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_A DATA FIRST_RESID 338 DATA SEQUENCE MAVYPCGICT NEVNDDQDAI LCEASCQKWF HRICTGMTET AYGLLTAEAS DATA SEQUENCE AVWGCDTCMA D 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 338 M HA 0.000 nan 4.480 nan 0.000 0.227 338 M C 0.000 176.285 176.300 -0.026 0.000 1.140 338 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 338 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 339 A N 2.303 125.111 122.820 -0.021 0.000 2.425 339 A HA 0.546 4.861 4.320 -0.009 0.000 0.249 339 A C 0.911 178.456 177.584 -0.065 0.000 1.084 339 A CA -0.200 51.823 52.037 -0.023 0.000 0.781 339 A CB 0.429 19.430 19.000 0.001 0.000 1.019 339 A HN 0.707 nan 8.150 nan 0.000 0.490 340 V N 1.184 121.037 119.914 -0.102 0.000 2.685 340 V HA -0.013 4.102 4.120 -0.009 0.000 0.244 340 V C -0.067 175.789 176.094 -0.397 0.000 1.054 340 V CA 1.224 63.366 62.300 -0.262 0.000 1.076 340 V CB -0.581 31.066 31.823 -0.294 0.000 0.725 340 V HN 0.751 nan 8.190 nan 0.000 0.467 341 Y N 1.001 121.278 120.300 -0.038 0.000 2.748 341 Y HA 0.441 4.985 4.550 -0.010 0.000 0.359 341 Y C -2.606 173.267 175.900 -0.045 0.000 1.030 341 Y CA -3.617 54.471 58.100 -0.020 0.000 1.169 341 Y CB 0.460 38.860 38.460 -0.101 0.000 1.127 341 Y HN 0.177 nan 8.280 nan 0.000 0.644 342 P HA -0.036 nan 4.420 nan 0.000 0.267 342 P C 0.399 177.667 177.300 -0.053 0.000 1.205 342 P CA -0.051 63.055 63.100 0.010 0.000 0.765 342 P CB 0.688 32.386 31.700 -0.003 0.000 0.828 343 C N 3.813 123.047 119.300 -0.110 0.000 2.596 343 C HA 0.148 4.602 4.460 -0.009 0.000 0.414 343 C C 2.415 177.221 174.990 -0.307 0.000 1.396 343 C CA 0.956 59.827 59.018 -0.246 0.000 1.698 343 C CB -1.467 26.174 27.740 -0.164 0.000 2.572 343 C HN 0.858 nan 8.230 nan 0.000 0.604 344 G N 4.679 113.013 108.800 -0.777 0.000 2.479 344 G HA2 -0.146 3.809 3.960 -0.009 0.000 0.220 344 G HA3 -0.146 3.809 3.960 -0.009 0.000 0.220 344 G C 1.157 175.930 174.900 -0.212 0.000 1.115 344 G CA 1.314 45.896 45.100 -0.863 0.000 0.757 344 G HN 0.851 nan 8.290 nan 0.000 0.560 345 I N -0.130 120.421 120.570 -0.033 0.000 2.900 345 I HA -0.008 4.156 4.170 -0.009 0.000 0.251 345 I C 2.727 178.908 176.117 0.106 0.000 1.102 345 I CA 0.814 62.215 61.300 0.168 0.000 1.457 345 I CB 0.076 38.259 38.000 0.305 0.000 1.285 345 I HN 0.311 nan 8.210 nan 0.000 0.459 346 C N -0.549 118.820 119.300 0.115 0.000 2.673 346 C HA 0.249 4.704 4.460 -0.009 0.000 0.264 346 C C 1.957 176.992 174.990 0.075 0.000 1.304 346 C CA 0.349 59.430 59.018 0.106 0.000 1.727 346 C CB -0.698 27.125 27.740 0.139 0.000 1.932 346 C HN 0.756 nan 8.230 nan 0.000 0.563 347 T N -1.971 112.612 114.554 0.048 0.000 7.679 347 T HA -0.263 4.081 4.350 -0.009 0.000 0.300 347 T C -0.273 174.456 174.700 0.049 0.000 2.098 347 T CA 1.522 63.638 62.100 0.026 0.000 3.313 347 T CB -3.115 65.765 68.868 0.020 0.000 1.898 347 T HN 0.837 nan 8.240 nan 0.000 1.144 348 N N 1.861 120.624 118.700 0.104 0.000 2.503 348 N HA 0.457 5.192 4.740 -0.009 0.000 0.267 348 N C -0.172 175.425 175.510 0.145 0.000 1.214 348 N CA -0.447 52.679 53.050 0.127 0.000 0.959 348 N CB 0.470 39.049 38.487 0.153 0.000 1.142 348 N HN 0.518 nan 8.380 nan 0.000 0.455 349 E N 0.679 120.940 120.200 0.103 0.000 2.502 349 E HA -0.028 4.317 4.350 -0.009 0.000 0.261 349 E C -1.146 175.521 176.600 0.111 0.000 0.974 349 E CA 0.042 56.489 56.400 0.077 0.000 0.936 349 E CB 0.450 30.182 29.700 0.053 0.000 0.926 349 E HN 0.175 nan 8.360 nan 0.000 0.459 350 V N 6.230 126.136 119.914 -0.013 0.000 2.320 350 V HA 0.187 4.302 4.120 -0.009 0.000 0.265 350 V C 0.083 176.121 176.094 -0.094 0.000 1.048 350 V CA -0.409 61.817 62.300 -0.122 0.000 0.865 350 V CB 0.157 31.815 31.823 -0.276 0.000 1.043 350 V HN 0.687 nan 8.190 nan 0.000 0.474 351 N N 3.073 121.766 118.700 -0.012 0.000 2.445 351 N HA 0.203 4.938 4.740 -0.009 0.000 0.264 351 N C 0.367 175.808 175.510 -0.114 0.000 1.227 351 N CA -0.742 52.279 53.050 -0.049 0.000 0.963 351 N CB 0.890 39.374 38.487 -0.005 0.000 1.188 351 N HN 0.480 nan 8.380 nan 0.000 0.491 352 D N 0.088 120.419 120.400 -0.115 0.000 2.264 352 D HA -0.128 4.507 4.640 -0.009 0.000 0.208 352 D C 0.657 176.916 176.300 -0.068 0.000 0.966 352 D CA 1.098 55.021 54.000 -0.129 0.000 0.864 352 D CB -0.192 40.545 40.800 -0.104 0.000 0.933 352 D HN 0.603 nan 8.370 nan 0.000 0.499 353 D N -0.358 120.017 120.400 -0.041 0.000 2.325 353 D HA -0.041 4.594 4.640 -0.009 0.000 0.225 353 D C 0.109 176.400 176.300 -0.014 0.000 1.096 353 D CA -0.016 53.971 54.000 -0.020 0.000 0.844 353 D CB -0.285 40.505 40.800 -0.017 0.000 0.925 353 D HN 0.121 nan 8.370 nan 0.000 0.513 354 Q N 0.312 120.106 119.800 -0.010 0.000 2.266 354 Q HA 0.299 4.634 4.340 -0.009 0.000 0.261 354 Q C -0.938 175.058 176.000 -0.006 0.000 0.985 354 Q CA -0.951 54.854 55.803 0.002 0.000 0.873 354 Q CB 1.504 30.290 28.738 0.078 0.000 1.306 354 Q HN 0.004 nan 8.270 nan 0.000 0.447 355 D N 1.491 121.829 120.400 -0.103 0.000 2.401 355 D HA 0.374 5.009 4.640 -0.009 0.000 0.254 355 D C -0.856 175.351 176.300 -0.155 0.000 1.192 355 D CA 0.542 54.343 54.000 -0.332 0.000 0.885 355 D CB 0.788 41.105 40.800 -0.805 0.000 1.147 355 D HN 0.573 nan 8.370 nan 0.000 0.478 356 A N 2.552 125.440 122.820 0.113 0.000 2.605 356 A HA 0.673 4.988 4.320 -0.009 0.000 0.294 356 A C -1.350 176.571 177.584 0.563 0.000 1.062 356 A CA -0.719 51.485 52.037 0.277 0.000 0.682 356 A CB 1.209 20.344 19.000 0.224 0.000 1.278 356 A HN 0.494 nan 8.150 nan 0.000 0.410 357 I N 0.831 121.626 120.570 0.375 0.000 2.730 357 I HA 0.651 4.815 4.170 -0.009 0.000 0.298 357 I C -1.589 174.422 176.117 -0.177 0.000 1.089 357 I CA -1.190 60.142 61.300 0.054 0.000 1.041 357 I CB 1.826 39.638 38.000 -0.313 0.000 1.235 357 I HN 0.741 nan 8.210 nan 0.000 0.423 358 L N 7.584 128.417 121.223 -0.651 0.000 2.292 358 L HA 0.390 4.725 4.340 -0.009 0.000 0.284 358 L C -0.416 176.448 176.870 -0.010 0.000 1.065 358 L CA -0.046 54.317 54.840 -0.795 0.000 0.806 358 L CB 1.069 42.378 42.059 -1.251 0.000 1.175 358 L HN 0.768 nan 8.230 nan 0.000 0.431 359 C N 5.602 125.018 119.300 0.193 0.000 2.551 359 C HA 0.165 4.619 4.460 -0.009 0.000 0.378 359 C C 1.445 176.407 174.990 -0.046 0.000 1.101 359 C CA -0.264 58.804 59.018 0.083 0.000 1.360 359 C CB -1.658 26.097 27.740 0.026 0.000 1.895 359 C HN 0.992 nan 8.230 nan 0.000 0.540 360 E N 2.416 122.586 120.200 -0.050 0.000 2.358 360 E HA -0.044 4.300 4.350 -0.009 0.000 0.195 360 E C 2.179 178.732 176.600 -0.080 0.000 1.010 360 E CA 0.833 57.193 56.400 -0.068 0.000 0.856 360 E CB 0.153 29.821 29.700 -0.053 0.000 0.795 360 E HN 0.913 nan 8.360 nan 0.000 0.504 361 A N 0.480 123.222 122.820 -0.129 0.000 1.972 361 A HA -0.147 4.168 4.320 -0.009 0.000 0.219 361 A C 2.112 179.627 177.584 -0.115 0.000 1.169 361 A CA 1.960 53.910 52.037 -0.145 0.000 0.635 361 A CB 0.063 18.923 19.000 -0.234 0.000 0.810 361 A HN 0.189 nan 8.150 nan 0.000 0.446 362 S N -3.557 112.078 115.700 -0.108 0.000 5.436 362 S HA -0.094 4.371 4.470 -0.009 0.000 0.141 362 S C 1.651 176.231 174.600 -0.033 0.000 1.082 362 S CA 0.645 58.803 58.200 -0.070 0.000 1.393 362 S CB -0.634 62.516 63.200 -0.083 0.000 2.010 362 S HN 1.075 nan 8.310 nan 0.000 0.610 363 C N 3.395 122.686 119.300 -0.014 0.000 2.500 363 C HA 0.376 4.831 4.460 -0.009 0.000 0.273 363 C C 1.006 176.031 174.990 0.059 0.000 1.428 363 C CA 0.748 59.788 59.018 0.038 0.000 1.766 363 C CB -0.894 26.896 27.740 0.083 0.000 1.817 363 C HN 0.651 nan 8.230 nan 0.000 0.543 364 Q N 0.137 119.963 119.800 0.043 0.000 2.468 364 Q HA -0.210 4.124 4.340 -0.009 0.000 0.256 364 Q C -0.303 175.730 176.000 0.056 0.000 0.984 364 Q CA 1.489 57.305 55.803 0.022 0.000 1.110 364 Q CB -1.905 26.851 28.738 0.029 0.000 1.527 364 Q HN 0.819 nan 8.270 nan 0.000 0.535 365 K N -0.366 120.109 120.400 0.124 0.000 2.154 365 K HA 0.348 4.663 4.320 -0.009 0.000 0.264 365 K C 0.112 176.758 176.600 0.076 0.000 1.008 365 K CA -0.422 55.914 56.287 0.082 0.000 0.937 365 K CB 0.480 32.922 32.500 -0.096 0.000 1.002 365 K HN -0.003 nan 8.250 nan 0.000 0.469 366 W N 1.564 122.861 121.300 -0.004 0.000 2.251 366 W HA 0.297 4.952 4.660 -0.009 0.000 0.329 366 W C -0.400 176.013 176.519 -0.178 0.000 1.234 366 W CA -0.003 57.344 57.345 0.004 0.000 1.228 366 W CB 0.504 29.881 29.460 -0.137 0.000 1.135 366 W HN 0.344 nan 8.180 nan 0.000 0.576 367 F N 0.865 120.941 119.950 0.209 0.000 2.557 367 F HA 0.233 4.754 4.527 -0.010 0.000 0.316 367 F C 0.036 175.839 175.800 0.004 0.000 1.141 367 F CA -1.280 56.772 58.000 0.086 0.000 0.922 367 F CB 1.138 40.233 39.000 0.159 0.000 1.194 367 F HN 0.210 nan 8.300 nan 0.000 0.443 368 H N 2.294 121.490 119.070 0.211 0.000 3.001 368 H HA 0.047 4.602 4.556 -0.003 0.000 0.334 368 H C 1.436 176.778 175.328 0.024 0.000 1.034 368 H CA 0.246 56.344 56.048 0.083 0.000 1.420 368 H CB 0.904 30.691 29.762 0.041 0.000 1.405 368 H HN 0.614 nan 8.280 nan 0.000 0.593 369 R N 3.146 123.654 120.500 0.012 0.000 2.096 369 R HA -0.187 4.147 4.340 -0.009 0.000 0.240 369 R C 1.564 177.830 176.300 -0.056 0.000 1.139 369 R CA 1.941 57.958 56.100 -0.137 0.000 0.952 369 R CB -0.195 29.856 30.300 -0.415 0.000 0.854 369 R HN 0.732 nan 8.270 nan 0.000 0.436 370 I N 0.289 120.840 120.570 -0.033 0.000 2.163 370 I HA -0.386 3.779 4.170 -0.009 0.000 0.243 370 I C 2.571 178.713 176.117 0.042 0.000 1.085 370 I CA 1.292 62.583 61.300 -0.016 0.000 1.347 370 I CB -0.362 37.611 38.000 -0.045 0.000 1.044 370 I HN 0.381 nan 8.210 nan 0.000 0.408 371 C N 0.553 119.920 119.300 0.111 0.000 2.403 371 C HA -0.186 4.268 4.460 -0.009 0.000 0.277 371 C C 3.083 178.171 174.990 0.163 0.000 1.248 371 C CA 1.806 60.921 59.018 0.161 0.000 1.762 371 C CB -1.457 26.442 27.740 0.265 0.000 2.014 371 C HN 0.644 nan 8.230 nan 0.000 0.486 372 T N -2.372 112.271 114.554 0.148 0.000 3.055 372 T HA 0.244 4.588 4.350 -0.009 0.000 0.265 372 T C 1.563 176.320 174.700 0.094 0.000 1.111 372 T CA 1.503 63.687 62.100 0.139 0.000 1.118 372 T CB -0.306 68.600 68.868 0.064 0.000 0.909 372 T HN 1.051 nan 8.240 nan 0.000 0.501 373 G N 1.327 110.161 108.800 0.056 0.000 2.143 373 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.249 373 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.249 373 G C -0.047 174.868 174.900 0.025 0.000 0.981 373 G CA 0.263 45.387 45.100 0.040 0.000 0.665 373 G HN 0.769 nan 8.290 nan 0.000 0.528 374 M N 2.753 122.353 119.600 -0.000 0.000 2.200 374 M HA 0.455 4.930 4.480 -0.009 0.000 0.355 374 M C 1.333 177.626 176.300 -0.013 0.000 1.283 374 M CA 0.364 55.656 55.300 -0.014 0.000 1.124 374 M CB 0.515 33.065 32.600 -0.084 0.000 1.625 374 M HN 0.495 nan 8.290 nan 0.000 0.463 375 T N 1.156 115.716 114.554 0.010 0.000 2.860 375 T HA 0.158 4.502 4.350 -0.009 0.000 0.299 375 T C 0.830 175.548 174.700 0.029 0.000 1.045 375 T CA -0.435 61.672 62.100 0.011 0.000 1.071 375 T CB 0.767 69.647 68.868 0.020 0.000 0.985 375 T HN 0.810 nan 8.240 nan 0.000 0.537 376 E N 0.881 121.092 120.200 0.018 0.000 2.097 376 E HA -0.168 4.177 4.350 -0.009 0.000 0.196 376 E C 2.221 178.882 176.600 0.101 0.000 1.000 376 E CA 1.889 58.320 56.400 0.052 0.000 0.804 376 E CB -0.447 29.267 29.700 0.024 0.000 0.740 376 E HN 0.782 nan 8.360 nan 0.000 0.454 377 T N 0.741 115.331 114.554 0.060 0.000 2.777 377 T HA -0.113 4.231 4.350 -0.009 0.000 0.266 377 T C 1.990 176.721 174.700 0.051 0.000 1.040 377 T CA 1.135 63.265 62.100 0.050 0.000 1.141 377 T CB -0.187 68.699 68.868 0.030 0.000 0.868 377 T HN 0.259 nan 8.240 nan 0.000 0.444 378 A N 0.574 123.427 122.820 0.054 0.000 1.902 378 A HA -0.097 4.218 4.320 -0.009 0.000 0.217 378 A C 2.089 179.701 177.584 0.047 0.000 1.181 378 A CA 1.467 53.529 52.037 0.043 0.000 0.623 378 A CB -1.021 18.002 19.000 0.039 0.000 0.818 378 A HN 0.572 nan 8.150 nan 0.000 0.443 379 Y N 0.816 121.078 120.300 -0.063 0.000 2.145 379 Y HA -0.091 4.456 4.550 -0.005 0.000 0.286 379 Y C 2.458 178.332 175.900 -0.044 0.000 1.145 379 Y CA 1.573 59.626 58.100 -0.077 0.000 1.148 379 Y CB -0.733 37.683 38.460 -0.073 0.000 0.981 379 Y HN 0.229 nan 8.280 nan 0.000 0.507 380 G N 0.020 108.825 108.800 0.009 0.000 2.408 380 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.217 380 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.217 380 G C 1.575 176.424 174.900 -0.086 0.000 1.150 380 G CA 0.980 46.043 45.100 -0.061 0.000 0.776 380 G HN 0.450 nan 8.290 nan 0.000 0.542 381 L N 0.464 121.658 121.223 -0.048 0.000 2.005 381 L HA 0.127 4.462 4.340 -0.009 0.000 0.207 381 L C 2.707 179.539 176.870 -0.064 0.000 1.072 381 L CA 1.408 56.224 54.840 -0.039 0.000 0.744 381 L CB -0.529 41.523 42.059 -0.012 0.000 0.895 381 L HN 0.189 nan 8.230 nan 0.000 0.433 382 L N -1.003 120.169 121.223 -0.085 0.000 2.079 382 L HA -0.226 4.109 4.340 -0.009 0.000 0.210 382 L C 2.351 179.140 176.870 -0.136 0.000 1.081 382 L CA 1.715 56.500 54.840 -0.092 0.000 0.752 382 L CB -1.059 40.945 42.059 -0.092 0.000 0.896 382 L HN 0.322 nan 8.230 nan 0.000 0.433 383 T N -0.095 114.321 114.554 -0.229 0.000 2.720 383 T HA -0.203 4.142 4.350 -0.009 0.000 0.268 383 T C 1.897 176.529 174.700 -0.114 0.000 1.037 383 T CA 1.494 63.463 62.100 -0.217 0.000 1.144 383 T CB -0.227 68.456 68.868 -0.309 0.000 0.864 383 T HN 0.473 nan 8.240 nan 0.000 0.444 384 A N 1.056 123.821 122.820 -0.091 0.000 2.119 384 A HA 0.038 4.353 4.320 -0.009 0.000 0.216 384 A C 1.136 178.698 177.584 -0.038 0.000 1.152 384 A CA 0.551 52.556 52.037 -0.053 0.000 0.708 384 A CB 0.027 19.003 19.000 -0.041 0.000 0.805 384 A HN 0.278 nan 8.150 nan 0.000 0.460 385 E N 0.653 120.829 120.200 -0.039 0.000 1.893 385 E HA 0.378 4.723 4.350 -0.009 0.000 0.269 385 E C 1.098 177.684 176.600 -0.022 0.000 1.129 385 E CA 0.365 56.751 56.400 -0.025 0.000 0.904 385 E CB 0.671 30.359 29.700 -0.019 0.000 1.077 385 E HN 0.386 nan 8.360 nan 0.000 0.407 386 A N 2.529 125.338 122.820 -0.018 0.000 1.978 386 A HA -0.166 4.149 4.320 -0.009 0.000 0.220 386 A C 2.011 179.589 177.584 -0.011 0.000 1.170 386 A CA 1.486 53.515 52.037 -0.014 0.000 0.636 386 A CB 0.116 19.110 19.000 -0.010 0.000 0.810 386 A HN 0.376 nan 8.150 nan 0.000 0.448 387 S N -0.948 114.746 115.700 -0.009 0.000 2.575 387 S HA 0.489 4.953 4.470 -0.009 0.000 0.215 387 S C 0.762 175.358 174.600 -0.007 0.000 0.966 387 S CA 0.233 58.428 58.200 -0.008 0.000 0.911 387 S CB -0.044 63.152 63.200 -0.007 0.000 0.780 387 S HN 0.735 nan 8.310 nan 0.000 0.514 388 A N 1.865 124.682 122.820 -0.005 0.000 2.304 388 A HA 0.723 5.038 4.320 -0.009 0.000 0.301 388 A C 0.040 177.630 177.584 0.009 0.000 1.132 388 A CA -0.598 51.441 52.037 0.003 0.000 0.819 388 A CB 0.676 19.680 19.000 0.008 0.000 1.094 388 A HN 0.396 nan 8.150 nan 0.000 0.492 389 V N -1.585 118.340 119.914 0.018 0.000 3.102 389 V HA 0.857 4.972 4.120 -0.009 0.000 0.312 389 V C -0.884 175.265 176.094 0.091 0.000 1.135 389 V CA -1.027 61.295 62.300 0.036 0.000 1.022 389 V CB 1.459 33.280 31.823 -0.004 0.000 1.056 389 V HN 1.123 nan 8.190 nan 0.000 0.436 390 W N 1.412 122.651 121.300 -0.101 0.000 2.627 390 W HA 0.859 5.514 4.660 -0.007 0.000 0.339 390 W C 0.055 176.494 176.519 -0.133 0.000 1.058 390 W CA -0.273 57.007 57.345 -0.109 0.000 1.223 390 W CB 1.921 31.316 29.460 -0.109 0.000 1.389 390 W HN 1.076 nan 8.180 nan 0.000 0.541 391 G N 3.203 111.364 108.800 -1.066 0.000 2.513 391 G HA2 0.502 4.457 3.960 -0.009 0.000 0.317 391 G HA3 0.502 4.457 3.960 -0.009 0.000 0.317 391 G C -0.500 173.271 174.900 -1.883 0.000 1.277 391 G CA -0.740 43.647 45.100 -1.189 0.000 0.955 391 G HN 1.044 nan 8.290 nan 0.000 0.484 392 C N 1.442 119.738 119.300 -1.674 0.000 2.649 392 C HA 0.342 4.797 4.460 -0.009 0.000 0.377 392 C C 1.460 176.094 174.990 -0.593 0.000 1.321 392 C CA -0.436 57.814 59.018 -1.280 0.000 2.368 392 C CB 0.911 27.990 27.740 -1.102 0.000 2.597 392 C HN 0.699 nan 8.230 nan 0.000 0.678 393 D N 0.744 120.957 120.400 -0.312 0.000 2.123 393 D HA -0.090 4.545 4.640 -0.009 0.000 0.196 393 D C 2.245 178.466 176.300 -0.130 0.000 0.992 393 D CA 2.165 56.070 54.000 -0.159 0.000 0.833 393 D CB -0.572 40.198 40.800 -0.050 0.000 0.954 393 D HN 0.824 nan 8.370 nan 0.000 0.455 394 T N -0.048 114.444 114.554 -0.103 0.000 2.708 394 T HA -0.143 4.202 4.350 -0.009 0.000 0.266 394 T C 2.253 176.898 174.700 -0.090 0.000 1.037 394 T CA 1.064 63.130 62.100 -0.057 0.000 1.146 394 T CB -0.550 68.320 68.868 0.004 0.000 0.865 394 T HN 0.242 nan 8.240 nan 0.000 0.435 395 C N 1.276 120.489 119.300 -0.146 0.000 2.425 395 C HA 0.033 4.488 4.460 -0.009 0.000 0.277 395 C C 2.809 177.699 174.990 -0.166 0.000 1.280 395 C CA 0.435 59.359 59.018 -0.156 0.000 1.744 395 C CB -0.979 26.635 27.740 -0.210 0.000 1.989 395 C HN 0.491 nan 8.230 nan 0.000 0.491 396 M N 0.880 120.354 119.600 -0.211 0.000 2.254 396 M HA -0.024 4.451 4.480 -0.009 0.000 0.265 396 M C 2.455 178.687 176.300 -0.113 0.000 1.066 396 M CA 1.668 56.861 55.300 -0.178 0.000 1.123 396 M CB -1.566 30.909 32.600 -0.210 0.000 1.388 396 M HN 0.408 nan 8.290 nan 0.000 0.425 397 A N 0.013 122.776 122.820 -0.096 0.000 1.969 397 A HA -0.096 4.219 4.320 -0.009 0.000 0.218 397 A C 1.095 178.648 177.584 -0.053 0.000 1.169 397 A CA 0.938 52.938 52.037 -0.062 0.000 0.635 397 A CB -0.537 18.434 19.000 -0.048 0.000 0.810 397 A HN 0.352 nan 8.150 nan 0.000 0.445 398 D N 0.000 120.365 120.400 -0.058 0.000 6.856 398 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 398 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 398 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 398 D HN 0.000 nan 8.370 nan 0.000 0.683