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 3mov_1_B DATA FIRST_RESID 313 DATA SEQUENCE ESRACLERIQ ELEDLLAKEK DNSRRMLTDK EREMAEIRDQ MQQQLNDYEQ DATA SEQUENCE LLDVKLALDM EISAYRKLLE G 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 313 E HA 0.000 nan 4.350 nan 0.000 0.000 313 E C 0.000 176.600 176.600 -0.000 0.000 0.000 313 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 313 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 314 S N 0.053 115.753 115.700 -0.000 0.000 2.585 314 S HA 0.201 4.670 4.470 -0.002 0.000 0.273 314 S C 1.058 175.658 174.600 -0.000 0.000 1.339 314 S CA -0.234 57.966 58.200 -0.000 0.000 1.028 314 S CB 1.659 64.859 63.200 -0.000 0.000 0.906 314 S HN 0.671 nan 8.310 nan 0.000 0.528 315 R N 1.398 121.898 120.500 -0.000 0.000 2.096 315 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 315 R C 2.122 178.421 176.300 -0.000 0.000 1.127 315 R CA 1.531 57.631 56.100 -0.000 0.000 0.968 315 R CB -1.040 29.260 30.300 -0.000 0.000 0.861 315 R HN 0.860 nan 8.270 nan 0.000 0.440 316 A N 0.405 123.225 122.820 -0.000 0.000 1.929 316 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 316 A C 2.492 180.076 177.584 -0.000 0.000 1.176 316 A CA 1.264 53.301 52.037 -0.000 0.000 0.628 316 A CB -1.010 17.990 19.000 -0.000 0.000 0.816 316 A HN 0.657 nan 8.150 nan 0.000 0.444 317 C N -0.876 118.424 119.300 -0.000 0.000 2.457 317 C HA 0.023 4.482 4.460 -0.002 0.000 0.278 317 C C 2.428 177.418 174.990 -0.000 0.000 1.309 317 C CA 1.150 60.168 59.018 -0.000 0.000 1.735 317 C CB -1.415 26.325 27.740 -0.000 0.000 1.992 317 C HN 0.437 nan 8.230 nan 0.000 0.493 318 L N 1.302 122.525 121.223 -0.000 0.000 2.046 318 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 318 L C 2.585 179.455 176.870 -0.000 0.000 1.077 318 L CA 1.942 56.782 54.840 -0.000 0.000 0.747 318 L CB -1.140 40.919 42.059 -0.000 0.000 0.896 318 L HN 0.441 nan 8.230 nan 0.000 0.432 319 E N -1.078 119.122 120.200 -0.000 0.000 2.110 319 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 319 E C 2.288 178.888 176.600 -0.000 0.000 0.988 319 E CA 0.944 57.344 56.400 -0.000 0.000 0.804 319 E CB -0.004 29.696 29.700 -0.000 0.000 0.745 319 E HN 0.194 nan 8.360 nan 0.000 0.458 320 R N 1.116 121.616 120.500 -0.000 0.000 2.073 320 R HA -0.032 4.307 4.340 -0.002 0.000 0.229 320 R C 1.986 178.286 176.300 -0.000 0.000 1.120 320 R CA 1.056 57.156 56.100 -0.000 0.000 0.967 320 R CB -0.456 29.844 30.300 -0.000 0.000 0.862 320 R HN 0.120 nan 8.270 nan 0.000 0.436 321 I N 0.541 121.111 120.570 -0.000 0.000 2.163 321 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 321 I C 2.358 178.475 176.117 -0.000 0.000 1.085 321 I CA 1.639 62.938 61.300 -0.000 0.000 1.347 321 I CB -0.329 37.671 38.000 -0.000 0.000 1.044 321 I HN 0.287 nan 8.210 nan 0.000 0.408 322 Q N 1.158 120.958 119.800 -0.000 0.000 2.050 322 Q HA -0.268 4.071 4.340 -0.002 0.000 0.202 322 Q C 2.021 178.021 176.000 -0.000 0.000 0.980 322 Q CA 2.036 57.839 55.803 -0.000 0.000 0.840 322 Q CB -0.266 28.471 28.738 -0.000 0.000 0.898 322 Q HN 0.481 nan 8.270 nan 0.000 0.424 323 E N -0.843 119.357 120.200 -0.000 0.000 2.070 323 E HA -0.225 4.124 4.350 -0.002 0.000 0.197 323 E C 1.615 178.215 176.600 -0.000 0.000 1.004 323 E CA 1.375 57.775 56.400 -0.000 0.000 0.805 323 E CB -0.145 29.555 29.700 -0.000 0.000 0.744 323 E HN 0.333 nan 8.360 nan 0.000 0.451 324 L N 1.383 122.606 121.223 -0.000 0.000 2.093 324 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 324 L C 2.155 179.025 176.870 -0.000 0.000 1.085 324 L CA 1.666 56.506 54.840 -0.000 0.000 0.755 324 L CB -0.940 41.119 42.059 -0.000 0.000 0.904 324 L HN 0.209 nan 8.230 nan 0.000 0.435 325 E N -0.601 119.598 120.200 -0.000 0.000 2.077 325 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 325 E C 1.707 178.307 176.600 -0.000 0.000 0.989 325 E CA 1.329 57.728 56.400 -0.000 0.000 0.800 325 E CB 0.046 29.746 29.700 -0.000 0.000 0.746 325 E HN 0.467 nan 8.360 nan 0.000 0.452 326 D N 0.508 120.908 120.400 -0.000 0.000 2.097 326 D HA -0.130 4.509 4.640 -0.002 0.000 0.195 326 D C 2.052 178.352 176.300 -0.000 0.000 0.989 326 D CA 0.838 54.838 54.000 -0.000 0.000 0.827 326 D CB -0.234 40.566 40.800 -0.000 0.000 0.966 326 D HN 0.137 nan 8.370 nan 0.000 0.456 327 L N 0.118 121.340 121.223 -0.000 0.000 2.083 327 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 327 L C 2.381 179.250 176.870 -0.000 0.000 1.083 327 L CA 0.421 55.260 54.840 -0.000 0.000 0.752 327 L CB -0.319 41.740 42.059 -0.000 0.000 0.899 327 L HN 0.072 nan 8.230 nan 0.000 0.433 328 L N 0.134 121.357 121.223 -0.000 0.000 2.017 328 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 328 L C 2.667 179.537 176.870 -0.000 0.000 1.073 328 L CA 2.029 56.869 54.840 -0.000 0.000 0.745 328 L CB -0.731 41.328 42.059 -0.000 0.000 0.894 328 L HN 0.140 nan 8.230 nan 0.000 0.432 329 A N -0.604 122.216 122.820 -0.000 0.000 1.883 329 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 329 A C 2.476 180.060 177.584 -0.000 0.000 1.186 329 A CA 2.141 54.178 52.037 -0.000 0.000 0.624 329 A CB -0.721 18.279 19.000 -0.000 0.000 0.822 329 A HN 0.492 nan 8.150 nan 0.000 0.444 330 K N -0.752 119.648 120.400 -0.000 0.000 2.063 330 K HA -0.235 4.084 4.320 -0.002 0.000 0.208 330 K C 2.067 178.667 176.600 -0.000 0.000 1.048 330 K CA 1.864 58.151 56.287 -0.000 0.000 0.928 330 K CB -0.134 32.366 32.500 -0.000 0.000 0.713 330 K HN 0.425 nan 8.250 nan 0.000 0.442 331 E N 0.977 121.177 120.200 -0.000 0.000 2.110 331 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 331 E C 1.646 178.246 176.600 -0.000 0.000 0.988 331 E CA 1.569 57.969 56.400 -0.000 0.000 0.804 331 E CB 0.130 29.830 29.700 -0.000 0.000 0.745 331 E HN 0.205 nan 8.360 nan 0.000 0.458 332 K N 0.101 120.501 120.400 -0.000 0.000 2.147 332 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 332 K C 1.583 178.183 176.600 -0.000 0.000 1.049 332 K CA 1.300 57.587 56.287 -0.000 0.000 0.936 332 K CB 0.010 32.510 32.500 -0.000 0.000 0.722 332 K HN 0.157 nan 8.250 nan 0.000 0.446 333 D N 0.581 120.981 120.400 -0.000 0.000 2.117 333 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 333 D C 1.557 177.857 176.300 -0.000 0.000 0.982 333 D CA 0.894 54.894 54.000 -0.000 0.000 0.828 333 D CB -0.241 40.559 40.800 -0.000 0.000 0.967 333 D HN 0.120 nan 8.370 nan 0.000 0.464 334 N N 0.568 119.268 118.700 -0.000 0.000 2.104 334 N HA -0.102 4.637 4.740 -0.002 0.000 0.190 334 N C 1.895 177.405 175.510 -0.000 0.000 1.024 334 N CA 0.746 53.796 53.050 -0.000 0.000 0.853 334 N CB -0.423 38.064 38.487 -0.000 0.000 1.008 334 N HN 0.009 nan 8.380 nan 0.000 0.424 335 S N 0.841 116.541 115.700 -0.000 0.000 2.351 335 S HA -0.146 4.323 4.470 -0.002 0.000 0.220 335 S C 1.901 176.501 174.600 -0.000 0.000 1.035 335 S CA 0.855 59.054 58.200 -0.000 0.000 1.031 335 S CB -0.186 63.014 63.200 -0.000 0.000 0.928 335 S HN 0.359 nan 8.310 nan 0.000 0.433 336 R N 1.213 121.713 120.500 -0.000 0.000 2.113 336 R HA -0.139 4.200 4.340 -0.002 0.000 0.244 336 R C 2.363 178.663 176.300 -0.000 0.000 1.142 336 R CA 1.613 57.713 56.100 -0.000 0.000 0.953 336 R CB -0.221 30.079 30.300 -0.000 0.000 0.860 336 R HN 0.341 nan 8.270 nan 0.000 0.438 337 R N -0.458 120.042 120.500 -0.000 0.000 2.115 337 R HA -0.049 4.289 4.340 -0.002 0.000 0.230 337 R C 2.391 178.691 176.300 -0.000 0.000 1.111 337 R CA 1.756 57.856 56.100 -0.000 0.000 0.976 337 R CB -0.145 30.155 30.300 0.000 0.000 0.870 337 R HN 0.320 nan 8.270 nan 0.000 0.445 338 M N -0.172 119.428 119.600 -0.000 0.000 2.236 338 M HA -0.085 4.394 4.480 -0.002 0.000 0.266 338 M C 2.036 178.336 176.300 -0.000 0.000 1.070 338 M CA 0.921 56.221 55.300 -0.000 0.000 1.137 338 M CB -0.167 32.433 32.600 -0.000 0.000 1.378 338 M HN 0.097 nan 8.290 nan 0.000 0.426 339 L N 0.425 121.648 121.223 -0.000 0.000 1.976 339 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 339 L C 2.336 179.206 176.870 -0.000 0.000 1.071 339 L CA 2.121 56.961 54.840 -0.000 0.000 0.746 339 L CB -1.082 40.977 42.059 -0.000 0.000 0.890 339 L HN 0.210 nan 8.230 nan 0.000 0.432 340 T N -0.148 114.405 114.554 -0.000 0.000 2.620 340 T HA -0.248 4.101 4.350 -0.002 0.000 0.267 340 T C 1.489 176.189 174.700 -0.000 0.000 1.044 340 T CA 1.900 64.000 62.100 -0.000 0.000 1.161 340 T CB -0.496 68.373 68.868 0.000 0.000 0.862 340 T HN 0.433 nan 8.240 nan 0.000 0.438 341 D N 0.516 120.916 120.400 -0.000 0.000 2.178 341 D HA -0.034 4.605 4.640 -0.002 0.000 0.201 341 D C 2.250 178.549 176.300 -0.000 0.000 0.980 341 D CA 0.866 54.866 54.000 0.000 0.000 0.842 341 D CB -0.124 40.676 40.800 0.000 0.000 0.948 341 D HN 0.272 nan 8.370 nan 0.000 0.472 342 K N 0.532 120.932 120.400 -0.000 0.000 2.243 342 K HA -0.007 4.312 4.320 -0.002 0.000 0.201 342 K C 1.957 178.556 176.600 -0.001 0.000 1.051 342 K CA 0.302 56.589 56.287 -0.000 0.000 0.970 342 K CB 0.088 32.588 32.500 -0.001 0.000 0.755 342 K HN 0.212 nan 8.250 nan 0.000 0.465 343 E N 0.590 120.790 120.200 -0.000 0.000 2.110 343 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 343 E C 2.096 178.696 176.600 -0.000 0.000 0.988 343 E CA 0.859 57.259 56.400 -0.000 0.000 0.804 343 E CB 0.077 29.777 29.700 -0.000 0.000 0.745 343 E HN 0.144 nan 8.360 nan 0.000 0.458 344 R N 1.002 121.503 120.500 0.000 0.000 2.075 344 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 344 R C 1.823 178.123 176.300 0.000 0.000 1.126 344 R CA 1.417 57.517 56.100 0.000 0.000 0.963 344 R CB 0.012 30.312 30.300 0.000 0.000 0.858 344 R HN 0.158 nan 8.270 nan 0.000 0.435 345 E N 0.277 120.477 120.200 0.000 0.000 2.077 345 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 345 E C 1.961 178.561 176.600 -0.000 0.000 0.989 345 E CA 1.682 58.082 56.400 0.000 0.000 0.800 345 E CB -0.107 29.593 29.700 -0.000 0.000 0.746 345 E HN 0.243 nan 8.360 nan 0.000 0.452 346 M N 0.765 120.365 119.600 -0.000 0.000 2.082 346 M HA -0.210 4.269 4.480 -0.002 0.000 0.258 346 M C 2.118 178.418 176.300 -0.001 0.000 1.069 346 M CA 2.088 57.387 55.300 -0.001 0.000 1.102 346 M CB -0.157 32.442 32.600 -0.001 0.000 1.336 346 M HN 0.087 nan 8.290 nan 0.000 0.404 347 A N -0.542 122.278 122.820 -0.000 0.000 1.933 347 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 347 A C 1.980 179.564 177.584 0.001 0.000 1.175 347 A CA 1.965 54.002 52.037 0.000 0.000 0.628 347 A CB -0.922 18.078 19.000 0.001 0.000 0.814 347 A HN 0.700 nan 8.150 nan 0.000 0.444 348 E N -0.614 119.586 120.200 0.001 0.000 2.058 348 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 348 E C 1.911 178.512 176.600 0.002 0.000 0.997 348 E CA 1.310 57.711 56.400 0.002 0.000 0.801 348 E CB -0.221 29.480 29.700 0.001 0.000 0.746 348 E HN 0.697 nan 8.360 nan 0.000 0.450 349 I N 0.472 121.043 120.570 0.001 0.000 2.406 349 I HA -0.192 3.977 4.170 -0.002 0.000 0.249 349 I C 2.289 178.406 176.117 -0.000 0.000 1.122 349 I CA 0.762 62.062 61.300 0.000 0.000 1.431 349 I CB 0.084 38.083 38.000 -0.001 0.000 1.087 349 I HN 0.014 nan 8.210 nan 0.000 0.424 350 R N 0.276 120.776 120.500 -0.001 0.000 2.189 350 R HA -0.155 4.184 4.340 -0.002 0.000 0.218 350 R C 1.803 178.104 176.300 0.001 0.000 1.074 350 R CA 1.138 57.238 56.100 -0.001 0.000 0.991 350 R CB -0.216 30.083 30.300 -0.002 0.000 0.883 350 R HN 0.491 nan 8.270 nan 0.000 0.457 351 D N 0.557 120.958 120.400 0.002 0.000 2.162 351 D HA -0.132 4.507 4.640 -0.002 0.000 0.205 351 D C 1.505 177.808 176.300 0.005 0.000 0.964 351 D CA 0.979 54.981 54.000 0.004 0.000 0.847 351 D CB 0.246 41.048 40.800 0.004 0.000 0.988 351 D HN 0.162 nan 8.370 nan 0.000 0.480 352 Q N -0.057 119.746 119.800 0.005 0.000 2.152 352 Q HA -0.176 4.163 4.340 -0.002 0.000 0.206 352 Q C 2.295 178.299 176.000 0.007 0.000 0.985 352 Q CA 1.526 57.333 55.803 0.006 0.000 0.863 352 Q CB -0.089 28.651 28.738 0.005 0.000 0.904 352 Q HN 0.363 nan 8.270 nan 0.000 0.422 353 M N -0.251 119.351 119.600 0.003 0.000 2.254 353 M HA -0.195 4.284 4.480 -0.002 0.000 0.265 353 M C 2.006 178.308 176.300 0.004 0.000 1.066 353 M CA 1.317 56.617 55.300 0.001 0.000 1.123 353 M CB 0.178 32.775 32.600 -0.005 0.000 1.388 353 M HN 0.044 nan 8.290 nan 0.000 0.425 354 Q N 0.716 120.520 119.800 0.005 0.000 2.046 354 Q HA -0.191 4.148 4.340 -0.002 0.000 0.200 354 Q C 1.826 177.837 176.000 0.017 0.000 0.975 354 Q CA 2.082 57.890 55.803 0.009 0.000 0.836 354 Q CB -0.347 28.396 28.738 0.008 0.000 0.896 354 Q HN 0.610 nan 8.270 nan 0.000 0.428 355 Q N -0.277 119.532 119.800 0.016 0.000 2.077 355 Q HA -0.285 4.054 4.340 -0.002 0.000 0.206 355 Q C 2.187 178.206 176.000 0.031 0.000 0.989 355 Q CA 1.949 57.764 55.803 0.021 0.000 0.853 355 Q CB -0.187 28.561 28.738 0.017 0.000 0.907 355 Q HN 0.532 nan 8.270 nan 0.000 0.418 356 Q N 0.152 119.969 119.800 0.029 0.000 2.084 356 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 356 Q C 2.083 178.121 176.000 0.063 0.000 0.978 356 Q CA 1.018 56.846 55.803 0.041 0.000 0.844 356 Q CB -0.055 28.698 28.738 0.025 0.000 0.898 356 Q HN 0.263 nan 8.270 nan 0.000 0.426 357 L N 0.813 122.061 121.223 0.042 0.000 2.131 357 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 357 L C 1.354 178.283 176.870 0.098 0.000 1.092 357 L CA 1.731 56.602 54.840 0.052 0.000 0.759 357 L CB -0.301 41.766 42.059 0.014 0.000 0.903 357 L HN 0.188 nan 8.230 nan 0.000 0.435 358 N N -0.618 118.124 118.700 0.070 0.000 2.300 358 N HA -0.130 4.609 4.740 -0.002 0.000 0.179 358 N C 1.365 176.917 175.510 0.070 0.000 1.016 358 N CA 1.093 54.182 53.050 0.065 0.000 0.876 358 N CB -0.109 38.401 38.487 0.039 0.000 0.979 358 N HN 0.336 nan 8.380 nan 0.000 0.432 359 D N -0.585 119.860 120.400 0.074 0.000 2.144 359 D HA -0.174 4.465 4.640 -0.002 0.000 0.199 359 D C 1.559 177.902 176.300 0.072 0.000 0.984 359 D CA 0.806 54.843 54.000 0.060 0.000 0.834 359 D CB -0.264 40.570 40.800 0.057 0.000 0.955 359 D HN 0.373 nan 8.370 nan 0.000 0.465 360 Y N 1.742 122.043 120.300 0.002 0.000 2.220 360 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 360 Y C 2.099 178.000 175.900 0.003 0.000 1.129 360 Y CA 1.485 59.587 58.100 0.002 0.000 1.161 360 Y CB 0.109 38.571 38.460 0.002 0.000 0.997 360 Y HN -0.077 nan 8.280 nan 0.000 0.522 361 E N -0.165 120.144 120.200 0.182 0.000 2.110 361 E HA -0.270 4.079 4.350 -0.002 0.000 0.193 361 E C 2.079 178.669 176.600 -0.016 0.000 0.988 361 E CA 1.554 58.009 56.400 0.092 0.000 0.804 361 E CB -0.140 29.618 29.700 0.096 0.000 0.745 361 E HN 0.650 nan 8.360 nan 0.000 0.458 362 Q N 0.235 120.024 119.800 -0.018 0.000 2.083 362 Q HA -0.114 4.225 4.340 -0.002 0.000 0.198 362 Q C 2.248 178.205 176.000 -0.072 0.000 0.969 362 Q CA 0.695 56.479 55.803 -0.032 0.000 0.838 362 Q CB -0.052 28.678 28.738 -0.012 0.000 0.900 362 Q HN 0.165 nan 8.270 nan 0.000 0.436 363 L N 0.576 121.729 121.223 -0.116 0.000 2.046 363 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 363 L C 1.992 178.737 176.870 -0.208 0.000 1.077 363 L CA 1.391 56.135 54.840 -0.160 0.000 0.747 363 L CB -0.588 41.354 42.059 -0.195 0.000 0.896 363 L HN 0.230 nan 8.230 nan 0.000 0.432 364 L N -0.324 120.719 121.223 -0.300 0.000 2.042 364 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 364 L C 2.052 178.854 176.870 -0.113 0.000 1.076 364 L CA 1.931 56.627 54.840 -0.240 0.000 0.749 364 L CB -0.997 40.923 42.059 -0.231 0.000 0.893 364 L HN 0.339 nan 8.230 nan 0.000 0.432 365 D N -1.035 119.316 120.400 -0.081 0.000 2.117 365 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 365 D C 2.341 178.616 176.300 -0.041 0.000 0.987 365 D CA 1.532 55.505 54.000 -0.045 0.000 0.829 365 D CB -0.234 40.549 40.800 -0.028 0.000 0.961 365 D HN 0.273 nan 8.370 nan 0.000 0.460 366 V N 1.405 121.288 119.914 -0.050 0.000 2.295 366 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 366 V C 2.506 178.578 176.094 -0.037 0.000 1.049 366 V CA 1.325 63.602 62.300 -0.038 0.000 1.024 366 V CB -0.418 31.381 31.823 -0.040 0.000 0.648 366 V HN 0.130 nan 8.190 nan 0.000 0.447 367 K N 0.238 120.604 120.400 -0.056 0.000 2.044 367 K HA -0.179 4.140 4.320 -0.002 0.000 0.210 367 K C 2.062 178.644 176.600 -0.030 0.000 1.049 367 K CA 1.841 58.099 56.287 -0.048 0.000 0.927 367 K CB -0.576 31.880 32.500 -0.075 0.000 0.713 367 K HN 0.438 nan 8.250 nan 0.000 0.443 368 L N 0.152 121.355 121.223 -0.032 0.000 2.141 368 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 368 L C 2.583 179.447 176.870 -0.010 0.000 1.094 368 L CA 1.086 55.915 54.840 -0.018 0.000 0.763 368 L CB -0.411 41.638 42.059 -0.017 0.000 0.908 368 L HN 0.160 nan 8.230 nan 0.000 0.437 369 A N 0.279 123.093 122.820 -0.011 0.000 1.872 369 A HA -0.111 4.208 4.320 -0.002 0.000 0.214 369 A C 2.204 179.791 177.584 0.006 0.000 1.187 369 A CA 1.107 53.142 52.037 -0.005 0.000 0.614 369 A CB -0.647 18.349 19.000 -0.006 0.000 0.826 369 A HN 0.334 nan 8.150 nan 0.000 0.442 370 L N -0.087 121.140 121.223 0.008 0.000 2.127 370 L HA -0.230 4.109 4.340 -0.002 0.000 0.211 370 L C 1.913 178.800 176.870 0.029 0.000 1.089 370 L CA 1.393 56.248 54.840 0.024 0.000 0.757 370 L CB -0.740 41.329 42.059 0.017 0.000 0.899 370 L HN 0.310 nan 8.230 nan 0.000 0.434 371 D N -0.275 120.134 120.400 0.014 0.000 2.144 371 D HA -0.212 4.427 4.640 -0.002 0.000 0.199 371 D C 2.215 178.527 176.300 0.020 0.000 0.984 371 D CA 1.455 55.465 54.000 0.017 0.000 0.834 371 D CB -0.012 40.793 40.800 0.007 0.000 0.955 371 D HN 0.313 nan 8.370 nan 0.000 0.465 372 M N 0.368 119.975 119.600 0.011 0.000 2.288 372 M HA -0.058 4.421 4.480 -0.002 0.000 0.266 372 M C 1.910 178.208 176.300 -0.003 0.000 1.072 372 M CA 0.966 56.267 55.300 0.001 0.000 1.132 372 M CB 0.243 32.838 32.600 -0.009 0.000 1.386 372 M HN -0.112 nan 8.290 nan 0.000 0.432 373 E N 0.114 120.325 120.200 0.019 0.000 2.051 373 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 373 E C 1.856 178.531 176.600 0.125 0.000 0.991 373 E CA 1.231 57.654 56.400 0.037 0.000 0.799 373 E CB -0.025 29.741 29.700 0.110 0.000 0.748 373 E HN 0.366 nan 8.360 nan 0.000 0.449 374 I N 1.120 121.781 120.570 0.152 0.000 2.113 374 I HA -0.332 3.837 4.170 -0.002 0.000 0.242 374 I C 2.382 178.565 176.117 0.110 0.000 1.064 374 I CA 1.399 62.793 61.300 0.156 0.000 1.320 374 I CB -1.328 36.721 38.000 0.081 0.000 1.028 374 I HN 0.057 nan 8.210 nan 0.000 0.406 375 S N 0.786 116.515 115.700 0.048 0.000 2.359 375 S HA -0.187 4.282 4.470 -0.002 0.000 0.224 375 S C 2.222 176.817 174.600 -0.008 0.000 1.035 375 S CA 1.507 59.718 58.200 0.019 0.000 1.018 375 S CB -0.437 62.764 63.200 0.001 0.000 0.876 375 S HN 0.592 nan 8.310 nan 0.000 0.448 376 A N 0.606 123.389 122.820 -0.062 0.000 1.883 376 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 376 A C 1.931 179.410 177.584 -0.174 0.000 1.186 376 A CA 1.672 53.618 52.037 -0.152 0.000 0.624 376 A CB -1.046 17.803 19.000 -0.252 0.000 0.822 376 A HN 0.537 nan 8.150 nan 0.000 0.444 377 Y N -0.504 119.793 120.300 -0.004 0.000 2.181 377 Y HA -0.173 4.376 4.550 -0.002 0.000 0.288 377 Y C 2.625 178.524 175.900 -0.003 0.000 1.146 377 Y CA 1.680 59.778 58.100 -0.003 0.000 1.164 377 Y CB -0.473 37.985 38.460 -0.004 0.000 0.982 377 Y HN 0.218 nan 8.280 nan 0.000 0.515 378 R N 0.300 120.880 120.500 0.135 0.000 2.096 378 R HA -0.255 4.084 4.340 -0.002 0.000 0.240 378 R C 2.285 178.612 176.300 0.045 0.000 1.139 378 R CA 2.025 58.169 56.100 0.074 0.000 0.952 378 R CB -0.265 30.064 30.300 0.049 0.000 0.854 378 R HN 0.241 nan 8.270 nan 0.000 0.436 379 K N 0.606 121.019 120.400 0.022 0.000 2.147 379 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 379 K C 1.874 178.478 176.600 0.008 0.000 1.049 379 K CA 1.137 57.426 56.287 0.003 0.000 0.936 379 K CB -0.006 32.482 32.500 -0.019 0.000 0.722 379 K HN 0.149 nan 8.250 nan 0.000 0.446 380 L N 0.266 121.500 121.223 0.019 0.000 2.179 380 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 380 L C 2.244 179.140 176.870 0.044 0.000 1.096 380 L CA 0.299 55.157 54.840 0.030 0.000 0.779 380 L CB -0.238 41.852 42.059 0.052 0.000 0.922 380 L HN 0.258 nan 8.230 nan 0.000 0.443 381 L N -0.327 120.931 121.223 0.057 0.000 2.130 381 L HA -0.031 4.308 4.340 -0.002 0.000 0.200 381 L C 1.899 178.787 176.870 0.030 0.000 1.075 381 L CA 1.566 56.434 54.840 0.047 0.000 0.768 381 L CB -0.130 41.962 42.059 0.054 0.000 0.933 381 L HN 0.101 nan 8.230 nan 0.000 0.451 382 E N 0.091 120.307 120.200 0.027 0.000 2.445 382 E HA 0.211 4.560 4.350 -0.002 0.000 0.189 382 E C 0.550 177.158 176.600 0.013 0.000 1.069 382 E CA 0.214 56.626 56.400 0.019 0.000 0.871 382 E CB 0.113 29.824 29.700 0.018 0.000 0.991 382 E HN 0.587 nan 8.360 nan 0.000 0.481 383 G N 0.000 108.808 108.800 0.013 0.000 0.000 383 G HA2 0.000 3.959 3.960 -0.002 0.000 0.000 383 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 383 G CA 0.000 45.105 45.100 0.008 0.000 0.000 383 G HN 0.000 nan 8.290 nan 0.000 0.000