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 2vp7_1_A DATA FIRST_RESID 332 DATA SEQUENCE MGHSSSDPVY PCGICTNEVN DDQDAILCEA SCQKFFHRIC TGMTETAYGL DATA SEQUENCE LTAEASAVWG CDTCMA 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 332 M HA 0.000 nan 4.480 nan 0.000 0.227 332 M C 0.000 176.317 176.300 0.028 0.000 1.140 332 M CA 0.000 55.348 55.300 0.080 0.000 0.988 332 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 333 G N 3.059 111.900 108.800 0.069 0.000 2.160 333 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.244 333 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.244 333 G C -0.025 174.739 174.900 -0.227 0.000 1.022 333 G CA 0.484 45.581 45.100 -0.005 0.000 0.741 333 G HN 0.987 nan 8.290 nan 0.000 0.508 334 H N -0.411 118.744 119.070 0.141 0.000 2.916 334 H HA 0.284 4.837 4.556 -0.006 0.000 0.262 334 H C 1.491 176.862 175.328 0.072 0.000 1.178 334 H CA 0.518 56.621 56.048 0.091 0.000 1.090 334 H CB 0.403 30.211 29.762 0.076 0.000 1.657 334 H HN 0.643 nan 8.280 nan 0.000 0.601 335 S N 0.602 116.397 115.700 0.159 0.000 2.655 335 S HA 0.084 4.550 4.470 -0.007 0.000 0.265 335 S C 1.715 176.359 174.600 0.074 0.000 1.240 335 S CA 0.067 58.332 58.200 0.108 0.000 0.986 335 S CB 1.639 64.894 63.200 0.092 0.000 0.985 335 S HN 0.264 nan 8.310 nan 0.000 0.562 336 S N -0.076 115.655 115.700 0.051 0.000 2.481 336 S HA 0.019 4.485 4.470 -0.007 0.000 0.231 336 S C 0.939 175.548 174.600 0.015 0.000 0.996 336 S CA 0.408 58.627 58.200 0.032 0.000 0.942 336 S CB -0.750 62.465 63.200 0.025 0.000 0.768 336 S HN 1.274 nan 8.310 nan 0.000 0.520 337 S N 0.676 116.385 115.700 0.015 0.000 2.665 337 S HA 0.364 4.830 4.470 -0.007 0.000 0.235 337 S C -1.113 173.472 174.600 -0.024 0.000 1.084 337 S CA -0.897 57.298 58.200 -0.008 0.000 1.151 337 S CB 0.040 63.237 63.200 -0.004 0.000 1.151 337 S HN 0.164 nan 8.310 nan 0.000 0.461 338 D N 4.479 124.860 120.400 -0.032 0.000 2.304 338 D HA 0.393 5.029 4.640 -0.007 0.000 0.250 338 D C -1.832 174.315 176.300 -0.254 0.000 1.107 338 D CA -0.695 53.246 54.000 -0.098 0.000 0.885 338 D CB 1.181 41.980 40.800 -0.002 0.000 1.192 338 D HN 0.321 nan 8.370 nan 0.000 0.436 339 P HA 0.073 nan 4.420 nan 0.000 0.274 339 P C -0.267 176.642 177.300 -0.652 0.000 1.246 339 P CA -0.602 62.228 63.100 -0.451 0.000 0.795 339 P CB 0.762 32.216 31.700 -0.411 0.000 1.006 340 V N 2.412 122.096 119.914 -0.384 0.000 2.521 340 V HA 0.059 4.175 4.120 -0.007 0.000 0.286 340 V C -0.846 175.056 176.094 -0.320 0.000 1.034 340 V CA -0.051 62.066 62.300 -0.305 0.000 1.045 340 V CB -1.105 30.627 31.823 -0.152 0.000 0.974 340 V HN 0.274 nan 8.190 nan 0.000 0.480 341 Y N 8.245 128.442 120.300 -0.172 0.000 2.323 341 Y HA 0.534 5.081 4.550 -0.004 0.000 0.331 341 Y C -1.786 174.037 175.900 -0.129 0.000 1.092 341 Y CA -2.397 55.620 58.100 -0.138 0.000 1.150 341 Y CB 1.290 39.640 38.460 -0.183 0.000 1.200 341 Y HN 0.539 nan 8.280 nan 0.000 0.472 342 P HA 0.083 nan 4.420 nan 0.000 0.282 342 P C -0.491 176.763 177.300 -0.077 0.000 1.249 342 P CA -0.554 62.539 63.100 -0.010 0.000 0.806 342 P CB 1.240 32.938 31.700 -0.004 0.000 0.984 343 C N 2.879 122.096 119.300 -0.138 0.000 2.632 343 C HA 0.331 4.787 4.460 -0.007 0.000 0.415 343 C C 2.366 177.213 174.990 -0.239 0.000 1.332 343 C CA 0.732 59.615 59.018 -0.226 0.000 1.874 343 C CB -1.244 26.412 27.740 -0.140 0.000 2.596 343 C HN 0.824 nan 8.230 nan 0.000 0.590 344 G N 4.500 112.918 108.800 -0.636 0.000 2.535 344 G HA2 -0.085 3.871 3.960 -0.007 0.000 0.218 344 G HA3 -0.085 3.871 3.960 -0.007 0.000 0.218 344 G C 1.086 175.971 174.900 -0.024 0.000 1.122 344 G CA 1.036 45.803 45.100 -0.555 0.000 0.769 344 G HN 0.850 nan 8.290 nan 0.000 0.549 345 I N -0.082 120.573 120.570 0.141 0.000 2.900 345 I HA -0.007 4.159 4.170 -0.007 0.000 0.251 345 I C 2.666 178.868 176.117 0.142 0.000 1.102 345 I CA 0.716 62.152 61.300 0.226 0.000 1.457 345 I CB 0.057 38.252 38.000 0.326 0.000 1.285 345 I HN 0.291 nan 8.210 nan 0.000 0.459 346 C N -0.521 118.870 119.300 0.151 0.000 2.673 346 C HA 0.261 4.717 4.460 -0.007 0.000 0.264 346 C C 1.972 177.014 174.990 0.088 0.000 1.304 346 C CA 0.308 59.398 59.018 0.119 0.000 1.727 346 C CB -0.737 27.085 27.740 0.136 0.000 1.932 346 C HN 0.751 nan 8.230 nan 0.000 0.563 347 T N -1.861 112.734 114.554 0.068 0.000 7.679 347 T HA -0.267 4.078 4.350 -0.007 0.000 0.300 347 T C -0.280 174.452 174.700 0.053 0.000 2.098 347 T CA 1.604 63.728 62.100 0.039 0.000 3.313 347 T CB -3.065 65.821 68.868 0.029 0.000 1.898 347 T HN 0.824 nan 8.240 nan 0.000 1.144 348 N N 1.802 120.569 118.700 0.112 0.000 2.483 348 N HA 0.462 5.198 4.740 -0.007 0.000 0.269 348 N C -0.179 175.406 175.510 0.126 0.000 1.209 348 N CA -0.626 52.502 53.050 0.130 0.000 0.969 348 N CB 0.504 39.087 38.487 0.159 0.000 1.173 348 N HN 0.495 nan 8.380 nan 0.000 0.475 349 E N 0.268 120.516 120.200 0.080 0.000 2.413 349 E HA 0.032 4.378 4.350 -0.007 0.000 0.263 349 E C -0.641 175.980 176.600 0.034 0.000 1.015 349 E CA -0.047 56.368 56.400 0.024 0.000 0.916 349 E CB 0.760 30.462 29.700 0.005 0.000 0.947 349 E HN 0.206 nan 8.360 nan 0.000 0.440 350 V N 4.346 124.191 119.914 -0.115 0.000 2.339 350 V HA 0.060 4.176 4.120 -0.007 0.000 0.261 350 V C 0.222 176.282 176.094 -0.058 0.000 1.058 350 V CA -0.299 61.893 62.300 -0.180 0.000 0.897 350 V CB -0.214 31.421 31.823 -0.314 0.000 1.052 350 V HN 0.600 nan 8.190 nan 0.000 0.480 351 N N 3.090 121.806 118.700 0.026 0.000 2.399 351 N HA 0.111 4.847 4.740 -0.007 0.000 0.250 351 N C 0.488 175.994 175.510 -0.007 0.000 1.272 351 N CA -0.680 52.374 53.050 0.007 0.000 0.928 351 N CB 0.715 39.219 38.487 0.028 0.000 1.158 351 N HN 0.500 nan 8.380 nan 0.000 0.463 352 D N 0.305 120.698 120.400 -0.012 0.000 2.263 352 D HA -0.126 4.510 4.640 -0.007 0.000 0.208 352 D C 0.297 176.601 176.300 0.007 0.000 0.971 352 D CA 1.224 55.220 54.000 -0.006 0.000 0.867 352 D CB -0.236 40.561 40.800 -0.005 0.000 0.929 352 D HN 0.585 nan 8.370 nan 0.000 0.492 353 D N -0.425 119.981 120.400 0.009 0.000 2.491 353 D HA 0.047 4.683 4.640 -0.007 0.000 0.228 353 D C 0.007 176.312 176.300 0.009 0.000 1.183 353 D CA -0.176 53.830 54.000 0.010 0.000 0.827 353 D CB -0.258 40.546 40.800 0.005 0.000 0.989 353 D HN 0.065 nan 8.370 nan 0.000 0.494 354 Q N 0.067 119.877 119.800 0.017 0.000 2.394 354 Q HA 0.306 4.642 4.340 -0.007 0.000 0.273 354 Q C -1.151 174.846 176.000 -0.006 0.000 1.089 354 Q CA -0.977 54.839 55.803 0.021 0.000 0.812 354 Q CB 1.890 30.689 28.738 0.102 0.000 1.353 354 Q HN 0.020 nan 8.270 nan 0.000 0.438 355 D N 1.503 121.854 120.400 -0.082 0.000 2.383 355 D HA 0.320 4.956 4.640 -0.007 0.000 0.252 355 D C -0.846 175.369 176.300 -0.141 0.000 1.166 355 D CA 0.365 54.236 54.000 -0.214 0.000 0.879 355 D CB 1.025 41.449 40.800 -0.626 0.000 1.164 355 D HN 0.523 nan 8.370 nan 0.000 0.462 356 A N 2.661 125.487 122.820 0.010 0.000 2.350 356 A HA 0.655 4.971 4.320 -0.007 0.000 0.324 356 A C -0.705 177.034 177.584 0.258 0.000 1.118 356 A CA -0.670 51.431 52.037 0.108 0.000 0.783 356 A CB 1.109 20.176 19.000 0.112 0.000 1.236 356 A HN 0.485 nan 8.150 nan 0.000 0.457 357 I N 1.552 122.240 120.570 0.195 0.000 2.465 357 I HA 0.571 4.737 4.170 -0.007 0.000 0.291 357 I C -1.271 174.943 176.117 0.162 0.000 1.014 357 I CA -0.838 60.519 61.300 0.095 0.000 1.093 357 I CB 1.762 39.543 38.000 -0.364 0.000 1.267 357 I HN 0.594 nan 8.210 nan 0.000 0.431 358 L N 8.355 129.631 121.223 0.090 0.000 2.282 358 L HA 0.492 4.828 4.340 -0.007 0.000 0.288 358 L C -0.590 176.399 176.870 0.199 0.000 1.033 358 L CA -0.155 54.577 54.840 -0.180 0.000 0.807 358 L CB 1.080 42.862 42.059 -0.461 0.000 1.209 358 L HN 0.828 nan 8.230 nan 0.000 0.423 359 C N 5.279 124.743 119.300 0.274 0.000 2.619 359 C HA 0.216 4.672 4.460 -0.007 0.000 0.389 359 C C 1.228 176.217 174.990 -0.003 0.000 1.314 359 C CA -0.181 58.940 59.018 0.172 0.000 1.678 359 C CB -1.044 26.751 27.740 0.091 0.000 2.398 359 C HN 0.984 nan 8.230 nan 0.000 0.582 360 E N 3.264 123.460 120.200 -0.005 0.000 2.481 360 E HA 0.085 4.431 4.350 -0.007 0.000 0.198 360 E C 1.773 178.338 176.600 -0.058 0.000 1.027 360 E CA 0.362 56.742 56.400 -0.032 0.000 0.900 360 E CB 0.423 30.122 29.700 -0.000 0.000 0.993 360 E HN 0.902 nan 8.360 nan 0.000 0.482 361 A N 0.829 123.587 122.820 -0.104 0.000 1.855 361 A HA -0.125 4.191 4.320 -0.007 0.000 0.215 361 A C 2.162 179.697 177.584 -0.081 0.000 1.191 361 A CA 2.056 54.024 52.037 -0.114 0.000 0.613 361 A CB 0.009 18.901 19.000 -0.180 0.000 0.829 361 A HN 0.199 nan 8.150 nan 0.000 0.442 362 S N -3.498 112.156 115.700 -0.077 0.000 3.798 362 S HA -0.109 4.357 4.470 -0.007 0.000 0.227 362 S C 1.882 176.458 174.600 -0.041 0.000 1.126 362 S CA 0.833 59.003 58.200 -0.051 0.000 1.030 362 S CB -0.805 62.367 63.200 -0.047 0.000 1.189 362 S HN 1.115 nan 8.310 nan 0.000 0.464 363 C N 2.095 121.374 119.300 -0.035 0.000 2.411 363 C HA 0.195 4.651 4.460 -0.007 0.000 0.279 363 C C 1.633 176.605 174.990 -0.029 0.000 1.288 363 C CA 1.679 60.689 59.018 -0.013 0.000 1.764 363 C CB -1.689 26.064 27.740 0.021 0.000 1.974 363 C HN 0.775 nan 8.230 nan 0.000 0.498 364 Q N -0.229 119.536 119.800 -0.058 0.000 2.503 364 Q HA -0.179 4.157 4.340 -0.007 0.000 0.267 364 Q C -0.286 175.584 176.000 -0.216 0.000 1.030 364 Q CA 0.964 56.679 55.803 -0.147 0.000 1.041 364 Q CB -1.404 27.268 28.738 -0.111 0.000 1.406 364 Q HN 0.834 nan 8.270 nan 0.000 0.524 365 K N -0.223 120.118 120.400 -0.098 0.000 2.185 365 K HA 0.359 4.675 4.320 -0.007 0.000 0.271 365 K C -0.177 176.283 176.600 -0.232 0.000 1.013 365 K CA -0.179 56.020 56.287 -0.147 0.000 0.943 365 K CB 0.517 32.932 32.500 -0.141 0.000 0.998 365 K HN -0.033 nan 8.250 nan 0.000 0.468 366 F N 1.468 121.274 119.950 -0.240 0.000 2.403 366 F HA 0.463 4.987 4.527 -0.004 0.000 0.326 366 F C -0.063 175.532 175.800 -0.341 0.000 1.081 366 F CA -0.245 57.669 58.000 -0.143 0.000 1.041 366 F CB 0.807 39.671 39.000 -0.226 0.000 1.234 366 F HN 0.320 nan 8.300 nan 0.000 0.503 367 F N -0.952 119.079 119.950 0.135 0.000 2.619 367 F HA 0.320 4.844 4.527 -0.004 0.000 0.308 367 F C -0.592 175.155 175.800 -0.088 0.000 1.097 367 F CA -1.190 56.816 58.000 0.010 0.000 0.953 367 F CB 1.251 40.278 39.000 0.046 0.000 1.287 367 F HN 0.368 nan 8.300 nan 0.000 0.446 368 H N 1.834 121.004 119.070 0.166 0.000 2.964 368 H HA 0.119 4.670 4.556 -0.010 0.000 0.328 368 H C 1.312 176.615 175.328 -0.041 0.000 1.030 368 H CA 0.147 56.215 56.048 0.034 0.000 1.445 368 H CB 0.908 30.679 29.762 0.015 0.000 1.449 368 H HN 0.562 nan 8.280 nan 0.000 0.581 369 R N 3.448 123.907 120.500 -0.069 0.000 2.113 369 R HA -0.200 4.136 4.340 -0.007 0.000 0.244 369 R C 1.997 178.228 176.300 -0.114 0.000 1.142 369 R CA 1.992 57.957 56.100 -0.226 0.000 0.953 369 R CB -0.260 29.743 30.300 -0.495 0.000 0.860 369 R HN 0.827 nan 8.270 nan 0.000 0.438 370 I N 0.500 121.033 120.570 -0.061 0.000 2.264 370 I HA -0.326 3.839 4.170 -0.007 0.000 0.248 370 I C 1.844 177.962 176.117 0.002 0.000 1.111 370 I CA 1.511 62.784 61.300 -0.046 0.000 1.382 370 I CB -0.137 37.823 38.000 -0.067 0.000 1.060 370 I HN 0.428 nan 8.210 nan 0.000 0.418 371 C N 0.801 120.144 119.300 0.071 0.000 2.419 371 C HA -0.123 4.333 4.460 -0.007 0.000 0.281 371 C C 2.853 177.906 174.990 0.105 0.000 1.336 371 C CA 1.503 60.591 59.018 0.117 0.000 1.770 371 C CB -1.570 26.313 27.740 0.238 0.000 1.929 371 C HN 0.691 nan 8.230 nan 0.000 0.509 372 T N -2.469 112.118 114.554 0.055 0.000 3.023 372 T HA 0.250 4.595 4.350 -0.007 0.000 0.266 372 T C 1.645 176.368 174.700 0.038 0.000 1.093 372 T CA 1.594 63.715 62.100 0.035 0.000 1.129 372 T CB -0.243 68.550 68.868 -0.125 0.000 0.899 372 T HN 0.932 nan 8.240 nan 0.000 0.491 373 G N 1.207 110.013 108.800 0.010 0.000 2.176 373 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.253 373 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.253 373 G C -0.012 174.889 174.900 0.003 0.000 0.979 373 G CA 0.204 45.311 45.100 0.013 0.000 0.641 373 G HN 0.758 nan 8.290 nan 0.000 0.530 374 M N 2.954 122.536 119.600 -0.029 0.000 2.217 374 M HA 0.460 4.936 4.480 -0.007 0.000 0.354 374 M C 1.376 177.664 176.300 -0.020 0.000 1.225 374 M CA 0.462 55.748 55.300 -0.024 0.000 1.137 374 M CB 0.524 33.072 32.600 -0.086 0.000 1.576 374 M HN 0.502 nan 8.290 nan 0.000 0.461 375 T N 1.146 115.706 114.554 0.009 0.000 2.860 375 T HA 0.157 4.503 4.350 -0.007 0.000 0.299 375 T C 0.792 175.509 174.700 0.028 0.000 1.045 375 T CA -0.446 61.660 62.100 0.010 0.000 1.071 375 T CB 0.725 69.604 68.868 0.019 0.000 0.985 375 T HN 0.800 nan 8.240 nan 0.000 0.537 376 E N 0.899 121.109 120.200 0.016 0.000 2.118 376 E HA -0.133 4.213 4.350 -0.007 0.000 0.195 376 E C 2.195 178.855 176.600 0.099 0.000 0.992 376 E CA 1.625 58.053 56.400 0.046 0.000 0.804 376 E CB -0.403 29.307 29.700 0.017 0.000 0.741 376 E HN 0.766 nan 8.360 nan 0.000 0.458 377 T N 1.023 115.614 114.554 0.061 0.000 2.737 377 T HA -0.122 4.224 4.350 -0.007 0.000 0.265 377 T C 2.063 176.798 174.700 0.058 0.000 1.038 377 T CA 1.198 63.331 62.100 0.054 0.000 1.144 377 T CB -0.231 68.657 68.868 0.033 0.000 0.866 377 T HN 0.255 nan 8.240 nan 0.000 0.434 378 A N 0.667 123.523 122.820 0.059 0.000 1.908 378 A HA -0.139 4.177 4.320 -0.007 0.000 0.218 378 A C 2.101 179.723 177.584 0.064 0.000 1.181 378 A CA 1.722 53.791 52.037 0.053 0.000 0.627 378 A CB -1.091 17.939 19.000 0.051 0.000 0.818 378 A HN 0.600 nan 8.150 nan 0.000 0.445 379 Y N 0.792 121.066 120.300 -0.043 0.000 2.145 379 Y HA -0.086 4.461 4.550 -0.006 0.000 0.286 379 Y C 2.464 178.346 175.900 -0.030 0.000 1.145 379 Y CA 1.559 59.624 58.100 -0.059 0.000 1.148 379 Y CB -0.792 37.623 38.460 -0.074 0.000 0.981 379 Y HN 0.229 nan 8.280 nan 0.000 0.507 380 G N 0.348 109.179 108.800 0.052 0.000 2.440 380 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.218 380 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.218 380 G C 1.656 176.509 174.900 -0.077 0.000 1.154 380 G CA 1.332 46.415 45.100 -0.028 0.000 0.767 380 G HN 0.462 nan 8.290 nan 0.000 0.552 381 L N -0.609 120.590 121.223 -0.041 0.000 2.109 381 L HA 0.066 4.402 4.340 -0.007 0.000 0.207 381 L C 2.668 179.502 176.870 -0.060 0.000 1.086 381 L CA 0.228 55.045 54.840 -0.037 0.000 0.760 381 L CB -0.373 41.680 42.059 -0.010 0.000 0.910 381 L HN 0.190 nan 8.230 nan 0.000 0.437 382 L N 0.052 121.226 121.223 -0.082 0.000 2.027 382 L HA -0.171 4.164 4.340 -0.007 0.000 0.206 382 L C 2.774 179.567 176.870 -0.128 0.000 1.074 382 L CA 2.439 57.231 54.840 -0.079 0.000 0.745 382 L CB -0.749 41.272 42.059 -0.062 0.000 0.898 382 L HN 0.413 nan 8.230 nan 0.000 0.433 383 T N -3.267 111.134 114.554 -0.256 0.000 2.915 383 T HA -0.074 4.272 4.350 -0.007 0.000 0.269 383 T C 1.774 176.393 174.700 -0.135 0.000 1.071 383 T CA 0.871 62.815 62.100 -0.260 0.000 1.132 383 T CB -0.704 67.875 68.868 -0.482 0.000 0.878 383 T HN 0.325 nan 8.240 nan 0.000 0.479 384 A N 1.047 123.803 122.820 -0.107 0.000 2.119 384 A HA 0.132 4.448 4.320 -0.007 0.000 0.216 384 A C 1.183 178.743 177.584 -0.040 0.000 1.152 384 A CA 0.270 52.271 52.037 -0.060 0.000 0.708 384 A CB -0.066 18.907 19.000 -0.045 0.000 0.805 384 A HN 0.428 nan 8.150 nan 0.000 0.460 385 E N 0.133 120.310 120.200 -0.039 0.000 2.089 385 E HA 0.452 4.798 4.350 -0.007 0.000 0.284 385 E C 0.944 177.534 176.600 -0.016 0.000 1.023 385 E CA 0.327 56.713 56.400 -0.022 0.000 0.819 385 E CB 1.281 30.971 29.700 -0.016 0.000 1.076 385 E HN 0.275 nan 8.360 nan 0.000 0.396 386 A N 3.134 125.946 122.820 -0.012 0.000 1.978 386 A HA -0.178 4.138 4.320 -0.007 0.000 0.220 386 A C 1.903 179.485 177.584 -0.003 0.000 1.170 386 A CA 1.919 53.952 52.037 -0.007 0.000 0.636 386 A CB -0.136 18.860 19.000 -0.006 0.000 0.810 386 A HN 0.503 nan 8.150 nan 0.000 0.448 387 S N -1.370 114.328 115.700 -0.003 0.000 2.605 387 S HA 0.594 5.060 4.470 -0.007 0.000 0.217 387 S C 0.522 175.122 174.600 0.001 0.000 0.958 387 S CA 0.258 58.458 58.200 -0.001 0.000 0.919 387 S CB -0.336 62.863 63.200 -0.002 0.000 0.780 387 S HN 0.900 nan 8.310 nan 0.000 0.507 388 A N 1.313 124.135 122.820 0.003 0.000 2.350 388 A HA 0.820 5.136 4.320 -0.007 0.000 0.324 388 A C -0.185 177.413 177.584 0.023 0.000 1.118 388 A CA -0.582 51.462 52.037 0.012 0.000 0.783 388 A CB 1.658 20.665 19.000 0.012 0.000 1.236 388 A HN 1.073 nan 8.150 nan 0.000 0.457 389 V N -1.530 118.407 119.914 0.038 0.000 3.160 389 V HA 0.886 5.002 4.120 -0.007 0.000 0.310 389 V C -0.973 175.199 176.094 0.129 0.000 1.181 389 V CA -1.049 61.293 62.300 0.069 0.000 1.047 389 V CB 1.426 33.272 31.823 0.038 0.000 1.068 389 V HN 1.179 nan 8.190 nan 0.000 0.441 390 W N 0.793 122.062 121.300 -0.052 0.000 2.570 390 W HA 0.859 5.515 4.660 -0.007 0.000 0.337 390 W C 0.083 176.556 176.519 -0.077 0.000 1.067 390 W CA -0.178 57.131 57.345 -0.060 0.000 1.229 390 W CB 1.898 31.326 29.460 -0.053 0.000 1.355 390 W HN 1.087 nan 8.180 nan 0.000 0.555 391 G N 3.269 111.506 108.800 -0.939 0.000 2.590 391 G HA2 0.456 4.412 3.960 -0.007 0.000 0.310 391 G HA3 0.456 4.412 3.960 -0.007 0.000 0.310 391 G C -0.545 173.355 174.900 -1.666 0.000 1.347 391 G CA -0.765 43.734 45.100 -1.002 0.000 0.963 391 G HN 1.071 nan 8.290 nan 0.000 0.494 392 C N 1.925 120.348 119.300 -1.461 0.000 2.692 392 C HA 0.176 4.631 4.460 -0.007 0.000 0.409 392 C C 1.338 175.989 174.990 -0.565 0.000 1.284 392 C CA -0.281 58.075 59.018 -1.104 0.000 1.909 392 C CB 0.648 28.076 27.740 -0.521 0.000 2.713 392 C HN 0.716 nan 8.230 nan 0.000 0.649 393 D N 1.424 121.620 120.400 -0.339 0.000 2.218 393 D HA -0.062 4.574 4.640 -0.007 0.000 0.204 393 D C 2.177 178.405 176.300 -0.120 0.000 0.976 393 D CA 1.814 55.711 54.000 -0.173 0.000 0.853 393 D CB -0.151 40.608 40.800 -0.069 0.000 0.939 393 D HN 0.858 nan 8.370 nan 0.000 0.481 394 T N -0.307 114.189 114.554 -0.097 0.000 2.698 394 T HA -0.124 4.222 4.350 -0.007 0.000 0.260 394 T C 2.272 176.921 174.700 -0.084 0.000 1.044 394 T CA 0.848 62.916 62.100 -0.053 0.000 1.149 394 T CB -0.638 68.230 68.868 0.000 0.000 0.864 394 T HN 0.225 nan 8.240 nan 0.000 0.419 395 C N 1.553 120.779 119.300 -0.123 0.000 2.413 395 C HA -0.022 4.434 4.460 -0.007 0.000 0.277 395 C C 2.832 177.738 174.990 -0.140 0.000 1.265 395 C CA 0.557 59.496 59.018 -0.130 0.000 1.752 395 C CB -1.088 26.552 27.740 -0.167 0.000 1.998 395 C HN 0.481 nan 8.230 nan 0.000 0.489 396 M N 0.619 120.112 119.600 -0.177 0.000 2.254 396 M HA 0.073 4.548 4.480 -0.007 0.000 0.265 396 M C 1.413 177.654 176.300 -0.099 0.000 1.066 396 M CA 0.946 56.154 55.300 -0.153 0.000 1.123 396 M CB -1.592 30.896 32.600 -0.187 0.000 1.388 396 M HN 0.386 nan 8.290 nan 0.000 0.425 397 A N 0.000 122.770 122.820 -0.083 0.000 2.254 397 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 397 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 397 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486