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_G 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 0.000 176.615 176.600 0.025 0.000 1.382 3 E CA 0.000 56.409 56.400 0.016 0.000 0.976 3 E CB 0.000 29.706 29.700 0.009 0.000 0.812 4 V N 3.138 123.068 119.914 0.027 0.000 0.643 4 V HA -0.524 3.595 4.120 -0.000 0.000 0.092 4 V C 1.540 177.690 176.094 0.094 0.000 1.401 4 V CA 3.045 65.373 62.300 0.046 0.000 3.251 4 V CB -0.981 30.876 31.823 0.056 0.000 0.503 4 V HN 0.834 nan 8.190 nan 0.000 0.504 5 c N 1.036 119.685 118.600 0.082 0.000 2.576 5 c HA 0.298 4.867 4.570 -0.000 0.000 0.267 5 c C 2.369 176.561 174.090 0.170 0.000 1.364 5 c CA 0.944 57.336 56.329 0.104 0.000 1.723 5 c CB -1.333 41.112 42.510 -0.108 0.000 1.778 5 c HN 0.954 nan 8.230 nan 0.000 0.572 6 S N -1.204 114.570 115.700 0.124 0.000 2.540 6 S HA 0.130 4.599 4.470 -0.000 0.000 0.222 6 S C 0.059 174.722 174.600 0.104 0.000 1.008 6 S CA -0.127 58.151 58.200 0.130 0.000 0.939 6 S CB -0.008 63.239 63.200 0.078 0.000 0.865 6 S HN 0.626 nan 8.310 nan 0.000 0.499 7 E N 1.971 122.221 120.200 0.084 0.000 2.404 7 E HA 0.177 4.526 4.350 -0.000 0.000 0.261 7 E C -0.214 176.392 176.600 0.011 0.000 1.074 7 E CA -0.111 56.310 56.400 0.034 0.000 0.917 7 E CB 0.487 30.194 29.700 0.011 0.000 0.965 7 E HN 0.426 nan 8.360 nan 0.000 0.433 8 Q N 0.747 120.518 119.800 -0.047 0.000 2.373 8 Q HA 0.231 4.570 4.340 -0.000 0.000 0.255 8 Q C -0.634 175.189 176.000 -0.295 0.000 0.980 8 Q CA -0.391 55.331 55.803 -0.134 0.000 0.882 8 Q CB 0.977 29.647 28.738 -0.113 0.000 1.249 8 Q HN 0.542 nan 8.270 nan 0.000 0.438 9 A N 3.274 125.730 122.820 -0.607 0.000 2.473 9 A HA 0.055 4.375 4.320 -0.000 0.000 0.282 9 A C -0.326 176.902 177.584 -0.593 0.000 1.163 9 A CA 0.008 51.427 52.037 -1.030 0.000 0.827 9 A CB -0.117 17.730 19.000 -1.921 0.000 1.098 9 A HN 0.618 nan 8.150 nan 0.000 0.515 10 E N 1.845 121.848 120.200 -0.329 0.000 2.156 10 E HA 0.209 4.558 4.350 -0.000 0.000 0.279 10 E C 1.068 177.820 176.600 0.252 0.000 0.965 10 E CA 0.150 56.531 56.400 -0.032 0.000 0.789 10 E CB 1.292 31.003 29.700 0.018 0.000 1.098 10 E HN 0.767 nan 8.360 nan 0.000 0.397 11 T N 0.971 115.679 114.554 0.257 0.000 3.023 11 T HA 0.128 4.478 4.350 -0.000 0.000 0.266 11 T C 0.995 175.837 174.700 0.237 0.000 1.093 11 T CA 0.680 62.993 62.100 0.356 0.000 1.129 11 T CB -0.131 68.863 68.868 0.209 0.000 0.899 11 T HN 0.761 nan 8.240 nan 0.000 0.491 12 G N 1.676 110.576 108.800 0.167 0.000 2.782 12 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.228 12 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.228 12 G C -1.942 172.970 174.900 0.020 0.000 1.372 12 G CA -0.302 44.858 45.100 0.100 0.000 0.862 12 G HN 0.303 nan 8.290 nan 0.000 0.547 13 P HA 0.227 nan 4.420 nan 0.000 0.230 13 P C 1.040 178.314 177.300 -0.043 0.000 1.168 13 P CA 0.714 63.805 63.100 -0.015 0.000 0.793 13 P CB 0.210 31.906 31.700 -0.006 0.000 0.851 14 c N 0.640 119.191 118.600 -0.080 0.000 2.595 14 c HA 0.235 4.805 4.570 -0.000 0.000 0.384 14 c C 1.491 175.514 174.090 -0.111 0.000 1.289 14 c CA -0.118 56.153 56.329 -0.098 0.000 2.372 14 c CB -0.132 42.303 42.510 -0.124 0.000 2.593 14 c HN 0.155 nan 8.230 nan 0.000 0.639 15 K N 0.850 121.195 120.400 -0.092 0.000 2.681 15 K HA 0.356 4.675 4.320 -0.000 0.000 0.211 15 K C 0.396 176.941 176.600 -0.092 0.000 1.075 15 K CA -0.110 56.129 56.287 -0.081 0.000 1.141 15 K CB 0.286 32.751 32.500 -0.058 0.000 0.896 15 K HN 0.749 nan 8.250 nan 0.000 0.470 16 A N 0.801 123.550 122.820 -0.119 0.000 2.249 16 A HA 0.526 4.845 4.320 -0.000 0.000 0.281 16 A C -0.296 177.217 177.584 -0.118 0.000 1.127 16 A CA -0.413 51.555 52.037 -0.115 0.000 0.833 16 A CB 0.469 19.398 19.000 -0.119 0.000 1.140 16 A HN 0.357 nan 8.150 nan 0.000 0.502 17 M N 1.509 121.044 119.600 -0.109 0.000 1.956 17 M HA 0.425 4.905 4.480 -0.000 0.000 0.256 17 M C -2.006 174.267 176.300 -0.045 0.000 0.869 17 M CA -0.042 55.182 55.300 -0.125 0.000 0.886 17 M CB 0.120 32.559 32.600 -0.267 0.000 1.739 17 M HN 0.571 nan 8.290 nan 0.000 0.381 18 I N 1.945 122.548 120.570 0.055 0.000 2.362 18 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 18 I C 0.222 176.418 176.117 0.132 0.000 0.994 18 I CA -0.415 60.943 61.300 0.096 0.000 1.158 18 I CB 2.194 40.251 38.000 0.096 0.000 1.315 18 I HN 0.479 nan 8.210 nan 0.000 0.451 19 S N 7.376 123.162 115.700 0.142 0.000 2.498 19 S HA 0.369 4.839 4.470 -0.000 0.000 0.281 19 S C -0.019 174.498 174.600 -0.137 0.000 1.265 19 S CA -0.385 57.812 58.200 -0.005 0.000 1.071 19 S CB 0.021 63.254 63.200 0.055 0.000 0.894 19 S HN 0.489 nan 8.310 nan 0.000 0.491 20 R N 1.188 121.436 120.500 -0.420 0.000 2.795 20 R HA 0.488 4.828 4.340 -0.000 0.000 0.268 20 R C -1.668 174.469 176.300 -0.272 0.000 1.041 20 R CA -0.842 55.095 56.100 -0.271 0.000 0.927 20 R CB 1.198 31.282 30.300 -0.361 0.000 1.235 20 R HN 0.527 nan 8.270 nan 0.000 0.463 21 W N 0.662 122.133 121.300 0.286 0.000 2.864 21 W HA 0.505 5.165 4.660 -0.000 0.000 0.343 21 W C -0.590 176.355 176.519 0.710 0.000 1.109 21 W CA -0.491 57.128 57.345 0.456 0.000 1.192 21 W CB 1.089 30.713 29.460 0.274 0.000 1.426 21 W HN 0.513 nan 8.180 nan 0.000 0.529 22 Y N -0.022 120.650 120.300 0.619 0.000 2.609 22 Y HA 0.747 5.297 4.550 -0.000 0.000 0.342 22 Y C -1.700 174.411 175.900 0.352 0.000 1.058 22 Y CA -2.411 55.942 58.100 0.422 0.000 1.055 22 Y CB 1.237 39.692 38.460 -0.010 0.000 1.292 22 Y HN 0.343 nan 8.280 nan 0.000 0.476 23 F N 3.022 122.998 119.950 0.043 0.000 2.411 23 F HA 0.316 4.842 4.527 -0.000 0.000 0.350 23 F C -0.268 175.435 175.800 -0.162 0.000 1.114 23 F CA -0.364 57.556 58.000 -0.133 0.000 1.135 23 F CB 0.721 39.711 39.000 -0.016 0.000 1.120 23 F HN 0.656 nan 8.300 nan 0.000 0.495 24 D N 5.687 125.609 120.400 -0.796 0.000 2.373 24 D HA 0.135 4.775 4.640 -0.000 0.000 0.227 24 D C 1.189 177.213 176.300 -0.461 0.000 1.091 24 D CA -0.136 53.608 54.000 -0.426 0.000 0.840 24 D CB 1.615 42.176 40.800 -0.399 0.000 1.060 24 D HN 0.487 nan 8.370 nan 0.000 0.502 25 V N 2.288 122.156 119.914 -0.076 0.000 2.490 25 V HA -0.168 3.951 4.120 -0.000 0.000 0.250 25 V C 1.949 178.025 176.094 -0.030 0.000 1.061 25 V CA 1.552 63.886 62.300 0.055 0.000 1.064 25 V CB -1.112 30.790 31.823 0.132 0.000 0.670 25 V HN 0.450 nan 8.190 nan 0.000 0.461 26 T N 0.146 114.667 114.554 -0.055 0.000 2.904 26 T HA -0.040 4.309 4.350 -0.000 0.000 0.267 26 T C 1.777 176.428 174.700 -0.082 0.000 1.059 26 T CA 1.560 63.633 62.100 -0.045 0.000 1.137 26 T CB -0.242 68.611 68.868 -0.024 0.000 0.879 26 T HN 0.572 nan 8.240 nan 0.000 0.467 27 E N 0.314 120.420 120.200 -0.156 0.000 2.385 27 E HA 0.164 4.514 4.350 -0.000 0.000 0.194 27 E C 1.739 178.226 176.600 -0.189 0.000 1.013 27 E CA 0.492 56.792 56.400 -0.166 0.000 0.866 27 E CB -0.362 29.218 29.700 -0.200 0.000 0.832 27 E HN 0.531 nan 8.360 nan 0.000 0.500 28 G N 2.161 110.810 108.800 -0.252 0.000 2.153 28 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 28 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 28 G C 0.181 174.935 174.900 -0.244 0.000 0.994 28 G CA 1.156 46.167 45.100 -0.149 0.000 0.698 28 G HN 0.413 nan 8.290 nan 0.000 0.521 29 K N -2.211 117.800 120.400 -0.649 0.000 2.615 29 K HA 0.653 4.972 4.320 -0.000 0.000 0.291 29 K C -0.378 175.854 176.600 -0.614 0.000 1.017 29 K CA -0.829 55.192 56.287 -0.444 0.000 0.882 29 K CB 0.459 32.850 32.500 -0.181 0.000 1.522 29 K HN 0.179 nan 8.250 nan 0.000 0.412 30 c N 1.094 119.547 118.600 -0.246 0.000 2.605 30 c HA 0.776 5.345 4.570 -0.000 0.000 0.404 30 c C 0.289 174.366 174.090 -0.022 0.000 1.284 30 c CA 0.162 56.410 56.329 -0.135 0.000 2.199 30 c CB 0.094 42.637 42.510 0.054 0.000 2.647 30 c HN 0.751 nan 8.230 nan 0.000 0.604 31 A N 4.201 126.948 122.820 -0.122 0.000 2.469 31 A HA 0.925 5.245 4.320 -0.000 0.000 0.299 31 A C -2.939 174.694 177.584 0.082 0.000 1.098 31 A CA -1.344 50.691 52.037 -0.004 0.000 0.737 31 A CB 1.244 20.136 19.000 -0.181 0.000 1.312 31 A HN 0.608 nan 8.150 nan 0.000 0.414 32 P HA 0.673 nan 4.420 nan 0.000 0.279 32 P C -0.930 176.294 177.300 -0.128 0.000 1.252 32 P CA -0.140 62.557 63.100 -0.673 0.000 0.811 32 P CB 0.546 31.621 31.700 -1.042 0.000 1.035 33 F N -1.299 118.368 119.950 -0.471 0.000 2.741 33 F HA 0.658 5.184 4.527 -0.000 0.000 0.313 33 F C -2.006 173.491 175.800 -0.507 0.000 1.153 33 F CA -1.369 56.377 58.000 -0.423 0.000 0.931 33 F CB 0.922 39.803 39.000 -0.198 0.000 1.335 33 F HN 0.035 nan 8.300 nan 0.000 0.460 34 F N 2.426 122.297 119.950 -0.133 0.000 2.411 34 F HA 0.427 4.954 4.527 -0.000 0.000 0.352 34 F C -0.842 174.873 175.800 -0.141 0.000 1.123 34 F CA -0.965 56.901 58.000 -0.223 0.000 1.044 34 F CB 1.324 40.275 39.000 -0.081 0.000 1.135 34 F HN 0.547 nan 8.300 nan 0.000 0.461 35 Y N 1.706 121.873 120.300 -0.221 0.000 2.361 35 Y HA 0.511 5.061 4.550 -0.000 0.000 0.332 35 Y C 0.859 176.760 175.900 0.002 0.000 1.101 35 Y CA -1.366 56.678 58.100 -0.093 0.000 1.137 35 Y CB 1.987 40.311 38.460 -0.228 0.000 1.207 35 Y HN 0.645 nan 8.280 nan 0.000 0.463 36 G N 1.702 110.238 108.800 -0.441 0.000 2.813 36 G HA2 0.315 4.275 3.960 -0.000 0.000 0.209 36 G HA3 0.315 4.275 3.960 -0.000 0.000 0.209 36 G C 0.967 175.529 174.900 -0.564 0.000 1.150 36 G CA 0.324 45.187 45.100 -0.394 0.000 0.785 36 G HN 1.641 nan 8.290 nan 0.000 0.535 37 G N -1.676 106.420 108.800 -1.173 0.000 2.201 37 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.212 37 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.212 37 G C 0.341 175.032 174.900 -0.349 0.000 0.994 37 G CA 0.336 45.057 45.100 -0.631 0.000 0.644 37 G HN 1.545 nan 8.290 nan 0.000 0.508 38 c N -1.794 116.589 118.600 -0.361 0.000 3.239 38 c HA 0.996 5.566 4.570 -0.000 0.000 0.317 38 c C 1.539 175.693 174.090 0.106 0.000 1.310 38 c CA 0.354 56.674 56.329 -0.015 0.000 1.371 38 c CB 1.490 43.983 42.510 -0.028 0.000 1.714 38 c HN 2.477 nan 8.230 nan 0.000 0.473 39 G N 1.227 110.122 108.800 0.160 0.000 2.564 39 G HA2 0.391 4.351 3.960 -0.000 0.000 0.273 39 G HA3 0.391 4.351 3.960 -0.000 0.000 0.273 39 G C 1.123 176.173 174.900 0.251 0.000 1.242 39 G CA 1.606 46.797 45.100 0.152 0.000 0.951 39 G HN 3.421 nan 8.290 nan 0.000 0.564 40 G N -0.717 108.197 108.800 0.191 0.000 2.512 40 G HA2 0.277 4.237 3.960 -0.000 0.000 0.254 40 G HA3 0.277 4.237 3.960 -0.000 0.000 0.254 40 G C 0.025 174.967 174.900 0.069 0.000 1.199 40 G CA 1.389 46.594 45.100 0.175 0.000 0.941 40 G HN 2.891 nan 8.290 nan 0.000 0.569 41 N N -2.680 116.024 118.700 0.007 0.000 3.316 41 N HA 0.717 5.456 4.740 -0.000 0.000 0.300 41 N C 0.498 175.949 175.510 -0.098 0.000 1.567 41 N CA -0.634 52.396 53.050 -0.034 0.000 0.821 41 N CB 0.556 39.024 38.487 -0.032 0.000 1.748 41 N HN 0.443 nan 8.380 nan 0.000 0.603 42 R N -0.976 119.465 120.500 -0.099 0.000 2.275 42 R HA 0.235 4.575 4.340 -0.000 0.000 0.199 42 R C 0.030 176.147 176.300 -0.304 0.000 0.989 42 R CA 0.153 56.151 56.100 -0.169 0.000 1.016 42 R CB -1.071 29.176 30.300 -0.089 0.000 0.918 42 R HN 0.609 nan 8.270 nan 0.000 0.473 43 N N 2.032 120.634 118.700 -0.163 0.000 3.178 43 N HA -0.042 4.698 4.740 -0.000 0.000 0.300 43 N C -1.220 174.240 175.510 -0.084 0.000 1.242 43 N CA 0.125 53.142 53.050 -0.055 0.000 1.192 43 N CB -0.522 38.038 38.487 0.121 0.000 1.463 43 N HN -0.000 nan 8.380 nan 0.000 0.539 44 N N 2.118 120.514 118.700 -0.506 0.000 2.699 44 N HA 0.171 4.911 4.740 -0.000 0.000 0.271 44 N C -1.871 173.373 175.510 -0.443 0.000 1.216 44 N CA -0.255 52.692 53.050 -0.171 0.000 0.844 44 N CB -0.036 38.314 38.487 -0.229 0.000 1.462 44 N HN -0.043 nan 8.380 nan 0.000 0.555 45 F N 0.462 120.596 119.950 0.308 0.000 2.598 45 F HA 0.350 4.877 4.527 -0.000 0.000 0.327 45 F C 1.747 177.754 175.800 0.345 0.000 1.057 45 F CA -0.836 57.357 58.000 0.321 0.000 0.957 45 F CB 1.267 40.456 39.000 0.316 0.000 1.278 45 F HN 0.268 nan 8.300 nan 0.000 0.484 46 D N -1.139 119.558 120.400 0.496 0.000 2.277 46 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 46 D C 0.156 176.712 176.300 0.427 0.000 0.962 46 D CA 0.882 55.095 54.000 0.355 0.000 0.865 46 D CB 0.049 40.969 40.800 0.200 0.000 0.939 46 D HN 0.347 nan 8.370 nan 0.000 0.510 47 T N -0.121 114.634 114.554 0.335 0.000 2.993 47 T HA 0.081 4.431 4.350 -0.000 0.000 0.312 47 T C 0.343 174.741 174.700 -0.503 0.000 1.115 47 T CA -0.664 61.403 62.100 -0.055 0.000 1.027 47 T CB 2.724 71.597 68.868 0.009 0.000 1.116 47 T HN -0.002 nan 8.240 nan 0.000 0.464 48 E N 1.783 121.160 120.200 -1.372 0.000 2.085 48 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 48 E C 1.103 177.368 176.600 -0.559 0.000 0.994 48 E CA 1.831 57.430 56.400 -1.335 0.000 0.801 48 E CB 0.220 28.861 29.700 -1.765 0.000 0.743 48 E HN 0.594 nan 8.360 nan 0.000 0.453 49 E N -0.068 119.896 120.200 -0.392 0.000 2.038 49 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 49 E C 1.751 178.268 176.600 -0.138 0.000 1.000 49 E CA 1.487 57.764 56.400 -0.206 0.000 0.803 49 E CB -0.606 29.018 29.700 -0.126 0.000 0.750 49 E HN 0.373 nan 8.360 nan 0.000 0.448 50 Y N 0.551 120.718 120.300 -0.223 0.000 2.181 50 Y HA -0.279 4.271 4.550 -0.000 0.000 0.288 50 Y C 2.441 178.101 175.900 -0.401 0.000 1.146 50 Y CA 1.127 59.107 58.100 -0.201 0.000 1.164 50 Y CB -0.810 37.608 38.460 -0.069 0.000 0.982 50 Y HN 0.250 nan 8.280 nan 0.000 0.515 51 c N 0.111 118.381 118.600 -0.550 0.000 2.432 51 c HA -0.212 4.358 4.570 -0.000 0.000 0.277 51 c C 2.650 176.384 174.090 -0.593 0.000 1.249 51 c CA 1.583 57.363 56.329 -0.915 0.000 1.725 51 c CB -1.298 41.024 42.510 -0.314 0.000 2.028 51 c HN 0.615 nan 8.230 nan 0.000 0.477 52 M N 1.192 120.598 119.600 -0.323 0.000 2.117 52 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 52 M C 2.537 178.679 176.300 -0.264 0.000 1.065 52 M CA 2.029 57.209 55.300 -0.200 0.000 1.114 52 M CB -1.861 30.661 32.600 -0.129 0.000 1.361 52 M HN 0.573 nan 8.290 nan 0.000 0.408 53 A N -0.157 122.494 122.820 -0.283 0.000 1.883 53 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 53 A C 2.379 179.761 177.584 -0.338 0.000 1.186 53 A CA 2.136 54.026 52.037 -0.246 0.000 0.624 53 A CB -0.967 17.942 19.000 -0.152 0.000 0.822 53 A HN 0.328 nan 8.150 nan 0.000 0.444 54 V N -2.074 117.498 119.914 -0.569 0.000 2.719 54 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 54 V C 1.944 177.770 176.094 -0.447 0.000 1.065 54 V CA 1.733 63.711 62.300 -0.538 0.000 1.086 54 V CB -0.373 30.979 31.823 -0.786 0.000 0.700 54 V HN 0.709 nan 8.190 nan 0.000 0.467 55 c N -0.860 117.416 118.600 -0.539 0.000 3.545 55 c HA 0.508 5.077 4.570 -0.000 0.000 0.368 55 c C 1.694 175.274 174.090 -0.851 0.000 1.400 55 c CA -0.409 55.498 56.329 -0.704 0.000 1.848 55 c CB -0.574 41.443 42.510 -0.823 0.000 2.576 55 c HN 0.535 nan 8.230 nan 0.000 0.683 56 G N 0.313 108.833 108.800 -0.468 0.000 2.611 56 G HA2 0.390 4.350 3.960 -0.000 0.000 0.273 56 G HA3 0.390 4.350 3.960 -0.000 0.000 0.273 56 G C -0.289 174.494 174.900 -0.196 0.000 1.305 56 G CA 0.216 45.172 45.100 -0.240 0.000 1.010 56 G HN 0.330 nan 8.290 nan 0.000 0.509 57 S N -0.755 114.894 115.700 -0.085 0.000 2.389 57 S HA 0.599 5.069 4.470 -0.000 0.000 0.201 57 S C 0.249 174.825 174.600 -0.039 0.000 1.422 57 S CA -0.106 58.054 58.200 -0.068 0.000 1.216 57 S CB -0.244 62.927 63.200 -0.049 0.000 1.130 57 S HN 1.045 nan 8.310 nan 0.000 0.465 58 A N 3.517 126.309 122.820 -0.047 0.000 2.259 58 A HA 0.828 5.148 4.320 -0.000 0.000 0.278 58 A C 0.643 178.210 177.584 -0.029 0.000 1.107 58 A CA -0.554 51.462 52.037 -0.036 0.000 0.828 58 A CB -0.204 18.771 19.000 -0.042 0.000 1.111 58 A HN 1.012 nan 8.150 nan 0.000 0.498 59 I N 0.000 120.556 120.570 -0.024 0.000 2.984 59 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 59 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 59 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 59 I HN 0.000 nan 8.210 nan 0.000 0.494