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 2a08_1_A DATA FIRST_RESID 4 DATA SEQUENCE AMATAVALYN FAGEQPGDLA FKKGDVITIL KKSDSQNDWW TGRTNGKEGI DATA SEQUENCE FPANYVRVS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.575 177.584 -0.014 0.000 1.274 4 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 4 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 5 M N 1.115 120.708 119.600 -0.012 0.000 2.248 5 M HA 0.394 4.874 4.480 -0.000 0.000 0.337 5 M C 0.901 177.191 176.300 -0.017 0.000 1.121 5 M CA 0.314 55.605 55.300 -0.015 0.000 1.155 5 M CB 0.753 33.349 32.600 -0.006 0.000 1.514 5 M HN 1.037 nan 8.290 nan 0.000 0.452 6 A N 2.496 125.300 122.820 -0.027 0.000 2.483 6 A HA 0.427 4.747 4.320 -0.000 0.000 0.238 6 A C 0.228 177.807 177.584 -0.007 0.000 1.070 6 A CA -0.101 51.921 52.037 -0.025 0.000 0.770 6 A CB -0.042 18.926 19.000 -0.053 0.000 1.008 6 A HN 0.846 nan 8.150 nan 0.000 0.497 7 T N -1.654 112.898 114.554 -0.003 0.000 2.906 7 T HA 0.831 5.181 4.350 -0.000 0.000 0.295 7 T C -0.543 174.160 174.700 0.005 0.000 1.075 7 T CA -0.099 62.000 62.100 -0.002 0.000 1.005 7 T CB 1.859 70.719 68.868 -0.014 0.000 1.136 7 T HN 2.019 nan 8.240 nan 0.000 0.498 8 A N 1.034 123.846 122.820 -0.013 0.000 2.549 8 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 8 A C -0.995 176.530 177.584 -0.098 0.000 1.061 8 A CA -0.845 51.182 52.037 -0.016 0.000 0.690 8 A CB 1.748 20.786 19.000 0.064 0.000 1.287 8 A HN 0.923 nan 8.150 nan 0.000 0.402 9 V N 1.515 121.372 119.914 -0.094 0.000 2.439 9 V HA 0.588 4.708 4.120 -0.000 0.000 0.282 9 V C 0.901 176.884 176.094 -0.186 0.000 1.039 9 V CA -0.201 62.019 62.300 -0.134 0.000 0.913 9 V CB 1.231 32.998 31.823 -0.094 0.000 0.983 9 V HN 1.307 nan 8.190 nan 0.000 0.460 10 A N 4.993 127.656 122.820 -0.261 0.000 2.492 10 A HA 0.455 4.775 4.320 -0.000 0.000 0.254 10 A C 0.855 178.339 177.584 -0.167 0.000 1.091 10 A CA -0.115 51.764 52.037 -0.264 0.000 0.768 10 A CB 0.019 18.836 19.000 -0.304 0.000 1.028 10 A HN 0.924 nan 8.150 nan 0.000 0.498 11 L N 1.491 122.579 121.223 -0.225 0.000 2.375 11 L HA 0.141 4.481 4.340 -0.000 0.000 0.215 11 L C -0.373 175.995 176.870 -0.836 0.000 1.108 11 L CA 0.593 55.098 54.840 -0.558 0.000 0.830 11 L CB -0.306 41.293 42.059 -0.768 0.000 0.959 11 L HN 0.758 nan 8.230 nan 0.000 0.457 12 Y N -1.835 118.519 120.300 0.090 0.000 2.615 12 Y HA 0.338 4.888 4.550 -0.000 0.000 0.341 12 Y C -0.031 176.055 175.900 0.309 0.000 1.089 12 Y CA -1.782 56.373 58.100 0.092 0.000 1.049 12 Y CB 0.568 38.937 38.460 -0.152 0.000 1.296 12 Y HN -0.170 nan 8.280 nan 0.000 0.470 13 N N 1.097 120.032 118.700 0.393 0.000 2.482 13 N HA 0.203 4.943 4.740 -0.000 0.000 0.260 13 N C -1.438 174.310 175.510 0.397 0.000 1.236 13 N CA 0.283 53.532 53.050 0.331 0.000 0.938 13 N CB 0.663 39.263 38.487 0.188 0.000 1.128 13 N HN 0.528 nan 8.380 nan 0.000 0.448 14 F N -0.002 119.852 119.950 -0.160 0.000 2.585 14 F HA 0.485 5.011 4.527 -0.001 0.000 0.319 14 F C 0.367 175.986 175.800 -0.302 0.000 1.165 14 F CA -1.181 56.626 58.000 -0.321 0.000 0.949 14 F CB 1.010 39.490 39.000 -0.867 0.000 1.218 14 F HN 0.530 nan 8.300 nan 0.000 0.453 15 A N 3.813 126.243 122.820 -0.650 0.000 2.119 15 A HA 0.324 4.644 4.320 -0.000 0.000 0.217 15 A C 1.662 178.800 177.584 -0.743 0.000 1.153 15 A CA 0.741 52.455 52.037 -0.538 0.000 0.692 15 A CB -1.365 17.457 19.000 -0.297 0.000 0.799 15 A HN 2.012 nan 8.150 nan 0.000 0.458 16 G N 0.679 108.569 108.800 -1.518 0.000 2.366 16 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.299 16 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.299 16 G C 0.517 175.185 174.900 -0.386 0.000 1.020 16 G CA 0.680 45.234 45.100 -0.909 0.000 1.026 16 G HN 0.829 nan 8.290 nan 0.000 0.512 17 E N -0.685 119.314 120.200 -0.336 0.000 2.435 17 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 17 E C 0.825 177.371 176.600 -0.089 0.000 1.029 17 E CA 0.654 56.954 56.400 -0.167 0.000 0.865 17 E CB 0.144 29.764 29.700 -0.133 0.000 0.833 17 E HN 0.785 nan 8.360 nan 0.000 0.510 18 Q N 1.226 120.987 119.800 -0.064 0.000 2.204 18 Q HA 0.436 4.776 4.340 -0.000 0.000 0.254 18 Q C -2.427 173.551 176.000 -0.038 0.000 0.981 18 Q CA -2.481 53.294 55.803 -0.047 0.000 0.897 18 Q CB 0.978 29.682 28.738 -0.057 0.000 1.273 18 Q HN -0.028 nan 8.270 nan 0.000 0.464 19 P HA -0.072 nan 4.420 nan 0.000 0.265 19 P C 0.426 177.718 177.300 -0.014 0.000 1.187 19 P CA 1.177 64.262 63.100 -0.025 0.000 0.766 19 P CB 0.239 31.921 31.700 -0.031 0.000 0.820 20 G N 1.197 110.004 108.800 0.013 0.000 2.184 20 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 20 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 20 G C -0.041 174.916 174.900 0.095 0.000 0.975 20 G CA -0.087 45.037 45.100 0.040 0.000 0.642 20 G HN 0.514 nan 8.290 nan 0.000 0.536 21 D N -0.350 120.112 120.400 0.104 0.000 2.283 21 D HA 0.539 5.179 4.640 -0.000 0.000 0.248 21 D C 0.319 176.750 176.300 0.218 0.000 1.072 21 D CA -0.392 53.740 54.000 0.220 0.000 0.929 21 D CB 1.618 42.525 40.800 0.178 0.000 1.182 21 D HN 0.224 nan 8.370 nan 0.000 0.433 22 L N 1.499 122.948 121.223 0.376 0.000 2.272 22 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 22 L C -0.504 176.492 176.870 0.209 0.000 1.032 22 L CA -0.494 54.542 54.840 0.327 0.000 0.810 22 L CB 0.798 43.143 42.059 0.476 0.000 1.205 22 L HN 0.379 nan 8.230 nan 0.000 0.422 23 A N 5.127 127.963 122.820 0.027 0.000 2.327 23 A HA 0.752 5.072 4.320 -0.000 0.000 0.283 23 A C -0.839 176.755 177.584 0.016 0.000 1.127 23 A CA -0.231 51.709 52.037 -0.161 0.000 0.810 23 A CB 0.086 18.998 19.000 -0.147 0.000 1.066 23 A HN 0.773 nan 8.150 nan 0.000 0.492 24 F N -0.484 119.512 119.950 0.076 0.000 2.741 24 F HA 0.726 5.252 4.527 -0.001 0.000 0.313 24 F C -0.907 174.941 175.800 0.080 0.000 1.153 24 F CA -1.408 56.626 58.000 0.058 0.000 0.931 24 F CB 1.104 40.116 39.000 0.020 0.000 1.335 24 F HN 0.314 nan 8.300 nan 0.000 0.460 25 K N 0.964 121.589 120.400 0.375 0.000 2.203 25 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 25 K C -0.938 175.815 176.600 0.255 0.000 0.944 25 K CA -1.027 55.413 56.287 0.255 0.000 0.829 25 K CB 2.283 34.864 32.500 0.134 0.000 1.125 25 K HN 0.830 nan 8.250 nan 0.000 0.430 26 K N 0.380 120.899 120.400 0.198 0.000 2.511 26 K HA -0.115 4.205 4.320 -0.000 0.000 0.277 26 K C 0.723 177.341 176.600 0.029 0.000 1.025 26 K CA 1.729 58.070 56.287 0.090 0.000 1.112 26 K CB -0.263 32.266 32.500 0.048 0.000 0.859 26 K HN 0.823 nan 8.250 nan 0.000 0.485 27 G N 3.148 111.933 108.800 -0.026 0.000 2.213 27 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.236 27 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.236 27 G C -0.347 174.525 174.900 -0.048 0.000 0.991 27 G CA 0.127 45.201 45.100 -0.043 0.000 0.629 27 G HN 0.732 nan 8.290 nan 0.000 0.517 28 D N 0.382 120.757 120.400 -0.041 0.000 2.423 28 D HA 0.408 5.048 4.640 -0.000 0.000 0.238 28 D C 0.614 176.833 176.300 -0.134 0.000 1.142 28 D CA 0.171 54.134 54.000 -0.061 0.000 0.884 28 D CB 1.595 42.380 40.800 -0.025 0.000 1.199 28 D HN 0.186 nan 8.370 nan 0.000 0.438 29 V N 3.823 123.676 119.914 -0.102 0.000 2.348 29 V HA 0.168 4.288 4.120 -0.000 0.000 0.270 29 V C 0.151 176.170 176.094 -0.125 0.000 1.037 29 V CA -0.737 61.497 62.300 -0.109 0.000 0.872 29 V CB 0.849 32.634 31.823 -0.063 0.000 1.002 29 V HN 0.299 nan 8.190 nan 0.000 0.464 30 I N 3.909 124.367 120.570 -0.187 0.000 2.331 30 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 30 I C 0.759 176.834 176.117 -0.069 0.000 0.998 30 I CA -0.102 61.084 61.300 -0.190 0.000 1.267 30 I CB 1.266 39.007 38.000 -0.431 0.000 1.386 30 I HN 0.461 nan 8.210 nan 0.000 0.476 31 T N 6.804 121.349 114.554 -0.015 0.000 2.794 31 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 31 T C 0.525 175.268 174.700 0.071 0.000 0.949 31 T CA -0.283 61.829 62.100 0.021 0.000 1.101 31 T CB 0.474 69.357 68.868 0.024 0.000 0.905 31 T HN 0.154 nan 8.240 nan 0.000 0.516 32 I N 5.470 126.083 120.570 0.071 0.000 2.322 32 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 32 I C 1.336 177.484 176.117 0.050 0.000 1.060 32 I CA -0.064 61.296 61.300 0.101 0.000 1.309 32 I CB 0.529 38.549 38.000 0.033 0.000 1.415 32 I HN 0.677 nan 8.210 nan 0.000 0.492 33 L N 4.903 126.175 121.223 0.081 0.000 2.095 33 L HA 0.063 4.403 4.340 -0.000 0.000 0.204 33 L C 0.937 177.808 176.870 0.001 0.000 1.080 33 L CA 0.930 55.798 54.840 0.046 0.000 0.759 33 L CB -0.126 41.978 42.059 0.075 0.000 0.914 33 L HN 0.559 nan 8.230 nan 0.000 0.439 34 K N 0.375 120.765 120.400 -0.017 0.000 2.557 34 K HA 0.327 4.647 4.320 -0.000 0.000 0.257 34 K C -1.546 174.925 176.600 -0.215 0.000 0.933 34 K CA -0.681 55.550 56.287 -0.093 0.000 0.820 34 K CB 1.904 34.377 32.500 -0.045 0.000 1.330 34 K HN -0.046 nan 8.250 nan 0.000 0.432 35 K N 0.374 120.525 120.400 -0.416 0.000 2.480 35 K HA 0.570 4.890 4.320 -0.000 0.000 0.258 35 K C -0.692 175.553 176.600 -0.592 0.000 0.990 35 K CA -0.900 54.826 56.287 -0.935 0.000 0.857 35 K CB 1.752 33.227 32.500 -1.709 0.000 1.384 35 K HN 0.548 nan 8.250 nan 0.000 0.446 36 S N -0.541 114.858 115.700 -0.501 0.000 2.690 36 S HA 0.257 4.727 4.470 -0.000 0.000 0.285 36 S C -0.055 174.531 174.600 -0.024 0.000 1.135 36 S CA -0.570 57.592 58.200 -0.063 0.000 1.020 36 S CB 0.702 64.013 63.200 0.186 0.000 1.159 36 S HN 0.651 nan 8.310 nan 0.000 0.534 37 D N 0.532 120.988 120.400 0.093 0.000 2.340 37 D HA 0.213 4.853 4.640 -0.000 0.000 0.217 37 D C 0.099 176.527 176.300 0.213 0.000 1.081 37 D CA 0.304 54.375 54.000 0.118 0.000 0.842 37 D CB 0.496 41.330 40.800 0.057 0.000 0.934 37 D HN 0.374 nan 8.370 nan 0.000 0.511 38 S N 0.311 116.190 115.700 0.297 0.000 2.513 38 S HA 0.140 4.609 4.470 -0.000 0.000 0.299 38 S C 0.821 175.485 174.600 0.108 0.000 1.087 38 S CA -0.543 57.766 58.200 0.182 0.000 1.012 38 S CB 2.007 65.274 63.200 0.111 0.000 1.044 38 S HN -0.224 nan 8.310 nan 0.000 0.485 39 Q N 2.350 122.136 119.800 -0.024 0.000 2.472 39 Q HA 0.100 4.439 4.340 -0.000 0.000 0.208 39 Q C 0.318 176.158 176.000 -0.267 0.000 0.958 39 Q CA 0.600 56.280 55.803 -0.206 0.000 0.932 39 Q CB -0.145 28.524 28.738 -0.114 0.000 1.007 39 Q HN 0.623 nan 8.270 nan 0.000 0.508 40 N N 0.617 119.217 118.700 -0.167 0.000 2.280 40 N HA 0.034 4.774 4.740 -0.000 0.000 0.192 40 N C -0.232 175.174 175.510 -0.173 0.000 1.109 40 N CA 0.171 53.129 53.050 -0.153 0.000 0.855 40 N CB 0.652 39.104 38.487 -0.058 0.000 0.974 40 N HN 0.145 nan 8.380 nan 0.000 0.482 41 D N -0.674 119.592 120.400 -0.223 0.000 2.440 41 D HA 0.258 4.898 4.640 -0.000 0.000 0.258 41 D C -0.313 175.749 176.300 -0.397 0.000 1.092 41 D CA -0.273 53.658 54.000 -0.114 0.000 1.016 41 D CB 0.945 41.815 40.800 0.117 0.000 1.141 41 D HN -0.061 nan 8.370 nan 0.000 0.552 42 W N 0.686 121.902 121.300 -0.140 0.000 2.349 42 W HA 0.282 4.944 4.660 0.003 0.000 0.309 42 W C -0.311 176.168 176.519 -0.067 0.000 1.083 42 W CA -0.697 56.521 57.345 -0.212 0.000 1.224 42 W CB 0.613 29.994 29.460 -0.133 0.000 1.256 42 W HN 0.171 nan 8.180 nan 0.000 0.461 43 W N 1.370 122.376 121.300 -0.491 0.000 2.485 43 W HA 0.569 5.229 4.660 -0.001 0.000 0.364 43 W C -0.136 176.110 176.519 -0.456 0.000 1.171 43 W CA -1.508 55.530 57.345 -0.512 0.000 1.304 43 W CB 0.649 29.704 29.460 -0.675 0.000 1.335 43 W HN -0.101 nan 8.180 nan 0.000 0.643 44 T N 1.154 115.760 114.554 0.086 0.000 2.792 44 T HA 0.701 5.051 4.350 -0.000 0.000 0.280 44 T C 0.006 174.927 174.700 0.368 0.000 0.990 44 T CA -0.426 61.802 62.100 0.213 0.000 0.960 44 T CB 1.453 70.403 68.868 0.136 0.000 0.939 44 T HN 0.554 nan 8.240 nan 0.000 0.439 45 G N 1.650 110.759 108.800 0.515 0.000 2.766 45 G HA2 0.774 4.734 3.960 -0.000 0.000 0.288 45 G HA3 0.774 4.734 3.960 -0.000 0.000 0.288 45 G C -1.654 173.399 174.900 0.256 0.000 1.408 45 G CA -0.925 44.423 45.100 0.413 0.000 0.852 45 G HN 0.680 nan 8.290 nan 0.000 0.487 46 R N -0.846 119.747 120.500 0.155 0.000 2.621 46 R HA 0.669 5.009 4.340 -0.000 0.000 0.284 46 R C -1.727 174.611 176.300 0.064 0.000 0.998 46 R CA -0.414 55.751 56.100 0.108 0.000 0.895 46 R CB 2.310 32.659 30.300 0.081 0.000 1.195 46 R HN 0.705 nan 8.270 nan 0.000 0.450 47 T N 2.519 117.114 114.554 0.068 0.000 3.041 47 T HA 0.204 4.554 4.350 -0.000 0.000 0.321 47 T C -0.932 173.799 174.700 0.051 0.000 1.184 47 T CA -0.350 61.775 62.100 0.041 0.000 1.050 47 T CB 1.064 69.943 68.868 0.019 0.000 1.159 47 T HN 0.820 nan 8.240 nan 0.000 0.469 48 N N 2.609 121.330 118.700 0.035 0.000 2.707 48 N HA -0.204 4.536 4.740 -0.000 0.000 0.253 48 N C 0.949 176.481 175.510 0.037 0.000 0.998 48 N CA 2.638 55.708 53.050 0.033 0.000 0.751 48 N CB -1.233 37.275 38.487 0.035 0.000 0.920 48 N HN 1.641 nan 8.380 nan 0.000 0.539 49 G N -1.518 107.304 108.800 0.038 0.000 2.159 49 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 49 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 49 G C 0.039 174.966 174.900 0.045 0.000 0.977 49 G CA 0.784 45.907 45.100 0.037 0.000 0.652 49 G HN 0.678 nan 8.290 nan 0.000 0.531 50 K N -0.140 120.296 120.400 0.059 0.000 2.400 50 K HA 0.722 5.042 4.320 -0.000 0.000 0.246 50 K C -0.376 176.282 176.600 0.098 0.000 0.995 50 K CA -0.802 55.527 56.287 0.071 0.000 0.840 50 K CB 1.848 34.390 32.500 0.071 0.000 1.293 50 K HN 0.301 nan 8.250 nan 0.000 0.445 51 E N -0.535 119.730 120.200 0.110 0.000 2.408 51 E HA 0.711 5.060 4.350 -0.000 0.000 0.275 51 E C -0.622 176.080 176.600 0.170 0.000 0.935 51 E CA -1.116 55.370 56.400 0.143 0.000 0.775 51 E CB 2.351 32.120 29.700 0.115 0.000 1.277 51 E HN 0.723 nan 8.360 nan 0.000 0.455 52 G N 0.327 109.267 108.800 0.233 0.000 2.351 52 G HA2 0.281 4.241 3.960 -0.000 0.000 0.279 52 G HA3 0.281 4.241 3.960 -0.000 0.000 0.279 52 G C -1.529 173.592 174.900 0.368 0.000 1.297 52 G CA -0.593 44.654 45.100 0.247 0.000 0.886 52 G HN 0.630 nan 8.290 nan 0.000 0.493 53 I N -1.257 119.533 120.570 0.366 0.000 2.676 53 I HA 0.968 5.138 4.170 -0.000 0.000 0.309 53 I C -0.331 176.175 176.117 0.649 0.000 0.990 53 I CA -1.146 60.401 61.300 0.411 0.000 1.168 53 I CB 1.724 39.900 38.000 0.294 0.000 1.343 53 I HN 0.874 nan 8.210 nan 0.000 0.482 54 F N 1.594 121.790 119.950 0.411 0.000 2.713 54 F HA 0.785 5.312 4.527 -0.001 0.000 0.311 54 F C -3.177 172.234 175.800 -0.649 0.000 1.141 54 F CA -2.749 55.215 58.000 -0.060 0.000 0.939 54 F CB 0.609 39.693 39.000 0.139 0.000 1.325 54 F HN 0.175 nan 8.300 nan 0.000 0.453 55 P HA 0.269 nan 4.420 nan 0.000 0.276 55 P C 0.229 177.077 177.300 -0.755 0.000 1.235 55 P CA 0.080 62.309 63.100 -1.452 0.000 0.772 55 P CB 1.372 32.180 31.700 -1.487 0.000 0.871 56 A N 4.711 126.904 122.820 -1.045 0.000 1.940 56 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 56 A C 1.728 178.931 177.584 -0.635 0.000 1.176 56 A CA 1.870 53.101 52.037 -1.343 0.000 0.631 56 A CB -1.280 16.387 19.000 -2.221 0.000 0.814 56 A HN 0.683 nan 8.150 nan 0.000 0.446 57 N N -1.452 117.033 118.700 -0.359 0.000 2.571 57 N HA -0.128 4.612 4.740 -0.000 0.000 0.189 57 N C 0.742 176.341 175.510 0.148 0.000 1.154 57 N CA 0.853 53.842 53.050 -0.102 0.000 0.907 57 N CB -0.568 37.861 38.487 -0.098 0.000 0.977 57 N HN 0.510 nan 8.380 nan 0.000 0.449 58 Y N 0.802 121.102 120.300 -0.000 0.000 2.546 58 Y HA 0.167 4.717 4.550 0.001 0.000 0.287 58 Y C 1.291 177.264 175.900 0.120 0.000 1.158 58 Y CA -0.365 57.879 58.100 0.240 0.000 1.307 58 Y CB 0.102 38.752 38.460 0.317 0.000 1.036 58 Y HN 0.056 nan 8.280 nan 0.000 0.532 59 V N -1.950 118.062 119.914 0.163 0.000 3.074 59 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 59 V C -0.675 175.446 176.094 0.046 0.000 1.117 59 V CA -1.473 60.845 62.300 0.029 0.000 1.014 59 V CB 2.572 34.398 31.823 0.004 0.000 1.057 59 V HN -0.005 nan 8.190 nan 0.000 0.438 60 R N 1.958 122.467 120.500 0.016 0.000 2.388 60 R HA 0.651 4.991 4.340 -0.000 0.000 0.314 60 R C -1.332 175.004 176.300 0.060 0.000 0.959 60 R CA -0.526 55.597 56.100 0.039 0.000 0.851 60 R CB 1.813 32.105 30.300 -0.012 0.000 1.168 60 R HN 0.812 nan 8.270 nan 0.000 0.472 61 V N 3.669 123.656 119.914 0.122 0.000 2.694 61 V HA -0.004 4.116 4.120 -0.000 0.000 0.306 61 V C 0.601 176.720 176.094 0.041 0.000 1.054 61 V CA 0.521 62.879 62.300 0.095 0.000 1.161 61 V CB 1.277 33.168 31.823 0.113 0.000 0.916 61 V HN 0.821 nan 8.190 nan 0.000 0.490 62 S N 0.000 115.711 115.700 0.019 0.000 0.000 62 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 62 S CA 0.000 58.202 58.200 0.004 0.000 0.000 62 S CB 0.000 63.196 63.200 -0.007 0.000 0.000 62 S HN 0.000 nan 8.310 nan 0.000 0.000