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 2vpd_1_C DATA FIRST_RESID 332 DATA SEQUENCE MGHSSSDPVY PCGICTNEVN DDQDAILCEA SCQKWFHRIC 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 0.000 176.329 176.300 0.048 0.000 1.140 332 M CA 0.000 55.338 55.300 0.063 0.000 0.988 332 M CB 0.000 32.628 32.600 0.047 0.000 1.302 333 G N 1.097 109.937 108.800 0.067 0.000 2.576 333 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 333 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 333 G C -2.213 172.724 174.900 0.062 0.000 1.442 333 G CA -0.503 44.597 45.100 0.000 0.000 0.792 333 G HN 0.604 nan 8.290 nan 0.000 0.491 334 H N -1.476 117.629 119.070 0.059 0.000 2.569 334 H HA 0.865 5.421 4.556 0.001 0.000 0.357 334 H C -0.347 175.002 175.328 0.034 0.000 1.153 334 H CA -0.851 55.225 56.048 0.047 0.000 1.193 334 H CB 2.095 31.873 29.762 0.026 0.000 1.602 334 H HN 0.612 nan 8.280 nan 0.000 0.523 335 S N 0.912 116.741 115.700 0.215 0.000 2.564 335 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 335 S C 0.588 175.249 174.600 0.101 0.000 1.124 335 S CA -0.248 58.037 58.200 0.141 0.000 0.869 335 S CB 1.024 64.274 63.200 0.083 0.000 1.105 335 S HN 0.945 nan 8.310 nan 0.000 0.472 336 S N 2.337 118.078 115.700 0.069 0.000 2.595 336 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 336 S C 1.427 176.033 174.600 0.010 0.000 0.974 336 S CA 0.953 59.168 58.200 0.025 0.000 0.942 336 S CB -0.321 62.888 63.200 0.016 0.000 0.766 336 S HN 0.496 nan 8.310 nan 0.000 0.536 337 S N 1.991 117.707 115.700 0.025 0.000 2.406 337 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 337 S C 0.365 174.969 174.600 0.007 0.000 1.030 337 S CA 0.159 58.369 58.200 0.017 0.000 0.958 337 S CB -0.303 62.917 63.200 0.033 0.000 0.811 337 S HN 0.740 nan 8.310 nan 0.000 0.489 338 D N 3.539 123.956 120.400 0.028 0.000 2.425 338 D HA 0.168 4.808 4.640 -0.000 0.000 0.247 338 D C -2.230 174.005 176.300 -0.109 0.000 1.147 338 D CA -0.879 53.134 54.000 0.021 0.000 0.879 338 D CB 0.133 41.009 40.800 0.128 0.000 1.179 338 D HN 0.228 nan 8.370 nan 0.000 0.456 339 P HA 0.136 nan 4.420 nan 0.000 0.278 339 P C -0.245 176.730 177.300 -0.542 0.000 1.266 339 P CA -0.693 62.177 63.100 -0.383 0.000 0.807 339 P CB 0.843 32.279 31.700 -0.439 0.000 1.094 340 V N 1.483 121.168 119.914 -0.381 0.000 2.555 340 V HA 0.032 4.152 4.120 -0.000 0.000 0.286 340 V C -0.026 175.844 176.094 -0.374 0.000 1.044 340 V CA 0.271 62.381 62.300 -0.317 0.000 1.026 340 V CB -0.915 30.801 31.823 -0.179 0.000 0.981 340 V HN 0.364 nan 8.190 nan 0.000 0.480 341 Y N 6.203 126.425 120.300 -0.130 0.000 2.387 341 Y HA 0.451 5.001 4.550 -0.001 0.000 0.330 341 Y C -1.809 174.055 175.900 -0.060 0.000 1.133 341 Y CA -2.684 55.378 58.100 -0.063 0.000 1.152 341 Y CB 1.234 39.696 38.460 0.004 0.000 1.215 341 Y HN 0.442 nan 8.280 nan 0.000 0.466 342 P HA 0.026 nan 4.420 nan 0.000 0.275 342 P C -0.301 177.000 177.300 0.002 0.000 1.227 342 P CA -0.404 62.731 63.100 0.059 0.000 0.781 342 P CB 0.886 32.617 31.700 0.053 0.000 0.906 343 C N 3.127 122.412 119.300 -0.025 0.000 2.634 343 C HA 0.271 4.731 4.460 -0.000 0.000 0.418 343 C C 2.337 177.207 174.990 -0.201 0.000 1.373 343 C CA 0.779 59.728 59.018 -0.115 0.000 1.756 343 C CB -1.250 26.547 27.740 0.095 0.000 2.589 343 C HN 0.819 nan 8.230 nan 0.000 0.602 344 G N 4.335 112.729 108.800 -0.677 0.000 2.559 344 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.216 344 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.216 344 G C 1.075 176.000 174.900 0.041 0.000 1.126 344 G CA 0.948 45.681 45.100 -0.613 0.000 0.778 344 G HN 0.844 nan 8.290 nan 0.000 0.543 345 I N -0.138 120.555 120.570 0.205 0.000 3.196 345 I HA -0.001 4.169 4.170 -0.000 0.000 0.248 345 I C 2.591 178.809 176.117 0.170 0.000 1.105 345 I CA 0.593 62.064 61.300 0.285 0.000 1.482 345 I CB 0.089 38.316 38.000 0.378 0.000 1.400 345 I HN 0.256 nan 8.210 nan 0.000 0.464 346 C N -0.083 119.319 119.300 0.171 0.000 2.697 346 C HA 0.229 4.689 4.460 -0.000 0.000 0.267 346 C C 1.983 177.029 174.990 0.094 0.000 1.278 346 C CA 0.221 59.312 59.018 0.120 0.000 1.708 346 C CB -1.188 26.619 27.740 0.112 0.000 1.860 346 C HN 0.774 nan 8.230 nan 0.000 0.589 347 T N -1.957 112.649 114.554 0.087 0.000 8.089 347 T HA -0.308 4.042 4.350 -0.000 0.000 0.315 347 T C -0.174 174.567 174.700 0.068 0.000 2.025 347 T CA 1.755 63.890 62.100 0.059 0.000 3.021 347 T CB -3.018 65.877 68.868 0.046 0.000 2.356 347 T HN 0.823 nan 8.240 nan 0.000 1.220 348 N N 1.582 120.343 118.700 0.103 0.000 2.381 348 N HA 0.441 5.181 4.740 -0.000 0.000 0.254 348 N C -0.018 175.579 175.510 0.146 0.000 1.264 348 N CA -0.413 52.704 53.050 0.110 0.000 0.942 348 N CB 0.390 38.939 38.487 0.103 0.000 1.190 348 N HN 0.526 nan 8.380 nan 0.000 0.495 349 E N -0.010 120.254 120.200 0.106 0.000 2.373 349 E HA 0.139 4.489 4.350 -0.000 0.000 0.267 349 E C -0.835 175.815 176.600 0.083 0.000 1.032 349 E CA -0.256 56.179 56.400 0.060 0.000 0.889 349 E CB 0.942 30.650 29.700 0.014 0.000 0.984 349 E HN 0.158 nan 8.360 nan 0.000 0.425 350 V N 3.855 123.733 119.914 -0.060 0.000 2.318 350 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 350 V C -0.159 175.855 176.094 -0.133 0.000 1.030 350 V CA -0.434 61.749 62.300 -0.196 0.000 0.844 350 V CB 0.380 32.029 31.823 -0.291 0.000 1.015 350 V HN 0.619 nan 8.190 nan 0.000 0.460 351 N N 2.658 121.328 118.700 -0.050 0.000 2.518 351 N HA 0.344 5.084 4.740 -0.000 0.000 0.284 351 N C 0.554 176.019 175.510 -0.075 0.000 1.230 351 N CA -0.863 52.148 53.050 -0.064 0.000 0.941 351 N CB 1.090 39.563 38.487 -0.023 0.000 1.219 351 N HN 0.441 nan 8.380 nan 0.000 0.560 352 D N 0.554 120.906 120.400 -0.081 0.000 2.092 352 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 352 D C 1.095 177.369 176.300 -0.044 0.000 0.994 352 D CA 1.352 55.307 54.000 -0.075 0.000 0.828 352 D CB -0.387 40.365 40.800 -0.080 0.000 0.963 352 D HN 0.647 nan 8.370 nan 0.000 0.450 353 D N 0.605 120.985 120.400 -0.033 0.000 2.311 353 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 353 D C 0.448 176.737 176.300 -0.018 0.000 0.972 353 D CA 0.696 54.682 54.000 -0.023 0.000 0.887 353 D CB -0.390 40.397 40.800 -0.021 0.000 0.915 353 D HN 0.348 nan 8.370 nan 0.000 0.497 354 Q N 0.329 120.124 119.800 -0.008 0.000 2.226 354 Q HA 0.267 4.607 4.340 -0.000 0.000 0.256 354 Q C -0.869 175.119 176.000 -0.020 0.000 0.962 354 Q CA -0.863 54.946 55.803 0.010 0.000 0.887 354 Q CB 1.296 30.101 28.738 0.111 0.000 1.282 354 Q HN -0.044 nan 8.270 nan 0.000 0.449 355 D N 1.798 122.141 120.400 -0.095 0.000 2.367 355 D HA 0.212 4.851 4.640 -0.000 0.000 0.255 355 D C -0.671 175.583 176.300 -0.077 0.000 1.300 355 D CA 0.237 54.081 54.000 -0.260 0.000 0.959 355 D CB 0.390 40.739 40.800 -0.751 0.000 1.064 355 D HN 0.490 nan 8.370 nan 0.000 0.509 356 A N 3.055 125.960 122.820 0.141 0.000 2.310 356 A HA 0.677 4.997 4.320 -0.000 0.000 0.299 356 A C -0.112 177.795 177.584 0.537 0.000 1.147 356 A CA -0.553 51.652 52.037 0.281 0.000 0.818 356 A CB 0.681 19.757 19.000 0.126 0.000 1.096 356 A HN 0.606 nan 8.150 nan 0.000 0.495 357 I N 1.516 122.397 120.570 0.518 0.000 2.692 357 I HA 0.447 4.616 4.170 -0.000 0.000 0.293 357 I C -1.659 174.564 176.117 0.176 0.000 1.200 357 I CA -0.757 60.719 61.300 0.294 0.000 1.036 357 I CB 1.903 39.879 38.000 -0.040 0.000 1.258 357 I HN 0.650 nan 8.210 nan 0.000 0.421 358 L N 8.060 129.183 121.223 -0.168 0.000 2.295 358 L HA 0.513 4.853 4.340 -0.000 0.000 0.285 358 L C -0.565 176.352 176.870 0.077 0.000 1.035 358 L CA -0.132 54.418 54.840 -0.483 0.000 0.806 358 L CB 1.263 42.611 42.059 -1.185 0.000 1.214 358 L HN 0.788 nan 8.230 nan 0.000 0.426 359 C N 5.438 124.856 119.300 0.197 0.000 2.610 359 C HA 0.247 4.707 4.460 -0.000 0.000 0.382 359 C C 1.030 175.964 174.990 -0.093 0.000 1.287 359 C CA -0.253 58.802 59.018 0.061 0.000 1.640 359 C CB -1.200 26.588 27.740 0.079 0.000 2.335 359 C HN 0.947 nan 8.230 nan 0.000 0.577 360 E N 3.552 123.682 120.200 -0.117 0.000 2.558 360 E HA 0.132 4.481 4.350 -0.000 0.000 0.205 360 E C 1.463 177.988 176.600 -0.126 0.000 1.006 360 E CA 0.177 56.509 56.400 -0.114 0.000 0.961 360 E CB 0.503 30.154 29.700 -0.083 0.000 1.044 360 E HN 0.876 nan 8.360 nan 0.000 0.465 361 A N 0.692 123.407 122.820 -0.174 0.000 1.903 361 A HA 0.020 4.340 4.320 -0.000 0.000 0.213 361 A C 2.015 179.526 177.584 -0.121 0.000 1.185 361 A CA 1.590 53.527 52.037 -0.167 0.000 0.628 361 A CB 0.324 19.182 19.000 -0.236 0.000 0.830 361 A HN 0.196 nan 8.150 nan 0.000 0.446 362 S N -3.055 112.578 115.700 -0.111 0.000 6.091 362 S HA -0.134 4.336 4.470 -0.000 0.000 0.111 362 S C 1.847 176.410 174.600 -0.062 0.000 1.151 362 S CA 0.913 59.066 58.200 -0.078 0.000 1.412 362 S CB -0.844 62.313 63.200 -0.071 0.000 2.012 362 S HN 1.119 nan 8.310 nan 0.000 0.574 363 C N 3.328 122.599 119.300 -0.049 0.000 2.410 363 C HA 0.226 4.686 4.460 -0.000 0.000 0.281 363 C C 1.248 176.216 174.990 -0.037 0.000 1.318 363 C CA 1.326 60.331 59.018 -0.021 0.000 1.776 363 C CB -1.494 26.258 27.740 0.020 0.000 1.942 363 C HN 0.702 nan 8.230 nan 0.000 0.508 364 Q N 0.197 119.961 119.800 -0.060 0.000 2.494 364 Q HA -0.174 4.166 4.340 -0.000 0.000 0.272 364 Q C -0.323 175.564 176.000 -0.190 0.000 1.145 364 Q CA 1.331 57.054 55.803 -0.133 0.000 0.943 364 Q CB -1.526 27.135 28.738 -0.129 0.000 1.338 364 Q HN 0.829 nan 8.270 nan 0.000 0.492 365 K N -0.692 119.655 120.400 -0.089 0.000 2.090 365 K HA 0.464 4.784 4.320 -0.000 0.000 0.249 365 K C 0.017 176.476 176.600 -0.236 0.000 0.995 365 K CA -0.431 55.748 56.287 -0.180 0.000 0.914 365 K CB 0.621 32.992 32.500 -0.215 0.000 1.057 365 K HN -0.000 nan 8.250 nan 0.000 0.462 366 W N 1.063 122.198 121.300 -0.275 0.000 2.449 366 W HA 0.400 5.060 4.660 -0.001 0.000 0.331 366 W C -0.466 175.814 176.519 -0.398 0.000 1.119 366 W CA -0.215 57.036 57.345 -0.156 0.000 1.240 366 W CB 0.676 30.065 29.460 -0.118 0.000 1.251 366 W HN 0.341 nan 8.180 nan 0.000 0.576 367 F N -0.078 120.017 119.950 0.241 0.000 2.613 367 F HA 0.317 4.843 4.527 -0.001 0.000 0.314 367 F C -0.137 175.634 175.800 -0.048 0.000 1.075 367 F CA -1.327 56.720 58.000 0.078 0.000 0.945 367 F CB 1.407 40.461 39.000 0.090 0.000 1.310 367 F HN 0.171 nan 8.300 nan 0.000 0.467 368 H N 0.543 119.757 119.070 0.240 0.000 2.582 368 H HA 0.279 4.835 4.556 -0.000 0.000 0.345 368 H C 1.125 176.460 175.328 0.012 0.000 1.104 368 H CA -0.251 55.850 56.048 0.089 0.000 1.390 368 H CB 1.227 31.019 29.762 0.050 0.000 1.461 368 H HN 0.550 nan 8.280 nan 0.000 0.551 369 R N 2.782 123.292 120.500 0.015 0.000 2.082 369 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 369 R C 1.814 178.085 176.300 -0.049 0.000 1.136 369 R CA 2.289 58.319 56.100 -0.117 0.000 0.935 369 R CB -0.417 29.683 30.300 -0.333 0.000 0.842 369 R HN 0.861 nan 8.270 nan 0.000 0.430 370 I N -1.215 119.341 120.570 -0.025 0.000 2.530 370 I HA -0.224 3.946 4.170 -0.000 0.000 0.257 370 I C 1.909 178.036 176.117 0.018 0.000 1.179 370 I CA 1.249 62.537 61.300 -0.021 0.000 1.440 370 I CB -0.531 37.441 38.000 -0.047 0.000 1.087 370 I HN 0.152 nan 8.210 nan 0.000 0.440 371 C N 1.627 120.975 119.300 0.080 0.000 2.468 371 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 371 C C 2.936 177.992 174.990 0.110 0.000 1.400 371 C CA 1.361 60.452 59.018 0.120 0.000 1.770 371 C CB -1.256 26.628 27.740 0.241 0.000 1.905 371 C HN 0.739 nan 8.230 nan 0.000 0.519 372 T N -3.248 111.343 114.554 0.062 0.000 3.051 372 T HA 0.308 4.658 4.350 -0.000 0.000 0.255 372 T C 1.573 176.297 174.700 0.041 0.000 1.085 372 T CA 1.249 63.372 62.100 0.039 0.000 1.109 372 T CB -0.016 68.794 68.868 -0.097 0.000 0.921 372 T HN 0.792 nan 8.240 nan 0.000 0.488 373 G N 1.539 110.350 108.800 0.019 0.000 2.132 373 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 373 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 373 G C -0.071 174.839 174.900 0.015 0.000 0.989 373 G CA 0.190 45.302 45.100 0.021 0.000 0.676 373 G HN 0.744 nan 8.290 nan 0.000 0.522 374 M N 2.530 122.125 119.600 -0.009 0.000 2.228 374 M HA 0.469 4.949 4.480 -0.000 0.000 0.351 374 M C 1.461 177.763 176.300 0.003 0.000 1.233 374 M CA 0.524 55.821 55.300 -0.005 0.000 1.129 374 M CB 0.543 33.108 32.600 -0.057 0.000 1.604 374 M HN 0.552 nan 8.290 nan 0.000 0.457 375 T N 1.061 115.629 114.554 0.024 0.000 2.788 375 T HA 0.192 4.542 4.350 -0.000 0.000 0.287 375 T C 0.772 175.496 174.700 0.040 0.000 1.007 375 T CA -0.416 61.698 62.100 0.023 0.000 1.005 375 T CB 0.670 69.554 68.868 0.028 0.000 1.012 375 T HN 0.789 nan 8.240 nan 0.000 0.530 376 E N 0.596 120.812 120.200 0.027 0.000 2.072 376 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 376 E C 2.316 178.971 176.600 0.092 0.000 0.985 376 E CA 1.492 57.919 56.400 0.045 0.000 0.801 376 E CB -0.686 29.023 29.700 0.014 0.000 0.750 376 E HN 0.780 nan 8.360 nan 0.000 0.452 377 T N 1.927 116.517 114.554 0.060 0.000 2.580 377 T HA -0.258 4.091 4.350 -0.000 0.000 0.265 377 T C 2.144 176.882 174.700 0.064 0.000 1.063 377 T CA 1.786 63.919 62.100 0.055 0.000 1.170 377 T CB -0.520 68.370 68.868 0.036 0.000 0.863 377 T HN 0.306 nan 8.240 nan 0.000 0.418 378 A N 0.819 123.677 122.820 0.063 0.000 1.859 378 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 378 A C 2.112 179.735 177.584 0.063 0.000 1.198 378 A CA 2.265 54.336 52.037 0.056 0.000 0.629 378 A CB -1.447 17.587 19.000 0.056 0.000 0.830 378 A HN 0.623 nan 8.150 nan 0.000 0.446 379 Y N 0.808 121.088 120.300 -0.034 0.000 2.139 379 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 379 Y C 2.454 178.345 175.900 -0.016 0.000 1.179 379 Y CA 1.798 59.870 58.100 -0.046 0.000 1.161 379 Y CB -0.751 37.675 38.460 -0.058 0.000 0.970 379 Y HN 0.263 nan 8.280 nan 0.000 0.511 380 G N 0.293 109.175 108.800 0.137 0.000 2.480 380 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.216 380 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.216 380 G C 1.594 176.473 174.900 -0.035 0.000 1.200 380 G CA 1.494 46.631 45.100 0.063 0.000 0.782 380 G HN 0.460 nan 8.290 nan 0.000 0.554 381 L N -0.405 120.808 121.223 -0.017 0.000 2.093 381 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 381 L C 2.723 179.563 176.870 -0.051 0.000 1.085 381 L CA 0.229 55.055 54.840 -0.023 0.000 0.755 381 L CB -0.509 41.549 42.059 -0.002 0.000 0.904 381 L HN 0.162 nan 8.230 nan 0.000 0.435 382 L N 0.186 121.362 121.223 -0.079 0.000 2.046 382 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 382 L C 2.734 179.531 176.870 -0.122 0.000 1.077 382 L CA 2.368 57.158 54.840 -0.083 0.000 0.747 382 L CB -0.606 41.403 42.059 -0.083 0.000 0.896 382 L HN 0.404 nan 8.230 nan 0.000 0.432 383 T N -3.572 110.845 114.554 -0.229 0.000 2.985 383 T HA 0.028 4.378 4.350 -0.000 0.000 0.266 383 T C 1.865 176.504 174.700 -0.101 0.000 1.076 383 T CA 0.666 62.642 62.100 -0.207 0.000 1.135 383 T CB -0.619 68.032 68.868 -0.361 0.000 0.890 383 T HN 0.308 nan 8.240 nan 0.000 0.480 384 A N 1.369 124.140 122.820 -0.081 0.000 1.930 384 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 384 A C 1.422 178.991 177.584 -0.025 0.000 1.175 384 A CA 0.780 52.794 52.037 -0.037 0.000 0.627 384 A CB -0.449 18.537 19.000 -0.024 0.000 0.815 384 A HN 0.480 nan 8.150 nan 0.000 0.443 385 E N 0.084 120.266 120.200 -0.029 0.000 2.180 385 E HA 0.541 4.891 4.350 -0.000 0.000 0.283 385 E C 0.870 177.462 176.600 -0.013 0.000 1.061 385 E CA 0.367 56.757 56.400 -0.016 0.000 0.861 385 E CB 0.908 30.600 29.700 -0.013 0.000 1.056 385 E HN 0.242 nan 8.360 nan 0.000 0.407 386 A N 3.417 126.232 122.820 -0.008 0.000 1.978 386 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 386 A C 1.770 179.350 177.584 -0.006 0.000 1.170 386 A CA 1.852 53.886 52.037 -0.006 0.000 0.636 386 A CB -0.388 18.611 19.000 -0.003 0.000 0.810 386 A HN 0.612 nan 8.150 nan 0.000 0.448 387 S N -1.571 114.126 115.700 -0.006 0.000 2.577 387 S HA 0.620 5.090 4.470 -0.000 0.000 0.219 387 S C 0.498 175.095 174.600 -0.006 0.000 0.962 387 S CA 0.206 58.402 58.200 -0.006 0.000 0.921 387 S CB -0.177 63.020 63.200 -0.006 0.000 0.789 387 S HN 0.880 nan 8.310 nan 0.000 0.497 388 A N 1.497 124.315 122.820 -0.005 0.000 2.342 388 A HA 0.825 5.145 4.320 -0.000 0.000 0.323 388 A C -0.177 177.411 177.584 0.008 0.000 1.125 388 A CA -0.663 51.375 52.037 0.001 0.000 0.785 388 A CB 1.553 20.555 19.000 0.003 0.000 1.221 388 A HN 0.991 nan 8.150 nan 0.000 0.463 389 V N -1.665 118.261 119.914 0.019 0.000 3.167 389 V HA 0.885 5.004 4.120 -0.000 0.000 0.310 389 V C -0.989 175.165 176.094 0.100 0.000 1.207 389 V CA -1.054 61.271 62.300 0.042 0.000 1.059 389 V CB 1.418 33.243 31.823 0.004 0.000 1.079 389 V HN 1.141 nan 8.190 nan 0.000 0.446 390 W N 0.475 121.725 121.300 -0.084 0.000 2.627 390 W HA 0.863 5.522 4.660 -0.001 0.000 0.339 390 W C 0.049 176.508 176.519 -0.101 0.000 1.058 390 W CA -0.226 57.068 57.345 -0.085 0.000 1.223 390 W CB 1.965 31.378 29.460 -0.079 0.000 1.389 390 W HN 1.094 nan 8.180 nan 0.000 0.541 391 G N 3.273 111.334 108.800 -1.232 0.000 2.590 391 G HA2 0.484 4.443 3.960 -0.000 0.000 0.310 391 G HA3 0.484 4.443 3.960 -0.000 0.000 0.310 391 G C -0.565 173.211 174.900 -1.873 0.000 1.347 391 G CA -0.708 43.676 45.100 -1.194 0.000 0.963 391 G HN 1.016 nan 8.290 nan 0.000 0.494 392 C N 1.690 120.025 119.300 -1.607 0.000 2.705 392 C HA 0.375 4.834 4.460 -0.000 0.000 0.365 392 C C 1.322 175.978 174.990 -0.558 0.000 1.353 392 C CA -0.376 57.929 59.018 -1.189 0.000 2.339 392 C CB 1.015 28.301 27.740 -0.756 0.000 2.576 392 C HN 0.708 nan 8.230 nan 0.000 0.716 393 D N 0.817 121.039 120.400 -0.298 0.000 2.149 393 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 393 D C 2.225 178.454 176.300 -0.118 0.000 0.972 393 D CA 1.972 55.877 54.000 -0.159 0.000 0.835 393 D CB -0.703 40.061 40.800 -0.060 0.000 0.966 393 D HN 0.848 nan 8.370 nan 0.000 0.476 394 T N 0.271 114.772 114.554 -0.088 0.000 2.746 394 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 394 T C 2.332 176.985 174.700 -0.078 0.000 1.039 394 T CA 0.957 63.027 62.100 -0.050 0.000 1.142 394 T CB -0.709 68.158 68.868 -0.002 0.000 0.866 394 T HN 0.217 nan 8.240 nan 0.000 0.444 395 C N 1.064 120.290 119.300 -0.124 0.000 2.450 395 C HA 0.117 4.577 4.460 -0.000 0.000 0.279 395 C C 2.816 177.717 174.990 -0.148 0.000 1.335 395 C CA 0.169 59.105 59.018 -0.136 0.000 1.749 395 C CB -1.039 26.595 27.740 -0.177 0.000 1.963 395 C HN 0.456 nan 8.230 nan 0.000 0.501 396 M N 1.280 120.770 119.600 -0.183 0.000 2.074 396 M HA 0.103 4.583 4.480 -0.000 0.000 0.258 396 M C 1.528 177.766 176.300 -0.103 0.000 1.083 396 M CA 1.376 56.580 55.300 -0.160 0.000 1.128 396 M CB -1.787 30.697 32.600 -0.193 0.000 1.301 396 M HN 0.328 nan 8.290 nan 0.000 0.417 397 A N 0.000 122.768 122.820 -0.086 0.000 2.254 397 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 397 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 397 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 397 A HN 0.000 nan 8.150 nan 0.000 0.486