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 2ijh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARWIRSQTL TLLEKLNELD 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.867 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 T N -0.618 113.881 114.554 -0.091 0.000 2.748 2 T HA 0.217 4.571 4.350 0.006 0.000 0.304 2 T C 1.629 176.274 174.700 -0.091 0.000 1.041 2 T CA 0.555 62.604 62.100 -0.086 0.000 1.033 2 T CB 1.360 70.169 68.868 -0.098 0.000 0.995 2 T HN 0.701 nan 8.240 nan 0.000 0.536 3 K N 0.361 120.720 120.400 -0.069 0.000 2.032 3 K HA -0.228 4.095 4.320 0.006 0.000 0.209 3 K C 2.323 178.874 176.600 -0.080 0.000 1.048 3 K CA 1.877 58.128 56.287 -0.059 0.000 0.927 3 K CB -0.275 32.198 32.500 -0.045 0.000 0.712 3 K HN 0.653 nan 8.250 nan 0.000 0.441 4 Q N 0.866 120.606 119.800 -0.100 0.000 2.084 4 Q HA -0.151 4.192 4.340 0.006 0.000 0.202 4 Q C 1.847 177.733 176.000 -0.191 0.000 0.978 4 Q CA 1.957 57.689 55.803 -0.118 0.000 0.844 4 Q CB -0.093 28.578 28.738 -0.111 0.000 0.898 4 Q HN 0.452 nan 8.270 nan 0.000 0.426 5 E N 0.258 120.278 120.200 -0.300 0.000 2.077 5 E HA -0.160 4.194 4.350 0.006 0.000 0.193 5 E C 1.868 178.312 176.600 -0.261 0.000 0.989 5 E CA 0.833 56.903 56.400 -0.550 0.000 0.800 5 E CB 0.002 29.293 29.700 -0.683 0.000 0.746 5 E HN 0.186 nan 8.360 nan 0.000 0.452 6 K N 0.202 120.526 120.400 -0.126 0.000 2.057 6 K HA -0.067 4.256 4.320 0.006 0.000 0.206 6 K C 2.305 178.910 176.600 0.009 0.000 1.050 6 K CA 1.200 57.474 56.287 -0.021 0.000 0.935 6 K CB -0.358 32.134 32.500 -0.012 0.000 0.715 6 K HN 0.105 nan 8.250 nan 0.000 0.439 7 T N 1.422 115.963 114.554 -0.022 0.000 2.720 7 T HA -0.157 4.197 4.350 0.006 0.000 0.268 7 T C 1.963 176.679 174.700 0.028 0.000 1.037 7 T CA 1.569 63.665 62.100 -0.006 0.000 1.144 7 T CB -0.187 68.663 68.868 -0.030 0.000 0.864 7 T HN 0.329 nan 8.240 nan 0.000 0.444 8 A N 1.092 123.926 122.820 0.023 0.000 1.873 8 A HA 0.034 4.357 4.320 0.006 0.000 0.215 8 A C 2.237 179.942 177.584 0.202 0.000 1.186 8 A CA 1.184 53.283 52.037 0.103 0.000 0.616 8 A CB -0.814 18.255 19.000 0.115 0.000 0.823 8 A HN 0.401 nan 8.150 nan 0.000 0.442 9 L N 0.395 121.762 121.223 0.239 0.000 2.046 9 L HA -0.164 4.179 4.340 0.006 0.000 0.208 9 L C 1.731 178.775 176.870 0.290 0.000 1.077 9 L CA 2.224 57.254 54.840 0.317 0.000 0.747 9 L CB -0.703 41.539 42.059 0.306 0.000 0.896 9 L HN 0.326 nan 8.230 nan 0.000 0.432 10 N N -0.978 117.838 118.700 0.194 0.000 2.270 10 N HA -0.166 4.578 4.740 0.006 0.000 0.181 10 N C 1.813 177.427 175.510 0.173 0.000 1.016 10 N CA 1.590 54.739 53.050 0.164 0.000 0.870 10 N CB -0.323 38.227 38.487 0.105 0.000 0.979 10 N HN 0.452 nan 8.380 nan 0.000 0.431 11 M N 0.420 120.110 119.600 0.151 0.000 2.132 11 M HA -0.055 4.428 4.480 0.006 0.000 0.263 11 M C 1.861 178.297 176.300 0.226 0.000 1.065 11 M CA 1.297 56.692 55.300 0.158 0.000 1.122 11 M CB 0.004 32.653 32.600 0.081 0.000 1.365 11 M HN 0.155 nan 8.290 nan 0.000 0.411 12 A N 0.440 123.393 122.820 0.221 0.000 1.908 12 A HA -0.234 4.090 4.320 0.006 0.000 0.218 12 A C 2.172 179.848 177.584 0.153 0.000 1.181 12 A CA 1.995 54.169 52.037 0.229 0.000 0.627 12 A CB -0.827 18.348 19.000 0.292 0.000 0.818 12 A HN 0.603 nan 8.150 nan 0.000 0.445 13 R N -1.915 118.634 120.500 0.082 0.000 2.073 13 R HA -0.221 4.123 4.340 0.006 0.000 0.234 13 R C 2.035 178.285 176.300 -0.083 0.000 1.134 13 R CA 1.897 57.826 56.100 -0.285 0.000 0.952 13 R CB -0.416 29.709 30.300 -0.293 0.000 0.850 13 R HN 0.743 nan 8.270 nan 0.000 0.433 14 W N 0.998 122.251 121.300 -0.079 0.000 2.358 14 W HA -0.148 4.514 4.660 0.004 0.000 0.303 14 W C 1.658 178.157 176.519 -0.032 0.000 1.208 14 W CA 1.491 58.809 57.345 -0.046 0.000 1.274 14 W CB -0.192 29.257 29.460 -0.018 0.000 1.138 14 W HN 0.037 nan 8.180 nan 0.000 0.515 15 I N 0.212 120.932 120.570 0.251 0.000 2.252 15 I HA -0.295 3.879 4.170 0.006 0.000 0.245 15 I C 2.699 178.751 176.117 -0.107 0.000 1.102 15 I CA 1.638 62.996 61.300 0.097 0.000 1.385 15 I CB -0.717 37.401 38.000 0.198 0.000 1.064 15 I HN -0.019 nan 8.210 nan 0.000 0.414 16 R N 0.516 120.967 120.500 -0.081 0.000 2.083 16 R HA -0.215 4.129 4.340 0.006 0.000 0.237 16 R C 2.527 178.779 176.300 -0.080 0.000 1.137 16 R CA 2.048 58.096 56.100 -0.086 0.000 0.951 16 R CB -0.274 29.936 30.300 -0.149 0.000 0.851 16 R HN 0.218 nan 8.270 nan 0.000 0.434 17 S N -0.153 115.418 115.700 -0.215 0.000 2.368 17 S HA -0.195 4.278 4.470 0.006 0.000 0.225 17 S C 1.906 176.286 174.600 -0.367 0.000 1.030 17 S CA 1.512 59.556 58.200 -0.261 0.000 0.999 17 S CB -0.154 62.864 63.200 -0.304 0.000 0.844 17 S HN 0.376 nan 8.310 nan 0.000 0.459 18 Q N 0.786 120.204 119.800 -0.636 0.000 2.124 18 Q HA -0.070 4.274 4.340 0.006 0.000 0.202 18 Q C 2.288 178.098 176.000 -0.316 0.000 0.977 18 Q CA 2.308 57.719 55.803 -0.653 0.000 0.850 18 Q CB -0.928 27.123 28.738 -1.145 0.000 0.901 18 Q HN 0.823 nan 8.270 nan 0.000 0.429 19 T N -1.815 112.622 114.554 -0.196 0.000 2.867 19 T HA -0.133 4.220 4.350 0.006 0.000 0.268 19 T C 1.694 176.353 174.700 -0.069 0.000 1.057 19 T CA 1.055 63.119 62.100 -0.059 0.000 1.136 19 T CB -0.354 68.543 68.868 0.048 0.000 0.874 19 T HN 0.216 nan 8.240 nan 0.000 0.466 20 L N 1.716 122.875 121.223 -0.107 0.000 2.046 20 L HA 0.027 4.371 4.340 0.006 0.000 0.208 20 L C 2.686 179.441 176.870 -0.192 0.000 1.077 20 L CA 1.920 56.600 54.840 -0.266 0.000 0.747 20 L CB -1.228 40.652 42.059 -0.299 0.000 0.896 20 L HN 0.271 nan 8.230 nan 0.000 0.432 21 T N -0.362 114.088 114.554 -0.173 0.000 2.746 21 T HA -0.180 4.174 4.350 0.006 0.000 0.267 21 T C 1.774 176.407 174.700 -0.110 0.000 1.039 21 T CA 1.617 63.632 62.100 -0.142 0.000 1.142 21 T CB -0.377 68.397 68.868 -0.157 0.000 0.866 21 T HN 0.255 nan 8.240 nan 0.000 0.444 22 L N 1.254 122.412 121.223 -0.109 0.000 2.046 22 L HA 0.055 4.398 4.340 0.006 0.000 0.208 22 L C 2.158 178.990 176.870 -0.063 0.000 1.077 22 L CA 1.432 56.229 54.840 -0.073 0.000 0.747 22 L CB -0.968 41.055 42.059 -0.060 0.000 0.896 22 L HN 0.192 nan 8.230 nan 0.000 0.432 23 L N -0.186 120.990 121.223 -0.079 0.000 2.012 23 L HA -0.196 4.148 4.340 0.006 0.000 0.210 23 L C 2.443 179.270 176.870 -0.071 0.000 1.073 23 L CA 1.852 56.648 54.840 -0.073 0.000 0.748 23 L CB -0.903 41.093 42.059 -0.106 0.000 0.891 23 L HN 0.372 nan 8.230 nan 0.000 0.431 24 E N 0.247 120.395 120.200 -0.086 0.000 2.077 24 E HA -0.250 4.104 4.350 0.006 0.000 0.193 24 E C 2.136 178.706 176.600 -0.050 0.000 0.989 24 E CA 1.524 57.882 56.400 -0.070 0.000 0.800 24 E CB -0.429 29.226 29.700 -0.076 0.000 0.746 24 E HN 0.607 nan 8.360 nan 0.000 0.452 25 K N 0.618 120.989 120.400 -0.048 0.000 2.057 25 K HA -0.060 4.264 4.320 0.006 0.000 0.207 25 K C 2.432 179.016 176.600 -0.027 0.000 1.049 25 K CA 0.933 57.199 56.287 -0.034 0.000 0.931 25 K CB -0.225 32.257 32.500 -0.031 0.000 0.714 25 K HN 0.077 nan 8.250 nan 0.000 0.440 26 L N 1.160 122.366 121.223 -0.029 0.000 2.093 26 L HA -0.174 4.170 4.340 0.006 0.000 0.208 26 L C 1.972 178.830 176.870 -0.021 0.000 1.085 26 L CA 0.804 55.631 54.840 -0.021 0.000 0.755 26 L CB -0.480 41.568 42.059 -0.019 0.000 0.904 26 L HN 0.198 nan 8.230 nan 0.000 0.435 27 N N -0.134 118.550 118.700 -0.027 0.000 2.120 27 N HA -0.174 4.570 4.740 0.006 0.000 0.188 27 N C 1.765 177.262 175.510 -0.021 0.000 1.024 27 N CA 1.054 54.089 53.050 -0.025 0.000 0.852 27 N CB -0.169 38.299 38.487 -0.032 0.000 1.003 27 N HN 0.279 nan 8.380 nan 0.000 0.424 28 E N 0.702 120.889 120.200 -0.023 0.000 2.153 28 E HA -0.053 4.300 4.350 0.006 0.000 0.194 28 E C 1.911 178.503 176.600 -0.014 0.000 0.988 28 E CA 0.388 56.776 56.400 -0.019 0.000 0.811 28 E CB -0.145 29.543 29.700 -0.020 0.000 0.746 28 E HN 0.418 nan 8.360 nan 0.000 0.466 29 L N 0.186 121.401 121.223 -0.014 0.000 2.554 29 L HA -0.027 4.316 4.340 0.006 0.000 0.226 29 L C 0.378 177.243 176.870 -0.009 0.000 1.137 29 L CA 0.099 54.933 54.840 -0.010 0.000 0.863 29 L CB -0.045 42.008 42.059 -0.009 0.000 0.985 29 L HN 0.035 nan 8.230 nan 0.000 0.451 30 D N 0.471 120.864 120.400 -0.010 0.000 2.837 30 D HA -0.208 4.436 4.640 0.006 0.000 0.230 30 D C 0.387 176.683 176.300 -0.007 0.000 1.152 30 D CA 0.764 54.759 54.000 -0.009 0.000 0.736 30 D CB -0.368 40.427 40.800 -0.008 0.000 1.084 30 D HN 0.326 nan 8.370 nan 0.000 0.429 31 A N 0.571 123.386 122.820 -0.007 0.000 2.923 31 A HA 0.319 4.643 4.320 0.006 0.000 0.306 31 A C 1.268 178.849 177.584 -0.004 0.000 1.542 31 A CA -0.228 51.806 52.037 -0.005 0.000 1.225 31 A CB 0.352 19.349 19.000 -0.004 0.000 1.147 31 A HN 0.148 nan 8.150 nan 0.000 0.542 32 D N 0.916 121.314 120.400 -0.004 0.000 2.092 32 D HA -0.206 4.438 4.640 0.006 0.000 0.193 32 D C 1.705 178.004 176.300 -0.001 0.000 0.994 32 D CA 1.958 55.956 54.000 -0.003 0.000 0.828 32 D CB 0.033 40.832 40.800 -0.003 0.000 0.963 32 D HN 0.809 nan 8.370 nan 0.000 0.450 33 E N -0.203 119.997 120.200 0.001 0.000 2.077 33 E HA -0.216 4.138 4.350 0.006 0.000 0.193 33 E C 1.946 178.549 176.600 0.005 0.000 0.989 33 E CA 1.039 57.441 56.400 0.003 0.000 0.800 33 E CB 0.154 29.856 29.700 0.004 0.000 0.746 33 E HN 0.120 nan 8.360 nan 0.000 0.452 34 Q N -0.002 119.801 119.800 0.003 0.000 2.079 34 Q HA -0.025 4.318 4.340 0.006 0.000 0.200 34 Q C 1.942 177.944 176.000 0.003 0.000 0.974 34 Q CA 1.560 57.366 55.803 0.005 0.000 0.840 34 Q CB -0.269 28.471 28.738 0.003 0.000 0.898 34 Q HN 0.357 nan 8.270 nan 0.000 0.430 35 A N 0.947 123.767 122.820 -0.001 0.000 1.902 35 A HA -0.223 4.101 4.320 0.006 0.000 0.217 35 A C 1.560 179.144 177.584 0.001 0.000 1.181 35 A CA 1.816 53.850 52.037 -0.006 0.000 0.623 35 A CB -0.582 18.412 19.000 -0.011 0.000 0.818 35 A HN 0.258 nan 8.150 nan 0.000 0.443 36 D N 0.128 120.531 120.400 0.004 0.000 2.117 36 D HA -0.123 4.520 4.640 0.006 0.000 0.197 36 D C 1.826 178.137 176.300 0.018 0.000 0.987 36 D CA 1.239 55.245 54.000 0.009 0.000 0.829 36 D CB -0.376 40.429 40.800 0.007 0.000 0.961 36 D HN 0.540 nan 8.370 nan 0.000 0.460 37 I N 0.176 120.758 120.570 0.019 0.000 2.226 37 I HA -0.257 3.916 4.170 0.006 0.000 0.245 37 I C 2.645 178.785 176.117 0.037 0.000 1.100 37 I CA 0.564 61.881 61.300 0.028 0.000 1.374 37 I CB -0.220 37.795 38.000 0.025 0.000 1.057 37 I HN 0.108 nan 8.210 nan 0.000 0.413 38 C N 1.016 120.333 119.300 0.029 0.000 2.425 38 C HA -0.178 4.285 4.460 0.006 0.000 0.277 38 C C 2.848 177.873 174.990 0.058 0.000 1.280 38 C CA 1.464 60.502 59.018 0.034 0.000 1.744 38 C CB -0.999 26.747 27.740 0.010 0.000 1.989 38 C HN 0.546 nan 8.230 nan 0.000 0.491 39 E N -0.220 120.007 120.200 0.046 0.000 2.051 39 E HA -0.203 4.151 4.350 0.006 0.000 0.192 39 E C 2.256 178.917 176.600 0.102 0.000 0.991 39 E CA 1.530 57.970 56.400 0.066 0.000 0.799 39 E CB -0.332 29.389 29.700 0.035 0.000 0.748 39 E HN 0.628 nan 8.360 nan 0.000 0.449 40 S N -0.060 115.683 115.700 0.071 0.000 2.368 40 S HA -0.152 4.322 4.470 0.006 0.000 0.225 40 S C 2.001 176.662 174.600 0.102 0.000 1.030 40 S CA 1.027 59.266 58.200 0.065 0.000 0.999 40 S CB -0.313 62.913 63.200 0.044 0.000 0.844 40 S HN 0.341 nan 8.310 nan 0.000 0.459 41 L N 2.118 123.405 121.223 0.108 0.000 2.017 41 L HA -0.097 4.247 4.340 0.006 0.000 0.208 41 L C 2.398 179.333 176.870 0.109 0.000 1.073 41 L CA 2.460 57.369 54.840 0.115 0.000 0.745 41 L CB -1.061 41.043 42.059 0.075 0.000 0.894 41 L HN 0.558 nan 8.230 nan 0.000 0.432 42 H N -0.762 118.324 119.070 0.027 0.000 2.352 42 H HA -0.180 4.379 4.556 0.005 0.000 0.299 42 H C 1.521 176.873 175.328 0.040 0.000 1.097 42 H CA 2.015 58.069 56.048 0.010 0.000 1.311 42 H CB 0.108 29.862 29.762 -0.014 0.000 1.377 42 H HN 0.413 nan 8.280 nan 0.000 0.504 43 D N -0.531 119.849 120.400 -0.034 0.000 2.144 43 D HA -0.138 4.505 4.640 0.006 0.000 0.199 43 D C 2.137 178.431 176.300 -0.011 0.000 0.984 43 D CA 0.955 54.911 54.000 -0.073 0.000 0.834 43 D CB -0.593 40.217 40.800 0.016 0.000 0.955 43 D HN 0.639 nan 8.370 nan 0.000 0.465 44 H N 0.046 119.076 119.070 -0.066 0.000 2.389 44 H HA -0.006 4.553 4.556 0.005 0.000 0.299 44 H C 1.967 177.266 175.328 -0.048 0.000 1.081 44 H CA 1.053 57.076 56.048 -0.040 0.000 1.345 44 H CB 0.346 30.100 29.762 -0.015 0.000 1.393 44 H HN 0.095 nan 8.280 nan 0.000 0.520 45 A N 0.355 123.178 122.820 0.005 0.000 1.930 45 A HA -0.184 4.139 4.320 0.006 0.000 0.217 45 A C 2.019 179.586 177.584 -0.028 0.000 1.175 45 A CA 1.729 53.739 52.037 -0.045 0.000 0.627 45 A CB -0.436 18.525 19.000 -0.066 0.000 0.815 45 A HN 0.584 nan 8.150 nan 0.000 0.443 46 D N -0.354 119.973 120.400 -0.121 0.000 2.117 46 D HA -0.218 4.426 4.640 0.006 0.000 0.197 46 D C 1.922 178.249 176.300 0.044 0.000 0.987 46 D CA 1.631 55.600 54.000 -0.052 0.000 0.829 46 D CB -0.186 40.509 40.800 -0.175 0.000 0.961 46 D HN 0.619 nan 8.370 nan 0.000 0.460 47 E N -0.690 119.529 120.200 0.032 0.000 2.058 47 E HA -0.213 4.141 4.350 0.006 0.000 0.194 47 E C 2.154 178.777 176.600 0.039 0.000 0.997 47 E CA 0.867 57.292 56.400 0.041 0.000 0.801 47 E CB -0.259 29.485 29.700 0.073 0.000 0.746 47 E HN 0.304 nan 8.360 nan 0.000 0.450 48 L N 0.577 121.838 121.223 0.064 0.000 2.012 48 L HA -0.210 4.134 4.340 0.006 0.000 0.210 48 L C 2.350 179.251 176.870 0.051 0.000 1.073 48 L CA 2.037 56.901 54.840 0.040 0.000 0.748 48 L CB -1.017 41.058 42.059 0.028 0.000 0.891 48 L HN 0.320 nan 8.230 nan 0.000 0.431 49 Y N 0.464 120.749 120.300 -0.024 0.000 2.165 49 Y HA -0.262 4.291 4.550 0.005 0.000 0.286 49 Y C 2.663 178.546 175.900 -0.029 0.000 1.155 49 Y CA 2.032 60.125 58.100 -0.011 0.000 1.164 49 Y CB -0.284 38.173 38.460 -0.005 0.000 0.978 49 Y HN 0.173 nan 8.280 nan 0.000 0.513 50 R N -0.915 119.468 120.500 -0.196 0.000 2.090 50 R HA -0.117 4.227 4.340 0.006 0.000 0.228 50 R C 2.723 178.880 176.300 -0.237 0.000 1.110 50 R CA 1.177 57.117 56.100 -0.266 0.000 0.973 50 R CB -0.561 29.677 30.300 -0.102 0.000 0.869 50 R HN 0.285 nan 8.270 nan 0.000 0.440 51 S N 0.182 115.779 115.700 -0.172 0.000 2.368 51 S HA -0.169 4.305 4.470 0.006 0.000 0.225 51 S C 2.077 176.491 174.600 -0.311 0.000 1.030 51 S CA 1.256 59.344 58.200 -0.187 0.000 0.999 51 S CB -0.224 62.901 63.200 -0.125 0.000 0.844 51 S HN 0.462 nan 8.310 nan 0.000 0.459 52 C N 0.864 119.961 119.300 -0.339 0.000 2.429 52 C HA 0.031 4.494 4.460 0.006 0.000 0.277 52 C C 2.490 177.192 174.990 -0.480 0.000 1.262 52 C CA 0.762 59.455 59.018 -0.542 0.000 1.733 52 C CB -1.486 26.133 27.740 -0.201 0.000 2.010 52 C HN 0.629 nan 8.230 nan 0.000 0.483 53 L N 1.665 122.653 121.223 -0.391 0.000 2.046 53 L HA -0.062 4.282 4.340 0.006 0.000 0.208 53 L C 2.578 179.318 176.870 -0.216 0.000 1.077 53 L CA 2.326 56.973 54.840 -0.322 0.000 0.747 53 L CB -0.805 40.938 42.059 -0.528 0.000 0.896 53 L HN 0.283 nan 8.230 nan 0.000 0.432 54 A N -0.744 121.940 122.820 -0.227 0.000 1.969 54 A HA -0.199 4.125 4.320 0.006 0.000 0.218 54 A C 2.493 179.987 177.584 -0.149 0.000 1.169 54 A CA 1.598 53.542 52.037 -0.154 0.000 0.635 54 A CB -0.539 18.379 19.000 -0.136 0.000 0.810 54 A HN 0.506 nan 8.150 nan 0.000 0.445 55 R N -1.625 118.720 120.500 -0.257 0.000 2.057 55 R HA -0.042 4.301 4.340 0.006 0.000 0.229 55 R C 1.573 177.829 176.300 -0.073 0.000 1.136 55 R CA 1.783 57.733 56.100 -0.250 0.000 0.952 55 R CB -0.334 29.662 30.300 -0.506 0.000 0.848 55 R HN 0.399 nan 8.270 nan 0.000 0.430 56 F N 0.078 120.006 119.950 -0.037 0.000 2.387 56 F HA 0.371 4.900 4.527 0.004 0.000 0.294 56 F C 1.418 177.203 175.800 -0.025 0.000 1.093 56 F CA 0.761 58.746 58.000 -0.025 0.000 1.420 56 F CB -0.531 38.458 39.000 -0.018 0.000 1.086 56 F HN 0.405 nan 8.300 nan 0.000 0.531 57 G N 0.000 108.870 108.800 0.117 0.000 5.446 57 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 57 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 57 G CA 0.000 45.136 45.100 0.060 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925