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 2fpe_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSEQTHRAIF RFVPRHEDEL ELEVDDPLLV ELQAEDYWYE AYNXRTGARG DATA SEQUENCE VFPAYYAIEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.905 174.900 0.008 0.000 0.946 -1 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 0 S N -1.823 113.893 115.700 0.027 0.000 2.787 0 S HA 0.357 4.827 4.470 -0.000 0.000 0.255 0 S C -0.082 174.545 174.600 0.045 0.000 1.051 0 S CA -0.076 58.151 58.200 0.045 0.000 1.124 0 S CB 0.551 63.769 63.200 0.030 0.000 1.104 0 S HN 0.480 nan 8.310 nan 0.000 0.623 1 E N 3.850 124.075 120.200 0.042 0.000 2.207 1 E HA 0.209 4.559 4.350 -0.000 0.000 0.250 1 E C -0.471 176.160 176.600 0.052 0.000 0.890 1 E CA -0.688 55.734 56.400 0.037 0.000 0.749 1 E CB 0.943 30.655 29.700 0.022 0.000 1.193 1 E HN 0.434 nan 8.360 nan 0.000 0.423 2 Q N 2.179 122.016 119.800 0.061 0.000 2.349 2 Q HA -0.020 4.320 4.340 -0.000 0.000 0.287 2 Q C 0.497 176.538 176.000 0.068 0.000 1.044 2 Q CA 0.625 56.477 55.803 0.082 0.000 0.918 2 Q CB 0.818 29.601 28.738 0.074 0.000 1.242 2 Q HN 0.581 nan 8.270 nan 0.000 0.405 3 T N -0.827 113.802 114.554 0.125 0.000 3.040 3 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 3 T C -0.059 174.613 174.700 -0.046 0.000 1.064 3 T CA 0.652 62.807 62.100 0.092 0.000 1.110 3 T CB 0.059 69.072 68.868 0.242 0.000 0.921 3 T HN 0.714 nan 8.240 nan 0.000 0.480 4 H N -0.322 118.788 119.070 0.066 0.000 2.960 4 H HA 0.813 5.369 4.556 -0.001 0.000 0.338 4 H C -0.966 174.388 175.328 0.043 0.000 1.261 4 H CA -1.004 55.090 56.048 0.078 0.000 1.136 4 H CB 1.588 31.451 29.762 0.169 0.000 1.875 4 H HN 0.094 nan 8.280 nan 0.000 0.550 5 R N 0.585 121.175 120.500 0.151 0.000 2.564 5 R HA 0.728 5.068 4.340 -0.000 0.000 0.284 5 R C -1.334 174.959 176.300 -0.012 0.000 1.031 5 R CA -0.904 55.219 56.100 0.039 0.000 0.904 5 R CB 1.570 31.867 30.300 -0.003 0.000 1.199 5 R HN 0.792 nan 8.270 nan 0.000 0.443 6 A N 4.657 127.433 122.820 -0.074 0.000 2.450 6 A HA 0.249 4.569 4.320 -0.000 0.000 0.255 6 A C 0.983 178.471 177.584 -0.160 0.000 1.096 6 A CA -0.273 51.685 52.037 -0.131 0.000 0.778 6 A CB -0.164 18.753 19.000 -0.139 0.000 1.031 6 A HN 0.860 nan 8.150 nan 0.000 0.494 7 I N -1.763 118.638 120.570 -0.282 0.000 4.154 7 I HA 0.510 4.679 4.170 -0.000 0.000 0.334 7 I C -0.983 174.726 176.117 -0.680 0.000 1.371 7 I CA -0.214 60.787 61.300 -0.499 0.000 1.110 7 I CB 0.253 37.838 38.000 -0.691 0.000 1.085 7 I HN 0.288 nan 8.210 nan 0.000 0.398 8 F N 1.280 121.111 119.950 -0.198 0.000 2.588 8 F HA 0.603 5.129 4.527 -0.001 0.000 0.310 8 F C 0.194 175.965 175.800 -0.048 0.000 1.082 8 F CA -1.179 56.651 58.000 -0.283 0.000 0.929 8 F CB 1.226 39.706 39.000 -0.867 0.000 1.254 8 F HN -0.181 nan 8.300 nan 0.000 0.455 9 R N 1.639 122.286 120.500 0.244 0.000 2.491 9 R HA 0.426 4.766 4.340 -0.000 0.000 0.283 9 R C -1.774 174.811 176.300 0.475 0.000 1.072 9 R CA 0.220 56.474 56.100 0.257 0.000 1.048 9 R CB 0.041 30.436 30.300 0.160 0.000 0.983 9 R HN 0.483 nan 8.270 nan 0.000 0.450 10 F N 5.084 125.169 119.950 0.226 0.000 2.579 10 F HA 0.403 4.930 4.527 -0.000 0.000 0.325 10 F C -1.516 174.350 175.800 0.109 0.000 1.162 10 F CA -0.953 57.172 58.000 0.210 0.000 0.946 10 F CB 1.588 40.697 39.000 0.183 0.000 1.211 10 F HN 0.229 nan 8.300 nan 0.000 0.447 11 V N 7.752 127.410 119.914 -0.426 0.000 2.334 11 V HA 0.384 4.504 4.120 -0.000 0.000 0.281 11 V C -2.068 173.647 176.094 -0.632 0.000 1.016 11 V CA -1.840 60.231 62.300 -0.383 0.000 0.832 11 V CB 1.076 32.790 31.823 -0.182 0.000 0.999 11 V HN 0.618 nan 8.190 nan 0.000 0.439 12 P HA 0.196 nan 4.420 nan 0.000 0.266 12 P C 0.426 177.559 177.300 -0.278 0.000 1.193 12 P CA 0.151 63.025 63.100 -0.377 0.000 0.770 12 P CB 0.666 32.288 31.700 -0.129 0.000 0.836 13 R N 0.543 120.865 120.500 -0.297 0.000 2.469 13 R HA 0.138 4.478 4.340 -0.000 0.000 0.250 13 R C -0.087 175.848 176.300 -0.608 0.000 0.909 13 R CA -0.035 55.795 56.100 -0.450 0.000 1.050 13 R CB 0.321 30.286 30.300 -0.558 0.000 1.256 13 R HN 0.678 nan 8.270 nan 0.000 0.550 14 H N -0.654 118.422 119.070 0.010 0.000 2.679 14 H HA 0.220 4.776 4.556 -0.000 0.000 0.367 14 H C 0.185 175.522 175.328 0.016 0.000 1.162 14 H CA -0.700 55.357 56.048 0.015 0.000 1.181 14 H CB 1.674 31.448 29.762 0.020 0.000 1.693 14 H HN -0.106 nan 8.280 nan 0.000 0.538 15 E N 0.795 121.066 120.200 0.118 0.000 2.267 15 E HA -0.180 4.169 4.350 -0.000 0.000 0.197 15 E C 0.602 177.246 176.600 0.073 0.000 0.998 15 E CA 1.391 57.832 56.400 0.068 0.000 0.830 15 E CB 0.124 29.851 29.700 0.044 0.000 0.751 15 E HN 0.652 nan 8.360 nan 0.000 0.491 16 D N 0.557 121.005 120.400 0.080 0.000 2.350 16 D HA -0.028 4.612 4.640 -0.000 0.000 0.213 16 D C 0.137 176.514 176.300 0.129 0.000 1.031 16 D CA 0.101 54.138 54.000 0.062 0.000 0.861 16 D CB -0.114 40.677 40.800 -0.015 0.000 0.926 16 D HN 0.106 nan 8.370 nan 0.000 0.520 17 E N 0.101 120.422 120.200 0.202 0.000 2.349 17 E HA 0.344 4.694 4.350 -0.000 0.000 0.265 17 E C -0.700 176.084 176.600 0.306 0.000 1.064 17 E CA -0.881 55.730 56.400 0.352 0.000 0.886 17 E CB 1.670 31.662 29.700 0.487 0.000 1.036 17 E HN 0.033 nan 8.360 nan 0.000 0.413 18 L N 2.218 123.694 121.223 0.422 0.000 2.272 18 L HA 0.199 4.539 4.340 -0.000 0.000 0.289 18 L C -0.278 176.787 176.870 0.326 0.000 1.032 18 L CA -0.219 54.810 54.840 0.315 0.000 0.810 18 L CB 1.195 43.455 42.059 0.336 0.000 1.205 18 L HN 0.489 nan 8.230 nan 0.000 0.422 19 E N 4.670 124.966 120.200 0.160 0.000 2.360 19 E HA 0.397 4.747 4.350 -0.000 0.000 0.269 19 E C -1.459 175.209 176.600 0.114 0.000 1.022 19 E CA -0.057 56.407 56.400 0.106 0.000 0.887 19 E CB 0.561 30.274 29.700 0.021 0.000 0.990 19 E HN 0.670 nan 8.360 nan 0.000 0.426 20 L N 3.777 125.096 121.223 0.161 0.000 2.381 20 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 20 L C -0.398 176.531 176.870 0.098 0.000 0.997 20 L CA -0.824 54.077 54.840 0.102 0.000 0.818 20 L CB 2.091 44.211 42.059 0.101 0.000 1.310 20 L HN 0.599 nan 8.230 nan 0.000 0.416 21 E N 1.289 121.513 120.200 0.040 0.000 2.266 21 E HA 0.384 4.734 4.350 -0.000 0.000 0.268 21 E C -1.085 175.520 176.600 0.009 0.000 0.879 21 E CA -0.999 55.421 56.400 0.035 0.000 0.762 21 E CB 3.185 32.894 29.700 0.015 0.000 1.199 21 E HN 0.196 nan 8.360 nan 0.000 0.422 22 V N 2.813 122.732 119.914 0.009 0.000 2.681 22 V HA -0.133 3.987 4.120 -0.000 0.000 0.306 22 V C 0.840 176.911 176.094 -0.037 0.000 1.077 22 V CA 1.510 63.794 62.300 -0.028 0.000 1.224 22 V CB 0.005 31.813 31.823 -0.025 0.000 0.879 22 V HN 1.002 nan 8.190 nan 0.000 0.494 23 D N 1.432 121.798 120.400 -0.057 0.000 2.981 23 D HA -0.148 4.491 4.640 -0.000 0.000 0.203 23 D C 0.026 176.306 176.300 -0.035 0.000 1.049 23 D CA 1.102 55.075 54.000 -0.046 0.000 1.003 23 D CB -0.792 39.987 40.800 -0.035 0.000 1.085 23 D HN 0.757 nan 8.370 nan 0.000 0.432 24 D N 0.748 121.124 120.400 -0.040 0.000 2.417 24 D HA 0.208 4.848 4.640 -0.000 0.000 0.250 24 D C -2.290 173.994 176.300 -0.027 0.000 1.166 24 D CA -0.735 53.243 54.000 -0.037 0.000 0.881 24 D CB 0.735 41.504 40.800 -0.051 0.000 1.164 24 D HN 0.193 nan 8.370 nan 0.000 0.467 25 P HA 0.217 nan 4.420 nan 0.000 0.282 25 P C -0.592 176.732 177.300 0.040 0.000 1.262 25 P CA -0.125 62.990 63.100 0.024 0.000 0.773 25 P CB 0.677 32.395 31.700 0.031 0.000 0.879 26 L N 3.219 124.493 121.223 0.085 0.000 2.354 26 L HA 0.565 4.905 4.340 -0.000 0.000 0.264 26 L C -0.257 176.732 176.870 0.198 0.000 1.008 26 L CA -0.962 53.953 54.840 0.125 0.000 0.819 26 L CB 1.796 43.922 42.059 0.111 0.000 1.339 26 L HN 0.109 nan 8.230 nan 0.000 0.420 27 L N 2.755 124.116 121.223 0.230 0.000 2.324 27 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 27 L C -0.676 176.309 176.870 0.191 0.000 1.012 27 L CA -0.651 54.320 54.840 0.218 0.000 0.859 27 L CB 1.763 43.957 42.059 0.225 0.000 1.224 27 L HN 0.276 nan 8.230 nan 0.000 0.429 28 V N 3.475 123.475 119.914 0.143 0.000 2.427 28 V HA 0.085 4.205 4.120 -0.000 0.000 0.268 28 V C 0.989 177.073 176.094 -0.015 0.000 1.046 28 V CA 0.017 62.317 62.300 -0.001 0.000 0.970 28 V CB 1.072 32.681 31.823 -0.358 0.000 1.001 28 V HN 0.775 nan 8.190 nan 0.000 0.476 29 E N 4.083 124.283 120.200 0.000 0.000 2.340 29 E HA 0.167 4.517 4.350 -0.000 0.000 0.194 29 E C -0.153 176.418 176.600 -0.047 0.000 0.996 29 E CA 0.158 56.554 56.400 -0.006 0.000 0.869 29 E CB 0.673 30.388 29.700 0.026 0.000 0.835 29 E HN 0.401 nan 8.360 nan 0.000 0.493 30 L N 1.145 122.316 121.223 -0.087 0.000 2.543 30 L HA 0.219 4.559 4.340 -0.000 0.000 0.265 30 L C -1.782 174.977 176.870 -0.184 0.000 0.945 30 L CA -0.327 54.452 54.840 -0.101 0.000 0.869 30 L CB 2.084 44.120 42.059 -0.038 0.000 1.294 30 L HN -0.214 nan 8.230 nan 0.000 0.405 31 Q N 4.296 123.960 119.800 -0.226 0.000 2.466 31 Q HA 0.715 5.054 4.340 -0.000 0.000 0.242 31 Q C -0.094 175.913 176.000 0.012 0.000 1.046 31 Q CA -0.537 55.106 55.803 -0.265 0.000 0.841 31 Q CB 1.525 29.989 28.738 -0.458 0.000 1.193 31 Q HN 0.811 nan 8.270 nan 0.000 0.508 32 A N 1.927 124.816 122.820 0.114 0.000 2.406 32 A HA 0.078 4.398 4.320 -0.000 0.000 0.243 32 A C 0.958 178.651 177.584 0.182 0.000 1.082 32 A CA -0.320 51.793 52.037 0.126 0.000 0.786 32 A CB 0.414 19.491 19.000 0.129 0.000 1.029 32 A HN 0.812 nan 8.150 nan 0.000 0.495 33 E N 0.873 121.144 120.200 0.118 0.000 2.204 33 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 33 E C 0.513 177.135 176.600 0.037 0.000 0.989 33 E CA 1.425 57.884 56.400 0.099 0.000 0.824 33 E CB -0.291 29.430 29.700 0.035 0.000 0.756 33 E HN 0.700 nan 8.360 nan 0.000 0.477 34 D N 0.148 120.596 120.400 0.079 0.000 2.325 34 D HA -0.138 4.502 4.640 -0.000 0.000 0.234 34 D C -0.314 176.113 176.300 0.212 0.000 1.122 34 D CA -0.650 53.384 54.000 0.056 0.000 0.850 34 D CB -0.944 39.931 40.800 0.125 0.000 0.921 34 D HN 0.458 nan 8.370 nan 0.000 0.513 35 Y N -2.041 118.322 120.300 0.104 0.000 3.790 35 Y HA -0.261 4.288 4.550 -0.001 0.000 0.226 35 Y C -0.732 175.045 175.900 -0.205 0.000 1.257 35 Y CA -0.522 57.549 58.100 -0.049 0.000 1.765 35 Y CB -2.041 36.370 38.460 -0.081 0.000 1.552 35 Y HN 0.151 nan 8.280 nan 0.000 0.650 36 W N 0.245 121.538 121.300 -0.011 0.000 2.656 36 W HA 0.566 5.226 4.660 -0.001 0.000 0.327 36 W C -0.479 175.971 176.519 -0.116 0.000 1.041 36 W CA -0.738 56.501 57.345 -0.176 0.000 1.229 36 W CB 0.699 30.090 29.460 -0.115 0.000 1.397 36 W HN -0.127 nan 8.180 nan 0.000 0.479 37 Y N 2.045 122.057 120.300 -0.479 0.000 2.334 37 Y HA 0.342 4.891 4.550 -0.000 0.000 0.328 37 Y C 0.468 176.128 175.900 -0.400 0.000 1.130 37 Y CA -1.933 55.814 58.100 -0.588 0.000 1.163 37 Y CB 1.131 38.934 38.460 -1.097 0.000 1.207 37 Y HN 0.352 nan 8.280 nan 0.000 0.471 38 E N 1.895 122.083 120.200 -0.021 0.000 2.151 38 E HA 0.755 5.105 4.350 -0.000 0.000 0.275 38 E C -0.938 175.732 176.600 0.116 0.000 0.936 38 E CA -0.786 55.653 56.400 0.066 0.000 0.777 38 E CB 1.881 31.608 29.700 0.045 0.000 1.108 38 E HN 0.648 nan 8.360 nan 0.000 0.401 39 A N 2.763 125.723 122.820 0.233 0.000 2.588 39 A HA 0.512 4.832 4.320 -0.000 0.000 0.290 39 A C -2.110 175.641 177.584 0.277 0.000 1.136 39 A CA -0.713 51.485 52.037 0.268 0.000 0.681 39 A CB 1.162 20.397 19.000 0.392 0.000 1.282 39 A HN 0.602 nan 8.150 nan 0.000 0.421 40 Y N 2.013 122.390 120.300 0.130 0.000 2.328 40 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 40 Y C 0.212 176.167 175.900 0.093 0.000 0.966 40 Y CA -0.765 57.394 58.100 0.098 0.000 1.136 40 Y CB 1.001 39.504 38.460 0.071 0.000 1.170 40 Y HN 0.826 nan 8.280 nan 0.000 0.470 44 T N -2.339 112.148 114.554 -0.112 0.000 3.035 44 T HA 0.266 4.615 4.350 -0.000 0.000 0.259 44 T C 1.464 176.093 174.700 -0.118 0.000 1.078 44 T CA 1.189 63.232 62.100 -0.094 0.000 1.132 44 T CB 0.688 69.507 68.868 -0.081 0.000 0.900 44 T HN 0.680 nan 8.240 nan 0.000 0.480 45 G N 1.413 110.042 108.800 -0.285 0.000 2.157 45 G HA2 -0.014 3.945 3.960 -0.000 0.000 0.248 45 G HA3 -0.014 3.945 3.960 -0.000 0.000 0.248 45 G C 0.265 175.044 174.900 -0.202 0.000 0.979 45 G CA 0.023 44.961 45.100 -0.270 0.000 0.650 45 G HN 1.152 nan 8.290 nan 0.000 0.529 46 A N -0.383 122.303 122.820 -0.224 0.000 2.271 46 A HA 0.895 5.215 4.320 -0.000 0.000 0.288 46 A C 0.570 178.128 177.584 -0.043 0.000 1.094 46 A CA -0.080 51.918 52.037 -0.065 0.000 0.828 46 A CB 0.658 19.642 19.000 -0.028 0.000 1.091 46 A HN 0.517 nan 8.150 nan 0.000 0.493 47 R N -0.684 119.867 120.500 0.085 0.000 2.750 47 R HA 0.715 5.055 4.340 -0.000 0.000 0.281 47 R C -0.019 176.368 176.300 0.144 0.000 0.972 47 R CA 0.051 56.240 56.100 0.150 0.000 0.912 47 R CB 2.475 32.890 30.300 0.191 0.000 1.187 47 R HN 1.253 nan 8.270 nan 0.000 0.464 48 G N 0.158 109.068 108.800 0.183 0.000 2.317 48 G HA2 0.323 4.283 3.960 -0.000 0.000 0.293 48 G HA3 0.323 4.283 3.960 -0.000 0.000 0.293 48 G C -1.509 173.549 174.900 0.263 0.000 1.287 48 G CA -0.416 44.803 45.100 0.199 0.000 0.850 48 G HN 0.522 nan 8.290 nan 0.000 0.515 49 V N -1.484 118.599 119.914 0.281 0.000 2.850 49 V HA 0.998 5.118 4.120 -0.000 0.000 0.315 49 V C -0.296 176.114 176.094 0.528 0.000 1.064 49 V CA -0.791 61.696 62.300 0.313 0.000 0.979 49 V CB 1.122 33.068 31.823 0.204 0.000 1.039 49 V HN 1.853 nan 8.190 nan 0.000 0.452 50 F N 0.002 120.135 119.950 0.304 0.000 2.686 50 F HA 0.936 5.463 4.527 -0.000 0.000 0.311 50 F C -3.304 172.199 175.800 -0.494 0.000 1.128 50 F CA -2.951 54.967 58.000 -0.136 0.000 0.946 50 F CB 1.020 39.888 39.000 -0.221 0.000 1.336 50 F HN 0.322 nan 8.300 nan 0.000 0.457 51 P HA 0.218 nan 4.420 nan 0.000 0.267 51 P C 0.324 177.243 177.300 -0.634 0.000 1.209 51 P CA 0.524 62.991 63.100 -1.054 0.000 0.763 51 P CB 1.211 32.214 31.700 -1.162 0.000 0.816 52 A N 3.566 125.868 122.820 -0.864 0.000 1.927 52 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 52 A C 1.337 178.484 177.584 -0.728 0.000 1.185 52 A CA 1.814 53.085 52.037 -1.277 0.000 0.639 52 A CB -1.837 16.388 19.000 -1.291 0.000 0.820 52 A HN 0.589 nan 8.150 nan 0.000 0.451 53 Y N -2.548 117.623 120.300 -0.214 0.000 2.632 53 Y HA -0.028 4.522 4.550 -0.001 0.000 0.301 53 Y C 1.215 177.287 175.900 0.286 0.000 1.172 53 Y CA 0.466 58.585 58.100 0.031 0.000 1.328 53 Y CB -0.306 38.183 38.460 0.050 0.000 1.016 53 Y HN 0.422 nan 8.280 nan 0.000 0.529 54 Y N -0.462 119.926 120.300 0.148 0.000 2.461 54 Y HA 0.494 5.043 4.550 -0.001 0.000 0.277 54 Y C 0.846 176.759 175.900 0.021 0.000 1.182 54 Y CA -0.642 57.580 58.100 0.204 0.000 1.276 54 Y CB -0.104 38.414 38.460 0.097 0.000 1.087 54 Y HN -0.038 nan 8.280 nan 0.000 0.519 55 A N 0.174 123.110 122.820 0.193 0.000 2.572 55 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 55 A C -1.232 176.460 177.584 0.181 0.000 1.072 55 A CA -0.711 51.418 52.037 0.153 0.000 0.691 55 A CB 1.022 20.206 19.000 0.306 0.000 1.291 55 A HN 0.158 nan 8.150 nan 0.000 0.404 56 I N -1.665 118.988 120.570 0.139 0.000 2.603 56 I HA 0.699 4.869 4.170 -0.000 0.000 0.300 56 I C -0.152 176.005 176.117 0.066 0.000 1.017 56 I CA -0.577 60.780 61.300 0.095 0.000 1.098 56 I CB 1.851 39.845 38.000 -0.009 0.000 1.279 56 I HN 0.713 nan 8.210 nan 0.000 0.437 57 E N 4.039 124.195 120.200 -0.074 0.000 2.289 57 E HA 0.494 4.844 4.350 -0.000 0.000 0.278 57 E C -0.566 175.894 176.600 -0.232 0.000 1.032 57 E CA -0.706 55.433 56.400 -0.435 0.000 0.854 57 E CB 1.169 30.626 29.700 -0.405 0.000 1.046 57 E HN 0.669 nan 8.360 nan 0.000 0.409 58 V N 0.000 119.777 119.914 -0.228 0.000 2.409 58 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 58 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 58 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 58 V HN 0.000 nan 8.190 nan 0.000 0.556