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 2dx8_1_B DATA FIRST_RESID 337 DATA SEQUENCE PVYPCGICTN EVNDDQDAIL CEASCQKWFH RICTGMTETA YGLLTAEASA DATA SEQUENCE VWGCDTCMAD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P C 0.000 177.114 177.300 -0.309 0.000 1.155 337 P CA 0.000 63.004 63.100 -0.160 0.000 0.800 337 P CB 0.000 31.616 31.700 -0.139 0.000 0.726 338 V N 3.517 123.257 119.914 -0.291 0.000 2.529 338 V HA 0.139 4.259 4.120 0.000 0.000 0.292 338 V C -0.699 175.090 176.094 -0.508 0.000 1.028 338 V CA 0.362 62.500 62.300 -0.269 0.000 1.074 338 V CB -0.220 31.521 31.823 -0.137 0.000 0.958 338 V HN 0.418 nan 8.190 nan 0.000 0.481 339 Y N 7.959 128.237 120.300 -0.036 0.000 2.593 339 Y HA 0.425 4.975 4.550 0.000 0.000 0.331 339 Y C -1.995 173.880 175.900 -0.040 0.000 0.986 339 Y CA -2.737 55.351 58.100 -0.021 0.000 1.262 339 Y CB 1.034 39.462 38.460 -0.053 0.000 1.098 339 Y HN 0.557 nan 8.280 nan 0.000 0.506 340 P HA 0.043 nan 4.420 nan 0.000 0.281 340 P C -0.111 177.162 177.300 -0.046 0.000 1.252 340 P CA -0.565 62.537 63.100 0.003 0.000 0.778 340 P CB 0.805 32.495 31.700 -0.015 0.000 0.895 341 C N 3.727 122.974 119.300 -0.088 0.000 2.590 341 C HA 0.209 4.669 4.460 0.000 0.000 0.411 341 C C 2.181 177.007 174.990 -0.274 0.000 1.420 341 C CA 0.770 59.671 59.018 -0.195 0.000 1.643 341 C CB -1.639 26.063 27.740 -0.065 0.000 2.528 341 C HN 0.843 nan 8.230 nan 0.000 0.606 342 G N 4.758 113.126 108.800 -0.720 0.000 2.708 342 G HA2 0.001 3.961 3.960 0.000 0.000 0.210 342 G HA3 0.001 3.961 3.960 0.000 0.000 0.210 342 G C 1.027 175.840 174.900 -0.144 0.000 1.141 342 G CA 0.652 45.392 45.100 -0.599 0.000 0.788 342 G HN 0.875 nan 8.290 nan 0.000 0.531 343 I N -0.565 120.009 120.570 0.007 0.000 3.565 343 I HA 0.027 4.197 4.170 0.000 0.000 0.287 343 I C 2.369 178.556 176.117 0.117 0.000 1.193 343 I CA 0.515 61.925 61.300 0.183 0.000 1.402 343 I CB 0.470 38.664 38.000 0.323 0.000 1.284 343 I HN 0.314 nan 8.210 nan 0.000 0.454 344 C N -1.523 117.842 119.300 0.108 0.000 3.230 344 C HA 0.371 4.831 4.460 0.000 0.000 0.300 344 C C 1.460 176.489 174.990 0.065 0.000 1.292 344 C CA 0.384 59.459 59.018 0.094 0.000 1.707 344 C CB 0.137 27.949 27.740 0.119 0.000 2.181 344 C HN 0.560 nan 8.230 nan 0.000 0.655 345 T N 1.276 115.855 114.554 0.041 0.000 5.979 345 T HA -0.150 4.200 4.350 0.000 0.000 0.273 345 T C -0.250 174.471 174.700 0.035 0.000 2.195 345 T CA 1.492 63.605 62.100 0.022 0.000 3.693 345 T CB -1.803 67.079 68.868 0.023 0.000 0.944 345 T HN 0.781 nan 8.240 nan 0.000 1.117 346 N N 2.192 120.938 118.700 0.077 0.000 2.489 346 N HA 0.387 5.127 4.740 0.000 0.000 0.284 346 N C 0.096 175.675 175.510 0.115 0.000 1.158 346 N CA -0.497 52.612 53.050 0.098 0.000 0.965 346 N CB 0.879 39.443 38.487 0.127 0.000 1.195 346 N HN 0.735 nan 8.380 nan 0.000 0.506 347 E N -0.576 119.679 120.200 0.090 0.000 2.404 347 E HA 0.186 4.536 4.350 0.000 0.000 0.261 347 E C -0.786 175.863 176.600 0.082 0.000 1.074 347 E CA -0.506 55.932 56.400 0.062 0.000 0.917 347 E CB 0.651 30.373 29.700 0.037 0.000 0.965 347 E HN 0.075 nan 8.360 nan 0.000 0.433 348 V N 3.761 123.656 119.914 -0.032 0.000 2.370 348 V HA 0.226 4.346 4.120 0.000 0.000 0.279 348 V C -0.112 175.931 176.094 -0.086 0.000 1.029 348 V CA -0.681 61.525 62.300 -0.156 0.000 0.870 348 V CB 0.636 32.275 31.823 -0.307 0.000 0.984 348 V HN 0.689 nan 8.190 nan 0.000 0.451 349 N N 2.930 121.610 118.700 -0.034 0.000 2.815 349 N HA 0.389 5.129 4.740 0.000 0.000 0.315 349 N C 0.187 175.645 175.510 -0.086 0.000 1.320 349 N CA -0.692 52.328 53.050 -0.049 0.000 0.846 349 N CB 1.259 39.744 38.487 -0.003 0.000 1.344 349 N HN 0.428 nan 8.380 nan 0.000 0.593 350 D N -0.109 120.247 120.400 -0.073 0.000 2.249 350 D HA -0.058 4.582 4.640 0.000 0.000 0.205 350 D C 0.288 176.560 176.300 -0.047 0.000 0.962 350 D CA 0.868 54.819 54.000 -0.081 0.000 0.860 350 D CB -0.089 40.671 40.800 -0.066 0.000 0.955 350 D HN 0.529 nan 8.370 nan 0.000 0.505 351 D N -0.397 119.986 120.400 -0.029 0.000 2.324 351 D HA -0.014 4.626 4.640 0.000 0.000 0.235 351 D C 0.027 176.316 176.300 -0.018 0.000 1.095 351 D CA 0.083 54.072 54.000 -0.019 0.000 0.871 351 D CB -0.319 40.471 40.800 -0.016 0.000 0.906 351 D HN 0.125 nan 8.370 nan 0.000 0.522 352 Q N 0.466 120.258 119.800 -0.013 0.000 2.340 352 Q HA 0.251 4.591 4.340 0.000 0.000 0.268 352 Q C -1.184 174.799 176.000 -0.028 0.000 1.031 352 Q CA -0.910 54.894 55.803 0.001 0.000 0.804 352 Q CB 1.756 30.560 28.738 0.109 0.000 1.286 352 Q HN 0.004 nan 8.270 nan 0.000 0.448 353 D N 1.907 122.231 120.400 -0.127 0.000 2.450 353 D HA 0.314 4.954 4.640 0.000 0.000 0.247 353 D C -0.759 175.422 176.300 -0.199 0.000 1.162 353 D CA 0.504 54.295 54.000 -0.350 0.000 0.879 353 D CB 0.868 41.154 40.800 -0.857 0.000 1.163 353 D HN 0.540 nan 8.370 nan 0.000 0.472 354 A N 2.369 125.199 122.820 0.017 0.000 2.556 354 A HA 0.761 5.081 4.320 0.000 0.000 0.294 354 A C -1.167 176.702 177.584 0.474 0.000 1.091 354 A CA -0.742 51.415 52.037 0.199 0.000 0.704 354 A CB 1.586 20.654 19.000 0.113 0.000 1.300 354 A HN 0.483 nan 8.150 nan 0.000 0.406 355 I N 0.454 121.284 120.570 0.433 0.000 2.656 355 I HA 0.514 4.684 4.170 0.000 0.000 0.292 355 I C -1.634 174.473 176.117 -0.017 0.000 1.144 355 I CA -0.595 60.801 61.300 0.160 0.000 1.038 355 I CB 1.523 39.342 38.000 -0.302 0.000 1.244 355 I HN 0.705 nan 8.210 nan 0.000 0.420 356 L N 7.412 128.381 121.223 -0.423 0.000 2.312 356 L HA 0.397 4.737 4.340 0.000 0.000 0.281 356 L C -0.454 176.427 176.870 0.018 0.000 1.070 356 L CA -0.589 53.829 54.840 -0.703 0.000 0.805 356 L CB 1.345 42.724 42.059 -1.133 0.000 1.174 356 L HN 0.833 nan 8.230 nan 0.000 0.434 357 C N 5.203 124.622 119.300 0.199 0.000 2.383 357 C HA 0.172 4.632 4.460 0.000 0.000 0.350 357 C C 1.256 176.243 174.990 -0.005 0.000 1.173 357 C CA -0.415 58.702 59.018 0.164 0.000 1.645 357 C CB -1.012 26.801 27.740 0.121 0.000 2.221 357 C HN 0.918 nan 8.230 nan 0.000 0.528 358 E N 3.133 123.321 120.200 -0.020 0.000 2.474 358 E HA 0.075 4.425 4.350 0.000 0.000 0.195 358 E C 1.964 178.527 176.600 -0.061 0.000 1.039 358 E CA 0.492 56.864 56.400 -0.046 0.000 0.881 358 E CB 0.264 29.944 29.700 -0.034 0.000 0.970 358 E HN 0.879 nan 8.360 nan 0.000 0.486 359 A N 0.758 123.515 122.820 -0.105 0.000 1.908 359 A HA -0.171 4.149 4.320 0.000 0.000 0.218 359 A C 2.090 179.625 177.584 -0.083 0.000 1.181 359 A CA 2.080 54.047 52.037 -0.117 0.000 0.627 359 A CB -0.006 18.882 19.000 -0.186 0.000 0.818 359 A HN 0.201 nan 8.150 nan 0.000 0.445 360 S N -3.430 112.225 115.700 -0.075 0.000 5.292 360 S HA 0.115 4.585 4.470 0.000 0.000 0.140 360 S C 0.862 175.450 174.600 -0.020 0.000 1.134 360 S CA 0.286 58.458 58.200 -0.047 0.000 1.221 360 S CB -0.464 62.703 63.200 -0.055 0.000 2.080 360 S HN 1.181 nan 8.310 nan 0.000 0.736 361 C N 2.670 121.970 119.300 -0.001 0.000 2.912 361 C HA 0.483 4.943 4.460 0.000 0.000 0.308 361 C C 0.310 175.315 174.990 0.026 0.000 1.391 361 C CA 0.094 59.129 59.018 0.028 0.000 2.018 361 C CB -1.108 26.674 27.740 0.070 0.000 2.286 361 C HN 0.735 nan 8.230 nan 0.000 0.729 362 Q N 0.155 119.971 119.800 0.027 0.000 3.180 362 Q HA 0.315 4.655 4.340 0.000 0.000 0.317 362 Q C -0.739 175.238 176.000 -0.039 0.000 0.824 362 Q CA 0.026 55.820 55.803 -0.014 0.000 0.926 362 Q CB 0.609 29.324 28.738 -0.038 0.000 1.487 362 Q HN 0.665 nan 8.270 nan 0.000 0.389 363 K N 0.035 120.456 120.400 0.035 0.000 2.087 363 K HA 0.386 4.706 4.320 0.000 0.000 0.255 363 K C -0.726 175.820 176.600 -0.090 0.000 0.988 363 K CA -0.500 55.758 56.287 -0.049 0.000 0.915 363 K CB 1.341 33.722 32.500 -0.198 0.000 1.043 363 K HN 0.121 nan 8.250 nan 0.000 0.457 364 W N 1.166 122.424 121.300 -0.070 0.000 2.381 364 W HA 0.330 4.990 4.660 -0.000 0.000 0.329 364 W C -0.548 175.853 176.519 -0.196 0.000 1.157 364 W CA -0.190 57.150 57.345 -0.008 0.000 1.240 364 W CB 0.633 30.032 29.460 -0.102 0.000 1.199 364 W HN 0.318 nan 8.180 nan 0.000 0.579 365 F N 0.482 120.564 119.950 0.220 0.000 2.565 365 F HA 0.281 4.808 4.527 0.000 0.000 0.313 365 F C -0.119 175.698 175.800 0.029 0.000 1.091 365 F CA -1.454 56.606 58.000 0.100 0.000 0.915 365 F CB 1.106 40.183 39.000 0.129 0.000 1.208 365 F HN 0.192 nan 8.300 nan 0.000 0.453 366 H N 1.747 120.951 119.070 0.224 0.000 2.803 366 H HA 0.216 4.772 4.556 0.000 0.000 0.330 366 H C 1.361 176.705 175.328 0.027 0.000 1.057 366 H CA -0.027 56.069 56.048 0.080 0.000 1.458 366 H CB 1.127 30.912 29.762 0.038 0.000 1.470 366 H HN 0.561 nan 8.280 nan 0.000 0.560 367 R N 2.943 123.457 120.500 0.024 0.000 2.133 367 R HA -0.222 4.118 4.340 0.000 0.000 0.245 367 R C 1.556 177.825 176.300 -0.051 0.000 1.137 367 R CA 2.078 58.102 56.100 -0.127 0.000 0.947 367 R CB -0.285 29.782 30.300 -0.389 0.000 0.865 367 R HN 0.712 nan 8.270 nan 0.000 0.437 368 I N 0.143 120.695 120.570 -0.030 0.000 2.118 368 I HA -0.411 3.759 4.170 0.000 0.000 0.241 368 I C 2.614 178.752 176.117 0.034 0.000 1.070 368 I CA 1.497 62.785 61.300 -0.020 0.000 1.327 368 I CB -0.467 37.500 38.000 -0.056 0.000 1.034 368 I HN 0.346 nan 8.210 nan 0.000 0.405 369 C N 0.495 119.853 119.300 0.097 0.000 2.403 369 C HA -0.173 4.287 4.460 0.000 0.000 0.279 369 C C 3.012 178.091 174.990 0.148 0.000 1.269 369 C CA 1.636 60.740 59.018 0.143 0.000 1.774 369 C CB -1.713 26.165 27.740 0.229 0.000 1.993 369 C HN 0.650 nan 8.230 nan 0.000 0.496 370 T N -2.031 112.602 114.554 0.132 0.000 3.085 370 T HA 0.257 4.607 4.350 0.000 0.000 0.263 370 T C 1.537 176.293 174.700 0.093 0.000 1.127 370 T CA 1.152 63.329 62.100 0.128 0.000 1.103 370 T CB -0.425 68.483 68.868 0.066 0.000 0.921 370 T HN 1.077 nan 8.240 nan 0.000 0.510 371 G N 1.564 110.400 108.800 0.060 0.000 2.221 371 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 371 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 371 G C -0.156 174.766 174.900 0.037 0.000 1.041 371 G CA 0.395 45.520 45.100 0.043 0.000 0.807 371 G HN 0.747 nan 8.290 nan 0.000 0.502 372 M N 1.740 121.350 119.600 0.017 0.000 2.277 372 M HA 0.515 4.995 4.480 0.000 0.000 0.350 372 M C 1.214 177.520 176.300 0.011 0.000 1.180 372 M CA 0.012 55.322 55.300 0.016 0.000 1.103 372 M CB 0.827 33.406 32.600 -0.035 0.000 1.577 372 M HN 0.431 nan 8.290 nan 0.000 0.459 373 T N 0.555 115.129 114.554 0.033 0.000 2.849 373 T HA 0.269 4.619 4.350 0.000 0.000 0.284 373 T C 0.714 175.450 174.700 0.060 0.000 1.004 373 T CA -0.685 61.434 62.100 0.032 0.000 1.021 373 T CB 0.831 69.719 68.868 0.034 0.000 1.013 373 T HN 0.759 nan 8.240 nan 0.000 0.527 374 E N 0.351 120.583 120.200 0.053 0.000 2.208 374 E HA -0.084 4.266 4.350 0.000 0.000 0.193 374 E C 2.025 178.699 176.600 0.122 0.000 0.988 374 E CA 1.234 57.693 56.400 0.097 0.000 0.828 374 E CB -0.326 29.409 29.700 0.058 0.000 0.763 374 E HN 0.739 nan 8.360 nan 0.000 0.478 375 T N 1.228 115.825 114.554 0.072 0.000 2.770 375 T HA -0.075 4.275 4.350 0.000 0.000 0.263 375 T C 2.154 176.880 174.700 0.044 0.000 1.039 375 T CA 1.080 63.211 62.100 0.051 0.000 1.142 375 T CB -0.200 68.687 68.868 0.033 0.000 0.868 375 T HN 0.225 nan 8.240 nan 0.000 0.435 376 A N 0.914 123.766 122.820 0.052 0.000 1.883 376 A HA -0.133 4.187 4.320 0.000 0.000 0.217 376 A C 2.115 179.721 177.584 0.036 0.000 1.186 376 A CA 1.715 53.779 52.037 0.044 0.000 0.624 376 A CB -1.169 17.865 19.000 0.056 0.000 0.822 376 A HN 0.556 nan 8.150 nan 0.000 0.444 377 Y N 0.791 121.064 120.300 -0.044 0.000 2.097 377 Y HA -0.137 4.413 4.550 0.000 0.000 0.282 377 Y C 2.515 178.395 175.900 -0.034 0.000 1.152 377 Y CA 1.740 59.802 58.100 -0.062 0.000 1.136 377 Y CB -0.879 37.543 38.460 -0.064 0.000 0.975 377 Y HN 0.229 nan 8.280 nan 0.000 0.498 378 G N 0.759 109.511 108.800 -0.079 0.000 2.440 378 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 378 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 378 G C 1.763 176.572 174.900 -0.151 0.000 1.154 378 G CA 0.993 46.008 45.100 -0.140 0.000 0.767 378 G HN 0.498 nan 8.290 nan 0.000 0.552 379 L N -0.130 121.038 121.223 -0.090 0.000 2.017 379 L HA 0.030 4.370 4.340 0.000 0.000 0.208 379 L C 2.884 179.697 176.870 -0.095 0.000 1.073 379 L CA 1.287 56.086 54.840 -0.069 0.000 0.745 379 L CB -0.314 41.727 42.059 -0.029 0.000 0.894 379 L HN 0.243 nan 8.230 nan 0.000 0.432 380 L N -0.403 120.745 121.223 -0.125 0.000 2.046 380 L HA -0.230 4.110 4.340 0.000 0.000 0.208 380 L C 2.743 179.515 176.870 -0.163 0.000 1.077 380 L CA 1.992 56.764 54.840 -0.114 0.000 0.747 380 L CB -0.683 41.318 42.059 -0.097 0.000 0.896 380 L HN 0.475 nan 8.230 nan 0.000 0.432 381 T N -2.759 111.608 114.554 -0.311 0.000 2.698 381 T HA -0.071 4.279 4.350 0.000 0.000 0.260 381 T C 1.921 176.533 174.700 -0.147 0.000 1.044 381 T CA 0.741 62.681 62.100 -0.265 0.000 1.149 381 T CB -0.639 67.977 68.868 -0.420 0.000 0.864 381 T HN 0.286 nan 8.240 nan 0.000 0.419 382 A N 2.410 125.146 122.820 -0.140 0.000 1.941 382 A HA -0.190 4.130 4.320 0.000 0.000 0.220 382 A C 1.233 178.784 177.584 -0.054 0.000 1.407 382 A CA 1.856 53.847 52.037 -0.077 0.000 0.766 382 A CB -1.401 17.560 19.000 -0.065 0.000 0.838 382 A HN 0.603 nan 8.150 nan 0.000 0.482 383 E N -0.284 119.887 120.200 -0.049 0.000 2.406 383 E HA 0.424 4.774 4.350 0.000 0.000 0.258 383 E C 0.865 177.451 176.600 -0.022 0.000 1.043 383 E CA 0.654 57.036 56.400 -0.029 0.000 0.929 383 E CB 0.695 30.382 29.700 -0.022 0.000 0.969 383 E HN 0.477 nan 8.360 nan 0.000 0.462 384 A N 2.910 125.721 122.820 -0.015 0.000 2.067 384 A HA -0.080 4.240 4.320 0.000 0.000 0.217 384 A C 2.070 179.652 177.584 -0.004 0.000 1.156 384 A CA 0.831 52.863 52.037 -0.008 0.000 0.683 384 A CB 0.103 19.101 19.000 -0.005 0.000 0.808 384 A HN 0.497 nan 8.150 nan 0.000 0.455 385 S N -0.317 115.380 115.700 -0.005 0.000 2.423 385 S HA 0.188 4.658 4.470 0.000 0.000 0.231 385 S C 1.086 175.686 174.600 -0.000 0.000 1.014 385 S CA 0.652 58.850 58.200 -0.003 0.000 0.965 385 S CB -0.253 62.945 63.200 -0.004 0.000 0.785 385 S HN 0.695 nan 8.310 nan 0.000 0.495 386 A N 2.072 124.893 122.820 0.002 0.000 2.269 386 A HA 0.571 4.891 4.320 0.000 0.000 0.302 386 A C 0.041 177.641 177.584 0.026 0.000 1.266 386 A CA -0.608 51.437 52.037 0.012 0.000 0.894 386 A CB 0.239 19.245 19.000 0.010 0.000 1.147 386 A HN 0.292 nan 8.150 nan 0.000 0.537 387 V N -0.060 119.874 119.914 0.034 0.000 2.769 387 V HA 0.854 4.974 4.120 0.000 0.000 0.312 387 V C -0.640 175.520 176.094 0.110 0.000 1.058 387 V CA -1.161 61.173 62.300 0.056 0.000 0.952 387 V CB 1.476 33.310 31.823 0.018 0.000 1.019 387 V HN 0.941 nan 8.190 nan 0.000 0.445 388 W N 1.941 123.195 121.300 -0.078 0.000 2.606 388 W HA 0.837 5.497 4.660 -0.000 0.000 0.332 388 W C 0.092 176.543 176.519 -0.113 0.000 1.052 388 W CA -0.264 57.027 57.345 -0.090 0.000 1.223 388 W CB 1.959 31.367 29.460 -0.087 0.000 1.383 388 W HN 1.064 nan 8.180 nan 0.000 0.524 389 G N 3.184 111.425 108.800 -0.932 0.000 2.542 389 G HA2 0.503 4.463 3.960 0.000 0.000 0.311 389 G HA3 0.503 4.463 3.960 0.000 0.000 0.311 389 G C -0.516 173.301 174.900 -1.805 0.000 1.298 389 G CA -0.717 43.755 45.100 -1.046 0.000 0.973 389 G HN 1.015 nan 8.290 nan 0.000 0.487 390 C N 1.102 119.484 119.300 -1.529 0.000 2.633 390 C HA 0.381 4.841 4.460 0.000 0.000 0.345 390 C C 1.414 176.054 174.990 -0.583 0.000 1.384 390 C CA -0.370 57.912 59.018 -1.226 0.000 2.418 390 C CB 1.014 28.223 27.740 -0.884 0.000 2.425 390 C HN 0.701 nan 8.230 nan 0.000 0.705 391 D N 0.291 120.491 120.400 -0.332 0.000 2.178 391 D HA -0.064 4.576 4.640 0.000 0.000 0.201 391 D C 2.248 178.472 176.300 -0.127 0.000 0.980 391 D CA 1.874 55.772 54.000 -0.172 0.000 0.842 391 D CB -0.337 40.427 40.800 -0.059 0.000 0.948 391 D HN 0.807 nan 8.370 nan 0.000 0.472 392 T N -0.219 114.279 114.554 -0.094 0.000 2.857 392 T HA -0.092 4.258 4.350 0.000 0.000 0.266 392 T C 2.209 176.863 174.700 -0.076 0.000 1.048 392 T CA 0.706 62.778 62.100 -0.047 0.000 1.139 392 T CB -0.161 68.716 68.868 0.014 0.000 0.874 392 T HN 0.238 nan 8.240 nan 0.000 0.455 393 C N 1.055 120.278 119.300 -0.128 0.000 2.492 393 C HA 0.195 4.655 4.460 0.000 0.000 0.279 393 C C 2.801 177.703 174.990 -0.146 0.000 1.335 393 C CA -0.028 58.914 59.018 -0.127 0.000 1.734 393 C CB -0.848 26.798 27.740 -0.155 0.000 2.027 393 C HN 0.471 nan 8.230 nan 0.000 0.496 394 M N 1.595 121.074 119.600 -0.202 0.000 2.067 394 M HA -0.083 4.397 4.480 0.000 0.000 0.260 394 M C 2.634 178.865 176.300 -0.116 0.000 1.069 394 M CA 2.058 57.251 55.300 -0.178 0.000 1.117 394 M CB -1.720 30.742 32.600 -0.229 0.000 1.334 394 M HN 0.405 nan 8.290 nan 0.000 0.407 395 A N 0.151 122.910 122.820 -0.101 0.000 1.882 395 A HA -0.207 4.113 4.320 0.000 0.000 0.220 395 A C 1.483 179.036 177.584 -0.052 0.000 1.253 395 A CA 2.093 54.092 52.037 -0.064 0.000 0.664 395 A CB -0.805 18.165 19.000 -0.051 0.000 0.838 395 A HN 0.479 nan 8.150 nan 0.000 0.460 396 D N 0.000 120.369 120.400 -0.052 0.000 6.856 396 D HA 0.000 4.640 4.640 0.000 0.000 0.175 396 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 396 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 396 D HN 0.000 nan 8.370 nan 0.000 0.683