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_B 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 T N -1.103 113.423 114.554 -0.047 0.000 2.748 2 T HA 0.273 4.623 4.350 0.000 0.000 0.304 2 T C 1.375 176.027 174.700 -0.079 0.000 1.041 2 T CA 0.542 62.607 62.100 -0.059 0.000 1.033 2 T CB 1.098 69.922 68.868 -0.072 0.000 0.995 2 T HN 0.594 nan 8.240 nan 0.000 0.536 3 K N 0.659 121.024 120.400 -0.058 0.000 2.063 3 K HA -0.199 4.122 4.320 0.000 0.000 0.208 3 K C 2.575 179.126 176.600 -0.081 0.000 1.048 3 K CA 1.814 58.068 56.287 -0.054 0.000 0.928 3 K CB -0.255 32.224 32.500 -0.036 0.000 0.713 3 K HN 0.566 nan 8.250 nan 0.000 0.442 4 Q N 0.968 120.707 119.800 -0.101 0.000 2.084 4 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 4 Q C 1.810 177.671 176.000 -0.232 0.000 0.978 4 Q CA 1.509 57.236 55.803 -0.127 0.000 0.844 4 Q CB -0.083 28.589 28.738 -0.110 0.000 0.898 4 Q HN 0.366 nan 8.270 nan 0.000 0.426 5 E N 0.135 120.124 120.200 -0.351 0.000 2.077 5 E HA -0.169 4.181 4.350 0.000 0.000 0.193 5 E C 1.788 178.131 176.600 -0.430 0.000 0.989 5 E CA 0.839 56.801 56.400 -0.731 0.000 0.800 5 E CB 0.055 29.284 29.700 -0.786 0.000 0.746 5 E HN 0.112 nan 8.360 nan 0.000 0.452 6 K N 0.214 120.507 120.400 -0.179 0.000 2.097 6 K HA -0.074 4.246 4.320 0.000 0.000 0.206 6 K C 2.228 178.823 176.600 -0.009 0.000 1.049 6 K CA 1.177 57.438 56.287 -0.042 0.000 0.933 6 K CB -0.747 31.744 32.500 -0.014 0.000 0.717 6 K HN 0.115 nan 8.250 nan 0.000 0.442 7 T N 1.429 115.962 114.554 -0.036 0.000 2.746 7 T HA -0.124 4.226 4.350 0.000 0.000 0.267 7 T C 1.950 176.676 174.700 0.043 0.000 1.039 7 T CA 1.526 63.632 62.100 0.009 0.000 1.142 7 T CB -0.239 68.628 68.868 -0.002 0.000 0.866 7 T HN 0.330 nan 8.240 nan 0.000 0.444 8 A N 1.362 124.175 122.820 -0.013 0.000 1.908 8 A HA -0.047 4.274 4.320 0.000 0.000 0.218 8 A C 2.256 179.944 177.584 0.173 0.000 1.181 8 A CA 1.494 53.564 52.037 0.054 0.000 0.627 8 A CB -0.840 18.148 19.000 -0.019 0.000 0.818 8 A HN 0.429 nan 8.150 nan 0.000 0.445 9 L N 0.373 121.716 121.223 0.201 0.000 2.046 9 L HA -0.160 4.180 4.340 0.000 0.000 0.208 9 L C 1.793 178.837 176.870 0.290 0.000 1.077 9 L CA 2.349 57.369 54.840 0.300 0.000 0.747 9 L CB -0.782 41.454 42.059 0.295 0.000 0.896 9 L HN 0.324 nan 8.230 nan 0.000 0.432 10 N N -0.438 118.386 118.700 0.206 0.000 2.104 10 N HA -0.244 4.496 4.740 0.000 0.000 0.190 10 N C 1.870 177.530 175.510 0.250 0.000 1.024 10 N CA 2.014 55.176 53.050 0.186 0.000 0.853 10 N CB -0.426 38.124 38.487 0.106 0.000 1.008 10 N HN 0.497 nan 8.380 nan 0.000 0.424 11 M N 0.459 120.216 119.600 0.261 0.000 2.132 11 M HA -0.027 4.453 4.480 0.000 0.000 0.263 11 M C 1.905 178.347 176.300 0.237 0.000 1.065 11 M CA 1.242 56.728 55.300 0.310 0.000 1.122 11 M CB 0.008 32.736 32.600 0.214 0.000 1.365 11 M HN 0.154 nan 8.290 nan 0.000 0.411 12 A N 0.501 123.457 122.820 0.227 0.000 1.908 12 A HA -0.243 4.077 4.320 0.000 0.000 0.218 12 A C 2.154 179.864 177.584 0.210 0.000 1.181 12 A CA 2.097 54.268 52.037 0.224 0.000 0.627 12 A CB -0.811 18.367 19.000 0.296 0.000 0.818 12 A HN 0.620 nan 8.150 nan 0.000 0.445 13 R N -1.888 118.738 120.500 0.210 0.000 2.081 13 R HA -0.194 4.146 4.340 0.000 0.000 0.235 13 R C 2.018 178.367 176.300 0.083 0.000 1.131 13 R CA 1.760 57.811 56.100 -0.082 0.000 0.960 13 R CB -0.392 29.845 30.300 -0.104 0.000 0.856 13 R HN 0.721 nan 8.270 nan 0.000 0.436 14 W N 1.319 122.602 121.300 -0.029 0.000 2.355 14 W HA -0.105 4.555 4.660 0.000 0.000 0.309 14 W C 1.571 178.084 176.519 -0.009 0.000 1.206 14 W CA 1.080 58.414 57.345 -0.018 0.000 1.284 14 W CB -0.675 28.785 29.460 0.001 0.000 1.145 14 W HN 0.073 nan 8.180 nan 0.000 0.502 15 I N 0.407 121.016 120.570 0.065 0.000 2.179 15 I HA -0.337 3.834 4.170 0.000 0.000 0.242 15 I C 2.782 178.905 176.117 0.010 0.000 1.088 15 I CA 1.880 63.131 61.300 -0.081 0.000 1.357 15 I CB -0.711 37.237 38.000 -0.087 0.000 1.051 15 I HN -0.068 nan 8.210 nan 0.000 0.409 16 R N 0.803 121.331 120.500 0.047 0.000 2.083 16 R HA -0.183 4.157 4.340 0.000 0.000 0.237 16 R C 2.440 178.829 176.300 0.149 0.000 1.137 16 R CA 2.123 58.271 56.100 0.080 0.000 0.951 16 R CB -0.164 30.132 30.300 -0.006 0.000 0.851 16 R HN 0.233 nan 8.270 nan 0.000 0.434 17 S N 0.528 116.290 115.700 0.103 0.000 2.370 17 S HA -0.215 4.255 4.470 0.000 0.000 0.226 17 S C 1.777 176.432 174.600 0.092 0.000 1.033 17 S CA 1.543 59.803 58.200 0.100 0.000 1.011 17 S CB -0.291 62.982 63.200 0.121 0.000 0.852 17 S HN 0.349 nan 8.310 nan 0.000 0.457 18 Q N 1.146 121.002 119.800 0.093 0.000 2.167 18 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 18 Q C 2.275 178.289 176.000 0.022 0.000 0.970 18 Q CA 1.953 57.783 55.803 0.045 0.000 0.855 18 Q CB -0.815 27.895 28.738 -0.045 0.000 0.911 18 Q HN 0.745 nan 8.270 nan 0.000 0.438 19 T N -1.813 112.767 114.554 0.043 0.000 2.803 19 T HA -0.145 4.206 4.350 0.000 0.000 0.269 19 T C 1.738 176.447 174.700 0.014 0.000 1.052 19 T CA 1.355 63.486 62.100 0.053 0.000 1.136 19 T CB -0.379 68.567 68.868 0.129 0.000 0.864 19 T HN 0.289 nan 8.240 nan 0.000 0.467 20 L N 0.735 121.942 121.223 -0.027 0.000 2.109 20 L HA -0.025 4.315 4.340 0.000 0.000 0.207 20 L C 3.173 180.011 176.870 -0.054 0.000 1.086 20 L CA 1.355 56.128 54.840 -0.112 0.000 0.760 20 L CB -1.170 40.771 42.059 -0.196 0.000 0.910 20 L HN 0.306 nan 8.230 nan 0.000 0.437 21 T N 0.580 115.124 114.554 -0.016 0.000 2.684 21 T HA -0.228 4.123 4.350 0.000 0.000 0.267 21 T C 1.836 176.533 174.700 -0.005 0.000 1.036 21 T CA 1.589 63.688 62.100 -0.002 0.000 1.148 21 T CB -0.295 68.586 68.868 0.022 0.000 0.863 21 T HN 0.113 nan 8.240 nan 0.000 0.436 22 L N 0.923 122.144 121.223 -0.004 0.000 2.093 22 L HA 0.109 4.449 4.340 0.000 0.000 0.208 22 L C 2.140 179.006 176.870 -0.007 0.000 1.085 22 L CA 1.301 56.139 54.840 -0.004 0.000 0.755 22 L CB -0.953 41.104 42.059 -0.003 0.000 0.904 22 L HN 0.162 nan 8.230 nan 0.000 0.435 23 L N -0.214 121.001 121.223 -0.014 0.000 2.042 23 L HA -0.217 4.123 4.340 0.000 0.000 0.210 23 L C 2.533 179.391 176.870 -0.019 0.000 1.076 23 L CA 2.018 56.847 54.840 -0.018 0.000 0.749 23 L CB -0.938 41.098 42.059 -0.037 0.000 0.893 23 L HN 0.454 nan 8.230 nan 0.000 0.432 24 E N -0.113 120.073 120.200 -0.024 0.000 2.106 24 E HA -0.230 4.120 4.350 0.000 0.000 0.192 24 E C 2.126 178.719 176.600 -0.011 0.000 0.984 24 E CA 1.230 57.618 56.400 -0.019 0.000 0.806 24 E CB 0.036 29.724 29.700 -0.021 0.000 0.750 24 E HN 0.572 nan 8.360 nan 0.000 0.458 25 K N 0.142 120.537 120.400 -0.008 0.000 2.097 25 K HA -0.054 4.266 4.320 0.000 0.000 0.205 25 K C 2.387 178.985 176.600 -0.003 0.000 1.050 25 K CA 0.899 57.184 56.287 -0.004 0.000 0.938 25 K CB -0.073 32.426 32.500 -0.002 0.000 0.718 25 K HN 0.151 nan 8.250 nan 0.000 0.442 26 L N 1.170 122.391 121.223 -0.004 0.000 2.141 26 L HA -0.158 4.182 4.340 0.000 0.000 0.209 26 L C 1.848 178.716 176.870 -0.002 0.000 1.094 26 L CA 0.704 55.542 54.840 -0.002 0.000 0.763 26 L CB -0.414 41.645 42.059 -0.001 0.000 0.908 26 L HN 0.193 nan 8.230 nan 0.000 0.437 27 N N 0.293 118.990 118.700 -0.005 0.000 2.142 27 N HA -0.176 4.564 4.740 0.000 0.000 0.186 27 N C 1.707 177.215 175.510 -0.004 0.000 1.023 27 N CA 1.195 54.242 53.050 -0.005 0.000 0.852 27 N CB -0.131 38.352 38.487 -0.008 0.000 0.998 27 N HN 0.410 nan 8.380 nan 0.000 0.424 28 E N 0.462 120.660 120.200 -0.004 0.000 2.153 28 E HA -0.070 4.281 4.350 0.000 0.000 0.194 28 E C 1.578 178.177 176.600 -0.002 0.000 0.988 28 E CA 0.548 56.947 56.400 -0.003 0.000 0.811 28 E CB -0.078 29.621 29.700 -0.003 0.000 0.746 28 E HN 0.318 nan 8.360 nan 0.000 0.466 29 L N 0.825 122.047 121.223 -0.002 0.000 2.554 29 L HA -0.050 4.290 4.340 0.000 0.000 0.226 29 L C -0.133 176.737 176.870 -0.001 0.000 1.137 29 L CA 0.065 54.904 54.840 -0.001 0.000 0.863 29 L CB -0.079 41.979 42.059 -0.001 0.000 0.985 29 L HN 0.062 nan 8.230 nan 0.000 0.451 30 D N 0.149 120.549 120.400 -0.001 0.000 2.751 30 D HA -0.195 4.445 4.640 0.000 0.000 0.233 30 D C 0.500 176.800 176.300 0.000 0.000 1.149 30 D CA 0.985 54.984 54.000 -0.000 0.000 0.682 30 D CB -0.810 39.990 40.800 -0.000 0.000 1.068 30 D HN 0.364 nan 8.370 nan 0.000 0.429 31 A N 0.575 123.395 122.820 0.000 0.000 3.015 31 A HA 0.267 4.588 4.320 0.000 0.000 0.293 31 A C 1.172 178.758 177.584 0.002 0.000 1.572 31 A CA -0.425 51.613 52.037 0.001 0.000 1.274 31 A CB 0.348 19.349 19.000 0.001 0.000 1.156 31 A HN -0.092 nan 8.150 nan 0.000 0.562 32 D N 0.708 121.109 120.400 0.002 0.000 2.097 32 D HA -0.177 4.463 4.640 0.000 0.000 0.197 32 D C 1.722 178.025 176.300 0.005 0.000 0.984 32 D CA 1.699 55.701 54.000 0.003 0.000 0.826 32 D CB -0.055 40.746 40.800 0.003 0.000 0.973 32 D HN 0.802 nan 8.370 nan 0.000 0.460 33 E N 0.063 120.266 120.200 0.005 0.000 2.070 33 E HA -0.273 4.077 4.350 0.000 0.000 0.197 33 E C 1.852 178.456 176.600 0.008 0.000 1.004 33 E CA 1.343 57.747 56.400 0.006 0.000 0.805 33 E CB 0.149 29.852 29.700 0.005 0.000 0.744 33 E HN 0.104 nan 8.360 nan 0.000 0.451 34 Q N -0.033 119.771 119.800 0.007 0.000 2.123 34 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 34 Q C 1.939 177.945 176.000 0.010 0.000 0.966 34 Q CA 1.496 57.303 55.803 0.008 0.000 0.845 34 Q CB -0.332 28.409 28.738 0.005 0.000 0.907 34 Q HN 0.389 nan 8.270 nan 0.000 0.439 35 A N 1.022 123.847 122.820 0.008 0.000 1.908 35 A HA -0.242 4.079 4.320 0.000 0.000 0.218 35 A C 1.605 179.198 177.584 0.015 0.000 1.181 35 A CA 1.877 53.919 52.037 0.009 0.000 0.627 35 A CB -0.674 18.329 19.000 0.004 0.000 0.818 35 A HN 0.264 nan 8.150 nan 0.000 0.445 36 D N 0.038 120.446 120.400 0.014 0.000 2.104 36 D HA -0.143 4.497 4.640 0.000 0.000 0.194 36 D C 1.791 178.106 176.300 0.024 0.000 0.994 36 D CA 1.355 55.366 54.000 0.017 0.000 0.830 36 D CB -0.372 40.436 40.800 0.013 0.000 0.959 36 D HN 0.539 nan 8.370 nan 0.000 0.452 37 I N 0.069 120.652 120.570 0.023 0.000 2.252 37 I HA -0.246 3.924 4.170 0.000 0.000 0.245 37 I C 2.634 178.776 176.117 0.041 0.000 1.102 37 I CA 0.564 61.881 61.300 0.029 0.000 1.385 37 I CB -0.144 37.871 38.000 0.024 0.000 1.064 37 I HN 0.122 nan 8.210 nan 0.000 0.414 38 C N 0.933 120.254 119.300 0.035 0.000 2.435 38 C HA -0.156 4.304 4.460 0.000 0.000 0.279 38 C C 2.807 177.840 174.990 0.071 0.000 1.321 38 C CA 1.288 60.333 59.018 0.045 0.000 1.752 38 C CB -0.951 26.806 27.740 0.028 0.000 1.959 38 C HN 0.549 nan 8.230 nan 0.000 0.500 39 E N 0.044 120.280 120.200 0.061 0.000 2.058 39 E HA -0.220 4.131 4.350 0.000 0.000 0.194 39 E C 2.229 178.893 176.600 0.108 0.000 0.997 39 E CA 1.606 58.056 56.400 0.083 0.000 0.801 39 E CB -0.299 29.432 29.700 0.052 0.000 0.746 39 E HN 0.654 nan 8.360 nan 0.000 0.450 40 S N -0.249 115.495 115.700 0.075 0.000 2.402 40 S HA -0.140 4.330 4.470 0.000 0.000 0.229 40 S C 1.957 176.616 174.600 0.099 0.000 1.021 40 S CA 0.965 59.204 58.200 0.066 0.000 0.974 40 S CB -0.263 62.961 63.200 0.039 0.000 0.800 40 S HN 0.369 nan 8.310 nan 0.000 0.484 41 L N 1.668 122.957 121.223 0.110 0.000 2.093 41 L HA -0.027 4.313 4.340 0.000 0.000 0.208 41 L C 2.380 179.323 176.870 0.123 0.000 1.085 41 L CA 2.251 57.163 54.840 0.120 0.000 0.755 41 L CB -0.884 41.221 42.059 0.078 0.000 0.904 41 L HN 0.540 nan 8.230 nan 0.000 0.435 42 H N -0.602 118.498 119.070 0.050 0.000 2.321 42 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 42 H C 1.496 176.863 175.328 0.066 0.000 1.087 42 H CA 1.968 58.042 56.048 0.044 0.000 1.319 42 H CB 0.115 29.894 29.762 0.027 0.000 1.379 42 H HN 0.395 nan 8.280 nan 0.000 0.501 43 D N -0.305 120.063 120.400 -0.053 0.000 2.123 43 D HA -0.175 4.465 4.640 0.000 0.000 0.196 43 D C 2.169 178.458 176.300 -0.017 0.000 0.992 43 D CA 1.260 55.212 54.000 -0.081 0.000 0.833 43 D CB -0.747 40.054 40.800 0.001 0.000 0.954 43 D HN 0.633 nan 8.370 nan 0.000 0.455 44 H N -0.012 119.021 119.070 -0.062 0.000 2.357 44 H HA -0.000 4.557 4.556 0.001 0.000 0.301 44 H C 2.014 177.317 175.328 -0.043 0.000 1.082 44 H CA 1.038 57.062 56.048 -0.039 0.000 1.342 44 H CB 0.266 30.017 29.762 -0.018 0.000 1.389 44 H HN 0.106 nan 8.280 nan 0.000 0.511 45 A N 0.344 123.188 122.820 0.040 0.000 1.972 45 A HA -0.210 4.110 4.320 0.000 0.000 0.219 45 A C 2.006 179.596 177.584 0.010 0.000 1.169 45 A CA 1.913 53.943 52.037 -0.011 0.000 0.635 45 A CB -0.476 18.514 19.000 -0.017 0.000 0.810 45 A HN 0.601 nan 8.150 nan 0.000 0.446 46 D N -0.667 119.685 120.400 -0.080 0.000 2.117 46 D HA -0.185 4.455 4.640 0.000 0.000 0.198 46 D C 1.940 178.275 176.300 0.058 0.000 0.982 46 D CA 1.453 55.434 54.000 -0.031 0.000 0.828 46 D CB -0.165 40.529 40.800 -0.177 0.000 0.967 46 D HN 0.592 nan 8.370 nan 0.000 0.464 47 E N -0.571 119.654 120.200 0.042 0.000 2.058 47 E HA -0.219 4.131 4.350 0.000 0.000 0.194 47 E C 2.103 178.731 176.600 0.046 0.000 0.997 47 E CA 0.879 57.309 56.400 0.050 0.000 0.801 47 E CB -0.208 29.543 29.700 0.084 0.000 0.746 47 E HN 0.292 nan 8.360 nan 0.000 0.450 48 L N 0.554 121.817 121.223 0.067 0.000 2.017 48 L HA -0.203 4.137 4.340 0.000 0.000 0.208 48 L C 2.331 179.228 176.870 0.046 0.000 1.073 48 L CA 2.043 56.908 54.840 0.041 0.000 0.745 48 L CB -1.111 40.967 42.059 0.032 0.000 0.894 48 L HN 0.298 nan 8.230 nan 0.000 0.432 49 Y N 0.480 120.776 120.300 -0.006 0.000 2.128 49 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 49 Y C 2.660 178.556 175.900 -0.007 0.000 1.154 49 Y CA 1.947 60.053 58.100 0.010 0.000 1.149 49 Y CB -0.287 38.184 38.460 0.019 0.000 0.976 49 Y HN 0.153 nan 8.280 nan 0.000 0.505 50 R N -0.575 119.827 120.500 -0.163 0.000 2.105 50 R HA -0.170 4.170 4.340 0.000 0.000 0.239 50 R C 2.676 178.828 176.300 -0.247 0.000 1.135 50 R CA 1.401 57.355 56.100 -0.244 0.000 0.967 50 R CB -0.774 29.486 30.300 -0.066 0.000 0.861 50 R HN 0.365 nan 8.270 nan 0.000 0.442 51 S N 0.384 115.976 115.700 -0.180 0.000 2.356 51 S HA -0.157 4.314 4.470 0.000 0.000 0.223 51 S C 2.202 176.612 174.600 -0.318 0.000 1.032 51 S CA 1.308 59.390 58.200 -0.196 0.000 1.005 51 S CB -0.250 62.872 63.200 -0.129 0.000 0.867 51 S HN 0.459 nan 8.310 nan 0.000 0.449 52 C N 1.048 120.155 119.300 -0.322 0.000 2.413 52 C HA -0.036 4.425 4.460 0.000 0.000 0.276 52 C C 2.518 177.267 174.990 -0.401 0.000 1.248 52 C CA 0.996 59.754 59.018 -0.432 0.000 1.742 52 C CB -1.564 26.128 27.740 -0.080 0.000 2.017 52 C HN 0.670 nan 8.230 nan 0.000 0.481 53 L N 1.670 122.647 121.223 -0.410 0.000 2.056 53 L HA 0.003 4.344 4.340 0.000 0.000 0.207 53 L C 2.584 179.320 176.870 -0.223 0.000 1.078 53 L CA 2.237 56.874 54.840 -0.339 0.000 0.749 53 L CB -0.901 40.840 42.059 -0.531 0.000 0.901 53 L HN 0.261 nan 8.230 nan 0.000 0.433 54 A N -0.461 122.214 122.820 -0.242 0.000 1.902 54 A HA -0.247 4.073 4.320 0.000 0.000 0.217 54 A C 2.563 180.042 177.584 -0.175 0.000 1.181 54 A CA 1.943 53.877 52.037 -0.172 0.000 0.623 54 A CB -0.584 18.322 19.000 -0.156 0.000 0.818 54 A HN 0.515 nan 8.150 nan 0.000 0.443 55 R N -1.838 118.480 120.500 -0.304 0.000 2.080 55 R HA 0.104 4.444 4.340 0.000 0.000 0.222 55 R C 1.249 177.458 176.300 -0.151 0.000 1.107 55 R CA 1.234 57.132 56.100 -0.338 0.000 0.980 55 R CB -0.163 29.761 30.300 -0.626 0.000 0.879 55 R HN 0.549 nan 8.270 nan 0.000 0.439 56 F N 0.012 119.937 119.950 -0.043 0.000 2.704 56 F HA 0.355 4.882 4.527 0.000 0.000 0.304 56 F C 1.403 177.189 175.800 -0.024 0.000 1.094 56 F CA -0.631 57.353 58.000 -0.027 0.000 1.275 56 F CB 0.506 39.495 39.000 -0.019 0.000 1.073 56 F HN 0.091 nan 8.300 nan 0.000 0.586 57 G N 0.000 108.863 108.800 0.106 0.000 5.446 57 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 57 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 57 G CA 0.000 45.135 45.100 0.058 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925