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 2vpe_1_C DATA FIRST_RESID 336 DATA SEQUENCE GAMAVYPCGI CTNEVNDDQD AILCEASCQK WFHRICTGMT ETAYGLLTAE DATA SEQUENCE ASAVWGCDTC MA 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 336 G HA2 0.000 nan 3.960 nan 0.000 0.244 336 G HA3 0.000 3.936 3.960 -0.039 0.000 0.244 336 G C 0.000 174.890 174.900 -0.016 0.000 0.946 336 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 337 A N 0.573 123.381 122.820 -0.020 0.000 2.498 337 A HA 0.841 5.138 4.320 -0.039 0.000 0.298 337 A C -1.003 176.562 177.584 -0.032 0.000 1.075 337 A CA -0.523 51.497 52.037 -0.029 0.000 0.714 337 A CB 1.531 20.510 19.000 -0.035 0.000 1.299 337 A HN 0.123 nan 8.150 nan 0.000 0.407 338 M N 1.421 120.996 119.600 -0.041 0.000 2.404 338 M HA 0.558 5.015 4.480 -0.039 0.000 0.338 338 M C 0.512 176.761 176.300 -0.085 0.000 1.150 338 M CA -0.810 54.462 55.300 -0.047 0.000 1.016 338 M CB 1.160 33.738 32.600 -0.036 0.000 1.672 338 M HN 0.952 nan 8.290 nan 0.000 0.448 339 A N 2.876 125.637 122.820 -0.100 0.000 2.520 339 A HA 0.460 4.757 4.320 -0.039 0.000 0.245 339 A C -0.275 177.136 177.584 -0.288 0.000 1.072 339 A CA -0.180 51.719 52.037 -0.229 0.000 0.761 339 A CB -0.114 18.785 19.000 -0.169 0.000 1.004 339 A HN 0.626 nan 8.150 nan 0.000 0.499 340 V N 3.757 123.419 119.914 -0.420 0.000 2.525 340 V HA 0.336 4.433 4.120 -0.039 0.000 0.299 340 V C -1.404 174.437 176.094 -0.421 0.000 1.034 340 V CA -0.312 61.809 62.300 -0.297 0.000 0.863 340 V CB 1.341 33.079 31.823 -0.142 0.000 0.999 340 V HN 0.750 nan 8.190 nan 0.000 0.423 341 Y N 5.496 125.767 120.300 -0.049 0.000 2.575 341 Y HA 0.475 5.021 4.550 -0.006 0.000 0.326 341 Y C -2.404 173.466 175.900 -0.051 0.000 0.979 341 Y CA -2.916 55.171 58.100 -0.022 0.000 1.286 341 Y CB 1.325 39.751 38.460 -0.057 0.000 1.093 341 Y HN 0.459 nan 8.280 nan 0.000 0.501 342 P HA 0.009 nan 4.420 nan 0.000 0.271 342 P C -0.061 177.194 177.300 -0.075 0.000 1.216 342 P CA -0.463 62.633 63.100 -0.008 0.000 0.771 342 P CB 0.686 32.374 31.700 -0.019 0.000 0.864 343 C N 3.567 122.785 119.300 -0.136 0.000 2.634 343 C HA 0.215 4.652 4.460 -0.039 0.000 0.418 343 C C 2.251 177.059 174.990 -0.304 0.000 1.373 343 C CA 0.814 59.673 59.018 -0.264 0.000 1.756 343 C CB -1.438 26.170 27.740 -0.220 0.000 2.589 343 C HN 0.868 nan 8.230 nan 0.000 0.602 344 G N 4.598 112.929 108.800 -0.783 0.000 2.535 344 G HA2 -0.066 3.870 3.960 -0.039 0.000 0.218 344 G HA3 -0.066 3.870 3.960 -0.039 0.000 0.218 344 G C 1.077 175.926 174.900 -0.085 0.000 1.122 344 G CA 1.024 45.687 45.100 -0.729 0.000 0.769 344 G HN 0.850 nan 8.290 nan 0.000 0.549 345 I N -0.177 120.435 120.570 0.070 0.000 2.962 345 I HA -0.005 4.141 4.170 -0.039 0.000 0.246 345 I C 2.724 178.920 176.117 0.130 0.000 1.091 345 I CA 0.658 62.085 61.300 0.213 0.000 1.469 345 I CB 0.021 38.220 38.000 0.332 0.000 1.324 345 I HN 0.272 nan 8.210 nan 0.000 0.461 346 C N -0.393 118.990 119.300 0.138 0.000 2.563 346 C HA 0.209 4.645 4.460 -0.039 0.000 0.268 346 C C 1.974 177.014 174.990 0.083 0.000 1.365 346 C CA 0.386 59.475 59.018 0.118 0.000 1.754 346 C CB -0.725 27.106 27.740 0.152 0.000 1.932 346 C HN 0.768 nan 8.230 nan 0.000 0.536 347 T N -2.027 112.560 114.554 0.055 0.000 6.974 347 T HA -0.264 4.062 4.350 -0.039 0.000 0.287 347 T C -0.277 174.451 174.700 0.047 0.000 2.146 347 T CA 1.490 63.606 62.100 0.026 0.000 3.451 347 T CB -3.154 65.726 68.868 0.020 0.000 1.630 347 T HN 0.843 nan 8.240 nan 0.000 1.173 348 N N 1.654 120.415 118.700 0.103 0.000 2.482 348 N HA 0.415 5.131 4.740 -0.039 0.000 0.260 348 N C -0.106 175.484 175.510 0.133 0.000 1.236 348 N CA -0.408 52.717 53.050 0.124 0.000 0.938 348 N CB 0.465 39.045 38.487 0.155 0.000 1.128 348 N HN 0.556 nan 8.380 nan 0.000 0.448 349 E N 0.584 120.842 120.200 0.096 0.000 2.452 349 E HA -0.009 4.317 4.350 -0.039 0.000 0.261 349 E C -0.981 175.677 176.600 0.096 0.000 0.987 349 E CA -0.207 56.233 56.400 0.067 0.000 0.926 349 E CB 0.554 30.281 29.700 0.045 0.000 0.934 349 E HN 0.171 nan 8.360 nan 0.000 0.452 350 V N 5.441 125.346 119.914 -0.017 0.000 2.348 350 V HA 0.163 4.259 4.120 -0.039 0.000 0.270 350 V C -0.149 175.903 176.094 -0.070 0.000 1.037 350 V CA -0.320 61.917 62.300 -0.105 0.000 0.872 350 V CB 0.792 32.468 31.823 -0.244 0.000 1.002 350 V HN 0.677 nan 8.190 nan 0.000 0.464 351 N N 2.979 121.672 118.700 -0.012 0.000 2.472 351 N HA 0.315 5.031 4.740 -0.039 0.000 0.289 351 N C 0.229 175.674 175.510 -0.108 0.000 1.156 351 N CA -0.839 52.183 53.050 -0.048 0.000 0.940 351 N CB 1.167 39.653 38.487 -0.003 0.000 1.200 351 N HN 0.488 nan 8.380 nan 0.000 0.511 352 D N 0.069 120.397 120.400 -0.120 0.000 2.263 352 D HA -0.140 4.477 4.640 -0.039 0.000 0.208 352 D C 0.734 176.991 176.300 -0.071 0.000 0.971 352 D CA 1.131 55.049 54.000 -0.137 0.000 0.867 352 D CB -0.148 40.583 40.800 -0.115 0.000 0.929 352 D HN 0.600 nan 8.370 nan 0.000 0.492 353 D N -0.265 120.110 120.400 -0.042 0.000 2.328 353 D HA -0.057 4.559 4.640 -0.039 0.000 0.221 353 D C 0.159 176.451 176.300 -0.013 0.000 1.072 353 D CA 0.003 53.991 54.000 -0.020 0.000 0.850 353 D CB -0.165 40.624 40.800 -0.017 0.000 0.922 353 D HN 0.162 nan 8.370 nan 0.000 0.516 354 Q N 0.390 120.186 119.800 -0.007 0.000 2.266 354 Q HA 0.286 4.603 4.340 -0.039 0.000 0.261 354 Q C -0.928 175.074 176.000 0.003 0.000 0.985 354 Q CA -0.919 54.889 55.803 0.009 0.000 0.873 354 Q CB 1.445 30.238 28.738 0.091 0.000 1.306 354 Q HN -0.038 nan 8.270 nan 0.000 0.447 355 D N 1.416 121.762 120.400 -0.089 0.000 2.401 355 D HA 0.364 4.980 4.640 -0.039 0.000 0.254 355 D C -0.909 175.313 176.300 -0.131 0.000 1.192 355 D CA 0.566 54.382 54.000 -0.308 0.000 0.885 355 D CB 0.692 41.044 40.800 -0.746 0.000 1.147 355 D HN 0.565 nan 8.370 nan 0.000 0.478 356 A N 2.654 125.563 122.820 0.149 0.000 2.604 356 A HA 0.696 4.993 4.320 -0.039 0.000 0.295 356 A C -1.317 176.609 177.584 0.568 0.000 1.067 356 A CA -0.728 51.486 52.037 0.296 0.000 0.683 356 A CB 1.257 20.399 19.000 0.236 0.000 1.281 356 A HN 0.499 nan 8.150 nan 0.000 0.407 357 I N 0.845 121.642 120.570 0.377 0.000 2.647 357 I HA 0.641 4.787 4.170 -0.039 0.000 0.295 357 I C -1.549 174.497 176.117 -0.118 0.000 1.078 357 I CA -1.169 60.180 61.300 0.081 0.000 1.048 357 I CB 1.759 39.566 38.000 -0.322 0.000 1.239 357 I HN 0.735 nan 8.210 nan 0.000 0.421 358 L N 7.665 128.546 121.223 -0.571 0.000 2.305 358 L HA 0.365 4.682 4.340 -0.039 0.000 0.281 358 L C -0.409 176.472 176.870 0.018 0.000 1.085 358 L CA 0.036 54.429 54.840 -0.746 0.000 0.813 358 L CB 1.030 42.408 42.059 -1.135 0.000 1.157 358 L HN 0.777 nan 8.230 nan 0.000 0.436 359 C N 5.679 125.102 119.300 0.204 0.000 2.423 359 C HA 0.189 4.625 4.460 -0.039 0.000 0.378 359 C C 1.413 176.388 174.990 -0.025 0.000 1.068 359 C CA -0.312 58.784 59.018 0.130 0.000 1.371 359 C CB -1.603 26.183 27.740 0.076 0.000 1.856 359 C HN 0.985 nan 8.230 nan 0.000 0.523 360 E N 2.473 122.655 120.200 -0.031 0.000 2.435 360 E HA -0.023 4.303 4.350 -0.039 0.000 0.195 360 E C 2.117 178.675 176.600 -0.070 0.000 1.029 360 E CA 0.726 57.092 56.400 -0.057 0.000 0.865 360 E CB 0.211 29.885 29.700 -0.043 0.000 0.833 360 E HN 0.913 nan 8.360 nan 0.000 0.510 361 A N 0.570 123.320 122.820 -0.117 0.000 1.933 361 A HA -0.139 4.157 4.320 -0.039 0.000 0.218 361 A C 2.147 179.665 177.584 -0.108 0.000 1.175 361 A CA 1.984 53.938 52.037 -0.137 0.000 0.628 361 A CB 0.058 18.920 19.000 -0.230 0.000 0.814 361 A HN 0.198 nan 8.150 nan 0.000 0.444 362 S N -3.286 112.351 115.700 -0.103 0.000 4.772 362 S HA -0.094 4.352 4.470 -0.039 0.000 0.177 362 S C 1.739 176.320 174.600 -0.031 0.000 1.117 362 S CA 0.737 58.898 58.200 -0.065 0.000 1.250 362 S CB -0.607 62.548 63.200 -0.075 0.000 1.749 362 S HN 1.082 nan 8.310 nan 0.000 0.589 363 C N 3.405 122.697 119.300 -0.013 0.000 2.500 363 C HA 0.352 4.788 4.460 -0.039 0.000 0.273 363 C C 1.026 176.047 174.990 0.052 0.000 1.428 363 C CA 0.717 59.757 59.018 0.037 0.000 1.766 363 C CB -1.098 26.692 27.740 0.084 0.000 1.817 363 C HN 0.652 nan 8.230 nan 0.000 0.543 364 Q N 0.271 120.089 119.800 0.030 0.000 2.461 364 Q HA -0.215 4.102 4.340 -0.039 0.000 0.264 364 Q C -0.344 175.669 176.000 0.021 0.000 1.085 364 Q CA 1.494 57.296 55.803 -0.002 0.000 1.006 364 Q CB -1.785 26.960 28.738 0.011 0.000 1.437 364 Q HN 0.815 nan 8.270 nan 0.000 0.514 365 K N -0.457 119.996 120.400 0.089 0.000 2.098 365 K HA 0.423 4.720 4.320 -0.039 0.000 0.261 365 K C 0.012 176.630 176.600 0.030 0.000 0.987 365 K CA -0.530 55.789 56.287 0.053 0.000 0.916 365 K CB 0.604 33.056 32.500 -0.081 0.000 1.039 365 K HN -0.006 nan 8.250 nan 0.000 0.455 366 W N 1.510 122.800 121.300 -0.017 0.000 2.313 366 W HA 0.328 4.966 4.660 -0.037 0.000 0.328 366 W C -0.406 175.987 176.519 -0.209 0.000 1.197 366 W CA -0.050 57.300 57.345 0.010 0.000 1.235 366 W CB 0.532 29.938 29.460 -0.090 0.000 1.158 366 W HN 0.342 nan 8.180 nan 0.000 0.578 367 F N 0.622 120.708 119.950 0.226 0.000 2.561 367 F HA 0.231 4.741 4.527 -0.027 0.000 0.313 367 F C -0.011 175.796 175.800 0.011 0.000 1.126 367 F CA -1.296 56.763 58.000 0.099 0.000 0.918 367 F CB 1.149 40.261 39.000 0.185 0.000 1.199 367 F HN 0.214 nan 8.300 nan 0.000 0.444 368 H N 2.341 121.545 119.070 0.222 0.000 3.034 368 H HA 0.043 4.574 4.556 -0.042 0.000 0.324 368 H C 1.449 176.794 175.328 0.029 0.000 1.015 368 H CA 0.246 56.348 56.048 0.091 0.000 1.429 368 H CB 0.911 30.701 29.762 0.048 0.000 1.429 368 H HN 0.610 nan 8.280 nan 0.000 0.585 369 R N 3.252 123.767 120.500 0.024 0.000 2.096 369 R HA -0.186 4.131 4.340 -0.039 0.000 0.240 369 R C 1.519 177.788 176.300 -0.050 0.000 1.139 369 R CA 1.911 57.934 56.100 -0.128 0.000 0.952 369 R CB -0.179 29.873 30.300 -0.413 0.000 0.854 369 R HN 0.732 nan 8.270 nan 0.000 0.436 370 I N 0.256 120.812 120.570 -0.025 0.000 2.226 370 I HA -0.361 3.785 4.170 -0.039 0.000 0.245 370 I C 2.539 178.682 176.117 0.043 0.000 1.100 370 I CA 1.171 62.462 61.300 -0.015 0.000 1.374 370 I CB -0.308 37.662 38.000 -0.050 0.000 1.057 370 I HN 0.367 nan 8.210 nan 0.000 0.413 371 C N 0.520 119.889 119.300 0.115 0.000 2.413 371 C HA -0.167 4.269 4.460 -0.039 0.000 0.277 371 C C 3.104 178.190 174.990 0.160 0.000 1.265 371 C CA 1.731 60.845 59.018 0.160 0.000 1.752 371 C CB -1.421 26.478 27.740 0.265 0.000 1.998 371 C HN 0.632 nan 8.230 nan 0.000 0.489 372 T N -2.160 112.485 114.554 0.152 0.000 2.995 372 T HA 0.213 4.539 4.350 -0.039 0.000 0.269 372 T C 1.579 176.341 174.700 0.103 0.000 1.091 372 T CA 1.594 63.783 62.100 0.149 0.000 1.128 372 T CB -0.373 68.550 68.868 0.091 0.000 0.891 372 T HN 1.069 nan 8.240 nan 0.000 0.492 373 G N 1.245 110.081 108.800 0.061 0.000 2.143 373 G HA2 -0.269 3.668 3.960 -0.039 0.000 0.249 373 G HA3 -0.269 3.668 3.960 -0.039 0.000 0.249 373 G C -0.053 174.865 174.900 0.030 0.000 0.981 373 G CA 0.200 45.327 45.100 0.043 0.000 0.665 373 G HN 0.762 nan 8.290 nan 0.000 0.528 374 M N 2.750 122.355 119.600 0.007 0.000 2.219 374 M HA 0.436 4.893 4.480 -0.039 0.000 0.353 374 M C 1.410 177.704 176.300 -0.010 0.000 1.304 374 M CA 0.467 55.763 55.300 -0.007 0.000 1.115 374 M CB 0.475 33.032 32.600 -0.072 0.000 1.664 374 M HN 0.522 nan 8.290 nan 0.000 0.459 375 T N 1.203 115.763 114.554 0.011 0.000 2.813 375 T HA 0.158 4.484 4.350 -0.039 0.000 0.297 375 T C 0.771 175.486 174.700 0.025 0.000 1.036 375 T CA -0.402 61.705 62.100 0.011 0.000 1.044 375 T CB 0.671 69.551 68.868 0.019 0.000 0.993 375 T HN 0.797 nan 8.240 nan 0.000 0.535 376 E N 0.429 120.638 120.200 0.015 0.000 2.110 376 E HA -0.140 4.186 4.350 -0.039 0.000 0.193 376 E C 2.421 179.078 176.600 0.095 0.000 0.988 376 E CA 1.605 58.031 56.400 0.043 0.000 0.804 376 E CB -0.415 29.294 29.700 0.015 0.000 0.745 376 E HN 0.948 nan 8.360 nan 0.000 0.458 377 T N -0.221 114.368 114.554 0.058 0.000 2.737 377 T HA -0.082 4.244 4.350 -0.039 0.000 0.265 377 T C 2.219 176.952 174.700 0.055 0.000 1.038 377 T CA 1.091 63.221 62.100 0.050 0.000 1.144 377 T CB -0.367 68.520 68.868 0.031 0.000 0.866 377 T HN 0.157 nan 8.240 nan 0.000 0.434 378 A N 0.695 123.548 122.820 0.055 0.000 1.917 378 A HA -0.086 4.210 4.320 -0.039 0.000 0.219 378 A C 2.220 179.836 177.584 0.054 0.000 1.182 378 A CA 1.913 53.978 52.037 0.047 0.000 0.633 378 A CB -1.427 17.599 19.000 0.043 0.000 0.819 378 A HN 0.663 nan 8.150 nan 0.000 0.448 379 Y N 0.685 120.950 120.300 -0.059 0.000 2.128 379 Y HA -0.099 4.426 4.550 -0.041 0.000 0.284 379 Y C 2.499 178.374 175.900 -0.041 0.000 1.154 379 Y CA 1.682 59.738 58.100 -0.073 0.000 1.149 379 Y CB -0.779 37.639 38.460 -0.070 0.000 0.976 379 Y HN 0.229 nan 8.280 nan 0.000 0.505 380 G N 0.135 108.951 108.800 0.026 0.000 2.418 380 G HA2 -0.279 3.657 3.960 -0.039 0.000 0.217 380 G HA3 -0.279 3.657 3.960 -0.039 0.000 0.217 380 G C 1.590 176.442 174.900 -0.079 0.000 1.158 380 G CA 0.992 46.060 45.100 -0.053 0.000 0.771 380 G HN 0.455 nan 8.290 nan 0.000 0.545 381 L N 0.475 121.674 121.223 -0.041 0.000 1.989 381 L HA 0.049 4.365 4.340 -0.039 0.000 0.211 381 L C 2.701 179.537 176.870 -0.057 0.000 1.071 381 L CA 1.522 56.342 54.840 -0.034 0.000 0.749 381 L CB -0.522 41.532 42.059 -0.008 0.000 0.890 381 L HN 0.207 nan 8.230 nan 0.000 0.431 382 L N -1.194 119.981 121.223 -0.079 0.000 2.083 382 L HA -0.198 4.118 4.340 -0.039 0.000 0.209 382 L C 2.338 179.133 176.870 -0.125 0.000 1.083 382 L CA 1.609 56.398 54.840 -0.084 0.000 0.752 382 L CB -0.911 41.095 42.059 -0.089 0.000 0.899 382 L HN 0.302 nan 8.230 nan 0.000 0.433 383 T N -0.203 114.223 114.554 -0.213 0.000 2.759 383 T HA -0.175 4.151 4.350 -0.039 0.000 0.269 383 T C 1.849 176.485 174.700 -0.108 0.000 1.042 383 T CA 1.426 63.403 62.100 -0.205 0.000 1.140 383 T CB -0.143 68.545 68.868 -0.300 0.000 0.864 383 T HN 0.463 nan 8.240 nan 0.000 0.455 384 A N 0.899 123.667 122.820 -0.085 0.000 2.072 384 A HA 0.081 4.378 4.320 -0.039 0.000 0.216 384 A C 1.070 178.633 177.584 -0.035 0.000 1.156 384 A CA 0.382 52.389 52.037 -0.050 0.000 0.701 384 A CB 0.122 19.099 19.000 -0.039 0.000 0.816 384 A HN 0.272 nan 8.150 nan 0.000 0.458 385 E N 0.731 120.910 120.200 -0.036 0.000 1.941 385 E HA 0.373 4.699 4.350 -0.039 0.000 0.275 385 E C 1.061 177.649 176.600 -0.020 0.000 1.113 385 E CA 0.349 56.736 56.400 -0.022 0.000 0.878 385 E CB 0.847 30.538 29.700 -0.015 0.000 1.070 385 E HN 0.376 nan 8.360 nan 0.000 0.399 386 A N 2.740 125.551 122.820 -0.016 0.000 1.978 386 A HA -0.165 4.131 4.320 -0.039 0.000 0.220 386 A C 2.019 179.598 177.584 -0.010 0.000 1.170 386 A CA 1.494 53.523 52.037 -0.013 0.000 0.636 386 A CB 0.120 19.114 19.000 -0.010 0.000 0.810 386 A HN 0.389 nan 8.150 nan 0.000 0.448 387 S N -1.050 114.646 115.700 -0.008 0.000 2.556 387 S HA 0.494 4.941 4.470 -0.039 0.000 0.216 387 S C 0.736 175.334 174.600 -0.004 0.000 0.970 387 S CA 0.232 58.428 58.200 -0.006 0.000 0.912 387 S CB -0.024 63.172 63.200 -0.005 0.000 0.790 387 S HN 0.731 nan 8.310 nan 0.000 0.504 388 A N 1.859 124.678 122.820 -0.002 0.000 2.310 388 A HA 0.717 5.013 4.320 -0.039 0.000 0.299 388 A C 0.049 177.641 177.584 0.013 0.000 1.147 388 A CA -0.589 51.451 52.037 0.006 0.000 0.818 388 A CB 0.656 19.662 19.000 0.011 0.000 1.096 388 A HN 0.372 nan 8.150 nan 0.000 0.495 389 V N -1.417 118.511 119.914 0.024 0.000 3.074 389 V HA 0.869 4.965 4.120 -0.039 0.000 0.314 389 V C -0.866 175.290 176.094 0.103 0.000 1.117 389 V CA -1.045 61.281 62.300 0.043 0.000 1.014 389 V CB 1.496 33.321 31.823 0.003 0.000 1.057 389 V HN 1.114 nan 8.190 nan 0.000 0.438 390 W N 1.330 122.575 121.300 -0.092 0.000 2.666 390 W HA 0.855 5.490 4.660 -0.043 0.000 0.334 390 W C 0.018 176.463 176.519 -0.123 0.000 1.051 390 W CA -0.323 56.963 57.345 -0.099 0.000 1.224 390 W CB 1.928 31.330 29.460 -0.097 0.000 1.405 390 W HN 1.072 nan 8.180 nan 0.000 0.513 391 G N 3.332 111.528 108.800 -1.006 0.000 2.461 391 G HA2 0.496 4.432 3.960 -0.039 0.000 0.323 391 G HA3 0.496 4.432 3.960 -0.039 0.000 0.323 391 G C -0.452 173.299 174.900 -1.916 0.000 1.229 391 G CA -0.735 43.674 45.100 -1.151 0.000 0.941 391 G HN 1.053 nan 8.290 nan 0.000 0.477 392 C N 1.591 119.833 119.300 -1.763 0.000 2.705 392 C HA 0.315 4.751 4.460 -0.039 0.000 0.382 392 C C 1.454 176.065 174.990 -0.633 0.000 1.322 392 C CA -0.423 57.785 59.018 -1.351 0.000 2.290 392 C CB 0.853 27.881 27.740 -1.187 0.000 2.650 392 C HN 0.705 nan 8.230 nan 0.000 0.695 393 D N 0.932 121.125 120.400 -0.345 0.000 2.123 393 D HA -0.092 4.525 4.640 -0.039 0.000 0.196 393 D C 2.250 178.462 176.300 -0.146 0.000 0.992 393 D CA 2.216 56.108 54.000 -0.180 0.000 0.833 393 D CB -0.585 40.175 40.800 -0.066 0.000 0.954 393 D HN 0.837 nan 8.370 nan 0.000 0.455 394 T N -0.005 114.479 114.554 -0.116 0.000 2.674 394 T HA -0.154 4.172 4.350 -0.039 0.000 0.265 394 T C 2.274 176.914 174.700 -0.100 0.000 1.039 394 T CA 1.156 63.216 62.100 -0.066 0.000 1.150 394 T CB -0.632 68.233 68.868 -0.004 0.000 0.864 394 T HN 0.245 nan 8.240 nan 0.000 0.427 395 C N 1.253 120.459 119.300 -0.156 0.000 2.440 395 C HA 0.034 4.470 4.460 -0.039 0.000 0.278 395 C C 2.835 177.724 174.990 -0.169 0.000 1.295 395 C CA 0.356 59.279 59.018 -0.159 0.000 1.738 395 C CB -1.036 26.581 27.740 -0.203 0.000 1.987 395 C HN 0.474 nan 8.230 nan 0.000 0.492 396 M N 1.213 120.683 119.600 -0.217 0.000 2.099 396 M HA 0.044 4.500 4.480 -0.039 0.000 0.262 396 M C 1.642 177.873 176.300 -0.116 0.000 1.067 396 M CA 1.165 56.356 55.300 -0.182 0.000 1.124 396 M CB -1.832 30.639 32.600 -0.216 0.000 1.353 396 M HN 0.369 nan 8.290 nan 0.000 0.410 397 A N 0.000 122.761 122.820 -0.098 0.000 0.000 397 A HA 0.000 4.296 4.320 -0.039 0.000 0.000 397 A CA 0.000 51.998 52.037 -0.064 0.000 0.000 397 A CB 0.000 18.970 19.000 -0.050 0.000 0.000 397 A HN 0.000 nan 8.150 nan 0.000 0.000