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 1gk4_1_C DATA FIRST_RESID 337 DATA SEQUENCE NESLERQMRE MEENFAVEAA NYQDTIGRLQ DEIQNMKEEM ARHLREYQDL DATA SEQUENCE LNVKMALDIE IATYRKLLEG 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 337 N HA 0.000 nan 4.740 nan 0.000 0.000 337 N C 0.000 175.506 175.510 -0.007 0.000 0.000 337 N CA 0.000 53.046 53.050 -0.007 0.000 0.000 337 N CB 0.000 38.483 38.487 -0.007 0.000 0.000 338 E N -0.245 119.950 120.200 -0.008 0.000 2.254 338 E HA 0.478 4.818 4.350 -0.016 0.000 0.258 338 E C -0.385 176.211 176.600 -0.006 0.000 1.033 338 E CA -0.714 55.681 56.400 -0.008 0.000 0.893 338 E CB 0.946 30.639 29.700 -0.011 0.000 1.204 338 E HN 0.569 nan 8.360 nan 0.000 0.425 339 S N 0.171 115.868 115.700 -0.005 0.000 2.568 339 S HA 0.038 4.499 4.470 -0.016 0.000 0.282 339 S C 1.208 175.806 174.600 -0.004 0.000 1.338 339 S CA -0.429 57.769 58.200 -0.003 0.000 1.045 339 S CB 0.437 63.635 63.200 -0.002 0.000 0.873 339 S HN 0.539 nan 8.310 nan 0.000 0.516 340 L N 1.067 122.289 121.223 -0.001 0.000 2.131 340 L HA -0.138 4.193 4.340 -0.016 0.000 0.210 340 L C 2.588 179.459 176.870 0.001 0.000 1.092 340 L CA 1.530 56.370 54.840 0.000 0.000 0.759 340 L CB -0.565 41.497 42.059 0.004 0.000 0.903 340 L HN 0.752 nan 8.230 nan 0.000 0.435 341 E N -0.442 119.759 120.200 0.001 0.000 2.031 341 E HA -0.187 4.154 4.350 -0.016 0.000 0.193 341 E C 2.280 178.879 176.600 -0.002 0.000 0.994 341 E CA 0.933 57.335 56.400 0.003 0.000 0.800 341 E CB -0.083 29.619 29.700 0.003 0.000 0.752 341 E HN 0.168 nan 8.360 nan 0.000 0.447 342 R N 0.751 121.247 120.500 -0.005 0.000 2.105 342 R HA -0.146 4.184 4.340 -0.016 0.000 0.239 342 R C 2.244 178.533 176.300 -0.017 0.000 1.135 342 R CA 1.425 57.519 56.100 -0.010 0.000 0.967 342 R CB -0.542 29.751 30.300 -0.011 0.000 0.861 342 R HN 0.441 nan 8.270 nan 0.000 0.442 343 Q N -0.364 119.426 119.800 -0.017 0.000 2.084 343 Q HA -0.054 4.276 4.340 -0.016 0.000 0.202 343 Q C 2.224 178.206 176.000 -0.031 0.000 0.978 343 Q CA 1.361 57.148 55.803 -0.026 0.000 0.844 343 Q CB -0.120 28.607 28.738 -0.019 0.000 0.898 343 Q HN 0.325 nan 8.270 nan 0.000 0.426 344 M N -0.004 119.588 119.600 -0.013 0.000 2.117 344 M HA -0.170 4.300 4.480 -0.016 0.000 0.262 344 M C 2.352 178.645 176.300 -0.011 0.000 1.065 344 M CA 1.309 56.607 55.300 -0.002 0.000 1.114 344 M CB -0.250 32.360 32.600 0.017 0.000 1.361 344 M HN 0.107 nan 8.290 nan 0.000 0.408 345 R N 0.570 121.063 120.500 -0.011 0.000 2.105 345 R HA -0.219 4.111 4.340 -0.016 0.000 0.239 345 R C 1.926 178.205 176.300 -0.035 0.000 1.135 345 R CA 1.956 58.048 56.100 -0.012 0.000 0.967 345 R CB -0.203 30.091 30.300 -0.009 0.000 0.861 345 R HN 0.445 nan 8.270 nan 0.000 0.442 346 E N -0.104 120.064 120.200 -0.055 0.000 2.152 346 E HA -0.156 4.184 4.350 -0.016 0.000 0.192 346 E C 2.044 178.551 176.600 -0.155 0.000 0.983 346 E CA 0.991 57.341 56.400 -0.084 0.000 0.818 346 E CB 0.045 29.699 29.700 -0.076 0.000 0.758 346 E HN 0.374 nan 8.360 nan 0.000 0.467 347 M N 0.656 120.146 119.600 -0.184 0.000 2.086 347 M HA -0.161 4.309 4.480 -0.016 0.000 0.261 347 M C 2.438 178.479 176.300 -0.432 0.000 1.067 347 M CA 1.333 56.397 55.300 -0.393 0.000 1.116 347 M CB -0.272 32.166 32.600 -0.270 0.000 1.348 347 M HN 0.096 nan 8.290 nan 0.000 0.407 348 E N 1.266 121.406 120.200 -0.100 0.000 2.058 348 E HA -0.237 4.103 4.350 -0.016 0.000 0.194 348 E C 1.570 178.187 176.600 0.029 0.000 0.997 348 E CA 1.715 58.156 56.400 0.069 0.000 0.801 348 E CB -0.142 29.603 29.700 0.076 0.000 0.746 348 E HN 0.584 nan 8.360 nan 0.000 0.450 349 E N 0.171 120.351 120.200 -0.034 0.000 2.118 349 E HA -0.171 4.169 4.350 -0.016 0.000 0.195 349 E C 2.043 178.619 176.600 -0.041 0.000 0.992 349 E CA 1.260 57.645 56.400 -0.025 0.000 0.804 349 E CB -0.263 29.416 29.700 -0.036 0.000 0.741 349 E HN 0.439 nan 8.360 nan 0.000 0.458 350 N N -0.160 118.462 118.700 -0.130 0.000 2.216 350 N HA -0.096 4.634 4.740 -0.016 0.000 0.183 350 N C 1.525 177.015 175.510 -0.033 0.000 1.017 350 N CA 0.571 53.538 53.050 -0.139 0.000 0.861 350 N CB -0.062 38.269 38.487 -0.259 0.000 0.986 350 N HN 0.023 nan 8.380 nan 0.000 0.428 351 F N 1.529 121.483 119.950 0.008 0.000 2.186 351 F HA 0.032 4.549 4.527 -0.016 0.000 0.299 351 F C 2.454 178.266 175.800 0.021 0.000 1.090 351 F CA 0.297 58.310 58.000 0.021 0.000 1.307 351 F CB -0.989 38.028 39.000 0.029 0.000 1.019 351 F HN 0.012 nan 8.300 nan 0.000 0.489 352 A N 0.414 123.354 122.820 0.200 0.000 1.908 352 A HA -0.166 4.144 4.320 -0.016 0.000 0.218 352 A C 2.405 180.034 177.584 0.074 0.000 1.181 352 A CA 2.407 54.514 52.037 0.117 0.000 0.627 352 A CB -1.410 17.636 19.000 0.075 0.000 0.818 352 A HN 0.276 nan 8.150 nan 0.000 0.445 353 V N -2.107 117.834 119.914 0.045 0.000 2.427 353 V HA -0.229 3.882 4.120 -0.016 0.000 0.248 353 V C 1.920 178.002 176.094 -0.019 0.000 1.051 353 V CA 2.309 64.613 62.300 0.006 0.000 1.048 353 V CB -1.068 30.747 31.823 -0.014 0.000 0.666 353 V HN 0.600 nan 8.190 nan 0.000 0.456 354 E N 1.226 121.427 120.200 0.001 0.000 2.051 354 E HA -0.139 4.201 4.350 -0.016 0.000 0.192 354 E C 2.449 178.994 176.600 -0.090 0.000 0.991 354 E CA 1.455 57.795 56.400 -0.101 0.000 0.799 354 E CB -0.426 29.289 29.700 0.025 0.000 0.748 354 E HN 0.721 nan 8.360 nan 0.000 0.449 355 A N 1.614 124.497 122.820 0.104 0.000 1.883 355 A HA -0.166 4.145 4.320 -0.016 0.000 0.217 355 A C 2.421 180.076 177.584 0.118 0.000 1.186 355 A CA 1.865 54.012 52.037 0.184 0.000 0.624 355 A CB -0.736 18.349 19.000 0.142 0.000 0.822 355 A HN 0.304 nan 8.150 nan 0.000 0.444 356 A N 0.272 123.125 122.820 0.056 0.000 1.883 356 A HA -0.259 4.051 4.320 -0.016 0.000 0.217 356 A C 1.915 179.511 177.584 0.020 0.000 1.186 356 A CA 1.878 53.937 52.037 0.036 0.000 0.624 356 A CB -0.974 18.037 19.000 0.018 0.000 0.822 356 A HN 0.745 nan 8.150 nan 0.000 0.444 357 N N -1.778 116.900 118.700 -0.036 0.000 2.120 357 N HA -0.170 4.560 4.740 -0.016 0.000 0.188 357 N C 1.657 177.154 175.510 -0.022 0.000 1.024 357 N CA 1.500 54.508 53.050 -0.071 0.000 0.852 357 N CB -0.314 38.074 38.487 -0.165 0.000 1.003 357 N HN 0.536 nan 8.380 nan 0.000 0.424 358 Y N 1.868 122.177 120.300 0.015 0.000 2.097 358 Y HA -0.182 4.359 4.550 -0.016 0.000 0.282 358 Y C 2.471 178.375 175.900 0.007 0.000 1.152 358 Y CA 1.137 59.243 58.100 0.010 0.000 1.136 358 Y CB -0.676 37.789 38.460 0.008 0.000 0.975 358 Y HN 0.122 nan 8.280 nan 0.000 0.498 359 Q N -0.472 119.437 119.800 0.183 0.000 2.181 359 Q HA -0.221 4.110 4.340 -0.016 0.000 0.205 359 Q C 2.008 178.050 176.000 0.069 0.000 0.980 359 Q CA 1.536 57.398 55.803 0.100 0.000 0.862 359 Q CB -0.286 28.496 28.738 0.073 0.000 0.905 359 Q HN 0.575 nan 8.270 nan 0.000 0.429 360 D N 0.094 120.530 120.400 0.060 0.000 2.097 360 D HA -0.132 4.499 4.640 -0.016 0.000 0.197 360 D C 1.514 177.839 176.300 0.042 0.000 0.984 360 D CA 1.442 55.464 54.000 0.038 0.000 0.826 360 D CB 0.205 41.018 40.800 0.021 0.000 0.973 360 D HN 0.093 nan 8.370 nan 0.000 0.460 361 T N 1.220 115.809 114.554 0.058 0.000 2.684 361 T HA -0.121 4.220 4.350 -0.016 0.000 0.267 361 T C 2.189 176.921 174.700 0.054 0.000 1.036 361 T CA 1.093 63.229 62.100 0.060 0.000 1.148 361 T CB -0.225 68.699 68.868 0.093 0.000 0.863 361 T HN 0.212 nan 8.240 nan 0.000 0.436 362 I N 0.955 121.563 120.570 0.063 0.000 2.163 362 I HA -0.147 4.013 4.170 -0.016 0.000 0.243 362 I C 2.871 179.006 176.117 0.029 0.000 1.085 362 I CA 1.383 62.708 61.300 0.041 0.000 1.347 362 I CB -0.714 37.309 38.000 0.038 0.000 1.044 362 I HN 0.329 nan 8.210 nan 0.000 0.408 363 G N 1.518 110.336 108.800 0.030 0.000 2.418 363 G HA2 -0.256 3.694 3.960 -0.016 0.000 0.217 363 G HA3 -0.256 3.694 3.960 -0.016 0.000 0.217 363 G C 1.699 176.610 174.900 0.018 0.000 1.158 363 G CA 0.894 46.007 45.100 0.021 0.000 0.771 363 G HN 0.464 nan 8.290 nan 0.000 0.545 364 R N 0.002 120.514 120.500 0.020 0.000 2.115 364 R HA 0.236 4.566 4.340 -0.016 0.000 0.226 364 R C 2.306 178.615 176.300 0.014 0.000 1.100 364 R CA 0.745 56.854 56.100 0.016 0.000 0.980 364 R CB -0.621 29.688 30.300 0.016 0.000 0.875 364 R HN 0.329 nan 8.270 nan 0.000 0.445 365 L N 0.939 122.173 121.223 0.017 0.000 2.141 365 L HA -0.100 4.230 4.340 -0.016 0.000 0.209 365 L C 2.515 179.391 176.870 0.010 0.000 1.094 365 L CA 1.405 56.254 54.840 0.014 0.000 0.763 365 L CB -0.398 41.671 42.059 0.016 0.000 0.908 365 L HN 0.334 nan 8.230 nan 0.000 0.437 366 Q N -0.295 119.512 119.800 0.011 0.000 2.119 366 Q HA -0.185 4.146 4.340 -0.016 0.000 0.201 366 Q C 1.692 177.697 176.000 0.008 0.000 0.972 366 Q CA 1.308 57.117 55.803 0.008 0.000 0.847 366 Q CB 0.023 28.766 28.738 0.009 0.000 0.903 366 Q HN 0.440 nan 8.270 nan 0.000 0.433 367 D N 0.445 120.850 120.400 0.009 0.000 2.178 367 D HA -0.160 4.471 4.640 -0.016 0.000 0.202 367 D C 1.570 177.875 176.300 0.007 0.000 0.974 367 D CA 0.901 54.906 54.000 0.008 0.000 0.841 367 D CB 0.011 40.816 40.800 0.009 0.000 0.953 367 D HN 0.334 nan 8.370 nan 0.000 0.478 368 E N 0.397 120.601 120.200 0.007 0.000 2.072 368 E HA -0.101 4.239 4.350 -0.016 0.000 0.191 368 E C 2.252 178.855 176.600 0.005 0.000 0.985 368 E CA 0.471 56.875 56.400 0.006 0.000 0.801 368 E CB 0.003 29.707 29.700 0.006 0.000 0.750 368 E HN 0.192 nan 8.360 nan 0.000 0.452 369 I N 0.797 121.370 120.570 0.005 0.000 2.226 369 I HA -0.265 3.895 4.170 -0.016 0.000 0.245 369 I C 2.650 178.770 176.117 0.005 0.000 1.100 369 I CA 1.046 62.348 61.300 0.004 0.000 1.374 369 I CB -0.220 37.782 38.000 0.004 0.000 1.057 369 I HN 0.224 nan 8.210 nan 0.000 0.413 370 Q N 1.378 121.182 119.800 0.006 0.000 2.084 370 Q HA -0.214 4.116 4.340 -0.016 0.000 0.202 370 Q C 1.812 177.816 176.000 0.008 0.000 0.978 370 Q CA 1.942 57.749 55.803 0.007 0.000 0.844 370 Q CB -0.244 28.498 28.738 0.007 0.000 0.898 370 Q HN 0.378 nan 8.270 nan 0.000 0.426 371 N N -0.772 117.933 118.700 0.007 0.000 2.106 371 N HA -0.084 4.646 4.740 -0.016 0.000 0.188 371 N C 1.553 177.069 175.510 0.009 0.000 1.029 371 N CA 1.496 54.551 53.050 0.008 0.000 0.848 371 N CB -0.252 38.239 38.487 0.007 0.000 1.007 371 N HN 0.285 nan 8.380 nan 0.000 0.423 372 M N 0.623 120.227 119.600 0.007 0.000 2.108 372 M HA -0.155 4.315 4.480 -0.016 0.000 0.261 372 M C 1.667 177.974 176.300 0.011 0.000 1.066 372 M CA 1.500 56.804 55.300 0.006 0.000 1.107 372 M CB 0.028 32.629 32.600 0.002 0.000 1.356 372 M HN 0.064 nan 8.290 nan 0.000 0.406 373 K N -0.259 120.147 120.400 0.010 0.000 2.063 373 K HA -0.195 4.115 4.320 -0.016 0.000 0.208 373 K C 1.759 178.370 176.600 0.018 0.000 1.048 373 K CA 1.691 57.985 56.287 0.013 0.000 0.928 373 K CB -0.174 32.332 32.500 0.010 0.000 0.713 373 K HN 0.481 nan 8.250 nan 0.000 0.442 374 E N 0.488 120.698 120.200 0.017 0.000 2.072 374 E HA -0.216 4.124 4.350 -0.016 0.000 0.191 374 E C 2.014 178.632 176.600 0.030 0.000 0.985 374 E CA 1.078 57.491 56.400 0.021 0.000 0.801 374 E CB 0.035 29.745 29.700 0.017 0.000 0.750 374 E HN 0.209 nan 8.360 nan 0.000 0.452 375 E N 1.118 121.336 120.200 0.029 0.000 2.077 375 E HA -0.170 4.171 4.350 -0.016 0.000 0.193 375 E C 1.918 178.558 176.600 0.068 0.000 0.989 375 E CA 1.401 57.826 56.400 0.040 0.000 0.800 375 E CB -0.098 29.616 29.700 0.023 0.000 0.746 375 E HN 0.210 nan 8.360 nan 0.000 0.452 376 M N -0.339 119.295 119.600 0.057 0.000 2.175 376 M HA -0.066 4.404 4.480 -0.016 0.000 0.264 376 M C 2.289 178.639 176.300 0.084 0.000 1.063 376 M CA 1.463 56.812 55.300 0.080 0.000 1.119 376 M CB -0.263 32.364 32.600 0.045 0.000 1.377 376 M HN 0.250 nan 8.290 nan 0.000 0.415 377 A N 0.261 123.113 122.820 0.054 0.000 1.930 377 A HA -0.152 4.158 4.320 -0.016 0.000 0.217 377 A C 2.222 179.833 177.584 0.045 0.000 1.175 377 A CA 1.445 53.506 52.037 0.040 0.000 0.627 377 A CB -0.656 18.361 19.000 0.028 0.000 0.815 377 A HN 0.436 nan 8.150 nan 0.000 0.443 378 R N -1.241 119.295 120.500 0.060 0.000 2.066 378 R HA -0.210 4.120 4.340 -0.016 0.000 0.232 378 R C 2.209 178.557 176.300 0.081 0.000 1.131 378 R CA 2.021 58.157 56.100 0.061 0.000 0.955 378 R CB -0.511 29.828 30.300 0.064 0.000 0.851 378 R HN 0.698 nan 8.270 nan 0.000 0.432 379 H N 0.541 119.629 119.070 0.031 0.000 2.321 379 H HA -0.139 4.411 4.556 -0.010 0.000 0.300 379 H C 1.881 177.253 175.328 0.073 0.000 1.087 379 H CA 1.841 57.915 56.048 0.045 0.000 1.319 379 H CB -0.326 29.454 29.762 0.030 0.000 1.379 379 H HN 0.206 nan 8.280 nan 0.000 0.501 380 L N 0.719 121.905 121.223 -0.060 0.000 2.081 380 L HA -0.159 4.172 4.340 -0.016 0.000 0.212 380 L C 2.340 179.192 176.870 -0.031 0.000 1.080 380 L CA 1.748 56.549 54.840 -0.065 0.000 0.754 380 L CB -0.584 41.477 42.059 0.004 0.000 0.893 380 L HN 0.201 nan 8.230 nan 0.000 0.433 381 R N -0.838 119.649 120.500 -0.023 0.000 2.115 381 R HA -0.108 4.222 4.340 -0.016 0.000 0.230 381 R C 2.125 178.403 176.300 -0.037 0.000 1.111 381 R CA 1.178 57.270 56.100 -0.014 0.000 0.976 381 R CB -0.130 30.168 30.300 -0.002 0.000 0.870 381 R HN 0.470 nan 8.270 nan 0.000 0.445 382 E N -0.263 119.896 120.200 -0.068 0.000 2.072 382 E HA -0.214 4.126 4.350 -0.016 0.000 0.191 382 E C 1.667 178.208 176.600 -0.099 0.000 0.985 382 E CA 1.042 57.400 56.400 -0.070 0.000 0.801 382 E CB -0.296 29.376 29.700 -0.046 0.000 0.750 382 E HN 0.350 nan 8.360 nan 0.000 0.452 383 Y N 2.182 122.320 120.300 -0.270 0.000 2.097 383 Y HA -0.255 4.288 4.550 -0.011 0.000 0.282 383 Y C 2.374 178.210 175.900 -0.107 0.000 1.152 383 Y CA 2.143 60.121 58.100 -0.204 0.000 1.136 383 Y CB -0.232 38.077 38.460 -0.250 0.000 0.975 383 Y HN 0.040 nan 8.280 nan 0.000 0.498 384 Q N -0.615 119.161 119.800 -0.040 0.000 2.135 384 Q HA -0.236 4.095 4.340 -0.016 0.000 0.204 384 Q C 1.827 177.750 176.000 -0.128 0.000 0.981 384 Q CA 1.793 57.552 55.803 -0.074 0.000 0.856 384 Q CB -0.258 28.488 28.738 0.013 0.000 0.902 384 Q HN 0.542 nan 8.270 nan 0.000 0.425 385 D N 0.175 120.511 120.400 -0.107 0.000 2.117 385 D HA -0.153 4.477 4.640 -0.016 0.000 0.198 385 D C 1.678 177.903 176.300 -0.125 0.000 0.982 385 D CA 0.494 54.439 54.000 -0.092 0.000 0.828 385 D CB 0.013 40.777 40.800 -0.060 0.000 0.967 385 D HN 0.105 nan 8.370 nan 0.000 0.464 386 L N 0.432 121.551 121.223 -0.172 0.000 2.046 386 L HA -0.045 4.286 4.340 -0.016 0.000 0.208 386 L C 2.128 178.867 176.870 -0.218 0.000 1.077 386 L CA 1.443 56.175 54.840 -0.179 0.000 0.747 386 L CB -0.727 41.212 42.059 -0.201 0.000 0.896 386 L HN 0.244 nan 8.230 nan 0.000 0.432 387 L N -0.526 120.498 121.223 -0.332 0.000 2.083 387 L HA -0.260 4.070 4.340 -0.016 0.000 0.209 387 L C 2.284 179.063 176.870 -0.152 0.000 1.083 387 L CA 1.828 56.495 54.840 -0.287 0.000 0.752 387 L CB -0.367 41.480 42.059 -0.354 0.000 0.899 387 L HN 0.475 nan 8.230 nan 0.000 0.433 388 N N -0.710 117.915 118.700 -0.125 0.000 2.120 388 N HA -0.170 4.560 4.740 -0.016 0.000 0.188 388 N C 1.636 177.107 175.510 -0.065 0.000 1.024 388 N CA 1.501 54.505 53.050 -0.077 0.000 0.852 388 N CB -0.080 38.370 38.487 -0.063 0.000 1.003 388 N HN 0.125 nan 8.380 nan 0.000 0.424 389 V N 1.011 120.882 119.914 -0.071 0.000 2.427 389 V HA -0.143 3.968 4.120 -0.016 0.000 0.248 389 V C 2.522 178.586 176.094 -0.049 0.000 1.051 389 V CA 1.299 63.567 62.300 -0.052 0.000 1.048 389 V CB -0.586 31.207 31.823 -0.049 0.000 0.666 389 V HN 0.377 nan 8.190 nan 0.000 0.456 390 K N 0.352 120.713 120.400 -0.066 0.000 2.032 390 K HA -0.172 4.139 4.320 -0.016 0.000 0.209 390 K C 2.095 178.670 176.600 -0.041 0.000 1.048 390 K CA 2.032 58.286 56.287 -0.054 0.000 0.927 390 K CB -0.392 32.063 32.500 -0.075 0.000 0.712 390 K HN 0.412 nan 8.250 nan 0.000 0.441 391 M N 0.130 119.701 119.600 -0.047 0.000 2.213 391 M HA -0.134 4.336 4.480 -0.016 0.000 0.263 391 M C 2.294 178.574 176.300 -0.033 0.000 1.062 391 M CA 1.634 56.912 55.300 -0.036 0.000 1.105 391 M CB -0.299 32.278 32.600 -0.037 0.000 1.385 391 M HN 0.185 nan 8.290 nan 0.000 0.417 392 A N 0.269 123.068 122.820 -0.034 0.000 2.014 392 A HA -0.019 4.292 4.320 -0.016 0.000 0.218 392 A C 2.064 179.629 177.584 -0.031 0.000 1.163 392 A CA 0.984 53.001 52.037 -0.033 0.000 0.652 392 A CB -0.640 18.341 19.000 -0.031 0.000 0.808 392 A HN 0.451 nan 8.150 nan 0.000 0.449 393 L N -0.726 120.484 121.223 -0.021 0.000 2.109 393 L HA -0.113 4.217 4.340 -0.016 0.000 0.207 393 L C 1.790 178.656 176.870 -0.007 0.000 1.086 393 L CA 0.985 55.821 54.840 -0.006 0.000 0.760 393 L CB -0.522 41.538 42.059 0.003 0.000 0.910 393 L HN 0.231 nan 8.230 nan 0.000 0.437 394 D N 0.252 120.644 120.400 -0.013 0.000 2.178 394 D HA -0.150 4.480 4.640 -0.016 0.000 0.201 394 D C 2.191 178.476 176.300 -0.025 0.000 0.980 394 D CA 1.073 55.066 54.000 -0.011 0.000 0.842 394 D CB 0.124 40.917 40.800 -0.013 0.000 0.948 394 D HN 0.169 nan 8.370 nan 0.000 0.472 395 I N 0.864 121.410 120.570 -0.040 0.000 2.233 395 I HA -0.147 4.013 4.170 -0.016 0.000 0.243 395 I C 2.394 178.448 176.117 -0.104 0.000 1.093 395 I CA 0.792 62.056 61.300 -0.061 0.000 1.380 395 I CB -1.130 36.834 38.000 -0.059 0.000 1.067 395 I HN 0.095 nan 8.210 nan 0.000 0.413 396 E N 1.252 121.383 120.200 -0.115 0.000 2.097 396 E HA -0.234 4.106 4.350 -0.016 0.000 0.196 396 E C 2.384 178.809 176.600 -0.293 0.000 1.000 396 E CA 1.504 57.770 56.400 -0.224 0.000 0.804 396 E CB -0.038 29.591 29.700 -0.117 0.000 0.740 396 E HN 0.428 nan 8.360 nan 0.000 0.454 397 I N 0.726 121.263 120.570 -0.054 0.000 2.202 397 I HA -0.254 3.906 4.170 -0.016 0.000 0.242 397 I C 2.599 178.726 176.117 0.017 0.000 1.091 397 I CA 0.964 62.313 61.300 0.082 0.000 1.368 397 I CB -0.384 37.670 38.000 0.090 0.000 1.058 397 I HN 0.197 nan 8.210 nan 0.000 0.410 398 A N 0.386 123.189 122.820 -0.027 0.000 1.986 398 A HA -0.248 4.062 4.320 -0.016 0.000 0.220 398 A C 2.341 179.894 177.584 -0.053 0.000 1.171 398 A CA 2.619 54.641 52.037 -0.027 0.000 0.640 398 A CB -1.129 17.851 19.000 -0.034 0.000 0.811 398 A HN 0.439 nan 8.150 nan 0.000 0.451 399 T N -1.113 113.356 114.554 -0.141 0.000 2.701 399 T HA -0.127 4.214 4.350 -0.016 0.000 0.263 399 T C 1.756 176.388 174.700 -0.112 0.000 1.040 399 T CA 1.702 63.695 62.100 -0.178 0.000 1.147 399 T CB -0.501 68.178 68.868 -0.315 0.000 0.865 399 T HN 0.522 nan 8.240 nan 0.000 0.426 400 Y N 1.519 121.817 120.300 -0.004 0.000 2.081 400 Y HA -0.120 4.422 4.550 -0.012 0.000 0.280 400 Y C 2.695 178.593 175.900 -0.003 0.000 1.163 400 Y CA 0.954 59.053 58.100 -0.003 0.000 1.135 400 Y CB -0.714 37.744 38.460 -0.003 0.000 0.970 400 Y HN 0.083 nan 8.280 nan 0.000 0.498 401 R N 0.953 121.548 120.500 0.158 0.000 2.127 401 R HA -0.199 4.131 4.340 -0.016 0.000 0.238 401 R C 2.280 178.612 176.300 0.053 0.000 1.134 401 R CA 1.734 57.885 56.100 0.086 0.000 0.975 401 R CB -0.199 30.137 30.300 0.060 0.000 0.865 401 R HN 0.303 nan 8.270 nan 0.000 0.447 402 K N 0.503 120.924 120.400 0.036 0.000 2.062 402 K HA -0.087 4.223 4.320 -0.016 0.000 0.205 402 K C 2.080 178.697 176.600 0.027 0.000 1.051 402 K CA 1.115 57.413 56.287 0.017 0.000 0.941 402 K CB -0.040 32.457 32.500 -0.005 0.000 0.719 402 K HN 0.242 nan 8.250 nan 0.000 0.440 403 L N 0.941 122.191 121.223 0.046 0.000 2.131 403 L HA -0.164 4.167 4.340 -0.016 0.000 0.210 403 L C 2.246 179.145 176.870 0.048 0.000 1.092 403 L CA 0.833 55.705 54.840 0.053 0.000 0.759 403 L CB -0.127 41.986 42.059 0.091 0.000 0.903 403 L HN 0.253 nan 8.230 nan 0.000 0.435 404 L N -1.076 120.179 121.223 0.052 0.000 2.375 404 L HA -0.083 4.248 4.340 -0.016 0.000 0.215 404 L C 1.908 178.793 176.870 0.025 0.000 1.108 404 L CA 0.446 55.308 54.840 0.036 0.000 0.830 404 L CB 0.009 42.090 42.059 0.036 0.000 0.959 404 L HN 0.184 nan 8.230 nan 0.000 0.457 405 E N 0.065 120.280 120.200 0.024 0.000 2.511 405 E HA 0.022 4.363 4.350 -0.016 0.000 0.196 405 E C 1.202 177.810 176.600 0.013 0.000 1.066 405 E CA 0.038 56.448 56.400 0.017 0.000 0.871 405 E CB 0.089 29.798 29.700 0.015 0.000 0.863 405 E HN 0.377 nan 8.360 nan 0.000 0.520 406 G N 0.000 108.809 108.800 0.015 0.000 5.446 406 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 406 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 406 G CA 0.000 45.107 45.100 0.012 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925