.000 1.091 209 F CA -1.119 56.821 58.000 -0.099 0.000 0.972 209 F CB 1.056 40.040 39.000 -0.027 0.000 1.150 209 F HN 0.447 nan 8.300 nan 0.000 0.467 210 D N -0.387 119.970 120.400 -0.071 0.000 2.329 210 D HA 0.246 4.886 4.640 0.000 0.000 0.246 210 D C 0.920 177.226 176.300 0.010 0.000 1.111 210 D CA -0.510 53.423 54.000 -0.112 0.000 0.941 210 D CB 1.011 41.753 40.800 -0.096 0.000 1.169 210 D HN 0.424 nan 8.370 nan 0.000 0.441 211 S N 0.726 116.423 115.700 -0.004 0.000 2.457 211 S HA -0.382 4.089 4.470 0.000 0.000 0.269 211 S C 1.852 176.473 174.600 0.035 0.000 1.139 211 S CA 2.084 60.298 58.200 0.025 0.000 1.176 211 S CB -0.907 62.299 63.200 0.010 0.000 1.088 211 S HN 0.667 nan 8.310 nan 0.000 0.443 212 S N -0.270 115.450 115.700 0.034 0.000 2.359 212 S HA -0.028 4.443 4.470 0.000 0.000 0.222 212 S C 1.624 176.248 174.600 0.040 0.000 1.038 212 S CA 2.341 60.562 58.200 0.035 0.000 1.051 212 S CB -0.412 62.814 63.200 0.044 0.000 0.944 212 S HN 0.982 nan 8.310 nan 0.000 0.433 213 G N -1.524 107.321 108.800 0.075 0.000 3.302 213 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 213 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 213 G C -0.055 174.918 174.900 0.121 0.000 1.008 213 G CA 0.064 45.192 45.100 0.047 0.000 0.852 213 G HN 0.506 nan 8.290 nan 0.000 0.485 214 Y N 4.859 125.178 120.300 0.033 0.000 2.511 214 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 214 Y C 1.389 177.381 175.900 0.154 0.000 1.177 214 Y CA -0.573 57.566 58.100 0.065 0.000 1.422 214 Y CB 0.367 38.832 38.460 0.009 0.000 1.271 214 Y HN 0.449 nan 8.280 nan 0.000 0.550 215 M N 4.151 123.528 119.600 -0.372 0.000 2.232 215 M HA 0.289 4.769 4.480 0.000 0.000 0.321 215 M C -1.178 174.694 176.300 -0.713 0.000 1.101 215 M CA -0.337 54.715 55.300 -0.413 0.000 1.181 215 M CB 0.142 32.575 32.600 -0.278 0.000 1.432 215 M HN 0.382 nan 8.290 nan 0.000 0.457 216 L N 1.872 122.717 121.223 -0.630 0.000 2.375 216 L HA 0.785 5.126 4.340 0.000 0.000 0.271 216 L C -0.065 176.532 176.870 -0.456 0.000 1.107 216 L CA -0.030 54.485 54.840 -0.542 0.000 0.806 216 L CB 1.235 42.890 42.059 -0.674 0.000 1.146 216 L HN 0.945 nan 8.230 nan 0.000 0.447 217 A N 0.679 123.327 122.820 -0.287 0.000 2.520 217 A HA 0.526 4.846 4.320 0.000 0.000 0.298 217 A C -0.548 176.910 177.584 -0.211 0.000 1.051 217 A CA -0.522 51.365 52.037 -0.251 0.000 0.690 217 A CB 0.874 19.797 19.000 -0.129 0.000 1.281 217 A HN 0.816 nan 8.150 nan 0.000 0.402 218 D N -0.091 120.072 120.400 -0.394 0.000 2.704 218 D HA -0.167 4.473 4.640 0.000 0.000 0.232 218 D C 0.081 176.473 176.300 0.154 0.000 1.183 218 D CA 1.990 55.914 54.000 -0.126 0.000 0.647 218 D CB -0.380 40.507 40.800 0.145 0.000 1.013 218 D HN 0.728 nan 8.370 nan 0.000 0.415 219 R N -0.308 120.152 120.500 -0.067 0.000 2.680 219 R HA 0.464 4.804 4.340 0.000 0.000 0.269 219 R C -1.343 175.160 176.300 0.337 0.000 1.026 219 R CA -0.734 55.545 56.100 0.298 0.000 0.889 219 R CB 1.171 31.554 30.300 0.139 0.000 1.241 219 R HN -0.074 nan 8.270 nan 0.000 0.463 220 W N 1.591 123.110 121.300 0.365 0.000 2.415 220 W HA 0.615 5.275 4.660 0.000 0.000 0.355 220 W C -0.216 176.368 176.519 0.109 0.000 1.161 220 W CA -0.559 56.975 57.345 0.314 0.000 1.315 220 W CB 0.793 30.328 29.460 0.124 0.000 1.261 220 W HN 0.377 nan 8.180 nan 0.000 0.636 221 R N 1.714 122.414 120.500 0.334 0.000 2.569 221 R HA 0.197 4.537 4.340 0.000 0.000 0.293 221 R C -1.033 175.335 176.300 0.113 0.000 1.186 221 R CA -0.836 55.389 56.100 0.208 0.000 0.956 221 R CB 0.715 31.244 30.300 0.382 0.000 1.196 221 R HN 0.479 nan 8.270 nan 0.000 0.444 222 K N 3.472 123.780 120.400 -0.153 0.000 2.121 222 K HA 0.055 4.375 4.320 0.000 0.000 0.235 222 K C -0.446 176.206 176.600 0.086 0.000 1.200 222 K CA -0.304 55.865 56.287 -0.196 0.000 1.115 222 K CB -0.380 31.911 32.500 -0.349 0.000 1.474 222 K HN 0.647 nan 8.250 nan 0.000 0.295 223 H N 0.776 119.923 119.070 0.127 0.000 3.119 223 H HA -0.108 4.449 4.556 0.000 0.000 0.334 223 H C 0.886 176.261 175.328 0.077 0.000 1.042 223 H CA 1.293 57.389 56.048 0.081 0.000 1.354 223 H CB 0.851 30.596 29.762 -0.028 0.000 1.285 223 H HN 0.480 nan 8.280 nan 0.000 0.601 224 T N 2.375 116.632 114.554 -0.494 0.000 2.737 224 T HA -0.232 4.118 4.350 0.000 0.000 0.269 224 T C 1.447 176.082 174.700 -0.108 0.000 1.040 224 T CA 1.539 63.474 62.100 -0.275 0.000 1.142 224 T CB -0.298 68.372 68.868 -0.330 0.000 0.861 224 T HN 0.844 nan 8.240 nan 0.000 0.456 225 D N 1.408 121.780 120.400 -0.048 0.000 2.403 225 D HA 0.024 4.664 4.640 0.000 0.000 0.227 225 D C 1.268 177.656 176.300 0.147 0.000 0.995 225 D CA 0.818 54.892 54.000 0.124 0.000 0.928 225 D CB -0.972 39.989 40.800 0.268 0.000 0.887 225 D HN 0.532 nan 8.370 nan 0.000 0.529 226 G N 0.223 109.116 108.800 0.155 0.000 2.248 226 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 226 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 226 G C -0.510 174.532 174.900 0.238 0.000 1.082 226 G CA -0.029 45.178 45.100 0.179 0.000 0.863 226 G HN 0.525 nan 8.290 nan 0.000 0.495 227 N N -1.413 117.482 118.700 0.326 0.000 2.329 227 N HA 0.670 5.411 4.740 0.000 0.000 0.282 227 N C -1.097 174.646 175.510 0.388 0.000 1.198 227 N CA -0.631 52.589 53.050 0.284 0.000 0.790 227 N CB 0.877 39.423 38.487 0.098 0.000 1.579 227 N HN 0.224 nan 8.380 nan 0.000 0.475 228 W N 1.708 123.003 121.300 -0.009 0.000 2.335 228 W HA 0.446 5.106 4.660 0.000 0.000 0.307 228 W C -0.874 175.698 176.519 0.089 0.000 1.117 228 W CA -0.135 57.323 57.345 0.187 0.000 1.228 228 W CB 0.261 29.880 29.460 0.264 0.000 1.240 228 W HN 0.387 nan 8.180 nan 0.000 0.468 229 Y N 2.075 122.577 120.300 0.337 0.000 2.499 229 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 229 Y C -0.487 175.319 175.900 -0.158 0.000 0.987 229 Y CA -1.689 56.415 58.100 0.007 0.000 1.044 229 Y CB 1.351 39.710 38.460 -0.169 0.000 1.245 229 Y HN 0.419 nan 8.280 nan 0.000 0.461 230 W N 2.624 123.457 121.300 -0.778 0.000 2.850 230 W HA 0.772 5.432 4.660 0.000 0.000 0.349 230 W C -2.161 173.655 176.519 -1.172 0.000 1.133 230 W CA -1.968 54.874 57.345 -0.837 0.000 1.117 230 W CB 1.363 30.262 29.460 -0.935 0.000 1.442 230 W HN 0.268 nan 8.180 nan 0.000 0.575 231 F N 4.011 123.188 119.950 -1.289 0.000 2.745 231 F HA 0.159 4.687 4.527 0.000 0.000 0.343 231 F C 0.617 175.479 175.800 -1.564 0.000 1.196 231 F CA -1.254 56.091 58.000 -1.092 0.000 1.021 231 F CB 0.577 39.140 39.000 -0.728 0.000 1.297 231 F HN 0.244 nan 8.300 nan 0.000 0.486 232 D N 1.168 120.932 120.400 -1.061 0.000 2.208 232 D HA -0.180 4.460 4.640 0.000 0.000 0.234 232 D C 0.978 176.983 176.300 -0.491 0.000 1.377 232 D CA 0.447 53.972 54.000 -0.791 0.000 0.913 232 D CB 0.444 41.096 40.800 -0.246 0.000 1.260 232 D HN 0.619 nan 8.370 nan 0.000 0.517 233 N N -0.672 117.914 118.700 -0.190 0.000 2.184 233 N HA -0.216 4.524 4.740 0.000 0.000 0.190 233 N C 1.233 176.701 175.510 -0.069 0.000 1.011 233 N CA 1.807 54.814 53.050 -0.073 0.000 0.867 233 N CB -0.359 38.140 38.487 0.020 0.000 0.993 233 N HN 0.248 nan 8.380 nan 0.000 0.433 234 S N -1.860 113.792 115.700 -0.080 0.000 2.535 234 S HA 0.329 4.799 4.470 0.000 0.000 0.214 234 S C 1.255 175.849 174.600 -0.011 0.000 0.980 234 S CA 0.156 58.352 58.200 -0.006 0.000 0.907 234 S CB 0.148 63.371 63.200 0.037 0.000 0.790 234 S HN 0.788 nan 8.310 nan 0.000 0.510 235 G N 2.092 110.775 108.800 -0.196 0.000 2.137 235 G HA2 -0.232 3.729 3.960 0.000 0.000 0.237 235 G HA3 -0.232 3.729 3.960 0.000 0.000 0.237 235 G C -0.336 174.256 174.900 -0.513 0.000 1.002 235 G CA -0.204 44.737 45.100 -0.266 0.000 0.702 235 G HN 0.518 nan 8.290 nan 0.000 0.515 236 E N -0.583 119.277 120.200 -0.566 0.000 2.366 236 E HA 0.499 4.850 4.350 0.000 0.000 0.266 236 E C 0.963 177.249 176.600 -0.523 0.000 1.051 236 E CA -0.779 55.172 56.400 -0.749 0.000 0.884 236 E CB 0.628 30.083 29.700 -0.408 0.000 1.006 236 E HN 0.337 nan 8.360 nan 0.000 0.417 237 M N 2.230 121.541 119.600 -0.483 0.000 2.235 237 M HA -0.026 4.455 4.480 0.000 0.000 0.316 237 M C -0.770 175.230 176.300 -0.500 0.000 1.035 237 M CA 0.540 55.562 55.300 -0.464 0.000 1.084 237 M CB 0.392 32.819 32.600 -0.288 0.000 1.529 237 M HN 0.524 nan 8.290 nan 0.000 0.440 238 A N 3.218 125.627 122.820 -0.685 0.000 2.276 238 A HA 0.703 5.023 4.320 0.000 0.000 0.316 238 A C -0.655 176.584 177.584 -0.576 0.000 1.229 238 A CA -0.421 51.166 52.037 -0.749 0.000 0.851 238 A CB 0.441 18.584 19.000 -1.428 0.000 1.165 238 A HN 0.771 nan 8.150 nan 0.000 0.513 239 T N 1.474 115.846 114.554 -0.303 0.000 3.348 239 T HA 0.643 4.993 4.350 0.000 0.000 0.328 239 T C 0.014 174.637 174.700 -0.130 0.000 0.913 239 T CA 0.304 62.285 62.100 -0.197 0.000 1.043 239 T CB 0.705 69.475 68.868 -0.165 0.000 1.021 239 T HN 2.221 nan 8.240 nan 0.000 0.461 240 G N 2.074 110.761 108.800 -0.188 0.000 2.315 240 G HA2 0.155 4.115 3.960 0.000 0.000 0.296 240 G HA3 0.155 4.115 3.960 0.000 0.000 0.296 240 G C -2.161 172.609 174.900 -0.216 0.000 1.289 240 G CA -1.109 43.914 45.100 -0.127 0.000 0.996 240 G HN 0.473 nan 8.290 nan 0.000 0.487 241 W N 1.568 122.755 121.300 -0.189 0.000 2.335 241 W HA 0.729 5.389 4.660 0.000 0.000 0.307 241 W C 0.135 176.367 176.519 -0.478 0.000 1.117 241 W CA -0.571 56.446 57.345 -0.548 0.000 1.228 241 W CB 1.530 30.236 29.460 -1.255 0.000 1.240 241 W HN 0.225 nan 8.180 nan 0.000 0.468 242 K N 2.580 122.872 120.400 -0.179 0.000 2.324 242 K HA 0.288 4.608 4.320 0.000 0.000 0.253 242 K C -0.041 176.609 176.600 0.083 0.000 0.932 242 K CA -1.182 55.087 56.287 -0.031 0.000 0.799 242 K CB 1.889 34.380 32.500 -0.015 0.000 1.154 242 K HN 0.429 nan 8.250 nan 0.000 0.425 243 K N 1.970 122.524 120.400 0.257 0.000 2.968 243 K HA 0.229 4.549 4.320 0.000 0.000 0.249 243 K C 0.316 177.018 176.600 0.171 0.000 1.062 243 K CA -0.029 56.495 56.287 0.394 0.000 1.215 243 K CB -0.584 32.130 32.500 0.357 0.000 1.097 243 K HN 0.426 nan 8.250 nan 0.000 0.462 244 I N 1.948 122.520 120.570 0.003 0.000 2.845 244 I HA -0.193 3.978 4.170 0.000 0.000 0.290 244 I C 0.943 177.068 176.117 0.014 0.000 1.202 244 I CA 0.335 61.523 61.300 -0.185 0.000 1.406 244 I CB -0.068 37.542 38.000 -0.650 0.000 1.383 244 I HN 0.445 nan 8.210 nan 0.000 0.549 245 A N 4.595 127.441 122.820 0.044 0.000 2.783 245 A HA -0.279 4.042 4.320 0.000 0.000 0.292 245 A C 0.756 178.408 177.584 0.113 0.000 1.495 245 A CA 1.074 53.168 52.037 0.094 0.000 0.787 245 A CB -1.815 17.253 19.000 0.113 0.000 1.017 245 A HN 0.993 nan 8.150 nan 0.000 0.516 246 D N -2.379 118.092 120.400 0.118 0.000 3.041 246 D HA -0.163 4.477 4.640 0.000 0.000 0.220 246 D C 0.035 176.424 176.300 0.149 0.000 1.157 246 D CA 2.220 56.287 54.000 0.113 0.000 0.876 246 D CB -0.860 39.982 40.800 0.070 0.000 1.107 246 D HN 0.919 nan 8.370 nan 0.000 0.422 247 K N 0.004 120.551 120.400 0.244 0.000 2.483 247 K HA 0.254 4.574 4.320 0.000 0.000 0.256 247 K C -0.796 176.136 176.600 0.553 0.000 0.961 247 K CA -0.822 55.674 56.287 0.348 0.000 0.873 247 K CB 0.869 33.651 32.500 0.469 0.000 1.107 247 K HN -0.006 nan 8.250 nan 0.000 0.432 248 W N 3.444 124.852 121.300 0.180 0.000 2.303 248 W HA 0.088 4.749 4.660 0.000 0.000 0.318 248 W C -0.261 176.380 176.519 0.202 0.000 1.362 248 W CA 0.307 57.788 57.345 0.227 0.000 1.234 248 W CB 0.096 29.647 29.460 0.152 0.000 1.248 248 W HN 0.490 nan 8.180 nan 0.000 0.546 249 Y N 2.306 122.604 120.300 -0.003 0.000 2.876 249 Y HA 0.534 5.085 4.550 0.000 0.000 0.318 249 Y C -0.727 174.848 175.900 -0.540 0.000 1.275 249 Y CA -1.510 56.445 58.100 -0.242 0.000 1.144 249 Y CB 0.897 39.170 38.460 -0.313 0.000 1.376 249 Y HN 0.212 nan 8.280 nan 0.000 0.589 250 Y N -0.228 119.572 120.300 -0.833 0.000 2.558 250 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 250 Y C -2.376 172.868 175.900 -1.094 0.000 1.125 250 Y CA -2.092 55.320 58.100 -1.147 0.000 1.039 250 Y CB 1.317 38.899 38.460 -1.463 0.000 1.331 250 Y HN 0.379 nan 8.280 nan 0.000 0.456 251 F N 3.965 123.111 119.950 -1.339 0.000 2.596 251 F HA 0.353 4.880 4.527 0.000 0.000 0.311 251 F C -0.087 174.993 175.800 -1.201 0.000 1.116 251 F CA -1.048 56.375 58.000 -0.962 0.000 0.957 251 F CB 1.481 40.145 39.000 -0.560 0.000 1.250 251 F HN 0.604 nan 8.300 nan 0.000 0.444 252 N N 0.912 119.255 118.700 -0.596 0.000 2.292 252 N HA 0.075 4.815 4.740 0.000 0.000 0.278 252 N C 0.229 175.601 175.510 -0.230 0.000 1.289 252 N CA -0.334 52.489 53.050 -0.378 0.000 0.934 252 N CB 0.014 38.397 38.487 -0.174 0.000 1.069 252 N HN 0.646 nan 8.380 nan 0.000 0.513 253 E N -0.831 119.291 120.200 -0.130 0.000 2.304 253 E HA 0.056 4.406 4.350 0.000 0.000 0.212 253 E C -0.568 175.951 176.600 -0.135 0.000 1.185 253 E CA 0.044 56.379 56.400 -0.109 0.000 1.326 253 E CB -0.301 29.368 29.700 -0.051 0.000 1.283 253 E HN 0.549 nan 8.360 nan 0.000 0.440 254 E N -0.351 119.755 120.200 -0.156 0.000 2.639 254 E HA 0.137 4.487 4.350 0.000 0.000 0.225 254 E C 1.098 177.619 176.600 -0.131 0.000 0.921 254 E CA 0.366 56.669 56.400 -0.161 0.000 1.184 254 E CB 1.183 30.819 29.700 -0.107 0.000 1.160 254 E HN 0.478 nan 8.360 nan 0.000 0.547 255 G N 1.758 110.468 108.800 -0.150 0.000 2.225 255 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 255 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 255 G C 0.619 175.459 174.900 -0.100 0.000 0.988 255 G CA 0.289 45.317 45.100 -0.120 0.000 0.625 255 G HN 0.513 nan 8.290 nan 0.000 0.527 256 A N 0.529 123.224 122.820 -0.208 0.000 2.340 256 A HA 0.785 5.106 4.320 0.000 0.000 0.268 256 A C 0.492 178.038 177.584 -0.063 0.000 1.100 256 A CA 0.480 52.188 52.037 -0.549 0.000 0.803 256 A CB 0.651 19.358 19.000 -0.488 0.000 1.043 256 A HN 1.041 nan 8.150 nan 0.000 0.488 257 M N 1.636 121.196 119.600 -0.066 0.000 2.250 257 M HA 0.315 4.795 4.480 0.000 0.000 0.344 257 M C -0.535 175.607 176.300 -0.264 0.000 1.150 257 M CA -0.067 55.046 55.300 -0.312 0.000 1.147 257 M CB 0.579 33.063 32.600 -0.194 0.000 1.498 257 M HN 0.477 nan 8.290 nan 0.000 0.461 258 K N 2.419 122.629 120.400 -0.317 0.000 2.270 258 K HA 0.464 4.785 4.320 0.000 0.000 0.255 258 K C -0.222 176.266 176.600 -0.187 0.000 0.936 258 K CA -0.309 55.877 56.287 -0.169 0.000 0.809 258 K CB 2.010 34.481 32.500 -0.048 0.000 1.131 258 K HN 0.901 nan 8.250 nan 0.000 0.427 259 T N -1.694 112.767 114.554 -0.156 0.000 2.906 259 T HA 0.658 5.008 4.350 0.000 0.000 0.283 259 T C 0.774 175.371 174.700 -0.172 0.000 1.098 259 T CA 0.126 62.094 62.100 -0.220 0.000 0.960 259 T CB 0.371 69.124 68.868 -0.192 0.000 1.776 259 T HN 0.709 nan 8.240 nan 0.000 0.594 260 G N -0.288 108.380 108.800 -0.219 0.000 2.707 260 G HA2 -0.201 3.760 3.960 0.000 0.000 0.279 260 G HA3 -0.201 3.760 3.960 0.000 0.000 0.279 260 G C -0.489 174.417 174.900 0.010 0.000 1.345 260 G CA -0.015 45.070 45.100 -0.025 0.000 0.912 260 G HN 0.892 nan 8.290 nan 0.000 0.563 261 W N -1.547 119.927 121.300 0.290 0.000 2.137 261 W HA 0.488 5.148 4.660 0.000 0.000 0.344 261 W C 0.606 177.340 176.519 0.358 0.000 1.286 261 W CA 0.640 58.194 57.345 0.349 0.000 1.240 261 W CB 0.892 30.439 29.460 0.146 0.000 1.141 261 W HN 0.680 nan 8.180 nan 0.000 0.579 262 V N 3.585 123.945 119.914 0.744 0.000 2.697 262 V HA 0.257 4.377 4.120 0.000 0.000 0.296 262 V C -0.680 175.599 176.094 0.309 0.000 1.140 262 V CA -1.410 61.165 62.300 0.458 0.000 0.921 262 V CB 1.155 33.053 31.823 0.124 0.000 1.036 262 V HN 0.550 nan 8.190 nan 0.000 0.438 263 K N 5.372 125.665 120.400 -0.177 0.000 2.185 263 K HA 0.531 4.851 4.320 0.000 0.000 0.271 263 K C -1.702 174.716 176.600 -0.302 0.000 1.013 263 K CA -0.487 55.381 56.287 -0.698 0.000 0.943 263 K CB 1.268 32.835 32.500 -1.555 0.000 0.998 263 K HN 0.853 nan 8.250 nan 0.000 0.468 264 Y N 2.849 122.846 120.300 -0.506 0.000 2.313 264 Y HA 0.170 4.720 4.550 0.000 0.000 0.320 264 Y C -0.798 174.869 175.900 -0.388 0.000 1.171 264 Y CA -0.904 56.983 58.100 -0.355 0.000 1.093 264 Y CB 0.909 39.188 38.460 -0.301 0.000 1.224 264 Y HN 0.892 nan 8.280 nan 0.000 0.421 265 K N 4.608 124.604 120.400 -0.673 0.000 3.125 265 K HA -0.272 4.048 4.320 0.000 0.000 0.268 265 K C -0.238 176.038 176.600 -0.539 0.000 1.078 265 K CA 1.613 57.492 56.287 -0.680 0.000 0.775 265 K CB -1.292 30.559 32.500 -1.083 0.000 1.253 265 K HN 1.080 nan 8.250 nan 0.000 0.486 266 D N -2.666 117.457 120.400 -0.462 0.000 2.495 266 D HA -0.141 4.499 4.640 0.000 0.000 0.175 266 D C -0.413 175.602 176.300 -0.474 0.000 1.040 266 D CA 2.202 55.959 54.000 -0.404 0.000 1.049 266 D CB -0.748 39.890 40.800 -0.269 0.000 1.105 266 D HN 0.542 nan 8.370 nan 0.000 0.457 267 T N -0.233 113.986 114.554 -0.557 0.000 2.837 267 T HA 0.448 4.798 4.350 0.000 0.000 0.285 267 T C -0.037 174.323 174.700 -0.566 0.000 0.984 267 T CA -0.340 61.468 62.100 -0.486 0.000 1.049 267 T CB 0.730 69.298 68.868 -0.500 0.000 0.947 267 T HN 0.077 nan 8.240 nan 0.000 0.472 268 W N 2.188 123.406 121.300 -0.135 0.000 2.365 268 W HA 0.446 5.106 4.660 0.000 0.000 0.316 268 W C -0.315 176.414 176.519 0.350 0.000 1.164 268 W CA -0.722 56.682 57.345 0.098 0.000 1.204 268 W CB 0.674 30.250 29.460 0.194 0.000 1.213 268 W HN 0.654 nan 8.180 nan 0.000 0.539 269 Y N 4.378 125.028 120.300 0.582 0.000 2.594 269 Y HA 0.105 4.655 4.550 0.000 0.000 0.338 269 Y C -0.246 175.833 175.900 0.299 0.000 1.019 269 Y CA -1.592 56.742 58.100 0.391 0.000 1.306 269 Y CB 0.616 39.297 38.460 0.368 0.000 1.094 269 Y HN 0.274 nan 8.280 nan 0.000 0.534 270 Y N 3.919 124.238 120.300 0.031 0.000 2.578 270 Y HA 0.304 4.854 4.550 0.000 0.000 0.339 270 Y C -0.887 174.868 175.900 -0.241 0.000 1.231 270 Y CA -0.143 57.662 58.100 -0.491 0.000 1.461 270 Y CB 0.500 38.157 38.460 -1.339 0.000 1.323 270 Y HN 0.427 nan 8.280 nan 0.000 0.590 271 L N 5.123 125.716 121.223 -1.051 0.000 2.381 271 L HA 0.241 4.581 4.340 0.000 0.000 0.268 271 L C -0.436 175.830 176.870 -1.008 0.000 0.997 271 L CA -1.222 53.157 54.840 -0.769 0.000 0.818 271 L CB 1.612 43.382 42.059 -0.482 0.000 1.310 271 L HN 0.596 nan 8.230 nan 0.000 0.416 272 D N 2.218 122.251 120.400 -0.612 0.000 2.536 272 D HA -0.049 4.591 4.640 0.000 0.000 0.260 272 D C 1.079 177.142 176.300 -0.395 0.000 1.270 272 D CA 0.439 54.184 54.000 -0.425 0.000 0.934 272 D CB 1.416 42.029 40.800 -0.311 0.000 1.129 272 D HN 0.711 nan 8.370 nan 0.000 0.533 273 A N 4.735 127.373 122.820 -0.304 0.000 2.104 273 A HA -0.245 4.075 4.320 0.000 0.000 0.223 273 A C 1.900 179.371 177.584 -0.189 0.000 1.164 273 A CA 1.809 53.733 52.037 -0.189 0.000 0.659 273 A CB -0.094 18.889 19.000 -0.028 0.000 0.808 273 A HN 0.681 nan 8.150 nan 0.000 0.465 274 K N -1.455 118.818 120.400 -0.210 0.000 3.038 274 K HA 0.102 4.422 4.320 0.000 0.000 0.232 274 K C 1.629 178.009 176.600 -0.365 0.000 1.124 274 K CA 0.398 56.544 56.287 -0.236 0.000 1.232 274 K CB -0.047 32.353 32.500 -0.166 0.000 1.767 274 K HN 0.041 nan 8.250 nan 0.000 0.463 275 E N 0.037 120.030 120.200 -0.344 0.000 2.339 275 E HA -0.103 4.247 4.350 0.000 0.000 0.201 275 E C 1.029 177.385 176.600 -0.407 0.000 1.015 275 E CA 1.378 57.533 56.400 -0.409 0.000 0.841 275 E CB -0.293 29.254 29.700 -0.256 0.000 0.754 275 E HN 0.763 nan 8.360 nan 0.000 0.508 276 G N -0.176 108.366 108.800 -0.431 0.000 2.396 276 G HA2 -0.378 3.582 3.960 0.000 0.000 0.242 276 G HA3 -0.378 3.582 3.960 0.000 0.000 0.242 276 G C 0.636 175.086 174.900 -0.749 0.000 1.069 276 G CA 0.292 45.105 45.100 -0.478 0.000 0.633 276 G HN 0.741 nan 8.290 nan 0.000 0.517 277 A N 1.520 123.714 122.820 -1.043 0.000 2.587 277 A HA 0.428 4.749 4.320 0.000 0.000 0.233 277 A C 0.942 178.173 177.584 -0.588 0.000 1.049 277 A CA 1.242 52.539 52.037 -1.232 0.000 0.754 277 A CB 0.011 18.616 19.000 -0.659 0.000 0.977 277 A HN 1.568 nan 8.150 nan 0.000 0.509 278 M N 3.252 122.625 119.600 -0.378 0.000 2.249 278 M HA 0.252 4.732 4.480 0.000 0.000 0.340 278 M C -0.661 175.546 176.300 -0.155 0.000 1.166 278 M CA 0.263 55.470 55.300 -0.155 0.000 1.115 278 M CB 0.145 32.799 32.600 0.091 0.000 1.606 278 M HN 0.429 nan 8.290 nan 0.000 0.448 279 V N 4.996 124.822 119.914 -0.147 0.000 2.567 279 V HA 0.486 4.606 4.120 0.000 0.000 0.289 279 V C -0.094 175.938 176.094 -0.104 0.000 1.049 279 V CA -0.296 61.945 62.300 -0.099 0.000 0.969 279 V CB 1.561 33.370 31.823 -0.023 0.000 0.995 279 V HN 1.008 nan 8.190 nan 0.000 0.471 280 S N 2.694 118.334 115.700 -0.100 0.000 2.541 280 S HA 0.496 4.966 4.470 0.000 0.000 0.280 280 S C -0.111 174.420 174.600 -0.115 0.000 1.112 280 S CA -0.777 57.343 58.200 -0.134 0.000 0.925 280 S CB 1.205 64.325 63.200 -0.134 0.000 1.067 280 S HN 0.905 nan 8.310 nan 0.000 0.479 281 N N 0.225 118.813 118.700 -0.186 0.000 2.716 281 N HA -0.208 4.532 4.740 0.000 0.000 0.250 281 N C -0.496 175.015 175.510 0.001 0.000 1.033 281 N CA 1.105 54.084 53.050 -0.119 0.000 0.727 281 N CB -1.235 37.264 38.487 0.019 0.000 0.950 281 N HN 1.240 nan 8.380 nan 0.000 0.541 282 A N 0.671 123.441 122.820 -0.083 0.000 2.408 282 A HA 0.606 4.927 4.320 0.000 0.000 0.295 282 A C -0.508 177.153 177.584 0.128 0.000 1.040 282 A CA -0.635 51.469 52.037 0.112 0.000 0.707 282 A CB 0.578 19.629 19.000 0.084 0.000 1.235 282 A HN 0.180 nan 8.150 nan 0.000 0.418 283 F N 2.601 122.639 119.950 0.148 0.000 2.538 283 F HA 0.310 4.837 4.527 0.000 0.000 0.371 283 F C 0.577 176.514 175.800 0.229 0.000 1.087 283 F CA 0.224 58.354 58.000 0.217 0.000 1.250 283 F CB 0.483 39.539 39.000 0.092 0.000 1.110 283 F HN 0.264 nan 8.300 nan 0.000 0.570 284 I N 3.101 123.922 120.570 0.418 0.000 2.465 284 I HA 0.212 4.382 4.170 0.000 0.000 0.291 284 I C -0.100 176.240 176.117 0.373 0.000 1.014 284 I CA -0.895 60.557 61.300 0.253 0.000 1.093 284 I CB 1.482 39.352 38.000 -0.217 0.000 1.267 284 I HN 0.576 nan 8.210 nan 0.000 0.431 285 Q N 3.715 123.668 119.800 0.255 0.000 2.314 285 Q HA 0.213 4.553 4.340 0.000 0.000 0.258 285 Q C 0.372 176.261 176.000 -0.186 0.000 0.954 285 Q CA -0.238 55.420 55.803 -0.242 0.000 0.890 285 Q CB 1.109 29.480 28.738 -0.612 0.000 1.210 285 Q HN 0.822 nan 8.270 nan 0.000 0.410 286 S N 2.497 117.995 115.700 -0.336 0.000 2.572 286 S HA 0.052 4.522 4.470 0.000 0.000 0.267 286 S C 1.094 175.626 174.600 -0.113 0.000 1.361 286 S CA 0.025 58.109 58.200 -0.193 0.000 1.009 286 S CB 0.966 63.949 63.200 -0.362 0.000 0.888 286 S HN 0.767 nan 8.310 nan 0.000 0.553 287 A N 1.354 124.160 122.820 -0.022 0.000 1.940 287 A HA -0.099 4.221 4.320 0.000 0.000 0.219 287 A C 1.523 179.066 177.584 -0.068 0.000 1.176 287 A CA 1.656 53.681 52.037 -0.019 0.000 0.631 287 A CB -1.011 17.988 19.000 -0.002 0.000 0.814 287 A HN 0.991 nan 8.150 nan 0.000 0.446 288 D N -1.713 118.625 120.400 -0.102 0.000 2.395 288 D HA 0.308 4.949 4.640 0.000 0.000 0.226 288 D C 0.981 177.183 176.300 -0.163 0.000 1.146 288 D CA 0.267 54.201 54.000 -0.111 0.000 0.830 288 D CB -1.078 39.666 40.800 -0.094 0.000 0.958 288 D HN 0.555 nan 8.370 nan 0.000 0.501 289 G N 0.256 108.919 108.800 -0.229 0.000 2.416 289 G HA2 -0.366 3.595 3.960 0.000 0.000 0.301 289 G HA3 -0.366 3.595 3.960 0.000 0.000 0.301 289 G C 0.842 175.536 174.900 -0.343 0.000 0.985 289 G CA 1.208 46.107 45.100 -0.334 0.000 0.934 289 G HN 0.411 nan 8.290 nan 0.000 0.513 290 T N -1.196 113.161 114.554 -0.328 0.000 3.033 290 T HA 0.460 4.810 4.350 0.000 0.000 0.248 290 T C 1.398 175.912 174.700 -0.311 0.000 1.040 290 T CA 1.224 63.172 62.100 -0.255 0.000 1.133 290 T CB 0.643 69.403 68.868 -0.180 0.000 0.895 290 T HN 1.173 nan 8.240 nan 0.000 0.465 291 G N -0.508 108.018 108.800 -0.456 0.000 2.788 291 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 291 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 291 G C -2.213 172.289 174.900 -0.663 0.000 1.392 291 G CA -1.053 43.792 45.100 -0.425 0.000 0.810 291 G HN 0.226 nan 8.290 nan 0.000 0.508 292 W N -0.670 120.547 121.300 -0.139 0.000 2.785 292 W HA 0.599 5.259 4.660 0.000 0.000 0.333 292 W C -1.332 175.169 176.519 -0.030 0.000 1.062 292 W CA -0.984 56.343 57.345 -0.030 0.000 1.233 292 W CB 1.253 30.850 29.460 0.228 0.000 1.413 292 W HN 0.383 nan 8.180 nan 0.000 0.489 293 Y N 3.051 123.581 120.300 0.384 0.000 2.454 293 Y HA 0.182 4.733 4.550 0.000 0.000 0.345 293 Y C 0.291 176.366 175.900 0.291 0.000 0.970 293 Y CA -1.147 57.143 58.100 0.316 0.000 1.204 293 Y CB 0.333 38.997 38.460 0.341 0.000 1.122 293 Y HN 0.364 nan 8.280 nan 0.000 0.514 294 Y N 3.809 124.219 120.300 0.183 0.000 2.457 294 Y HA 0.359 4.910 4.550 0.000 0.000 0.341 294 Y C -1.299 174.596 175.900 -0.009 0.000 1.240 294 Y CA -0.590 57.414 58.100 -0.160 0.000 1.437 294 Y CB 0.502 38.726 38.460 -0.393 0.000 1.328 294 Y HN 0.452 nan 8.280 nan 0.000 0.588 295 L N 6.191 126.733 121.223 -1.136 0.000 2.376 295 L HA 0.403 4.743 4.340 0.000 0.000 0.275 295 L C -0.269 175.842 176.870 -1.266 0.000 0.987 295 L CA -0.836 53.537 54.840 -0.779 0.000 0.828 295 L CB 1.815 43.665 42.059 -0.349 0.000 1.249 295 L HN 0.630 nan 8.230 nan 0.000 0.409 296 K N 3.583 123.581 120.400 -0.670 0.000 2.149 296 K HA 0.197 4.517 4.320 0.000 0.000 0.245 296 K C -1.540 174.948 176.600 -0.187 0.000 1.024 296 K CA -1.326 54.791 56.287 -0.283 0.000 0.899 296 K CB 0.371 32.862 32.500 -0.016 0.000 1.038 296 K HN 0.259 nan 8.250 nan 0.000 0.496 297 P HA -0.281 nan 4.420 nan 0.000 0.216 297 P C 0.919 178.143 177.300 -0.126 0.000 1.157 297 P CA 1.423 64.482 63.100 -0.068 0.000 0.880 297 P CB 0.071 31.755 31.700 -0.026 0.000 0.791 298 D N -1.037 119.291 120.400 -0.121 0.000 2.177 298 D HA -0.205 4.435 4.640 0.000 0.000 0.189 298 D C 1.525 177.667 176.300 -0.265 0.000 1.002 298 D CA 2.481 56.381 54.000 -0.166 0.000 0.845 298 D CB -0.576 40.161 40.800 -0.106 0.000 0.960 298 D HN 0.288 nan 8.370 nan 0.000 0.447 299 G N -0.862 107.789 108.800 -0.249 0.000 2.613 299 G HA2 -0.152 3.808 3.960 0.000 0.000 0.199 299 G HA3 -0.152 3.808 3.960 0.000 0.000 0.199 299 G C 0.414 175.161 174.900 -0.254 0.000 0.991 299 G CA 0.620 45.504 45.100 -0.361 0.000 0.756 299 G HN 0.650 nan 8.290 nan 0.000 0.515 300 T N 1.213 115.751 114.554 -0.027 0.000 2.907 300 T HA 0.505 4.855 4.350 0.000 0.000 0.298 300 T C 0.453 175.263 174.700 0.183 0.000 1.017 300 T CA -0.229 62.029 62.100 0.264 0.000 1.118 300 T CB 0.820 69.798 68.868 0.183 0.000 0.948 300 T HN 1.035 nan 8.240 nan 0.000 0.531 301 L N 5.919 127.322 121.223 0.300 0.000 2.433 301 L HA 0.529 4.869 4.340 0.000 0.000 0.284 301 L C 0.629 177.606 176.870 0.179 0.000 1.120 301 L CA -0.274 54.726 54.840 0.267 0.000 0.879 301 L CB -0.780 41.511 42.059 0.387 0.000 1.232 301 L HN 0.739 nan 8.230 nan 0.000 0.454 302 A N 4.100 127.008 122.820 0.147 0.000 2.729 302 A HA 0.006 4.326 4.320 0.000 0.000 0.291 302 A C 1.295 178.972 177.584 0.155 0.000 1.574 302 A CA 0.146 52.282 52.037 0.165 0.000 1.194 302 A CB -0.769 18.407 19.000 0.294 0.000 1.047 302 A HN 0.881 nan 8.150 nan 0.000 0.578 303 D N 1.324 121.794 120.400 0.117 0.000 2.170 303 D HA -0.138 4.502 4.640 0.000 0.000 0.193 303 D C 0.355 176.712 176.300 0.096 0.000 1.004 303 D CA 1.318 55.377 54.000 0.099 0.000 0.860 303 D CB 0.201 41.041 40.800 0.068 0.000 0.931 303 D HN 0.508 nan 8.370 nan 0.000 0.448 304 R N 0.691 121.233 120.500 0.070 0.000 2.721 304 R HA 0.272 4.613 4.340 0.000 0.000 0.272 304 R C -2.322 173.976 176.300 -0.003 0.000 1.721 304 R CA -1.114 55.016 56.100 0.051 0.000 1.325 304 R CB 1.658 31.981 30.300 0.038 0.000 1.271 304 R HN 0.166 nan 8.270 nan 0.000 0.556 305 P HA 0.293 nan 4.420 nan 0.000 0.277 305 P C -0.720 176.367 177.300 -0.355 0.000 1.271 305 P CA -0.352 62.595 63.100 -0.255 0.000 0.795 305 P CB 1.422 32.867 31.700 -0.424 0.000 1.101 306 E N -0.275 119.614 120.200 -0.518 0.000 2.275 306 E HA 0.454 4.804 4.350 0.000 0.000 0.270 306 E C -0.951 175.339 176.600 -0.516 0.000 0.882 306 E CA -0.375 55.809 56.400 -0.360 0.000 0.758 306 E CB 1.319 30.926 29.700 -0.155 0.000 1.195 306 E HN 0.298 nan 8.360 nan 0.000 0.419 307 F N 0.245 120.176 119.950 -0.032 0.000 2.585 307 F HA 0.634 5.161 4.527 0.000 0.000 0.350 307 F C 0.407 176.192 175.800 -0.025 0.000 1.074 307 F CA -0.715 57.265 58.000 -0.033 0.000 1.032 307 F CB 1.834 40.824 39.000 -0.017 0.000 1.330 307 F HN 0.130 nan 8.300 nan 0.000 0.495 308 T N 0.710 115.380 114.554 0.194 0.000 3.578 308 T HA 0.307 4.657 4.350 0.000 0.000 0.329 308 T C -1.318 173.420 174.700 0.063 0.000 0.913 308 T CA -0.568 61.587 62.100 0.092 0.000 1.029 308 T CB 0.988 69.885 68.868 0.047 0.000 1.045 308 T HN 0.314 nan 8.240 nan 0.000 0.460 309 V N 4.132 124.069 119.914 0.038 0.000 2.405 309 V HA 0.230 4.350 4.120 0.000 0.000 0.264 309 V C 0.811 176.906 176.094 0.001 0.000 1.048 309 V CA -0.475 61.830 62.300 0.007 0.000 0.966 309 V CB 0.487 32.301 31.823 -0.015 0.000 1.015 309 V HN 0.722 nan 8.190 nan 0.000 0.477 310 E N 7.658 127.857 120.200 -0.003 0.000 2.369 310 E HA 0.173 4.523 4.350 0.000 0.000 0.255 310 E C -1.233 175.360 176.600 -0.012 0.000 1.172 310 E CA -1.659 54.738 56.400 -0.005 0.000 0.932 310 E CB 0.500 30.196 29.700 -0.006 0.000 1.040 310 E HN 0.378 nan 8.360 nan 0.000 0.454 311 P HA -0.184 nan 4.420 nan 0.000 0.218 311 P C 0.591 177.881 177.300 -0.017 0.000 1.148 311 P CA 1.444 64.536 63.100 -0.013 0.000 0.822 311 P CB 0.214 31.908 31.700 -0.010 0.000 0.784 312 D N -1.686 118.703 120.400 -0.019 0.000 2.339 312 D HA 0.095 4.735 4.640 0.000 0.000 0.217 312 D C 1.408 177.689 176.300 -0.031 0.000 1.050 312 D CA 0.602 54.588 54.000 -0.023 0.000 0.856 312 D CB -0.442 40.345 40.800 -0.021 0.000 0.922 312 D HN 0.294 nan 8.370 nan 0.000 0.518 313 G N 0.333 109.113 108.800 -0.033 0.000 2.179 313 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 313 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 313 G C -0.047 174.824 174.900 -0.050 0.000 0.990 313 G CA -0.023 45.050 45.100 -0.046 0.000 0.646 313 G HN 0.420 nan 8.290 nan 0.000 0.517 314 L N 2.277 123.479 121.223 -0.035 0.000 2.534 314 L HA 0.521 4.861 4.340 0.000 0.000 0.271 314 L C 0.495 177.355 176.870 -0.016 0.000 1.178 314 L CA -0.054 54.769 54.840 -0.028 0.000 0.907 314 L CB 0.033 42.083 42.059 -0.016 0.000 1.164 314 L HN 0.210 nan 8.230 nan 0.000 0.482 315 I N 4.867 125.426 120.570 -0.018 0.000 2.315 315 I HA 0.295 4.466 4.170 0.000 0.000 0.291 315 I C 0.155 176.317 176.117 0.074 0.000 1.006 315 I CA -0.414 60.901 61.300 0.025 0.000 1.265 315 I CB 1.191 39.183 38.000 -0.014 0.000 1.387 315 I HN 0.675 nan 8.210 nan 0.000 0.475 316 T N 3.482 118.090 114.554 0.091 0.000 2.779 316 T HA 0.639 4.989 4.350 0.000 0.000 0.280 316 T C -0.396 174.322 174.700 0.030 0.000 0.987 316 T CA -0.765 61.369 62.100 0.056 0.000 0.966 316 T CB 1.543 70.425 68.868 0.023 0.000 0.933 316 T HN 0.181 nan 8.240 nan 0.000 0.442 317 V N 3.573 123.447 119.914 -0.067 0.000 2.398 317 V HA 0.568 4.688 4.120 0.000 0.000 0.286 317 V C 0.304 176.195 176.094 -0.338 0.000 1.026 317 V CA -0.851 61.242 62.300 -0.346 0.000 0.868 317 V CB 1.292 32.714 31.823 -0.669 0.000 0.982 317 V HN 1.014 nan 8.190 nan 0.000 0.443 318 K N 0.000 120.184 120.400 -0.360 0.000 2.780 318 K HA 0.000 4.320 4.320 0.000 0.000 0.191 318 K CA 0.000 56.160 56.287 -0.212 0.000 0.838 318 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543