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 2ijj_1_C DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARYIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLARF 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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 T N -0.760 113.773 114.554 -0.035 0.000 2.813 2 T HA 0.364 4.714 4.350 -0.000 0.000 0.297 2 T C 1.462 176.118 174.700 -0.074 0.000 1.036 2 T CA 0.860 62.928 62.100 -0.053 0.000 1.044 2 T CB 1.423 70.254 68.868 -0.062 0.000 0.993 2 T HN 0.627 nan 8.240 nan 0.000 0.535 3 K N 0.918 121.280 120.400 -0.063 0.000 2.063 3 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 3 K C 2.322 178.864 176.600 -0.095 0.000 1.048 3 K CA 1.848 58.097 56.287 -0.064 0.000 0.928 3 K CB -0.715 31.756 32.500 -0.048 0.000 0.713 3 K HN 0.721 nan 8.250 nan 0.000 0.442 4 Q N 0.445 120.175 119.800 -0.117 0.000 2.079 4 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 4 Q C 1.998 177.836 176.000 -0.271 0.000 0.974 4 Q CA 1.780 57.491 55.803 -0.154 0.000 0.840 4 Q CB -0.085 28.573 28.738 -0.134 0.000 0.898 4 Q HN 0.467 nan 8.270 nan 0.000 0.430 5 E N 0.092 120.072 120.200 -0.366 0.000 2.110 5 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 5 E C 1.705 178.042 176.600 -0.438 0.000 0.988 5 E CA 0.954 56.933 56.400 -0.701 0.000 0.804 5 E CB 0.088 29.442 29.700 -0.576 0.000 0.745 5 E HN 0.051 nan 8.360 nan 0.000 0.458 6 K N -0.014 120.268 120.400 -0.196 0.000 2.031 6 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 6 K C 2.165 178.730 176.600 -0.059 0.000 1.049 6 K CA 1.212 57.453 56.287 -0.076 0.000 0.939 6 K CB -0.730 31.745 32.500 -0.040 0.000 0.717 6 K HN 0.004 nan 8.250 nan 0.000 0.438 7 T N 0.864 115.368 114.554 -0.084 0.000 2.665 7 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 7 T C 1.843 176.518 174.700 -0.042 0.000 1.035 7 T CA 1.752 63.816 62.100 -0.060 0.000 1.151 7 T CB -0.484 68.343 68.868 -0.070 0.000 0.862 7 T HN 0.327 nan 8.240 nan 0.000 0.438 8 A N 1.221 123.986 122.820 -0.092 0.000 1.877 8 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 8 A C 2.269 179.901 177.584 0.081 0.000 1.186 8 A CA 1.542 53.556 52.037 -0.039 0.000 0.620 8 A CB -0.925 17.983 19.000 -0.153 0.000 0.822 8 A HN 0.408 nan 8.150 nan 0.000 0.443 9 L N 0.527 121.805 121.223 0.092 0.000 2.012 9 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 9 L C 1.846 178.852 176.870 0.228 0.000 1.073 9 L CA 2.476 57.447 54.840 0.217 0.000 0.748 9 L CB -0.824 41.366 42.059 0.218 0.000 0.891 9 L HN 0.363 nan 8.230 nan 0.000 0.431 10 N N -0.789 117.994 118.700 0.139 0.000 2.142 10 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 10 N C 1.881 177.470 175.510 0.132 0.000 1.023 10 N CA 1.780 54.903 53.050 0.121 0.000 0.852 10 N CB -0.404 38.109 38.487 0.045 0.000 0.998 10 N HN 0.464 nan 8.380 nan 0.000 0.424 11 M N 0.610 120.277 119.600 0.112 0.000 2.117 11 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 11 M C 1.871 178.281 176.300 0.183 0.000 1.065 11 M CA 1.410 56.798 55.300 0.148 0.000 1.114 11 M CB 0.004 32.662 32.600 0.097 0.000 1.361 11 M HN 0.172 nan 8.290 nan 0.000 0.408 12 A N 0.295 123.228 122.820 0.189 0.000 1.902 12 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 12 A C 2.164 179.857 177.584 0.182 0.000 1.181 12 A CA 1.941 54.102 52.037 0.206 0.000 0.623 12 A CB -0.816 18.347 19.000 0.272 0.000 0.818 12 A HN 0.605 nan 8.150 nan 0.000 0.443 13 R N -2.052 118.563 120.500 0.192 0.000 2.091 13 R HA -0.212 4.127 4.340 -0.000 0.000 0.238 13 R C 2.083 178.358 176.300 -0.041 0.000 1.136 13 R CA 2.059 58.066 56.100 -0.154 0.000 0.959 13 R CB -0.489 29.741 30.300 -0.117 0.000 0.856 13 R HN 0.618 nan 8.270 nan 0.000 0.437 14 Y N 1.077 121.344 120.300 -0.054 0.000 2.163 14 Y HA -0.143 4.406 4.550 -0.000 0.000 0.288 14 Y C 1.922 177.802 175.900 -0.033 0.000 1.136 14 Y CA 1.540 59.616 58.100 -0.040 0.000 1.147 14 Y CB -0.334 38.117 38.460 -0.014 0.000 0.987 14 Y HN 0.014 nan 8.280 nan 0.000 0.509 15 I N 0.098 120.629 120.570 -0.066 0.000 2.194 15 I HA -0.379 3.791 4.170 -0.000 0.000 0.246 15 I C 2.777 178.801 176.117 -0.155 0.000 1.093 15 I CA 1.899 63.110 61.300 -0.148 0.000 1.355 15 I CB -0.458 37.518 38.000 -0.041 0.000 1.046 15 I HN 0.158 nan 8.210 nan 0.000 0.413 16 R N 0.868 121.292 120.500 -0.126 0.000 2.081 16 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 16 R C 2.520 178.769 176.300 -0.087 0.000 1.131 16 R CA 1.989 58.004 56.100 -0.143 0.000 0.960 16 R CB -0.151 30.030 30.300 -0.198 0.000 0.856 16 R HN 0.480 nan 8.270 nan 0.000 0.436 17 S N 0.236 115.864 115.700 -0.120 0.000 2.402 17 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 17 S C 1.871 176.403 174.600 -0.114 0.000 1.021 17 S CA 0.514 58.666 58.200 -0.079 0.000 0.974 17 S CB -0.144 63.021 63.200 -0.058 0.000 0.800 17 S HN 0.324 nan 8.310 nan 0.000 0.484 18 Q N 1.497 121.151 119.800 -0.243 0.000 2.084 18 Q HA -0.098 4.241 4.340 -0.000 0.000 0.202 18 Q C 2.710 178.643 176.000 -0.112 0.000 0.978 18 Q CA 2.113 57.768 55.803 -0.246 0.000 0.844 18 Q CB -1.171 27.328 28.738 -0.399 0.000 0.898 18 Q HN 0.913 nan 8.270 nan 0.000 0.426 19 T N -0.553 113.963 114.554 -0.063 0.000 2.821 19 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 19 T C 1.952 176.691 174.700 0.065 0.000 1.046 19 T CA 0.876 62.986 62.100 0.016 0.000 1.139 19 T CB -0.396 68.502 68.868 0.050 0.000 0.871 19 T HN 0.058 nan 8.240 nan 0.000 0.454 20 L N 1.850 123.141 121.223 0.113 0.000 2.012 20 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 20 L C 2.719 179.568 176.870 -0.035 0.000 1.073 20 L CA 2.059 56.903 54.840 0.006 0.000 0.748 20 L CB -1.280 40.785 42.059 0.009 0.000 0.891 20 L HN 0.316 nan 8.230 nan 0.000 0.431 21 T N -0.547 113.988 114.554 -0.031 0.000 2.701 21 T HA -0.186 4.164 4.350 -0.000 0.000 0.263 21 T C 1.793 176.475 174.700 -0.031 0.000 1.040 21 T CA 1.481 63.560 62.100 -0.035 0.000 1.147 21 T CB -0.466 68.378 68.868 -0.039 0.000 0.865 21 T HN 0.262 nan 8.240 nan 0.000 0.426 22 L N 1.398 122.602 121.223 -0.031 0.000 2.043 22 L HA -0.057 4.282 4.340 -0.000 0.000 0.212 22 L C 2.182 179.041 176.870 -0.018 0.000 1.075 22 L CA 1.521 56.347 54.840 -0.023 0.000 0.752 22 L CB -0.987 41.059 42.059 -0.022 0.000 0.891 22 L HN 0.196 nan 8.230 nan 0.000 0.432 23 L N -0.336 120.875 121.223 -0.019 0.000 2.042 23 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 23 L C 2.460 179.312 176.870 -0.030 0.000 1.076 23 L CA 2.232 57.058 54.840 -0.024 0.000 0.749 23 L CB -0.900 41.134 42.059 -0.042 0.000 0.893 23 L HN 0.513 nan 8.230 nan 0.000 0.432 24 E N -0.111 120.068 120.200 -0.035 0.000 2.072 24 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 24 E C 2.134 178.721 176.600 -0.022 0.000 0.985 24 E CA 1.576 57.957 56.400 -0.031 0.000 0.801 24 E CB -0.161 29.518 29.700 -0.034 0.000 0.750 24 E HN 0.502 nan 8.360 nan 0.000 0.452 25 K N -0.008 120.381 120.400 -0.019 0.000 2.032 25 K HA -0.132 4.187 4.320 -0.000 0.000 0.209 25 K C 2.280 178.874 176.600 -0.012 0.000 1.048 25 K CA 1.620 57.898 56.287 -0.014 0.000 0.927 25 K CB -0.307 32.186 32.500 -0.013 0.000 0.712 25 K HN 0.189 nan 8.250 nan 0.000 0.441 26 L N 1.186 122.402 121.223 -0.012 0.000 2.046 26 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 26 L C 2.084 178.948 176.870 -0.010 0.000 1.077 26 L CA 0.922 55.757 54.840 -0.009 0.000 0.747 26 L CB -0.488 41.567 42.059 -0.007 0.000 0.896 26 L HN 0.214 nan 8.230 nan 0.000 0.432 27 N N 0.181 118.873 118.700 -0.013 0.000 2.166 27 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 27 N C 1.690 177.193 175.510 -0.012 0.000 1.019 27 N CA 1.198 54.240 53.050 -0.014 0.000 0.856 27 N CB -0.088 38.388 38.487 -0.019 0.000 0.993 27 N HN 0.454 nan 8.380 nan 0.000 0.426 28 E N 0.227 120.420 120.200 -0.012 0.000 2.268 28 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 28 E C 1.341 177.936 176.600 -0.007 0.000 0.995 28 E CA 0.359 56.753 56.400 -0.010 0.000 0.836 28 E CB 0.047 29.741 29.700 -0.010 0.000 0.763 28 E HN 0.328 nan 8.360 nan 0.000 0.491 29 L N 0.704 121.923 121.223 -0.007 0.000 2.591 29 L HA 0.002 4.341 4.340 -0.000 0.000 0.228 29 L C -0.216 176.651 176.870 -0.005 0.000 1.133 29 L CA -0.120 54.717 54.840 -0.005 0.000 0.880 29 L CB 0.101 42.158 42.059 -0.005 0.000 1.033 29 L HN -0.012 nan 8.230 nan 0.000 0.450 30 D N 0.652 121.049 120.400 -0.006 0.000 2.701 30 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 30 D C 0.558 176.856 176.300 -0.004 0.000 1.155 30 D CA 1.059 55.056 54.000 -0.005 0.000 0.649 30 D CB -0.680 40.117 40.800 -0.004 0.000 1.050 30 D HN 0.354 nan 8.370 nan 0.000 0.425 31 A N 0.543 123.361 122.820 -0.004 0.000 3.078 31 A HA 0.189 4.509 4.320 -0.000 0.000 0.279 31 A C 1.378 178.961 177.584 -0.002 0.000 1.594 31 A CA -0.462 51.574 52.037 -0.003 0.000 1.301 31 A CB 0.312 19.310 19.000 -0.002 0.000 1.162 31 A HN 0.007 nan 8.150 nan 0.000 0.585 32 D N 1.004 121.403 120.400 -0.002 0.000 2.123 32 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 32 D C 1.361 177.661 176.300 -0.000 0.000 0.992 32 D CA 1.792 55.791 54.000 -0.002 0.000 0.833 32 D CB 0.149 40.948 40.800 -0.002 0.000 0.954 32 D HN 0.654 nan 8.370 nan 0.000 0.455 33 E N 0.570 120.771 120.200 0.001 0.000 2.072 33 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 33 E C 2.184 178.787 176.600 0.005 0.000 0.985 33 E CA 0.906 57.307 56.400 0.003 0.000 0.801 33 E CB -0.152 29.550 29.700 0.003 0.000 0.750 33 E HN 0.192 nan 8.360 nan 0.000 0.452 34 Q N 0.122 119.924 119.800 0.004 0.000 2.119 34 Q HA 0.020 4.360 4.340 -0.000 0.000 0.201 34 Q C 2.079 178.083 176.000 0.006 0.000 0.972 34 Q CA 1.587 57.393 55.803 0.005 0.000 0.847 34 Q CB -0.474 28.265 28.738 0.003 0.000 0.903 34 Q HN 0.322 nan 8.270 nan 0.000 0.433 35 A N 1.003 123.824 122.820 0.002 0.000 1.902 35 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 35 A C 1.656 179.244 177.584 0.005 0.000 1.181 35 A CA 1.737 53.775 52.037 0.001 0.000 0.623 35 A CB -0.564 18.432 19.000 -0.005 0.000 0.818 35 A HN 0.258 nan 8.150 nan 0.000 0.443 36 D N 0.140 120.544 120.400 0.006 0.000 2.117 36 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 36 D C 1.885 178.196 176.300 0.018 0.000 0.987 36 D CA 1.345 55.351 54.000 0.009 0.000 0.829 36 D CB -0.352 40.452 40.800 0.007 0.000 0.961 36 D HN 0.541 nan 8.370 nan 0.000 0.460 37 I N 0.452 121.033 120.570 0.018 0.000 2.163 37 I HA -0.276 3.893 4.170 -0.000 0.000 0.243 37 I C 2.784 178.924 176.117 0.039 0.000 1.085 37 I CA 0.696 62.012 61.300 0.027 0.000 1.347 37 I CB -0.258 37.755 38.000 0.023 0.000 1.044 37 I HN 0.108 nan 8.210 nan 0.000 0.408 38 C N 0.927 120.246 119.300 0.033 0.000 2.435 38 C HA -0.153 4.306 4.460 -0.000 0.000 0.279 38 C C 2.826 177.857 174.990 0.069 0.000 1.321 38 C CA 1.321 60.364 59.018 0.042 0.000 1.752 38 C CB -1.005 26.750 27.740 0.024 0.000 1.959 38 C HN 0.555 nan 8.230 nan 0.000 0.500 39 E N 0.026 120.257 120.200 0.052 0.000 2.072 39 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 39 E C 2.221 178.886 176.600 0.109 0.000 0.985 39 E CA 1.501 57.940 56.400 0.064 0.000 0.801 39 E CB -0.293 29.420 29.700 0.022 0.000 0.750 39 E HN 0.650 nan 8.360 nan 0.000 0.452 40 S N -0.114 115.633 115.700 0.078 0.000 2.402 40 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 40 S C 1.995 176.665 174.600 0.116 0.000 1.021 40 S CA 0.925 59.170 58.200 0.076 0.000 0.974 40 S CB -0.268 62.957 63.200 0.041 0.000 0.800 40 S HN 0.370 nan 8.310 nan 0.000 0.484 41 L N 1.966 123.260 121.223 0.117 0.000 2.056 41 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 41 L C 2.454 179.384 176.870 0.099 0.000 1.078 41 L CA 2.341 57.252 54.840 0.119 0.000 0.749 41 L CB -1.005 41.097 42.059 0.072 0.000 0.901 41 L HN 0.549 nan 8.230 nan 0.000 0.433 42 H N -0.494 118.598 119.070 0.037 0.000 2.352 42 H HA -0.170 4.386 4.556 0.000 0.000 0.299 42 H C 1.445 176.804 175.328 0.051 0.000 1.097 42 H CA 2.119 58.181 56.048 0.024 0.000 1.311 42 H CB 0.033 29.798 29.762 0.005 0.000 1.377 42 H HN 0.397 nan 8.280 nan 0.000 0.504 43 D N -0.468 119.991 120.400 0.098 0.000 2.178 43 D HA -0.115 4.524 4.640 -0.000 0.000 0.202 43 D C 2.218 178.550 176.300 0.053 0.000 0.974 43 D CA 0.818 54.854 54.000 0.060 0.000 0.841 43 D CB -0.548 40.325 40.800 0.121 0.000 0.953 43 D HN 0.457 nan 8.370 nan 0.000 0.478 44 H N 1.031 120.079 119.070 -0.037 0.000 2.353 44 H HA 0.056 4.612 4.556 -0.001 0.000 0.300 44 H C 1.878 177.177 175.328 -0.048 0.000 1.090 44 H CA 1.578 57.608 56.048 -0.030 0.000 1.327 44 H CB -0.295 29.459 29.762 -0.013 0.000 1.383 44 H HN 0.063 nan 8.280 nan 0.000 0.508 45 A N 0.181 122.981 122.820 -0.033 0.000 1.933 45 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 45 A C 2.307 179.854 177.584 -0.062 0.000 1.175 45 A CA 1.787 53.764 52.037 -0.100 0.000 0.628 45 A CB -0.479 18.438 19.000 -0.140 0.000 0.814 45 A HN 0.482 nan 8.150 nan 0.000 0.444 46 D N -0.412 119.904 120.400 -0.139 0.000 2.097 46 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 46 D C 1.907 178.247 176.300 0.066 0.000 0.984 46 D CA 1.444 55.418 54.000 -0.044 0.000 0.826 46 D CB -0.328 40.396 40.800 -0.126 0.000 0.973 46 D HN 0.617 nan 8.370 nan 0.000 0.460 47 E N -0.377 119.854 120.200 0.050 0.000 2.086 47 E HA -0.263 4.087 4.350 -0.000 0.000 0.205 47 E C 2.241 178.871 176.600 0.050 0.000 1.027 47 E CA 1.376 57.814 56.400 0.063 0.000 0.830 47 E CB -0.362 29.399 29.700 0.103 0.000 0.751 47 E HN 0.239 nan 8.360 nan 0.000 0.456 48 L N 0.376 121.632 121.223 0.055 0.000 2.012 48 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 48 L C 2.384 179.284 176.870 0.049 0.000 1.073 48 L CA 2.264 57.124 54.840 0.033 0.000 0.748 48 L CB -1.065 40.998 42.059 0.007 0.000 0.891 48 L HN 0.362 nan 8.230 nan 0.000 0.431 49 Y N 0.497 120.786 120.300 -0.018 0.000 2.128 49 Y HA -0.268 4.281 4.550 -0.000 0.000 0.284 49 Y C 2.665 178.564 175.900 -0.002 0.000 1.154 49 Y CA 2.080 60.181 58.100 0.001 0.000 1.149 49 Y CB -0.283 38.172 38.460 -0.007 0.000 0.976 49 Y HN 0.168 nan 8.280 nan 0.000 0.505 50 R N -0.728 119.666 120.500 -0.176 0.000 2.096 50 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 50 R C 2.706 178.871 176.300 -0.226 0.000 1.127 50 R CA 1.310 57.269 56.100 -0.236 0.000 0.968 50 R CB -0.633 29.636 30.300 -0.053 0.000 0.861 50 R HN 0.332 nan 8.270 nan 0.000 0.440 51 S N 0.213 115.817 115.700 -0.160 0.000 2.368 51 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 51 S C 2.088 176.525 174.600 -0.272 0.000 1.030 51 S CA 1.205 59.302 58.200 -0.172 0.000 0.999 51 S CB -0.185 62.948 63.200 -0.111 0.000 0.844 51 S HN 0.461 nan 8.310 nan 0.000 0.459 52 C N 1.121 120.264 119.300 -0.262 0.000 2.440 52 C HA 0.136 4.596 4.460 -0.000 0.000 0.278 52 C C 2.524 177.324 174.990 -0.318 0.000 1.295 52 C CA 0.362 59.192 59.018 -0.314 0.000 1.738 52 C CB -1.481 26.271 27.740 0.021 0.000 1.987 52 C HN 0.613 nan 8.230 nan 0.000 0.492 53 L N 1.077 122.082 121.223 -0.364 0.000 2.046 53 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 53 L C 2.768 179.509 176.870 -0.216 0.000 1.077 53 L CA 1.966 56.614 54.840 -0.320 0.000 0.747 53 L CB -0.702 41.045 42.059 -0.521 0.000 0.896 53 L HN 0.354 nan 8.230 nan 0.000 0.432 54 A N -0.267 122.413 122.820 -0.233 0.000 1.933 54 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 54 A C 2.370 179.831 177.584 -0.205 0.000 1.175 54 A CA 1.776 53.706 52.037 -0.178 0.000 0.628 54 A CB -0.520 18.386 19.000 -0.156 0.000 0.814 54 A HN 0.434 nan 8.150 nan 0.000 0.444 55 R N -2.175 118.111 120.500 -0.356 0.000 2.075 55 R HA 0.051 4.390 4.340 -0.000 0.000 0.226 55 R C -0.197 175.926 176.300 -0.295 0.000 1.114 55 R CA 0.724 56.540 56.100 -0.473 0.000 0.972 55 R CB -0.068 29.681 30.300 -0.920 0.000 0.869 55 R HN 0.407 nan 8.270 nan 0.000 0.437 56 F N 0.000 119.921 119.950 -0.049 0.000 0.000 56 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 56 F CA 0.000 57.980 58.000 -0.034 0.000 0.000 56 F CB 0.000 38.983 39.000 -0.029 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000