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 1vjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVRVDADAC IGCGVCENLc PDVFQLGDDG KAKVLQPETD LPcAKDAADS DATA SEQUENCE CPTGAISVE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.821 122.223 120.400 0.004 0.000 2.227 2 K HA 0.696 5.016 4.320 0.000 0.000 0.280 2 K C -1.183 175.426 176.600 0.014 0.000 1.041 2 K CA -0.500 55.788 56.287 0.002 0.000 0.905 2 K CB 1.597 34.100 32.500 0.006 0.000 1.068 2 K HN 0.404 nan 8.250 nan 0.000 0.470 3 V N 4.832 124.749 119.914 0.006 0.000 2.448 3 V HA 0.492 4.612 4.120 0.000 0.000 0.295 3 V C -0.211 175.909 176.094 0.044 0.000 1.025 3 V CA -0.904 61.417 62.300 0.035 0.000 0.859 3 V CB 1.439 33.254 31.823 -0.015 0.000 0.988 3 V HN 0.698 nan 8.190 nan 0.000 0.431 4 R N 2.892 123.440 120.500 0.080 0.000 2.808 4 R HA 0.824 5.164 4.340 0.000 0.000 0.272 4 R C -1.579 174.784 176.300 0.105 0.000 0.995 4 R CA -0.788 55.355 56.100 0.072 0.000 0.917 4 R CB 2.413 32.740 30.300 0.045 0.000 1.217 4 R HN 0.429 nan 8.270 nan 0.000 0.471 5 V N 0.956 120.924 119.914 0.089 0.000 2.638 5 V HA 0.209 4.329 4.120 0.000 0.000 0.306 5 V C -0.750 175.372 176.094 0.047 0.000 1.052 5 V CA -0.880 61.469 62.300 0.081 0.000 0.885 5 V CB 2.390 34.279 31.823 0.110 0.000 0.999 5 V HN 0.589 nan 8.190 nan 0.000 0.424 6 D N 3.282 123.700 120.400 0.031 0.000 2.380 6 D HA 0.433 5.073 4.640 0.000 0.000 0.230 6 D C 1.001 177.310 176.300 0.016 0.000 1.154 6 D CA 0.197 54.209 54.000 0.020 0.000 0.859 6 D CB 1.956 42.764 40.800 0.013 0.000 1.045 6 D HN 0.629 nan 8.370 nan 0.000 0.495 7 A N 4.303 127.134 122.820 0.017 0.000 1.948 7 A HA -0.218 4.102 4.320 0.000 0.000 0.220 7 A C 1.705 179.293 177.584 0.008 0.000 1.177 7 A CA 1.366 53.411 52.037 0.014 0.000 0.636 7 A CB -0.111 18.898 19.000 0.015 0.000 0.815 7 A HN 0.580 nan 8.150 nan 0.000 0.449 8 D N -0.307 120.097 120.400 0.006 0.000 2.178 8 D HA -0.007 4.633 4.640 0.000 0.000 0.202 8 D C 2.040 178.340 176.300 0.000 0.000 0.974 8 D CA 1.379 55.381 54.000 0.003 0.000 0.841 8 D CB -0.175 40.627 40.800 0.003 0.000 0.953 8 D HN 0.488 nan 8.370 nan 0.000 0.478 9 A N 0.011 122.831 122.820 -0.001 0.000 2.081 9 A HA 0.002 4.322 4.320 0.000 0.000 0.214 9 A C 1.329 178.907 177.584 -0.010 0.000 1.158 9 A CA -0.108 51.926 52.037 -0.006 0.000 0.724 9 A CB -0.175 18.822 19.000 -0.006 0.000 0.826 9 A HN 0.333 nan 8.150 nan 0.000 0.463 10 C N 1.639 120.934 119.300 -0.008 0.000 2.648 10 C HA 0.405 4.865 4.460 0.000 0.000 0.415 10 C C 1.647 176.630 174.990 -0.011 0.000 1.366 10 C CA -0.019 58.991 59.018 -0.013 0.000 1.756 10 C CB -1.349 26.388 27.740 -0.005 0.000 2.549 10 C HN 0.594 nan 8.230 nan 0.000 0.597 11 I N 3.697 124.257 120.570 -0.017 0.000 3.956 11 I HA 0.352 4.522 4.170 0.000 0.000 0.333 11 I C 1.403 177.512 176.117 -0.012 0.000 1.302 11 I CA 0.530 61.822 61.300 -0.013 0.000 1.122 11 I CB -0.621 37.370 38.000 -0.015 0.000 1.013 11 I HN 0.852 nan 8.210 nan 0.000 0.405 12 G N 2.298 111.090 108.800 -0.014 0.000 2.198 12 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 12 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 12 G C 0.934 175.827 174.900 -0.013 0.000 1.025 12 G CA 0.455 45.550 45.100 -0.009 0.000 0.769 12 G HN 0.802 nan 8.290 nan 0.000 0.507 13 C N -2.134 117.152 119.300 -0.022 0.000 2.440 13 C HA 0.462 4.922 4.460 0.000 0.000 0.278 13 C C 2.640 177.616 174.990 -0.022 0.000 1.295 13 C CA 1.356 60.360 59.018 -0.023 0.000 1.738 13 C CB -0.825 26.896 27.740 -0.030 0.000 1.987 13 C HN 2.438 nan 8.230 nan 0.000 0.492 14 G N -0.009 108.773 108.800 -0.029 0.000 2.175 14 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 14 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 14 G C 0.653 175.532 174.900 -0.035 0.000 0.982 14 G CA 0.444 45.531 45.100 -0.022 0.000 0.641 14 G HN 0.687 nan 8.290 nan 0.000 0.527 15 V N 1.270 121.150 119.914 -0.056 0.000 2.392 15 V HA -0.319 3.801 4.120 0.000 0.000 0.249 15 V C 3.268 179.308 176.094 -0.090 0.000 1.059 15 V CA 2.852 65.114 62.300 -0.063 0.000 1.051 15 V CB -1.151 30.631 31.823 -0.070 0.000 0.658 15 V HN 1.121 nan 8.190 nan 0.000 0.455 16 C N -0.200 118.998 119.300 -0.170 0.000 2.425 16 C HA -0.147 4.313 4.460 0.000 0.000 0.277 16 C C 2.545 177.515 174.990 -0.033 0.000 1.280 16 C CA 1.043 59.884 59.018 -0.294 0.000 1.744 16 C CB -1.167 26.099 27.740 -0.789 0.000 1.989 16 C HN 0.702 nan 8.230 nan 0.000 0.491 17 E N 1.620 121.838 120.200 0.030 0.000 2.106 17 E HA -0.191 4.159 4.350 0.000 0.000 0.192 17 E C 1.802 178.441 176.600 0.065 0.000 0.984 17 E CA 1.196 57.656 56.400 0.100 0.000 0.806 17 E CB -0.219 29.525 29.700 0.073 0.000 0.750 17 E HN 0.591 nan 8.360 nan 0.000 0.458 18 N N 0.604 119.320 118.700 0.028 0.000 2.120 18 N HA -0.139 4.601 4.740 0.000 0.000 0.188 18 N C 1.903 177.430 175.510 0.028 0.000 1.024 18 N CA 1.005 54.067 53.050 0.020 0.000 0.852 18 N CB -0.192 38.297 38.487 0.003 0.000 1.003 18 N HN 0.236 nan 8.380 nan 0.000 0.424 19 L N -1.594 119.645 121.223 0.027 0.000 2.209 19 L HA 0.068 4.408 4.340 0.000 0.000 0.207 19 L C 0.575 177.492 176.870 0.078 0.000 1.094 19 L CA 0.377 55.239 54.840 0.037 0.000 0.790 19 L CB 0.327 42.394 42.059 0.014 0.000 0.932 19 L HN 0.137 nan 8.230 nan 0.000 0.447 20 c N 0.599 119.281 118.600 0.137 0.000 3.482 20 c HA 0.277 4.847 4.570 0.000 0.000 0.208 20 c C -1.248 172.953 174.090 0.184 0.000 1.306 20 c CA -1.114 55.324 56.329 0.180 0.000 1.254 20 c CB 0.205 42.899 42.510 0.306 0.000 1.832 20 c HN 0.096 nan 8.230 nan 0.000 0.554 21 P HA -0.110 nan 4.420 nan 0.000 0.221 21 P C 0.777 178.101 177.300 0.040 0.000 1.145 21 P CA 1.576 64.723 63.100 0.079 0.000 0.795 21 P CB 0.279 32.009 31.700 0.050 0.000 0.775 22 D N -0.915 119.494 120.400 0.015 0.000 2.347 22 D HA -0.005 4.635 4.640 0.000 0.000 0.213 22 D C 1.801 178.048 176.300 -0.088 0.000 0.985 22 D CA 0.584 54.568 54.000 -0.025 0.000 0.879 22 D CB 0.258 41.045 40.800 -0.023 0.000 0.919 22 D HN 0.146 nan 8.370 nan 0.000 0.526 23 V N -0.555 119.274 119.914 -0.142 0.000 3.307 23 V HA 0.146 4.266 4.120 0.000 0.000 0.244 23 V C 0.117 175.829 176.094 -0.637 0.000 1.196 23 V CA 0.437 62.484 62.300 -0.420 0.000 1.132 23 V CB 0.360 31.838 31.823 -0.574 0.000 0.875 23 V HN -0.101 nan 8.190 nan 0.000 0.468 24 F N 0.201 120.151 119.950 -0.000 0.000 2.532 24 F HA 0.743 5.270 4.527 -0.000 0.000 0.321 24 F C -0.138 175.662 175.800 -0.000 0.000 1.089 24 F CA -0.710 57.290 58.000 -0.000 0.000 0.926 24 F CB 1.778 40.778 39.000 -0.000 0.000 1.168 24 F HN -0.120 nan 8.300 nan 0.000 0.459 25 Q N 2.388 122.303 119.800 0.191 0.000 2.289 25 Q HA 0.494 4.834 4.340 0.000 0.000 0.270 25 Q C -1.958 174.098 176.000 0.093 0.000 1.038 25 Q CA -1.103 54.764 55.803 0.107 0.000 0.812 25 Q CB 2.459 31.232 28.738 0.057 0.000 1.300 25 Q HN 0.730 nan 8.270 nan 0.000 0.427 26 L N 4.018 125.280 121.223 0.066 0.000 2.325 26 L HA 0.514 4.854 4.340 0.000 0.000 0.284 26 L C 0.293 177.183 176.870 0.034 0.000 1.089 26 L CA 0.572 55.439 54.840 0.044 0.000 0.836 26 L CB 0.565 42.641 42.059 0.028 0.000 1.184 26 L HN 0.727 nan 8.230 nan 0.000 0.444 27 G N 3.077 111.897 108.800 0.033 0.000 2.651 27 G HA2 0.052 4.012 3.960 0.000 0.000 0.260 27 G HA3 0.052 4.012 3.960 0.000 0.000 0.260 27 G C 0.458 175.369 174.900 0.017 0.000 1.216 27 G CA -0.300 44.814 45.100 0.024 0.000 0.913 27 G HN 0.718 nan 8.290 nan 0.000 0.535 28 D N -0.099 120.309 120.400 0.014 0.000 2.219 28 D HA -0.114 4.526 4.640 0.000 0.000 0.205 28 D C 1.805 178.110 176.300 0.009 0.000 0.970 28 D CA 1.313 55.319 54.000 0.010 0.000 0.851 28 D CB 0.039 40.844 40.800 0.009 0.000 0.943 28 D HN 0.558 nan 8.370 nan 0.000 0.488 29 D N -0.396 120.011 120.400 0.010 0.000 2.363 29 D HA 0.053 4.693 4.640 0.000 0.000 0.226 29 D C 1.348 177.653 176.300 0.009 0.000 1.020 29 D CA 0.647 54.653 54.000 0.009 0.000 0.892 29 D CB -0.479 40.326 40.800 0.009 0.000 0.900 29 D HN 0.157 nan 8.370 nan 0.000 0.531 30 G N -0.008 108.798 108.800 0.010 0.000 2.182 30 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 30 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 30 G C -0.094 174.811 174.900 0.009 0.000 1.042 30 G CA 0.033 45.138 45.100 0.008 0.000 0.775 30 G HN 0.357 nan 8.290 nan 0.000 0.501 31 K N -0.547 119.862 120.400 0.015 0.000 2.435 31 K HA 0.795 5.115 4.320 0.000 0.000 0.251 31 K C 0.304 176.924 176.600 0.032 0.000 0.954 31 K CA -0.126 56.172 56.287 0.018 0.000 0.820 31 K CB 2.096 34.608 32.500 0.019 0.000 1.292 31 K HN 0.691 nan 8.250 nan 0.000 0.436 32 A N 1.693 124.537 122.820 0.040 0.000 2.371 32 A HA 0.331 4.651 4.320 0.000 0.000 0.257 32 A C -0.184 177.459 177.584 0.100 0.000 1.089 32 A CA 0.036 52.120 52.037 0.078 0.000 0.794 32 A CB 0.277 19.324 19.000 0.078 0.000 1.029 32 A HN 0.624 nan 8.150 nan 0.000 0.488 33 K N 1.514 121.988 120.400 0.123 0.000 2.324 33 K HA 0.566 4.886 4.320 0.000 0.000 0.253 33 K C -1.644 175.014 176.600 0.097 0.000 0.932 33 K CA -0.575 55.764 56.287 0.087 0.000 0.799 33 K CB 1.821 34.351 32.500 0.050 0.000 1.154 33 K HN 0.386 nan 8.250 nan 0.000 0.425 34 V N 6.914 126.851 119.914 0.038 0.000 2.320 34 V HA 0.128 4.248 4.120 0.000 0.000 0.265 34 V C 1.115 177.142 176.094 -0.112 0.000 1.048 34 V CA -0.342 61.908 62.300 -0.083 0.000 0.865 34 V CB 0.727 32.515 31.823 -0.058 0.000 1.043 34 V HN 0.849 nan 8.190 nan 0.000 0.474 35 L N 3.035 124.165 121.223 -0.155 0.000 2.217 35 L HA 0.040 4.380 4.340 0.000 0.000 0.211 35 L C 1.001 177.799 176.870 -0.120 0.000 1.107 35 L CA 1.188 55.962 54.840 -0.111 0.000 0.783 35 L CB -0.035 41.968 42.059 -0.095 0.000 0.919 35 L HN 0.641 nan 8.230 nan 0.000 0.442 36 Q N -0.623 119.070 119.800 -0.179 0.000 2.798 36 Q HA 0.203 4.543 4.340 0.000 0.000 0.250 36 Q C -1.916 173.997 176.000 -0.145 0.000 1.006 36 Q CA -1.535 54.182 55.803 -0.143 0.000 0.759 36 Q CB 1.544 30.193 28.738 -0.147 0.000 1.201 36 Q HN -0.033 nan 8.270 nan 0.000 0.486 37 P HA -0.189 nan 4.420 nan 0.000 0.221 37 P C -0.026 177.241 177.300 -0.055 0.000 1.145 37 P CA 1.334 64.393 63.100 -0.069 0.000 0.795 37 P CB 0.359 32.034 31.700 -0.042 0.000 0.775 38 E N -1.038 119.129 120.200 -0.055 0.000 2.244 38 E HA 0.475 4.825 4.350 0.000 0.000 0.260 38 E C -1.097 175.474 176.600 -0.048 0.000 0.884 38 E CA -0.585 55.792 56.400 -0.039 0.000 0.777 38 E CB 0.976 30.659 29.700 -0.027 0.000 1.197 38 E HN -0.273 nan 8.360 nan 0.000 0.416 39 T N 2.135 116.661 114.554 -0.045 0.000 2.843 39 T HA 0.372 4.722 4.350 0.000 0.000 0.302 39 T C -0.753 173.932 174.700 -0.026 0.000 1.232 39 T CA -0.109 61.963 62.100 -0.046 0.000 1.009 39 T CB 0.937 69.759 68.868 -0.076 0.000 1.254 39 T HN 0.549 nan 8.240 nan 0.000 0.504 40 D N 1.019 121.407 120.400 -0.021 0.000 2.433 40 D HA 0.242 4.882 4.640 0.000 0.000 0.211 40 D C 0.329 176.626 176.300 -0.004 0.000 1.114 40 D CA -0.249 53.745 54.000 -0.009 0.000 0.837 40 D CB -0.037 40.758 40.800 -0.008 0.000 0.984 40 D HN 0.312 nan 8.370 nan 0.000 0.505 41 L N 1.313 122.531 121.223 -0.008 0.000 2.500 41 L HA 0.176 4.516 4.340 0.000 0.000 0.272 41 L C -1.281 175.600 176.870 0.019 0.000 1.149 41 L CA -1.243 53.598 54.840 0.002 0.000 0.897 41 L CB 0.849 42.905 42.059 -0.005 0.000 1.178 41 L HN -0.134 nan 8.230 nan 0.000 0.473 42 P HA -0.169 nan 4.420 nan 0.000 0.217 42 P C 1.601 178.928 177.300 0.045 0.000 1.148 42 P CA 1.066 64.183 63.100 0.028 0.000 0.828 42 P CB 0.007 31.719 31.700 0.021 0.000 0.783 43 c N -2.071 116.560 118.600 0.053 0.000 2.422 43 c HA 0.148 4.718 4.570 0.000 0.000 0.286 43 c C 2.662 176.835 174.090 0.138 0.000 1.412 43 c CA 0.108 56.484 56.329 0.079 0.000 1.786 43 c CB -1.910 40.647 42.510 0.078 0.000 1.835 43 c HN 0.167 nan 8.230 nan 0.000 0.533 44 A N 1.706 124.613 122.820 0.145 0.000 1.933 44 A HA -0.120 4.200 4.320 0.000 0.000 0.218 44 A C 2.347 180.049 177.584 0.197 0.000 1.175 44 A CA 1.836 54.022 52.037 0.248 0.000 0.628 44 A CB -0.501 18.574 19.000 0.124 0.000 0.814 44 A HN 0.748 nan 8.150 nan 0.000 0.444 45 K N -0.462 120.002 120.400 0.106 0.000 2.057 45 K HA -0.118 4.202 4.320 0.000 0.000 0.206 45 K C 1.535 178.162 176.600 0.046 0.000 1.050 45 K CA 1.372 57.699 56.287 0.067 0.000 0.935 45 K CB -0.249 32.277 32.500 0.043 0.000 0.715 45 K HN 0.350 nan 8.250 nan 0.000 0.439 46 D N 0.902 121.329 120.400 0.045 0.000 2.123 46 D HA -0.145 4.495 4.640 0.000 0.000 0.196 46 D C 1.839 178.137 176.300 -0.003 0.000 0.992 46 D CA 1.395 55.408 54.000 0.022 0.000 0.833 46 D CB -0.247 40.569 40.800 0.027 0.000 0.954 46 D HN 0.204 nan 8.370 nan 0.000 0.455 47 A N 0.915 123.736 122.820 0.003 0.000 1.902 47 A HA -0.044 4.276 4.320 0.000 0.000 0.217 47 A C 2.304 179.790 177.584 -0.163 0.000 1.181 47 A CA 2.236 54.204 52.037 -0.115 0.000 0.623 47 A CB -0.755 18.120 19.000 -0.208 0.000 0.818 47 A HN 0.236 nan 8.150 nan 0.000 0.443 48 A N 0.135 122.906 122.820 -0.081 0.000 1.877 48 A HA -0.194 4.126 4.320 0.000 0.000 0.216 48 A C 1.723 179.277 177.584 -0.051 0.000 1.186 48 A CA 1.882 53.882 52.037 -0.062 0.000 0.620 48 A CB -0.606 18.402 19.000 0.013 0.000 0.822 48 A HN 0.450 nan 8.150 nan 0.000 0.443 49 D N -0.240 120.143 120.400 -0.030 0.000 2.264 49 D HA -0.029 4.611 4.640 0.000 0.000 0.208 49 D C 1.793 178.072 176.300 -0.035 0.000 0.966 49 D CA 1.331 55.316 54.000 -0.024 0.000 0.864 49 D CB -0.113 40.681 40.800 -0.011 0.000 0.933 49 D HN 0.387 nan 8.370 nan 0.000 0.499 50 S N -0.395 115.274 115.700 -0.052 0.000 2.524 50 S HA 0.007 4.477 4.470 0.000 0.000 0.216 50 S C 0.959 175.516 174.600 -0.072 0.000 0.987 50 S CA -0.389 57.778 58.200 -0.056 0.000 0.909 50 S CB 0.267 63.433 63.200 -0.055 0.000 0.781 50 S HN 0.345 nan 8.310 nan 0.000 0.521 51 C N 5.746 124.989 119.300 -0.094 0.000 2.638 51 C HA 0.187 4.647 4.460 0.000 0.000 0.410 51 C C -0.458 174.494 174.990 -0.063 0.000 1.404 51 C CA -1.668 57.290 59.018 -0.100 0.000 1.651 51 C CB 0.266 27.933 27.740 -0.122 0.000 2.495 51 C HN 0.355 nan 8.230 nan 0.000 0.606 52 P HA -0.048 nan 4.420 nan 0.000 0.226 52 P C 0.860 178.141 177.300 -0.031 0.000 1.153 52 P CA 1.833 64.910 63.100 -0.037 0.000 0.777 52 P CB -0.070 31.610 31.700 -0.034 0.000 0.794 53 T N -6.448 108.085 114.554 -0.034 0.000 3.043 53 T HA 0.425 4.775 4.350 0.000 0.000 0.272 53 T C 1.319 176.004 174.700 -0.024 0.000 0.990 53 T CA 0.381 62.466 62.100 -0.026 0.000 0.897 53 T CB -0.423 68.431 68.868 -0.023 0.000 1.111 53 T HN 0.163 nan 8.240 nan 0.000 0.529 54 G N 1.353 110.134 108.800 -0.031 0.000 2.198 54 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 54 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 54 G C 1.034 175.921 174.900 -0.021 0.000 1.025 54 G CA 0.089 45.174 45.100 -0.026 0.000 0.769 54 G HN 1.080 nan 8.290 nan 0.000 0.507 55 A N -0.987 121.816 122.820 -0.029 0.000 2.067 55 A HA 0.450 4.770 4.320 0.000 0.000 0.219 55 A C 1.291 178.871 177.584 -0.006 0.000 1.158 55 A CA 1.068 53.094 52.037 -0.017 0.000 0.661 55 A CB 0.029 19.015 19.000 -0.023 0.000 0.801 55 A HN 0.780 nan 8.150 nan 0.000 0.452 56 I N 1.211 121.767 120.570 -0.023 0.000 2.396 56 I HA 0.274 4.444 4.170 0.000 0.000 0.292 56 I C -0.048 176.088 176.117 0.031 0.000 0.999 56 I CA -0.290 61.017 61.300 0.012 0.000 1.310 56 I CB 1.736 39.702 38.000 -0.056 0.000 1.404 56 I HN 0.221 nan 8.210 nan 0.000 0.496 57 S N 5.331 121.067 115.700 0.060 0.000 2.532 57 S HA 0.734 5.204 4.470 0.000 0.000 0.299 57 S C -0.829 173.811 174.600 0.068 0.000 1.105 57 S CA -0.754 57.476 58.200 0.049 0.000 1.018 57 S CB 1.846 65.067 63.200 0.034 0.000 1.021 57 S HN 0.273 nan 8.310 nan 0.000 0.483 58 V N 3.192 123.141 119.914 0.059 0.000 2.444 58 V HA 0.514 4.634 4.120 0.000 0.000 0.294 58 V C -0.121 175.994 176.094 0.036 0.000 1.022 58 V CA -0.490 61.845 62.300 0.059 0.000 0.850 58 V CB 1.201 33.068 31.823 0.074 0.000 0.992 58 V HN 0.995 nan 8.190 nan 0.000 0.426 59 E N 0.000 120.217 120.200 0.028 0.000 0.000 59 E HA 0.000 4.350 4.350 0.000 0.000 0.000 59 E CA 0.000 56.411 56.400 0.019 0.000 0.000 59 E CB 0.000 29.709 29.700 0.016 0.000 0.000 59 E HN 0.000 nan 8.360 nan 0.000 0.000