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 3l3t_1_E DATA FIRST_RESID 3 DATA SEQUENCE EVcSEQAETG PcKAMISRWY FDVTEGKcAP FFYGGcGGNR NNFDTEEYcM DATA SEQUENCE AVcGSAI 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.612 176.600 0.020 0.000 1.382 3 E CA 0.000 56.404 56.400 0.007 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 4 V N 0.619 120.547 119.914 0.023 0.000 2.667 4 V HA -0.002 4.119 4.120 0.001 0.000 0.252 4 V C 1.754 177.897 176.094 0.080 0.000 1.065 4 V CA 2.049 64.373 62.300 0.040 0.000 1.083 4 V CB -0.597 31.252 31.823 0.043 0.000 0.692 4 V HN 0.553 nan 8.190 nan 0.000 0.468 5 c N 1.803 120.440 118.600 0.061 0.000 2.522 5 c HA 0.175 4.745 4.570 0.001 0.000 0.271 5 c C 2.536 176.723 174.090 0.163 0.000 1.425 5 c CA 0.946 57.321 56.329 0.076 0.000 1.751 5 c CB -1.537 40.887 42.510 -0.144 0.000 1.775 5 c HN 0.844 nan 8.230 nan 0.000 0.557 6 S N -1.143 114.631 115.700 0.122 0.000 2.559 6 S HA 0.146 4.617 4.470 0.001 0.000 0.226 6 S C -0.091 174.575 174.600 0.110 0.000 1.000 6 S CA -0.123 58.163 58.200 0.143 0.000 0.948 6 S CB 0.068 63.322 63.200 0.090 0.000 0.870 6 S HN 0.521 nan 8.310 nan 0.000 0.497 7 E N 2.545 122.800 120.200 0.091 0.000 2.383 7 E HA 0.207 4.558 4.350 0.001 0.000 0.264 7 E C -0.107 176.499 176.600 0.009 0.000 1.050 7 E CA 0.044 56.466 56.400 0.035 0.000 0.896 7 E CB 0.455 30.161 29.700 0.011 0.000 0.982 7 E HN 0.374 nan 8.360 nan 0.000 0.424 8 Q N 1.135 120.906 119.800 -0.048 0.000 2.392 8 Q HA 0.253 4.594 4.340 0.001 0.000 0.262 8 Q C -0.591 175.226 176.000 -0.305 0.000 1.003 8 Q CA -0.107 55.615 55.803 -0.136 0.000 0.888 8 Q CB 0.852 29.521 28.738 -0.114 0.000 1.260 8 Q HN 0.644 nan 8.270 nan 0.000 0.435 9 A N 3.440 125.888 122.820 -0.620 0.000 2.505 9 A HA 0.015 4.336 4.320 0.001 0.000 0.271 9 A C -0.334 176.895 177.584 -0.590 0.000 1.112 9 A CA 0.264 51.663 52.037 -1.063 0.000 0.781 9 A CB -0.052 17.884 19.000 -1.773 0.000 1.059 9 A HN 0.622 nan 8.150 nan 0.000 0.508 10 E N 2.075 122.054 120.200 -0.368 0.000 2.113 10 E HA 0.179 4.530 4.350 0.001 0.000 0.273 10 E C 1.025 177.791 176.600 0.278 0.000 0.924 10 E CA 0.113 56.496 56.400 -0.028 0.000 0.764 10 E CB 1.349 31.053 29.700 0.007 0.000 1.104 10 E HN 0.808 nan 8.360 nan 0.000 0.406 11 T N 1.036 115.755 114.554 0.276 0.000 2.951 11 T HA 0.107 4.458 4.350 0.001 0.000 0.268 11 T C 0.982 175.826 174.700 0.239 0.000 1.073 11 T CA 0.845 63.161 62.100 0.360 0.000 1.134 11 T CB -0.058 68.941 68.868 0.218 0.000 0.884 11 T HN 0.734 nan 8.240 nan 0.000 0.479 12 G N 1.455 110.354 108.800 0.165 0.000 2.728 12 G HA2 -0.068 3.893 3.960 0.001 0.000 0.294 12 G HA3 -0.068 3.893 3.960 0.001 0.000 0.294 12 G C -2.051 172.863 174.900 0.024 0.000 1.342 12 G CA -0.330 44.830 45.100 0.099 0.000 0.866 12 G HN 0.286 nan 8.290 nan 0.000 0.534 13 P HA 0.236 nan 4.420 nan 0.000 0.230 13 P C 1.032 178.309 177.300 -0.039 0.000 1.168 13 P CA 0.650 63.742 63.100 -0.012 0.000 0.793 13 P CB 0.203 31.900 31.700 -0.004 0.000 0.851 14 c N 0.686 119.241 118.600 -0.074 0.000 2.580 14 c HA 0.232 4.803 4.570 0.001 0.000 0.371 14 c C 1.410 175.439 174.090 -0.102 0.000 1.308 14 c CA -0.180 56.092 56.329 -0.095 0.000 2.428 14 c CB 0.058 42.489 42.510 -0.133 0.000 2.529 14 c HN 0.186 nan 8.230 nan 0.000 0.657 15 K N 0.790 121.136 120.400 -0.090 0.000 2.861 15 K HA 0.380 4.700 4.320 0.001 0.000 0.210 15 K C 0.151 176.695 176.600 -0.093 0.000 1.112 15 K CA -0.047 56.192 56.287 -0.081 0.000 1.076 15 K CB 0.485 32.949 32.500 -0.060 0.000 0.853 15 K HN 0.716 nan 8.250 nan 0.000 0.463 16 A N 0.921 123.671 122.820 -0.117 0.000 2.239 16 A HA 0.604 4.924 4.320 0.001 0.000 0.303 16 A C -0.453 177.059 177.584 -0.120 0.000 1.114 16 A CA -0.517 51.453 52.037 -0.112 0.000 0.871 16 A CB 0.612 19.544 19.000 -0.112 0.000 1.201 16 A HN 0.339 nan 8.150 nan 0.000 0.506 17 M N 1.367 120.901 119.600 -0.109 0.000 1.999 17 M HA 0.450 4.930 4.480 0.001 0.000 0.299 17 M C -1.907 174.383 176.300 -0.018 0.000 0.900 17 M CA -0.041 55.189 55.300 -0.116 0.000 0.904 17 M CB 0.255 32.699 32.600 -0.260 0.000 1.477 17 M HN 0.561 nan 8.290 nan 0.000 0.403 18 I N 1.619 122.224 120.570 0.057 0.000 2.406 18 I HA 0.296 4.467 4.170 0.001 0.000 0.290 18 I C 0.149 176.331 176.117 0.108 0.000 0.999 18 I CA -0.460 60.895 61.300 0.093 0.000 1.124 18 I CB 2.223 40.273 38.000 0.083 0.000 1.289 18 I HN 0.431 nan 8.210 nan 0.000 0.441 19 S N 6.642 122.398 115.700 0.095 0.000 2.505 19 S HA 0.489 4.960 4.470 0.001 0.000 0.276 19 S C -0.115 174.363 174.600 -0.203 0.000 1.274 19 S CA -0.367 57.772 58.200 -0.103 0.000 1.053 19 S CB 0.104 63.272 63.200 -0.054 0.000 0.919 19 S HN 0.506 nan 8.310 nan 0.000 0.490 20 R N 1.949 122.165 120.500 -0.474 0.000 2.870 20 R HA 0.507 4.848 4.340 0.001 0.000 0.262 20 R C -1.653 174.483 176.300 -0.273 0.000 1.112 20 R CA -0.938 55.000 56.100 -0.270 0.000 0.976 20 R CB 0.899 31.031 30.300 -0.280 0.000 1.261 20 R HN 0.479 nan 8.270 nan 0.000 0.453 21 W N 0.607 122.098 121.300 0.319 0.000 2.844 21 W HA 0.506 5.167 4.660 0.002 0.000 0.340 21 W C -0.743 176.196 176.519 0.700 0.000 1.093 21 W CA -0.462 57.162 57.345 0.466 0.000 1.212 21 W CB 1.250 30.888 29.460 0.295 0.000 1.422 21 W HN 0.513 nan 8.180 nan 0.000 0.515 22 Y N 0.217 120.873 120.300 0.593 0.000 2.581 22 Y HA 0.703 5.253 4.550 0.001 0.000 0.345 22 Y C -1.515 174.596 175.900 0.352 0.000 1.036 22 Y CA -2.447 55.889 58.100 0.393 0.000 1.042 22 Y CB 1.104 39.527 38.460 -0.063 0.000 1.289 22 Y HN 0.352 nan 8.280 nan 0.000 0.471 23 F N 3.729 123.726 119.950 0.078 0.000 2.445 23 F HA 0.255 4.782 4.527 0.000 0.000 0.359 23 F C -0.010 175.679 175.800 -0.185 0.000 1.101 23 F CA -0.209 57.723 58.000 -0.114 0.000 1.177 23 F CB 0.437 39.442 39.000 0.008 0.000 1.110 23 F HN 0.671 nan 8.300 nan 0.000 0.522 24 D N 6.031 125.864 120.400 -0.946 0.000 2.313 24 D HA 0.080 4.720 4.640 0.001 0.000 0.239 24 D C 1.218 177.163 176.300 -0.592 0.000 1.142 24 D CA -0.030 53.652 54.000 -0.530 0.000 0.847 24 D CB 1.677 42.218 40.800 -0.431 0.000 1.082 24 D HN 0.569 nan 8.370 nan 0.000 0.480 25 V N 2.509 122.337 119.914 -0.144 0.000 2.427 25 V HA -0.172 3.949 4.120 0.001 0.000 0.248 25 V C 1.773 177.843 176.094 -0.040 0.000 1.051 25 V CA 1.778 64.093 62.300 0.025 0.000 1.048 25 V CB -0.826 31.096 31.823 0.165 0.000 0.666 25 V HN 0.514 nan 8.190 nan 0.000 0.456 26 T N 0.851 115.372 114.554 -0.054 0.000 2.708 26 T HA -0.105 4.246 4.350 0.001 0.000 0.266 26 T C 1.767 176.420 174.700 -0.078 0.000 1.037 26 T CA 1.837 63.913 62.100 -0.041 0.000 1.146 26 T CB -0.366 68.489 68.868 -0.023 0.000 0.865 26 T HN 0.618 nan 8.240 nan 0.000 0.435 27 E N 0.748 120.861 120.200 -0.146 0.000 2.418 27 E HA 0.092 4.443 4.350 0.001 0.000 0.197 27 E C 1.806 178.292 176.600 -0.191 0.000 1.026 27 E CA 0.547 56.851 56.400 -0.161 0.000 0.862 27 E CB -0.703 28.878 29.700 -0.198 0.000 0.799 27 E HN 0.613 nan 8.360 nan 0.000 0.518 28 G N 2.351 111.002 108.800 -0.249 0.000 2.233 28 G HA2 -0.354 3.607 3.960 0.001 0.000 0.270 28 G HA3 -0.354 3.607 3.960 0.001 0.000 0.270 28 G C 0.226 174.969 174.900 -0.263 0.000 1.011 28 G CA 1.505 46.512 45.100 -0.155 0.000 0.762 28 G HN 0.460 nan 8.290 nan 0.000 0.511 29 K N -2.499 117.511 120.400 -0.650 0.000 2.556 29 K HA 0.695 5.016 4.320 0.001 0.000 0.289 29 K C -0.409 175.833 176.600 -0.597 0.000 1.040 29 K CA -0.857 55.166 56.287 -0.439 0.000 0.894 29 K CB 0.491 32.890 32.500 -0.168 0.000 1.547 29 K HN 0.131 nan 8.250 nan 0.000 0.417 30 c N 0.752 119.220 118.600 -0.220 0.000 2.539 30 c HA 0.848 5.419 4.570 0.001 0.000 0.392 30 c C 0.076 174.177 174.090 0.017 0.000 1.269 30 c CA 0.294 56.559 56.329 -0.106 0.000 2.250 30 c CB 0.313 42.853 42.510 0.050 0.000 2.584 30 c HN 0.751 nan 8.230 nan 0.000 0.589 31 A N 3.679 126.488 122.820 -0.018 0.000 2.566 31 A HA 0.909 5.229 4.320 0.001 0.000 0.292 31 A C -3.060 174.522 177.584 -0.005 0.000 1.112 31 A CA -1.238 50.828 52.037 0.047 0.000 0.707 31 A CB 1.294 20.200 19.000 -0.157 0.000 1.302 31 A HN 0.577 nan 8.150 nan 0.000 0.409 32 P HA 0.633 nan 4.420 nan 0.000 0.282 32 P C -0.993 176.196 177.300 -0.185 0.000 1.249 32 P CA -0.071 62.554 63.100 -0.792 0.000 0.806 32 P CB 0.481 31.599 31.700 -0.971 0.000 0.984 33 F N -0.446 119.234 119.950 -0.450 0.000 2.662 33 F HA 0.668 5.196 4.527 0.002 0.000 0.312 33 F C -1.777 173.752 175.800 -0.452 0.000 1.113 33 F CA -1.497 56.273 58.000 -0.384 0.000 0.951 33 F CB 1.081 39.967 39.000 -0.190 0.000 1.344 33 F HN 0.020 nan 8.300 nan 0.000 0.462 34 F N 3.025 122.879 119.950 -0.160 0.000 2.371 34 F HA 0.322 4.850 4.527 0.001 0.000 0.363 34 F C -0.462 175.221 175.800 -0.196 0.000 1.122 34 F CA -0.837 57.024 58.000 -0.231 0.000 1.129 34 F CB 0.669 39.618 39.000 -0.084 0.000 1.173 34 F HN 0.499 nan 8.300 nan 0.000 0.489 35 Y N 2.027 122.116 120.300 -0.353 0.000 2.304 35 Y HA 0.407 4.957 4.550 0.001 0.000 0.327 35 Y C 1.094 176.980 175.900 -0.023 0.000 1.209 35 Y CA -1.137 56.849 58.100 -0.190 0.000 1.299 35 Y CB 1.670 39.960 38.460 -0.283 0.000 1.249 35 Y HN 0.631 nan 8.280 nan 0.000 0.519 36 G N 1.325 109.831 108.800 -0.489 0.000 2.939 36 G HA2 0.335 4.295 3.960 0.001 0.000 0.210 36 G HA3 0.335 4.295 3.960 0.001 0.000 0.210 36 G C 0.968 175.529 174.900 -0.566 0.000 1.160 36 G CA 0.330 45.186 45.100 -0.407 0.000 0.770 36 G HN 1.531 nan 8.290 nan 0.000 0.543 37 G N -1.455 106.672 108.800 -1.122 0.000 2.259 37 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 37 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 37 G C 0.451 175.093 174.900 -0.429 0.000 1.001 37 G CA 0.394 45.120 45.100 -0.623 0.000 0.627 37 G HN 1.558 nan 8.290 nan 0.000 0.501 38 c N -1.582 116.755 118.600 -0.438 0.000 3.291 38 c HA 1.007 5.578 4.570 0.001 0.000 0.316 38 c C 1.520 175.685 174.090 0.124 0.000 1.391 38 c CA 0.415 56.727 56.329 -0.028 0.000 1.394 38 c CB 1.451 43.945 42.510 -0.028 0.000 1.744 38 c HN 2.561 nan 8.230 nan 0.000 0.461 39 G N 0.740 109.643 108.800 0.172 0.000 2.575 39 G HA2 0.418 4.379 3.960 0.001 0.000 0.267 39 G HA3 0.418 4.379 3.960 0.001 0.000 0.267 39 G C 1.055 176.104 174.900 0.248 0.000 1.264 39 G CA 1.433 46.627 45.100 0.157 0.000 0.935 39 G HN 3.439 nan 8.290 nan 0.000 0.568 40 G N -0.869 108.039 108.800 0.180 0.000 2.512 40 G HA2 0.335 4.295 3.960 0.001 0.000 0.240 40 G HA3 0.335 4.295 3.960 0.001 0.000 0.240 40 G C -0.092 174.843 174.900 0.058 0.000 1.246 40 G CA 1.131 46.325 45.100 0.156 0.000 0.919 40 G HN 2.941 nan 8.290 nan 0.000 0.577 41 N N -2.081 116.619 118.700 0.000 0.000 3.204 41 N HA 0.683 5.423 4.740 0.001 0.000 0.285 41 N C 0.343 175.797 175.510 -0.095 0.000 1.536 41 N CA -0.625 52.404 53.050 -0.036 0.000 0.832 41 N CB 0.577 39.043 38.487 -0.036 0.000 1.645 41 N HN 0.562 nan 8.380 nan 0.000 0.586 42 R N -1.267 119.175 120.500 -0.096 0.000 2.299 42 R HA 0.215 4.556 4.340 0.001 0.000 0.197 42 R C 0.035 176.157 176.300 -0.296 0.000 0.971 42 R CA -0.007 55.992 56.100 -0.168 0.000 1.030 42 R CB -0.583 29.660 30.300 -0.095 0.000 0.932 42 R HN 0.471 nan 8.270 nan 0.000 0.477 43 N N 2.158 120.756 118.700 -0.170 0.000 2.971 43 N HA -0.039 4.702 4.740 0.001 0.000 0.294 43 N C -1.184 174.225 175.510 -0.168 0.000 1.210 43 N CA 0.173 53.164 53.050 -0.098 0.000 1.157 43 N CB -0.291 38.249 38.487 0.089 0.000 1.450 43 N HN 0.062 nan 8.380 nan 0.000 0.527 44 N N 2.583 120.934 118.700 -0.581 0.000 2.812 44 N HA 0.167 4.908 4.740 0.001 0.000 0.262 44 N C -1.965 173.284 175.510 -0.435 0.000 1.241 44 N CA -0.262 52.651 53.050 -0.229 0.000 0.854 44 N CB -0.089 38.261 38.487 -0.228 0.000 1.506 44 N HN 0.011 nan 8.380 nan 0.000 0.576 45 F N 0.632 120.775 119.950 0.321 0.000 2.563 45 F HA 0.312 4.840 4.527 0.001 0.000 0.316 45 F C 1.550 177.558 175.800 0.347 0.000 1.076 45 F CA -0.889 57.310 58.000 0.331 0.000 0.921 45 F CB 1.865 41.070 39.000 0.342 0.000 1.209 45 F HN 0.282 nan 8.300 nan 0.000 0.462 46 D N 0.207 120.881 120.400 0.457 0.000 2.117 46 D HA -0.062 4.579 4.640 0.001 0.000 0.198 46 D C 0.616 177.146 176.300 0.384 0.000 0.982 46 D CA 1.474 55.664 54.000 0.318 0.000 0.828 46 D CB 0.303 41.203 40.800 0.168 0.000 0.967 46 D HN 0.574 nan 8.370 nan 0.000 0.464 47 T N -3.224 111.504 114.554 0.290 0.000 2.916 47 T HA 0.325 4.676 4.350 0.001 0.000 0.292 47 T C 0.769 175.197 174.700 -0.453 0.000 1.055 47 T CA -0.717 61.388 62.100 0.008 0.000 1.009 47 T CB 1.825 70.688 68.868 -0.008 0.000 1.118 47 T HN 0.030 nan 8.240 nan 0.000 0.497 48 E N 0.927 120.408 120.200 -1.199 0.000 2.023 48 E HA -0.248 4.103 4.350 0.001 0.000 0.196 48 E C 1.813 178.073 176.600 -0.566 0.000 1.003 48 E CA 1.907 57.487 56.400 -1.367 0.000 0.809 48 E CB -0.122 28.599 29.700 -1.632 0.000 0.755 48 E HN 0.763 nan 8.360 nan 0.000 0.449 49 E N 0.214 120.191 120.200 -0.371 0.000 2.086 49 E HA -0.281 4.070 4.350 0.001 0.000 0.200 49 E C 2.102 178.616 176.600 -0.143 0.000 1.012 49 E CA 1.474 57.752 56.400 -0.203 0.000 0.812 49 E CB -1.046 28.582 29.700 -0.119 0.000 0.743 49 E HN 0.502 nan 8.360 nan 0.000 0.453 50 Y N 1.439 121.605 120.300 -0.224 0.000 2.242 50 Y HA -0.176 4.375 4.550 0.002 0.000 0.291 50 Y C 2.693 178.344 175.900 -0.415 0.000 1.137 50 Y CA 0.966 58.944 58.100 -0.204 0.000 1.181 50 Y CB -0.638 37.780 38.460 -0.070 0.000 0.989 50 Y HN 0.298 nan 8.280 nan 0.000 0.527 51 c N -0.006 118.271 118.600 -0.537 0.000 2.432 51 c HA -0.182 4.389 4.570 0.001 0.000 0.277 51 c C 2.614 176.322 174.090 -0.637 0.000 1.249 51 c CA 1.420 57.171 56.329 -0.964 0.000 1.725 51 c CB -1.245 41.072 42.510 -0.321 0.000 2.028 51 c HN 0.593 nan 8.230 nan 0.000 0.477 52 M N 0.992 120.375 119.600 -0.362 0.000 2.296 52 M HA -0.002 4.478 4.480 0.001 0.000 0.265 52 M C 2.402 178.541 176.300 -0.269 0.000 1.064 52 M CA 1.629 56.793 55.300 -0.227 0.000 1.109 52 M CB -1.605 30.899 32.600 -0.160 0.000 1.396 52 M HN 0.593 nan 8.290 nan 0.000 0.430 53 A N -0.310 122.311 122.820 -0.331 0.000 1.877 53 A HA -0.085 4.236 4.320 0.001 0.000 0.216 53 A C 2.349 179.718 177.584 -0.359 0.000 1.186 53 A CA 1.812 53.674 52.037 -0.293 0.000 0.620 53 A CB -0.818 18.036 19.000 -0.244 0.000 0.822 53 A HN 0.293 nan 8.150 nan 0.000 0.443 54 V N -1.078 118.497 119.914 -0.565 0.000 2.591 54 V HA -0.098 4.023 4.120 0.001 0.000 0.249 54 V C 0.997 176.861 176.094 -0.385 0.000 1.053 54 V CA 0.767 62.781 62.300 -0.477 0.000 1.068 54 V CB -0.734 30.733 31.823 -0.593 0.000 0.689 54 V HN 0.601 nan 8.190 nan 0.000 0.462 55 c N -0.314 118.011 118.600 -0.458 0.000 2.454 55 c HA 0.785 5.356 4.570 0.001 0.000 0.336 55 c C 0.992 174.730 174.090 -0.586 0.000 1.189 55 c CA -0.638 55.358 56.329 -0.554 0.000 1.877 55 c CB 0.346 42.481 42.510 -0.625 0.000 2.348 55 c HN 0.763 nan 8.230 nan 0.000 0.508 56 G N 2.562 110.877 108.800 -0.809 0.000 3.032 56 G HA2 0.167 4.127 3.960 0.001 0.000 0.348 56 G HA3 0.167 4.127 3.960 0.001 0.000 0.348 56 G C 0.180 174.981 174.900 -0.164 0.000 1.541 56 G CA 0.369 45.171 45.100 -0.497 0.000 1.020 56 G HN 1.846 nan 8.290 nan 0.000 0.562 57 S N -2.063 113.604 115.700 -0.055 0.000 4.080 57 S HA 0.160 4.631 4.470 0.001 0.000 0.627 57 S C 0.882 175.454 174.600 -0.047 0.000 1.977 57 S CA 1.971 60.158 58.200 -0.021 0.000 4.141 57 S CB -1.435 61.762 63.200 -0.004 0.000 0.213 57 S HN 2.850 nan 8.310 nan 0.000 0.596 58 A N 0.535 123.327 122.820 -0.047 0.000 3.455 58 A HA 0.610 4.931 4.320 0.001 0.000 0.225 58 A C -0.239 177.315 177.584 -0.050 0.000 1.052 58 A CA -0.007 52.001 52.037 -0.048 0.000 1.005 58 A CB -0.077 18.903 19.000 -0.034 0.000 1.318 58 A HN 0.944 nan 8.150 nan 0.000 0.639 59 I N 0.000 120.530 120.570 -0.066 0.000 2.984 59 I HA 0.000 4.171 4.170 0.001 0.000 0.288 59 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 59 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 59 I HN 0.000 nan 8.210 nan 0.000 0.494