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 1gto_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARFIRSQTL TLLEKLNELG ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.859 174.900 -0.068 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 T N -1.416 113.106 114.554 -0.053 0.000 3.978 2 T HA -0.417 3.931 4.350 -0.003 0.000 0.338 2 T C 1.450 176.107 174.700 -0.072 0.000 0.775 2 T CA 2.652 64.715 62.100 -0.062 0.000 1.866 2 T CB -1.658 67.166 68.868 -0.074 0.000 1.932 2 T HN 1.634 nan 8.240 nan 0.000 0.801 3 K N -0.790 119.572 120.400 -0.063 0.000 9.641 3 K HA -0.464 3.854 4.320 -0.003 0.000 0.509 3 K C 1.580 178.131 176.600 -0.082 0.000 0.371 3 K CA 2.377 58.629 56.287 -0.058 0.000 1.955 3 K CB -1.618 30.855 32.500 -0.043 0.000 0.718 3 K HN 0.554 nan 8.250 nan 0.000 1.078 4 Q N 0.838 120.576 119.800 -0.103 0.000 2.135 4 Q HA -0.096 4.242 4.340 -0.003 0.000 0.204 4 Q C 1.692 177.563 176.000 -0.214 0.000 0.981 4 Q CA 2.243 57.970 55.803 -0.126 0.000 0.856 4 Q CB -0.046 28.620 28.738 -0.118 0.000 0.902 4 Q HN 0.506 nan 8.270 nan 0.000 0.425 5 E N 0.117 120.116 120.200 -0.335 0.000 2.110 5 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 5 E C 1.784 178.183 176.600 -0.335 0.000 0.988 5 E CA 0.930 56.929 56.400 -0.668 0.000 0.804 5 E CB -0.011 29.228 29.700 -0.768 0.000 0.745 5 E HN 0.276 nan 8.360 nan 0.000 0.458 6 K N 0.038 120.356 120.400 -0.136 0.000 2.116 6 K HA -0.075 4.243 4.320 -0.003 0.000 0.203 6 K C 2.457 179.067 176.600 0.016 0.000 1.052 6 K CA 1.558 57.839 56.287 -0.009 0.000 0.952 6 K CB -0.088 32.413 32.500 0.001 0.000 0.729 6 K HN 0.196 nan 8.250 nan 0.000 0.446 7 T N -0.906 113.636 114.554 -0.020 0.000 2.833 7 T HA -0.067 4.281 4.350 -0.003 0.000 0.269 7 T C 2.015 176.733 174.700 0.030 0.000 1.054 7 T CA 1.100 63.199 62.100 -0.002 0.000 1.135 7 T CB -0.124 68.730 68.868 -0.022 0.000 0.869 7 T HN 0.133 nan 8.240 nan 0.000 0.466 8 A N 1.162 123.997 122.820 0.025 0.000 1.903 8 A HA 0.330 4.649 4.320 -0.003 0.000 0.213 8 A C 2.240 179.944 177.584 0.200 0.000 1.185 8 A CA 0.981 53.074 52.037 0.094 0.000 0.628 8 A CB -0.747 18.291 19.000 0.064 0.000 0.830 8 A HN 0.439 nan 8.150 nan 0.000 0.446 9 L N 0.455 121.821 121.223 0.238 0.000 2.083 9 L HA -0.119 4.220 4.340 -0.003 0.000 0.209 9 L C 1.681 178.731 176.870 0.299 0.000 1.083 9 L CA 1.974 57.015 54.840 0.334 0.000 0.752 9 L CB -0.744 41.522 42.059 0.345 0.000 0.899 9 L HN 0.302 nan 8.230 nan 0.000 0.433 10 N N -0.782 118.035 118.700 0.195 0.000 2.171 10 N HA -0.169 4.570 4.740 -0.003 0.000 0.184 10 N C 1.869 177.477 175.510 0.164 0.000 1.021 10 N CA 1.687 54.829 53.050 0.153 0.000 0.854 10 N CB -0.328 38.209 38.487 0.084 0.000 0.994 10 N HN 0.422 nan 8.380 nan 0.000 0.426 11 M N 0.601 120.291 119.600 0.150 0.000 2.159 11 M HA -0.086 4.392 4.480 -0.003 0.000 0.263 11 M C 1.845 178.272 176.300 0.211 0.000 1.063 11 M CA 1.302 56.703 55.300 0.169 0.000 1.110 11 M CB 0.039 32.712 32.600 0.121 0.000 1.374 11 M HN 0.161 nan 8.290 nan 0.000 0.411 12 A N 0.274 123.224 122.820 0.216 0.000 1.898 12 A HA -0.205 4.114 4.320 -0.003 0.000 0.216 12 A C 2.140 179.819 177.584 0.160 0.000 1.181 12 A CA 1.837 54.009 52.037 0.226 0.000 0.620 12 A CB -0.755 18.429 19.000 0.307 0.000 0.819 12 A HN 0.596 nan 8.150 nan 0.000 0.442 13 R N -1.712 118.850 120.500 0.104 0.000 2.081 13 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 13 R C 1.968 178.208 176.300 -0.101 0.000 1.131 13 R CA 1.930 57.859 56.100 -0.285 0.000 0.960 13 R CB -0.457 29.689 30.300 -0.257 0.000 0.856 13 R HN 0.487 nan 8.270 nan 0.000 0.436 14 F N 1.134 121.042 119.950 -0.070 0.000 2.146 14 F HA -0.085 4.440 4.527 -0.004 0.000 0.298 14 F C 1.871 177.661 175.800 -0.018 0.000 1.096 14 F CA 1.350 59.327 58.000 -0.040 0.000 1.275 14 F CB -0.116 38.877 39.000 -0.011 0.000 1.008 14 F HN -0.022 nan 8.300 nan 0.000 0.480 15 I N 0.060 120.633 120.570 0.006 0.000 2.286 15 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 15 I C 2.668 178.728 176.117 -0.095 0.000 1.115 15 I CA 1.347 62.612 61.300 -0.058 0.000 1.392 15 I CB -0.565 37.478 38.000 0.071 0.000 1.065 15 I HN 0.114 nan 8.210 nan 0.000 0.418 16 R N 0.881 121.347 120.500 -0.057 0.000 2.081 16 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 16 R C 2.373 178.661 176.300 -0.020 0.000 1.131 16 R CA 2.032 58.129 56.100 -0.005 0.000 0.960 16 R CB -0.097 30.162 30.300 -0.069 0.000 0.856 16 R HN 0.221 nan 8.270 nan 0.000 0.436 17 S N 0.671 116.269 115.700 -0.170 0.000 2.355 17 S HA -0.096 4.372 4.470 -0.003 0.000 0.222 17 S C 1.798 176.237 174.600 -0.269 0.000 1.031 17 S CA 0.894 58.968 58.200 -0.210 0.000 0.993 17 S CB -0.111 62.944 63.200 -0.242 0.000 0.859 17 S HN 0.371 nan 8.310 nan 0.000 0.453 18 Q N 0.856 120.405 119.800 -0.419 0.000 2.224 18 Q HA -0.057 4.281 4.340 -0.003 0.000 0.203 18 Q C 2.446 178.331 176.000 -0.192 0.000 0.970 18 Q CA 1.596 57.178 55.803 -0.368 0.000 0.865 18 Q CB -0.961 27.458 28.738 -0.530 0.000 0.922 18 Q HN 0.810 nan 8.270 nan 0.000 0.445 19 T N -1.632 112.850 114.554 -0.121 0.000 2.985 19 T HA -0.046 4.303 4.350 -0.003 0.000 0.266 19 T C 1.819 176.452 174.700 -0.112 0.000 1.076 19 T CA 0.454 62.530 62.100 -0.040 0.000 1.135 19 T CB -0.164 68.750 68.868 0.078 0.000 0.890 19 T HN 0.085 nan 8.240 nan 0.000 0.480 20 L N 1.828 122.910 121.223 -0.235 0.000 2.072 20 L HA 0.121 4.459 4.340 -0.003 0.000 0.205 20 L C 2.500 179.223 176.870 -0.246 0.000 1.079 20 L CA 1.752 56.317 54.840 -0.459 0.000 0.752 20 L CB -1.259 40.496 42.059 -0.507 0.000 0.906 20 L HN 0.209 nan 8.230 nan 0.000 0.436 21 T N -0.149 114.296 114.554 -0.182 0.000 2.746 21 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 21 T C 1.770 176.409 174.700 -0.102 0.000 1.039 21 T CA 1.666 63.688 62.100 -0.130 0.000 1.142 21 T CB -0.327 68.467 68.868 -0.122 0.000 0.866 21 T HN 0.253 nan 8.240 nan 0.000 0.444 22 L N 1.068 122.232 121.223 -0.099 0.000 2.109 22 L HA 0.142 4.480 4.340 -0.003 0.000 0.207 22 L C 2.073 178.906 176.870 -0.061 0.000 1.086 22 L CA 1.242 56.041 54.840 -0.067 0.000 0.760 22 L CB -0.843 41.184 42.059 -0.054 0.000 0.910 22 L HN 0.158 nan 8.230 nan 0.000 0.437 23 L N -0.122 121.053 121.223 -0.080 0.000 1.989 23 L HA -0.217 4.121 4.340 -0.003 0.000 0.211 23 L C 2.349 179.181 176.870 -0.064 0.000 1.071 23 L CA 1.942 56.742 54.840 -0.067 0.000 0.749 23 L CB -0.902 41.099 42.059 -0.097 0.000 0.890 23 L HN 0.409 nan 8.230 nan 0.000 0.431 24 E N -0.040 120.110 120.200 -0.084 0.000 2.085 24 E HA -0.280 4.068 4.350 -0.003 0.000 0.194 24 E C 2.023 178.594 176.600 -0.047 0.000 0.994 24 E CA 1.668 58.028 56.400 -0.066 0.000 0.801 24 E CB -0.276 29.378 29.700 -0.077 0.000 0.743 24 E HN 0.665 nan 8.360 nan 0.000 0.453 25 K N 0.918 121.290 120.400 -0.047 0.000 2.288 25 K HA -0.076 4.243 4.320 -0.003 0.000 0.201 25 K C 1.997 178.581 176.600 -0.027 0.000 1.048 25 K CA 0.825 57.092 56.287 -0.034 0.000 0.956 25 K CB -0.032 32.449 32.500 -0.033 0.000 0.746 25 K HN 0.115 nan 8.250 nan 0.000 0.461 26 L N 1.406 122.612 121.223 -0.028 0.000 2.095 26 L HA -0.107 4.231 4.340 -0.003 0.000 0.204 26 L C 2.471 179.330 176.870 -0.019 0.000 1.080 26 L CA 1.224 56.051 54.840 -0.021 0.000 0.759 26 L CB -0.544 41.502 42.059 -0.021 0.000 0.914 26 L HN 0.341 nan 8.230 nan 0.000 0.439 27 N N 0.545 119.232 118.700 -0.022 0.000 2.120 27 N HA -0.234 4.504 4.740 -0.003 0.000 0.188 27 N C 1.662 177.162 175.510 -0.016 0.000 1.024 27 N CA 1.608 54.647 53.050 -0.018 0.000 0.852 27 N CB 0.025 38.499 38.487 -0.022 0.000 1.003 27 N HN 0.278 nan 8.380 nan 0.000 0.424 28 E N -0.667 119.521 120.200 -0.019 0.000 2.347 28 E HA -0.027 4.321 4.350 -0.003 0.000 0.196 28 E C 1.087 177.678 176.600 -0.013 0.000 1.008 28 E CA 0.407 56.797 56.400 -0.017 0.000 0.852 28 E CB 0.062 29.751 29.700 -0.019 0.000 0.783 28 E HN 0.456 nan 8.360 nan 0.000 0.505 29 L N -0.527 120.688 121.223 -0.013 0.000 2.607 29 L HA 0.209 4.548 4.340 -0.003 0.000 0.228 29 L C 1.212 178.076 176.870 -0.009 0.000 1.123 29 L CA 0.127 54.960 54.840 -0.011 0.000 0.890 29 L CB 0.352 42.404 42.059 -0.011 0.000 1.103 29 L HN 0.215 nan 8.230 nan 0.000 0.468 30 G N 0.630 109.424 108.800 -0.009 0.000 2.155 30 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.257 30 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.257 30 G C 0.421 175.317 174.900 -0.007 0.000 0.983 30 G CA 0.194 45.289 45.100 -0.008 0.000 0.676 30 G HN 0.465 nan 8.290 nan 0.000 0.528 31 A N 0.426 123.241 122.820 -0.008 0.000 3.015 31 A HA 0.561 4.879 4.320 -0.003 0.000 0.293 31 A C 1.230 178.810 177.584 -0.007 0.000 1.572 31 A CA 0.505 52.538 52.037 -0.008 0.000 1.274 31 A CB 0.012 19.007 19.000 -0.008 0.000 1.156 31 A HN 0.327 nan 8.150 nan 0.000 0.562 32 D N 0.764 121.160 120.400 -0.006 0.000 2.219 32 D HA -0.134 4.505 4.640 -0.003 0.000 0.205 32 D C 1.147 177.444 176.300 -0.004 0.000 0.970 32 D CA 1.240 55.237 54.000 -0.005 0.000 0.851 32 D CB 0.343 41.140 40.800 -0.004 0.000 0.943 32 D HN 0.621 nan 8.370 nan 0.000 0.488 33 E N 0.972 121.169 120.200 -0.004 0.000 2.047 33 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 33 E C 2.103 178.700 176.600 -0.006 0.000 0.987 33 E CA 0.944 57.342 56.400 -0.004 0.000 0.799 33 E CB -0.173 29.525 29.700 -0.004 0.000 0.752 33 E HN 0.143 nan 8.360 nan 0.000 0.449 34 Q N -0.001 119.795 119.800 -0.007 0.000 2.167 34 Q HA 0.027 4.365 4.340 -0.003 0.000 0.202 34 Q C 1.994 177.989 176.000 -0.009 0.000 0.970 34 Q CA 1.523 57.321 55.803 -0.009 0.000 0.855 34 Q CB -0.363 28.370 28.738 -0.009 0.000 0.911 34 Q HN 0.318 nan 8.270 nan 0.000 0.438 35 A N 0.383 123.199 122.820 -0.008 0.000 1.969 35 A HA -0.191 4.128 4.320 -0.003 0.000 0.218 35 A C 1.511 179.095 177.584 -0.000 0.000 1.169 35 A CA 1.667 53.700 52.037 -0.007 0.000 0.635 35 A CB -0.489 18.506 19.000 -0.009 0.000 0.810 35 A HN 0.301 nan 8.150 nan 0.000 0.445 36 D N -0.224 120.176 120.400 0.000 0.000 2.144 36 D HA -0.076 4.562 4.640 -0.003 0.000 0.200 36 D C 1.737 178.039 176.300 0.002 0.000 0.978 36 D CA 1.193 55.196 54.000 0.004 0.000 0.833 36 D CB -0.137 40.664 40.800 0.002 0.000 0.961 36 D HN 0.517 nan 8.370 nan 0.000 0.470 37 I N -0.274 120.292 120.570 -0.006 0.000 2.286 37 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 37 I C 2.339 178.445 176.117 -0.017 0.000 1.104 37 I CA 0.381 61.670 61.300 -0.018 0.000 1.397 37 I CB -0.154 37.833 38.000 -0.021 0.000 1.072 37 I HN 0.195 nan 8.210 nan 0.000 0.417 38 C N 1.056 120.353 119.300 -0.006 0.000 2.432 38 C HA -0.129 4.330 4.460 -0.003 0.000 0.282 38 C C 2.735 177.747 174.990 0.037 0.000 1.388 38 C CA 1.129 60.149 59.018 0.005 0.000 1.777 38 C CB -0.874 26.864 27.740 -0.003 0.000 1.882 38 C HN 0.489 nan 8.230 nan 0.000 0.520 39 E N 0.936 121.158 120.200 0.037 0.000 2.072 39 E HA -0.118 4.230 4.350 -0.003 0.000 0.191 39 E C 2.253 178.906 176.600 0.088 0.000 0.985 39 E CA 2.046 58.489 56.400 0.072 0.000 0.801 39 E CB -0.141 29.588 29.700 0.049 0.000 0.750 39 E HN 0.645 nan 8.360 nan 0.000 0.452 40 S N 0.113 115.838 115.700 0.041 0.000 2.387 40 S HA -0.087 4.382 4.470 -0.003 0.000 0.226 40 S C 1.725 176.312 174.600 -0.022 0.000 1.026 40 S CA 0.838 59.055 58.200 0.028 0.000 0.972 40 S CB -0.331 62.829 63.200 -0.067 0.000 0.814 40 S HN 0.294 nan 8.310 nan 0.000 0.477 41 L N 1.999 123.197 121.223 -0.041 0.000 2.017 41 L HA -0.122 4.217 4.340 -0.003 0.000 0.208 41 L C 2.257 179.169 176.870 0.069 0.000 1.073 41 L CA 1.968 56.789 54.840 -0.030 0.000 0.745 41 L CB -0.833 41.217 42.059 -0.015 0.000 0.894 41 L HN 0.452 nan 8.230 nan 0.000 0.432 42 H N -1.279 117.801 119.070 0.017 0.000 2.389 42 H HA -0.183 4.372 4.556 -0.002 0.000 0.299 42 H C 1.827 177.193 175.328 0.065 0.000 1.081 42 H CA 1.694 57.756 56.048 0.023 0.000 1.345 42 H CB 0.107 29.869 29.762 -0.001 0.000 1.393 42 H HN 0.582 nan 8.280 nan 0.000 0.520 43 D N -0.174 120.187 120.400 -0.065 0.000 2.092 43 D HA -0.203 4.435 4.640 -0.003 0.000 0.193 43 D C 1.902 178.189 176.300 -0.023 0.000 0.994 43 D CA 1.694 55.654 54.000 -0.066 0.000 0.828 43 D CB -0.249 40.615 40.800 0.107 0.000 0.963 43 D HN 0.428 nan 8.370 nan 0.000 0.450 44 H N -0.647 118.372 119.070 -0.085 0.000 2.423 44 H HA 0.237 4.792 4.556 -0.002 0.000 0.297 44 H C 1.932 177.231 175.328 -0.049 0.000 1.075 44 H CA 1.181 57.198 56.048 -0.052 0.000 1.342 44 H CB -0.435 29.314 29.762 -0.022 0.000 1.395 44 H HN 0.268 nan 8.280 nan 0.000 0.530 45 A N 0.296 123.151 122.820 0.058 0.000 1.897 45 A HA -0.176 4.142 4.320 -0.003 0.000 0.215 45 A C 2.061 179.651 177.584 0.010 0.000 1.181 45 A CA 1.771 53.830 52.037 0.036 0.000 0.620 45 A CB -0.485 18.538 19.000 0.039 0.000 0.821 45 A HN 0.469 nan 8.150 nan 0.000 0.443 46 D N -0.681 119.649 120.400 -0.117 0.000 2.117 46 D HA -0.153 4.486 4.640 -0.003 0.000 0.198 46 D C 1.839 178.138 176.300 -0.002 0.000 0.982 46 D CA 1.573 55.524 54.000 -0.081 0.000 0.828 46 D CB -0.078 40.560 40.800 -0.271 0.000 0.967 46 D HN 0.542 nan 8.370 nan 0.000 0.464 47 E N -0.752 119.413 120.200 -0.058 0.000 2.150 47 E HA -0.108 4.241 4.350 -0.003 0.000 0.193 47 E C 1.836 178.407 176.600 -0.049 0.000 0.985 47 E CA 0.459 56.816 56.400 -0.070 0.000 0.814 47 E CB -0.056 29.567 29.700 -0.128 0.000 0.752 47 E HN 0.271 nan 8.360 nan 0.000 0.466 48 L N -0.162 121.058 121.223 -0.004 0.000 2.044 48 L HA -0.141 4.197 4.340 -0.003 0.000 0.205 48 L C 2.111 178.995 176.870 0.024 0.000 1.075 48 L CA 1.662 56.509 54.840 0.012 0.000 0.747 48 L CB -0.702 41.392 42.059 0.058 0.000 0.903 48 L HN 0.167 nan 8.230 nan 0.000 0.435 49 Y N 0.773 121.057 120.300 -0.026 0.000 2.128 49 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 49 Y C 2.617 178.491 175.900 -0.043 0.000 1.154 49 Y CA 1.988 60.081 58.100 -0.012 0.000 1.149 49 Y CB -0.308 38.155 38.460 0.006 0.000 0.976 49 Y HN 0.171 nan 8.280 nan 0.000 0.505 50 R N -0.562 119.786 120.500 -0.253 0.000 2.152 50 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 50 R C 2.429 178.553 176.300 -0.293 0.000 1.117 50 R CA 1.307 57.215 56.100 -0.320 0.000 0.981 50 R CB -0.339 29.880 30.300 -0.135 0.000 0.870 50 R HN 0.257 nan 8.270 nan 0.000 0.451 51 S N 0.107 115.666 115.700 -0.236 0.000 2.371 51 S HA -0.110 4.358 4.470 -0.003 0.000 0.224 51 S C 2.052 176.425 174.600 -0.378 0.000 1.029 51 S CA 0.931 58.986 58.200 -0.241 0.000 0.978 51 S CB -0.072 63.024 63.200 -0.173 0.000 0.833 51 S HN 0.434 nan 8.310 nan 0.000 0.466 52 C N 1.084 120.135 119.300 -0.415 0.000 2.435 52 C HA 0.074 4.532 4.460 -0.003 0.000 0.279 52 C C 2.463 177.064 174.990 -0.648 0.000 1.321 52 C CA 0.173 58.783 59.018 -0.679 0.000 1.752 52 C CB -1.310 26.290 27.740 -0.235 0.000 1.959 52 C HN 0.497 nan 8.230 nan 0.000 0.500 53 L N 2.026 122.959 121.223 -0.484 0.000 2.005 53 L HA 0.010 4.349 4.340 -0.003 0.000 0.207 53 L C 2.581 179.289 176.870 -0.271 0.000 1.072 53 L CA 2.378 56.993 54.840 -0.375 0.000 0.744 53 L CB -0.922 40.817 42.059 -0.533 0.000 0.895 53 L HN 0.234 nan 8.230 nan 0.000 0.433 54 A N -0.973 121.677 122.820 -0.284 0.000 2.070 54 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 54 A C 2.506 179.969 177.584 -0.202 0.000 1.159 54 A CA 1.647 53.564 52.037 -0.201 0.000 0.656 54 A CB -0.556 18.338 19.000 -0.177 0.000 0.800 54 A HN 0.512 nan 8.150 nan 0.000 0.453 55 R N -2.103 118.191 120.500 -0.344 0.000 2.123 55 R HA 0.137 4.475 4.340 -0.003 0.000 0.209 55 R C 0.819 177.052 176.300 -0.112 0.000 1.078 55 R CA 0.574 56.483 56.100 -0.319 0.000 1.028 55 R CB -0.007 29.956 30.300 -0.562 0.000 0.939 55 R HN 0.424 nan 8.270 nan 0.000 0.463 56 F N -0.285 119.641 119.950 -0.039 0.000 2.562 56 F HA 0.394 4.919 4.527 -0.003 0.000 0.202 56 F C 1.598 177.383 175.800 -0.025 0.000 1.177 56 F CA -0.200 57.785 58.000 -0.025 0.000 0.937 56 F CB -1.276 37.715 39.000 -0.016 0.000 1.520 56 F HN -0.072 nan 8.300 nan 0.000 0.667 57 G N 0.000 108.935 108.800 0.225 0.000 5.446 57 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 57 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 57 G CA 0.000 45.163 45.100 0.105 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925