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_H 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 0.000 176.618 176.600 0.029 0.000 1.382 3 E CA 0.000 56.412 56.400 0.019 0.000 0.976 3 E CB 0.000 29.710 29.700 0.017 0.000 0.812 4 V N 1.574 121.508 119.914 0.033 0.000 2.307 4 V HA -0.134 3.986 4.120 0.000 0.000 0.245 4 V C 1.615 177.765 176.094 0.092 0.000 1.045 4 V CA 2.194 64.523 62.300 0.048 0.000 1.024 4 V CB -0.329 31.528 31.823 0.057 0.000 0.651 4 V HN 0.816 nan 8.190 nan 0.000 0.449 5 c N 1.662 120.319 118.600 0.096 0.000 2.511 5 c HA 0.101 4.671 4.570 0.000 0.000 0.277 5 c C 2.767 176.994 174.090 0.228 0.000 1.451 5 c CA 1.026 57.443 56.329 0.147 0.000 1.735 5 c CB -1.840 40.641 42.510 -0.048 0.000 1.704 5 c HN 0.858 nan 8.230 nan 0.000 0.571 6 S N -0.874 114.916 115.700 0.150 0.000 2.506 6 S HA 0.095 4.565 4.470 0.000 0.000 0.219 6 S C 0.235 174.898 174.600 0.104 0.000 1.031 6 S CA -0.126 58.162 58.200 0.146 0.000 0.911 6 S CB -0.139 63.117 63.200 0.094 0.000 0.812 6 S HN 0.656 nan 8.310 nan 0.000 0.497 7 E N 1.935 122.180 120.200 0.074 0.000 2.436 7 E HA 0.077 4.427 4.350 0.000 0.000 0.262 7 E C -0.166 176.425 176.600 -0.015 0.000 1.063 7 E CA 0.232 56.644 56.400 0.021 0.000 0.944 7 E CB 0.333 30.032 29.700 -0.001 0.000 0.950 7 E HN 0.471 nan 8.360 nan 0.000 0.444 8 Q N 0.487 120.242 119.800 -0.074 0.000 2.340 8 Q HA 0.263 4.603 4.340 0.000 0.000 0.249 8 Q C -0.596 175.201 176.000 -0.340 0.000 0.957 8 Q CA -0.520 55.179 55.803 -0.173 0.000 0.882 8 Q CB 1.062 29.718 28.738 -0.136 0.000 1.235 8 Q HN 0.556 nan 8.270 nan 0.000 0.439 9 A N 3.278 125.692 122.820 -0.677 0.000 2.500 9 A HA 0.007 4.328 4.320 0.000 0.000 0.285 9 A C -0.288 176.954 177.584 -0.570 0.000 1.183 9 A CA 0.199 51.581 52.037 -1.091 0.000 0.851 9 A CB -0.214 17.652 19.000 -1.890 0.000 1.091 9 A HN 0.609 nan 8.150 nan 0.000 0.521 10 E N 1.995 122.019 120.200 -0.293 0.000 2.134 10 E HA 0.155 4.505 4.350 0.000 0.000 0.278 10 E C 1.102 177.873 176.600 0.285 0.000 0.959 10 E CA 0.060 56.461 56.400 0.001 0.000 0.783 10 E CB 1.360 31.073 29.700 0.023 0.000 1.095 10 E HN 0.752 nan 8.360 nan 0.000 0.399 11 T N 2.112 116.817 114.554 0.252 0.000 2.788 11 T HA -0.002 4.348 4.350 0.000 0.000 0.268 11 T C 0.920 175.735 174.700 0.191 0.000 1.044 11 T CA 1.310 63.579 62.100 0.281 0.000 1.139 11 T CB -0.198 68.762 68.868 0.153 0.000 0.867 11 T HN 0.815 nan 8.240 nan 0.000 0.454 12 G N 0.693 109.578 108.800 0.141 0.000 2.757 12 G HA2 -0.068 3.892 3.960 0.000 0.000 0.638 12 G HA3 -0.068 3.892 3.960 0.000 0.000 0.638 12 G C -2.047 172.861 174.900 0.013 0.000 1.344 12 G CA -0.305 44.846 45.100 0.086 0.000 0.855 12 G HN 0.257 nan 8.290 nan 0.000 0.537 13 P HA 0.200 nan 4.420 nan 0.000 0.221 13 P C 1.290 178.562 177.300 -0.046 0.000 1.155 13 P CA 0.866 63.955 63.100 -0.018 0.000 0.812 13 P CB 0.147 31.842 31.700 -0.009 0.000 0.801 14 c N 0.458 119.010 118.600 -0.081 0.000 2.639 14 c HA 0.174 4.744 4.570 0.000 0.000 0.360 14 c C 1.552 175.575 174.090 -0.111 0.000 1.351 14 c CA 0.068 56.337 56.329 -0.100 0.000 2.408 14 c CB -0.371 42.063 42.510 -0.127 0.000 2.517 14 c HN 0.193 nan 8.230 nan 0.000 0.696 15 K N 0.356 120.698 120.400 -0.098 0.000 2.646 15 K HA 0.337 4.658 4.320 0.000 0.000 0.206 15 K C 0.336 176.881 176.600 -0.092 0.000 1.069 15 K CA -0.129 56.108 56.287 -0.084 0.000 1.067 15 K CB 0.485 32.949 32.500 -0.060 0.000 0.807 15 K HN 0.728 nan 8.250 nan 0.000 0.482 16 A N 0.997 123.746 122.820 -0.118 0.000 2.292 16 A HA 0.413 4.733 4.320 0.000 0.000 0.265 16 A C -0.129 177.392 177.584 -0.104 0.000 1.133 16 A CA -0.174 51.799 52.037 -0.106 0.000 0.807 16 A CB 0.312 19.246 19.000 -0.111 0.000 1.102 16 A HN 0.361 nan 8.150 nan 0.000 0.502 17 M N 1.429 120.979 119.600 -0.083 0.000 1.949 17 M HA 0.416 4.896 4.480 0.000 0.000 0.234 17 M C -1.856 174.461 176.300 0.028 0.000 0.855 17 M CA -0.031 55.224 55.300 -0.075 0.000 0.800 17 M CB -0.011 32.465 32.600 -0.207 0.000 1.697 17 M HN 0.565 nan 8.290 nan 0.000 0.357 18 I N 1.082 121.705 120.570 0.087 0.000 2.359 18 I HA 0.285 4.455 4.170 0.000 0.000 0.294 18 I C 0.471 176.660 176.117 0.121 0.000 0.987 18 I CA -0.602 60.767 61.300 0.115 0.000 1.225 18 I CB 2.080 40.142 38.000 0.103 0.000 1.366 18 I HN 0.437 nan 8.210 nan 0.000 0.466 19 S N 6.133 121.894 115.700 0.101 0.000 2.481 19 S HA 0.308 4.778 4.470 0.000 0.000 0.282 19 S C -0.037 174.451 174.600 -0.186 0.000 1.243 19 S CA -0.320 57.812 58.200 -0.113 0.000 1.078 19 S CB -0.303 62.886 63.200 -0.019 0.000 0.916 19 S HN 0.372 nan 8.310 nan 0.000 0.495 20 R N 1.890 122.110 120.500 -0.467 0.000 2.869 20 R HA 0.522 4.862 4.340 0.000 0.000 0.263 20 R C -1.593 174.533 176.300 -0.290 0.000 1.066 20 R CA -0.771 55.157 56.100 -0.286 0.000 0.960 20 R CB 0.868 30.884 30.300 -0.473 0.000 1.221 20 R HN 0.578 nan 8.270 nan 0.000 0.474 21 W N 0.584 122.069 121.300 0.310 0.000 2.936 21 W HA 0.513 5.173 4.660 0.000 0.000 0.338 21 W C -0.526 176.385 176.519 0.653 0.000 1.121 21 W CA -0.503 57.106 57.345 0.440 0.000 1.209 21 W CB 1.101 30.718 29.460 0.261 0.000 1.420 21 W HN 0.483 nan 8.180 nan 0.000 0.516 22 Y N 0.315 120.945 120.300 0.551 0.000 2.553 22 Y HA 0.721 5.271 4.550 0.000 0.000 0.347 22 Y C -1.484 174.608 175.900 0.320 0.000 1.019 22 Y CA -2.386 55.919 58.100 0.341 0.000 1.032 22 Y CB 1.090 39.479 38.460 -0.119 0.000 1.284 22 Y HN 0.341 nan 8.280 nan 0.000 0.466 23 F N 3.722 123.725 119.950 0.088 0.000 2.445 23 F HA 0.275 4.802 4.527 0.000 0.000 0.359 23 F C -0.117 175.620 175.800 -0.106 0.000 1.101 23 F CA -0.345 57.608 58.000 -0.079 0.000 1.177 23 F CB 0.526 39.532 39.000 0.009 0.000 1.110 23 F HN 0.683 nan 8.300 nan 0.000 0.522 24 D N 5.972 125.844 120.400 -0.881 0.000 2.373 24 D HA 0.103 4.743 4.640 0.000 0.000 0.227 24 D C 1.150 177.061 176.300 -0.649 0.000 1.091 24 D CA -0.094 53.597 54.000 -0.514 0.000 0.840 24 D CB 1.637 42.186 40.800 -0.418 0.000 1.060 24 D HN 0.537 nan 8.370 nan 0.000 0.502 25 V N 2.429 122.176 119.914 -0.278 0.000 2.515 25 V HA -0.149 3.971 4.120 0.000 0.000 0.250 25 V C 1.817 177.836 176.094 -0.125 0.000 1.058 25 V CA 1.646 63.864 62.300 -0.137 0.000 1.064 25 V CB -0.865 31.002 31.823 0.073 0.000 0.675 25 V HN 0.483 nan 8.190 nan 0.000 0.461 26 T N 0.868 115.355 114.554 -0.112 0.000 2.746 26 T HA -0.125 4.225 4.350 0.000 0.000 0.267 26 T C 1.664 176.303 174.700 -0.100 0.000 1.039 26 T CA 2.165 64.220 62.100 -0.075 0.000 1.142 26 T CB -0.292 68.546 68.868 -0.049 0.000 0.866 26 T HN 0.723 nan 8.240 nan 0.000 0.444 27 E N -0.047 120.051 120.200 -0.171 0.000 2.474 27 E HA 0.269 4.620 4.350 0.000 0.000 0.195 27 E C 1.340 177.831 176.600 -0.181 0.000 1.039 27 E CA 0.045 56.353 56.400 -0.153 0.000 0.881 27 E CB 0.296 29.906 29.700 -0.150 0.000 0.970 27 E HN 0.484 nan 8.360 nan 0.000 0.486 28 G N 2.930 111.573 108.800 -0.262 0.000 2.258 28 G HA2 -0.345 3.615 3.960 0.000 0.000 0.274 28 G HA3 -0.345 3.615 3.960 0.000 0.000 0.274 28 G C 0.061 174.870 174.900 -0.151 0.000 1.021 28 G CA 1.578 46.594 45.100 -0.140 0.000 0.798 28 G HN 0.379 nan 8.290 nan 0.000 0.507 29 K N -2.249 117.864 120.400 -0.479 0.000 2.522 29 K HA 0.739 5.059 4.320 0.000 0.000 0.275 29 K C -0.293 176.100 176.600 -0.345 0.000 1.006 29 K CA -1.001 55.161 56.287 -0.209 0.000 0.890 29 K CB 0.706 33.147 32.500 -0.100 0.000 1.475 29 K HN 0.085 nan 8.250 nan 0.000 0.441 30 c N 1.077 119.642 118.600 -0.059 0.000 2.539 30 c HA 0.808 5.378 4.570 0.000 0.000 0.392 30 c C 0.246 174.374 174.090 0.063 0.000 1.269 30 c CA 0.160 56.484 56.329 -0.008 0.000 2.250 30 c CB 0.086 42.661 42.510 0.107 0.000 2.584 30 c HN 0.794 nan 8.230 nan 0.000 0.589 31 A N 4.288 127.081 122.820 -0.046 0.000 2.527 31 A HA 0.961 5.282 4.320 0.000 0.000 0.293 31 A C -2.978 174.568 177.584 -0.064 0.000 1.117 31 A CA -1.289 50.745 52.037 -0.006 0.000 0.723 31 A CB 1.332 20.198 19.000 -0.222 0.000 1.313 31 A HN 0.594 nan 8.150 nan 0.000 0.411 32 P HA 0.706 nan 4.420 nan 0.000 0.284 32 P C -1.035 176.186 177.300 -0.131 0.000 1.258 32 P CA -0.235 62.417 63.100 -0.746 0.000 0.824 32 P CB 0.688 31.775 31.700 -1.021 0.000 1.038 33 F N -1.321 118.338 119.950 -0.486 0.000 2.741 33 F HA 0.664 5.191 4.527 0.001 0.000 0.313 33 F C -1.949 173.542 175.800 -0.515 0.000 1.153 33 F CA -1.405 56.361 58.000 -0.390 0.000 0.931 33 F CB 0.911 39.834 39.000 -0.128 0.000 1.335 33 F HN 0.015 nan 8.300 nan 0.000 0.460 34 F N 2.485 122.299 119.950 -0.226 0.000 2.415 34 F HA 0.425 4.952 4.527 -0.000 0.000 0.348 34 F C -0.597 175.032 175.800 -0.285 0.000 1.119 34 F CA -0.863 56.957 58.000 -0.300 0.000 1.069 34 F CB 1.186 40.115 39.000 -0.118 0.000 1.124 34 F HN 0.553 nan 8.300 nan 0.000 0.472 35 Y N 1.508 121.607 120.300 -0.335 0.000 2.387 35 Y HA 0.527 5.077 4.550 -0.000 0.000 0.330 35 Y C 0.927 176.807 175.900 -0.033 0.000 1.133 35 Y CA -1.365 56.617 58.100 -0.196 0.000 1.152 35 Y CB 1.935 40.221 38.460 -0.290 0.000 1.215 35 Y HN 0.647 nan 8.280 nan 0.000 0.466 36 G N 1.333 109.829 108.800 -0.506 0.000 2.712 36 G HA2 0.310 4.270 3.960 0.000 0.000 0.212 36 G HA3 0.310 4.270 3.960 0.000 0.000 0.212 36 G C 0.962 175.510 174.900 -0.587 0.000 1.142 36 G CA 0.339 45.187 45.100 -0.421 0.000 0.789 36 G HN 1.654 nan 8.290 nan 0.000 0.535 37 G N -1.696 106.374 108.800 -1.217 0.000 2.218 37 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 37 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 37 G C 0.366 175.046 174.900 -0.367 0.000 0.994 37 G CA 0.348 45.055 45.100 -0.655 0.000 0.637 37 G HN 1.595 nan 8.290 nan 0.000 0.505 38 c N -1.723 116.654 118.600 -0.371 0.000 3.288 38 c HA 0.980 5.550 4.570 0.000 0.000 0.318 38 c C 1.589 175.743 174.090 0.107 0.000 1.356 38 c CA 0.417 56.741 56.329 -0.008 0.000 1.359 38 c CB 1.479 43.973 42.510 -0.026 0.000 1.688 38 c HN 2.486 nan 8.230 nan 0.000 0.467 39 G N 1.171 110.060 108.800 0.148 0.000 2.581 39 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 39 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 39 G C 1.151 176.190 174.900 0.232 0.000 1.277 39 G CA 1.703 46.886 45.100 0.140 0.000 0.959 39 G HN 3.453 nan 8.290 nan 0.000 0.554 40 G N -0.987 107.917 108.800 0.173 0.000 2.488 40 G HA2 0.345 4.305 3.960 0.000 0.000 0.237 40 G HA3 0.345 4.305 3.960 0.000 0.000 0.237 40 G C -0.157 174.782 174.900 0.066 0.000 1.209 40 G CA 1.023 46.225 45.100 0.170 0.000 0.929 40 G HN 2.870 nan 8.290 nan 0.000 0.578 41 N N -1.946 116.762 118.700 0.012 0.000 2.902 41 N HA 0.638 5.378 4.740 0.000 0.000 0.268 41 N C 0.653 176.104 175.510 -0.098 0.000 1.450 41 N CA -0.490 52.540 53.050 -0.033 0.000 0.819 41 N CB 0.673 39.140 38.487 -0.033 0.000 1.540 41 N HN 0.606 nan 8.380 nan 0.000 0.545 42 R N -1.251 119.190 120.500 -0.099 0.000 2.276 42 R HA 0.075 4.415 4.340 0.000 0.000 0.203 42 R C -0.028 176.090 176.300 -0.303 0.000 1.017 42 R CA 0.305 56.303 56.100 -0.170 0.000 1.010 42 R CB -0.544 29.703 30.300 -0.088 0.000 0.900 42 R HN 0.473 nan 8.270 nan 0.000 0.469 43 N N 2.162 120.756 118.700 -0.177 0.000 3.178 43 N HA -0.043 4.698 4.740 0.000 0.000 0.300 43 N C -1.249 174.158 175.510 -0.173 0.000 1.242 43 N CA 0.165 53.152 53.050 -0.105 0.000 1.192 43 N CB -0.265 38.275 38.487 0.088 0.000 1.463 43 N HN 0.049 nan 8.380 nan 0.000 0.539 44 N N 2.462 120.792 118.700 -0.617 0.000 2.747 44 N HA 0.168 4.908 4.740 0.000 0.000 0.262 44 N C -1.873 173.332 175.510 -0.507 0.000 1.261 44 N CA -0.254 52.621 53.050 -0.292 0.000 0.809 44 N CB -0.126 38.182 38.487 -0.299 0.000 1.450 44 N HN -0.007 nan 8.380 nan 0.000 0.560 45 F N 0.410 120.513 119.950 0.255 0.000 2.579 45 F HA 0.340 4.867 4.527 0.000 0.000 0.324 45 F C 1.724 177.722 175.800 0.330 0.000 1.058 45 F CA -0.825 57.333 58.000 0.265 0.000 0.944 45 F CB 1.337 40.458 39.000 0.200 0.000 1.245 45 F HN 0.232 nan 8.300 nan 0.000 0.477 46 D N -1.116 119.590 120.400 0.509 0.000 2.183 46 D HA -0.034 4.606 4.640 0.000 0.000 0.203 46 D C 0.522 177.083 176.300 0.436 0.000 0.969 46 D CA 1.119 55.345 54.000 0.376 0.000 0.842 46 D CB -0.613 40.334 40.800 0.244 0.000 0.957 46 D HN 0.518 nan 8.370 nan 0.000 0.484 47 T N -3.876 110.861 114.554 0.305 0.000 2.901 47 T HA 0.352 4.702 4.350 0.000 0.000 0.293 47 T C 0.712 174.962 174.700 -0.750 0.000 1.084 47 T CA -0.829 61.208 62.100 -0.105 0.000 1.008 47 T CB 2.668 71.494 68.868 -0.069 0.000 1.170 47 T HN -0.066 nan 8.240 nan 0.000 0.509 48 E N 0.035 119.326 120.200 -1.515 0.000 2.072 48 E HA -0.096 4.254 4.350 0.000 0.000 0.191 48 E C 0.715 176.940 176.600 -0.626 0.000 0.985 48 E CA 0.801 56.277 56.400 -1.539 0.000 0.801 48 E CB 0.165 28.859 29.700 -1.676 0.000 0.750 48 E HN 0.557 nan 8.360 nan 0.000 0.452 49 E N -0.900 119.051 120.200 -0.416 0.000 2.585 49 E HA -0.087 4.263 4.350 0.000 0.000 0.256 49 E C 0.360 176.891 176.600 -0.114 0.000 1.383 49 E CA 0.135 56.404 56.400 -0.217 0.000 1.029 49 E CB 0.095 29.715 29.700 -0.133 0.000 1.044 49 E HN 0.185 nan 8.360 nan 0.000 0.595 50 Y N -0.746 119.427 120.300 -0.211 0.000 2.716 50 Y HA -0.487 4.063 4.550 0.000 0.000 0.487 50 Y C 2.117 177.761 175.900 -0.427 0.000 1.036 50 Y CA 2.108 60.079 58.100 -0.215 0.000 3.083 50 Y CB -1.944 36.460 38.460 -0.094 0.000 0.923 50 Y HN 0.619 nan 8.280 nan 0.000 0.569 51 c N 1.176 119.418 118.600 -0.595 0.000 2.398 51 c HA -0.245 4.325 4.570 0.000 0.000 0.276 51 c C 2.706 176.418 174.090 -0.631 0.000 1.222 51 c CA 2.217 57.978 56.329 -0.946 0.000 1.746 51 c CB -1.436 40.894 42.510 -0.300 0.000 2.039 51 c HN 0.678 nan 8.230 nan 0.000 0.470 52 M N 0.725 120.110 119.600 -0.359 0.000 2.296 52 M HA -0.027 4.453 4.480 0.000 0.000 0.265 52 M C 2.438 178.574 176.300 -0.273 0.000 1.064 52 M CA 1.713 56.867 55.300 -0.244 0.000 1.109 52 M CB -1.445 31.060 32.600 -0.159 0.000 1.396 52 M HN 0.608 nan 8.290 nan 0.000 0.430 53 A N -0.410 122.241 122.820 -0.282 0.000 1.930 53 A HA -0.056 4.264 4.320 0.000 0.000 0.217 53 A C 2.304 179.715 177.584 -0.288 0.000 1.175 53 A CA 1.516 53.427 52.037 -0.210 0.000 0.627 53 A CB -0.625 18.328 19.000 -0.080 0.000 0.815 53 A HN 0.311 nan 8.150 nan 0.000 0.443 54 V N -2.091 117.521 119.914 -0.503 0.000 2.599 54 V HA -0.139 3.981 4.120 0.000 0.000 0.245 54 V C 2.004 177.845 176.094 -0.421 0.000 1.046 54 V CA 1.702 63.712 62.300 -0.482 0.000 1.065 54 V CB -0.247 31.134 31.823 -0.737 0.000 0.703 54 V HN 0.661 nan 8.190 nan 0.000 0.464 55 c N 0.118 118.397 118.600 -0.536 0.000 3.403 55 c HA 0.373 4.943 4.570 0.000 0.000 0.317 55 c C 2.385 175.952 174.090 -0.872 0.000 1.346 55 c CA 0.017 55.945 56.329 -0.669 0.000 1.743 55 c CB -0.482 41.614 42.510 -0.691 0.000 2.308 55 c HN 0.574 nan 8.230 nan 0.000 0.675 56 G N 0.509 108.996 108.800 -0.520 0.000 3.026 56 G HA2 0.004 3.964 3.960 0.000 0.000 0.208 56 G HA3 0.004 3.964 3.960 0.000 0.000 0.208 56 G C 1.342 176.102 174.900 -0.233 0.000 1.169 56 G CA 0.461 45.367 45.100 -0.323 0.000 0.788 56 G HN 0.461 nan 8.290 nan 0.000 0.533 57 S N 0.627 116.167 115.700 -0.267 0.000 2.481 57 S HA -0.103 4.368 4.470 0.000 0.000 0.253 57 S C 1.846 176.376 174.600 -0.116 0.000 0.998 57 S CA 0.542 58.639 58.200 -0.171 0.000 0.972 57 S CB -0.239 62.861 63.200 -0.168 0.000 0.751 57 S HN 0.695 nan 8.310 nan 0.000 0.515 58 A N 2.116 124.872 122.820 -0.107 0.000 2.509 58 A HA 0.305 4.625 4.320 0.000 0.000 0.282 58 A C 0.844 178.403 177.584 -0.040 0.000 1.159 58 A CA 0.095 52.102 52.037 -0.049 0.000 0.863 58 A CB -1.513 17.483 19.000 -0.007 0.000 1.029 58 A HN 0.742 nan 8.150 nan 0.000 0.542 59 I N 0.000 120.547 120.570 -0.038 0.000 2.984 59 I HA 0.000 4.170 4.170 0.000 0.000 0.288 59 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 59 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 59 I HN 0.000 nan 8.210 nan 0.000 0.494