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_C 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 0.000 174.870 174.900 -0.050 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 2 T N -1.543 112.992 114.554 -0.031 0.000 2.915 2 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 2 T C 2.050 176.716 174.700 -0.057 0.000 1.071 2 T CA 1.945 64.025 62.100 -0.033 0.000 1.132 2 T CB -0.109 68.757 68.868 -0.003 0.000 0.878 2 T HN 0.471 nan 8.240 nan 0.000 0.479 3 K N 1.380 121.749 120.400 -0.052 0.000 2.025 3 K HA -0.061 4.258 4.320 -0.000 0.000 0.207 3 K C 2.394 178.942 176.600 -0.087 0.000 1.049 3 K CA 1.462 57.715 56.287 -0.056 0.000 0.933 3 K CB -0.527 31.949 32.500 -0.041 0.000 0.714 3 K HN 0.314 nan 8.250 nan 0.000 0.438 4 Q N 0.672 120.410 119.800 -0.103 0.000 2.124 4 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 4 Q C 1.928 177.775 176.000 -0.255 0.000 0.977 4 Q CA 1.820 57.539 55.803 -0.140 0.000 0.850 4 Q CB -0.084 28.582 28.738 -0.120 0.000 0.901 4 Q HN 0.482 nan 8.270 nan 0.000 0.429 5 E N 0.411 120.415 120.200 -0.328 0.000 2.051 5 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 5 E C 1.837 178.189 176.600 -0.412 0.000 0.991 5 E CA 1.021 57.039 56.400 -0.637 0.000 0.799 5 E CB -0.026 29.396 29.700 -0.464 0.000 0.748 5 E HN 0.258 nan 8.360 nan 0.000 0.449 6 K N 0.073 120.368 120.400 -0.175 0.000 2.057 6 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 6 K C 2.303 178.870 176.600 -0.056 0.000 1.050 6 K CA 1.444 57.692 56.287 -0.064 0.000 0.935 6 K CB -0.143 32.339 32.500 -0.029 0.000 0.715 6 K HN 0.059 nan 8.250 nan 0.000 0.439 7 T N 1.180 115.684 114.554 -0.084 0.000 2.684 7 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 7 T C 1.972 176.648 174.700 -0.041 0.000 1.036 7 T CA 1.534 63.601 62.100 -0.055 0.000 1.148 7 T CB -0.254 68.578 68.868 -0.060 0.000 0.863 7 T HN 0.340 nan 8.240 nan 0.000 0.436 8 A N 1.208 123.961 122.820 -0.111 0.000 1.877 8 A HA -0.010 4.309 4.320 -0.000 0.000 0.216 8 A C 2.246 179.865 177.584 0.058 0.000 1.186 8 A CA 1.332 53.328 52.037 -0.067 0.000 0.620 8 A CB -0.859 18.010 19.000 -0.218 0.000 0.822 8 A HN 0.402 nan 8.150 nan 0.000 0.443 9 L N 0.595 121.857 121.223 0.065 0.000 2.012 9 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 9 L C 1.819 178.830 176.870 0.235 0.000 1.073 9 L CA 2.371 57.344 54.840 0.222 0.000 0.748 9 L CB -0.873 41.320 42.059 0.224 0.000 0.891 9 L HN 0.352 nan 8.230 nan 0.000 0.431 10 N N -0.726 118.060 118.700 0.145 0.000 2.120 10 N HA -0.176 4.563 4.740 -0.000 0.000 0.188 10 N C 1.859 177.468 175.510 0.165 0.000 1.024 10 N CA 1.868 54.998 53.050 0.133 0.000 0.852 10 N CB -0.337 38.184 38.487 0.056 0.000 1.003 10 N HN 0.431 nan 8.380 nan 0.000 0.424 11 M N 0.280 119.969 119.600 0.148 0.000 2.117 11 M HA -0.054 4.425 4.480 -0.000 0.000 0.262 11 M C 2.148 178.563 176.300 0.192 0.000 1.065 11 M CA 1.266 56.674 55.300 0.180 0.000 1.114 11 M CB -0.254 32.419 32.600 0.121 0.000 1.361 11 M HN 0.153 nan 8.290 nan 0.000 0.408 12 A N 0.204 123.144 122.820 0.200 0.000 1.902 12 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 12 A C 2.177 179.878 177.584 0.195 0.000 1.181 12 A CA 1.724 53.892 52.037 0.219 0.000 0.623 12 A CB -0.735 18.445 19.000 0.299 0.000 0.818 12 A HN 0.445 nan 8.150 nan 0.000 0.443 13 R N -1.414 119.207 120.500 0.202 0.000 2.081 13 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 13 R C 2.196 178.521 176.300 0.042 0.000 1.131 13 R CA 1.663 57.697 56.100 -0.111 0.000 0.960 13 R CB -0.408 29.840 30.300 -0.088 0.000 0.856 13 R HN 0.840 nan 8.270 nan 0.000 0.436 14 W N 1.045 122.313 121.300 -0.053 0.000 2.381 14 W HA -0.180 4.479 4.660 -0.000 0.000 0.301 14 W C 1.623 178.127 176.519 -0.024 0.000 1.205 14 W CA 0.835 58.159 57.345 -0.036 0.000 1.285 14 W CB -0.112 29.339 29.460 -0.014 0.000 1.133 14 W HN 0.092 nan 8.180 nan 0.000 0.521 15 I N 0.594 121.128 120.570 -0.061 0.000 2.163 15 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 15 I C 2.747 178.759 176.117 -0.175 0.000 1.085 15 I CA 1.779 62.977 61.300 -0.170 0.000 1.347 15 I CB -0.786 37.181 38.000 -0.054 0.000 1.044 15 I HN -0.043 nan 8.210 nan 0.000 0.408 16 R N 1.035 121.467 120.500 -0.113 0.000 2.096 16 R HA -0.212 4.127 4.340 -0.000 0.000 0.240 16 R C 2.518 178.783 176.300 -0.058 0.000 1.139 16 R CA 2.416 58.450 56.100 -0.109 0.000 0.952 16 R CB -0.207 29.997 30.300 -0.160 0.000 0.854 16 R HN 0.474 nan 8.270 nan 0.000 0.436 17 S N 0.284 115.910 115.700 -0.123 0.000 2.383 17 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 17 S C 1.931 176.364 174.600 -0.279 0.000 1.026 17 S CA 1.034 59.158 58.200 -0.126 0.000 0.981 17 S CB -0.333 62.852 63.200 -0.024 0.000 0.818 17 S HN 0.455 nan 8.310 nan 0.000 0.472 18 Q N 1.162 120.632 119.800 -0.550 0.000 2.124 18 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 18 Q C 2.630 178.477 176.000 -0.255 0.000 0.977 18 Q CA 1.857 57.334 55.803 -0.544 0.000 0.850 18 Q CB -0.740 27.564 28.738 -0.724 0.000 0.901 18 Q HN 0.909 nan 8.270 nan 0.000 0.429 19 T N -0.557 113.909 114.554 -0.147 0.000 2.833 19 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 19 T C 1.765 176.461 174.700 -0.006 0.000 1.054 19 T CA 0.881 62.964 62.100 -0.029 0.000 1.135 19 T CB -0.224 68.677 68.868 0.054 0.000 0.869 19 T HN 0.123 nan 8.240 nan 0.000 0.466 20 L N 1.535 122.756 121.223 -0.003 0.000 2.093 20 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 20 L C 2.639 179.433 176.870 -0.127 0.000 1.085 20 L CA 1.820 56.563 54.840 -0.162 0.000 0.755 20 L CB -1.141 40.810 42.059 -0.180 0.000 0.904 20 L HN 0.259 nan 8.230 nan 0.000 0.435 21 T N -0.284 114.203 114.554 -0.112 0.000 2.674 21 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 21 T C 1.785 176.437 174.700 -0.079 0.000 1.039 21 T CA 1.623 63.667 62.100 -0.093 0.000 1.150 21 T CB -0.451 68.353 68.868 -0.107 0.000 0.864 21 T HN 0.261 nan 8.240 nan 0.000 0.427 22 L N 1.483 122.654 121.223 -0.087 0.000 2.013 22 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 22 L C 2.218 179.057 176.870 -0.052 0.000 1.073 22 L CA 1.554 56.356 54.840 -0.064 0.000 0.753 22 L CB -1.101 40.919 42.059 -0.065 0.000 0.890 22 L HN 0.226 nan 8.230 nan 0.000 0.432 23 L N -0.248 120.940 121.223 -0.058 0.000 2.043 23 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 23 L C 2.482 179.320 176.870 -0.053 0.000 1.075 23 L CA 2.340 57.148 54.840 -0.054 0.000 0.752 23 L CB -0.924 41.087 42.059 -0.079 0.000 0.891 23 L HN 0.526 nan 8.230 nan 0.000 0.432 24 E N -0.259 119.905 120.200 -0.060 0.000 2.051 24 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 24 E C 2.062 178.641 176.600 -0.035 0.000 0.991 24 E CA 1.518 57.889 56.400 -0.048 0.000 0.799 24 E CB -0.171 29.500 29.700 -0.049 0.000 0.748 24 E HN 0.373 nan 8.360 nan 0.000 0.449 25 K N 0.342 120.722 120.400 -0.034 0.000 2.074 25 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 25 K C 2.360 178.947 176.600 -0.022 0.000 1.048 25 K CA 1.441 57.713 56.287 -0.025 0.000 0.926 25 K CB -0.692 31.793 32.500 -0.025 0.000 0.713 25 K HN 0.293 nan 8.250 nan 0.000 0.444 26 L N 1.321 122.530 121.223 -0.024 0.000 2.046 26 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 26 L C 2.163 179.022 176.870 -0.017 0.000 1.077 26 L CA 1.021 55.849 54.840 -0.019 0.000 0.747 26 L CB -0.551 41.497 42.059 -0.018 0.000 0.896 26 L HN 0.185 nan 8.230 nan 0.000 0.432 27 N N 0.195 118.882 118.700 -0.021 0.000 2.149 27 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 27 N C 1.717 177.218 175.510 -0.016 0.000 1.019 27 N CA 1.239 54.277 53.050 -0.019 0.000 0.857 27 N CB -0.121 38.352 38.487 -0.024 0.000 0.997 27 N HN 0.442 nan 8.380 nan 0.000 0.426 28 E N 0.211 120.401 120.200 -0.016 0.000 2.204 28 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 28 E C 1.343 177.937 176.600 -0.010 0.000 0.990 28 E CA 0.472 56.864 56.400 -0.013 0.000 0.821 28 E CB 0.050 29.742 29.700 -0.013 0.000 0.750 28 E HN 0.323 nan 8.360 nan 0.000 0.477 29 L N 0.505 121.721 121.223 -0.011 0.000 2.592 29 L HA 0.015 4.355 4.340 -0.000 0.000 0.227 29 L C -0.229 176.637 176.870 -0.008 0.000 1.127 29 L CA -0.136 54.699 54.840 -0.008 0.000 0.884 29 L CB 0.274 42.328 42.059 -0.009 0.000 1.065 29 L HN -0.009 nan 8.230 nan 0.000 0.457 30 D N 0.371 120.765 120.400 -0.009 0.000 2.837 30 D HA -0.197 4.443 4.640 -0.000 0.000 0.230 30 D C 0.576 176.872 176.300 -0.007 0.000 1.152 30 D CA 1.058 55.054 54.000 -0.008 0.000 0.736 30 D CB -0.785 40.011 40.800 -0.006 0.000 1.084 30 D HN 0.341 nan 8.370 nan 0.000 0.429 31 A N 0.551 123.366 122.820 -0.008 0.000 3.004 31 A HA 0.215 4.535 4.320 -0.000 0.000 0.286 31 A C 1.283 178.863 177.584 -0.006 0.000 1.632 31 A CA -0.347 51.686 52.037 -0.007 0.000 1.339 31 A CB 0.273 19.268 19.000 -0.007 0.000 1.136 31 A HN -0.043 nan 8.150 nan 0.000 0.577 32 D N 1.075 121.472 120.400 -0.005 0.000 2.117 32 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 32 D C 1.489 177.788 176.300 -0.003 0.000 0.982 32 D CA 1.557 55.554 54.000 -0.005 0.000 0.828 32 D CB 0.094 40.892 40.800 -0.004 0.000 0.967 32 D HN 0.637 nan 8.370 nan 0.000 0.464 33 E N 0.552 120.751 120.200 -0.002 0.000 2.072 33 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 33 E C 2.148 178.748 176.600 0.000 0.000 0.985 33 E CA 0.954 57.353 56.400 -0.000 0.000 0.801 33 E CB -0.140 29.560 29.700 -0.000 0.000 0.750 33 E HN 0.183 nan 8.360 nan 0.000 0.452 34 Q N 0.151 119.950 119.800 -0.001 0.000 2.079 34 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 34 Q C 2.098 178.097 176.000 -0.002 0.000 0.974 34 Q CA 1.601 57.403 55.803 -0.002 0.000 0.840 34 Q CB -0.513 28.222 28.738 -0.005 0.000 0.898 34 Q HN 0.325 nan 8.270 nan 0.000 0.430 35 A N 1.051 123.868 122.820 -0.005 0.000 1.902 35 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 35 A C 1.630 179.214 177.584 -0.001 0.000 1.181 35 A CA 1.835 53.867 52.037 -0.007 0.000 0.623 35 A CB -0.617 18.376 19.000 -0.012 0.000 0.818 35 A HN 0.264 nan 8.150 nan 0.000 0.443 36 D N 0.088 120.489 120.400 0.002 0.000 2.117 36 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 36 D C 1.873 178.182 176.300 0.015 0.000 0.987 36 D CA 1.267 55.271 54.000 0.007 0.000 0.829 36 D CB -0.365 40.438 40.800 0.005 0.000 0.961 36 D HN 0.547 nan 8.370 nan 0.000 0.460 37 I N 0.304 120.882 120.570 0.014 0.000 2.179 37 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 37 I C 2.728 178.862 176.117 0.028 0.000 1.088 37 I CA 0.635 61.948 61.300 0.021 0.000 1.357 37 I CB -0.258 37.751 38.000 0.015 0.000 1.051 37 I HN 0.109 nan 8.210 nan 0.000 0.409 38 C N 1.001 120.313 119.300 0.020 0.000 2.422 38 C HA -0.177 4.283 4.460 -0.000 0.000 0.279 38 C C 2.832 177.854 174.990 0.053 0.000 1.305 38 C CA 1.497 60.530 59.018 0.025 0.000 1.757 38 C CB -0.987 26.756 27.740 0.005 0.000 1.962 38 C HN 0.546 nan 8.230 nan 0.000 0.499 39 E N -0.150 120.075 120.200 0.042 0.000 2.047 39 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 39 E C 2.258 178.917 176.600 0.098 0.000 0.987 39 E CA 1.423 57.859 56.400 0.061 0.000 0.799 39 E CB -0.319 29.398 29.700 0.028 0.000 0.752 39 E HN 0.625 nan 8.360 nan 0.000 0.449 40 S N -0.011 115.730 115.700 0.068 0.000 2.370 40 S HA -0.174 4.296 4.470 -0.000 0.000 0.226 40 S C 1.994 176.657 174.600 0.105 0.000 1.033 40 S CA 1.168 59.410 58.200 0.069 0.000 1.011 40 S CB -0.338 62.891 63.200 0.048 0.000 0.852 40 S HN 0.367 nan 8.310 nan 0.000 0.457 41 L N 1.903 123.187 121.223 0.100 0.000 2.046 41 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 41 L C 2.410 179.331 176.870 0.085 0.000 1.077 41 L CA 2.399 57.295 54.840 0.094 0.000 0.747 41 L CB -0.955 41.132 42.059 0.047 0.000 0.896 41 L HN 0.547 nan 8.230 nan 0.000 0.432 42 H N -0.656 118.429 119.070 0.024 0.000 2.321 42 H HA -0.165 4.391 4.556 0.000 0.000 0.300 42 H C 1.508 176.862 175.328 0.043 0.000 1.087 42 H CA 2.052 58.107 56.048 0.012 0.000 1.319 42 H CB 0.100 29.857 29.762 -0.009 0.000 1.379 42 H HN 0.390 nan 8.280 nan 0.000 0.501 43 D N -0.376 120.040 120.400 0.027 0.000 2.144 43 D HA -0.131 4.508 4.640 -0.000 0.000 0.200 43 D C 2.233 178.534 176.300 0.001 0.000 0.978 43 D CA 0.797 54.790 54.000 -0.012 0.000 0.833 43 D CB -0.519 40.316 40.800 0.058 0.000 0.961 43 D HN 0.461 nan 8.370 nan 0.000 0.470 44 H N 0.811 119.844 119.070 -0.060 0.000 2.389 44 H HA 0.079 4.635 4.556 -0.000 0.000 0.299 44 H C 1.890 177.181 175.328 -0.062 0.000 1.081 44 H CA 1.441 57.463 56.048 -0.044 0.000 1.345 44 H CB -0.144 29.604 29.762 -0.024 0.000 1.393 44 H HN 0.068 nan 8.280 nan 0.000 0.520 45 A N 0.183 123.008 122.820 0.009 0.000 1.933 45 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 45 A C 2.308 179.861 177.584 -0.052 0.000 1.175 45 A CA 1.833 53.830 52.037 -0.067 0.000 0.628 45 A CB -0.518 18.401 19.000 -0.135 0.000 0.814 45 A HN 0.513 nan 8.150 nan 0.000 0.444 46 D N -0.625 119.683 120.400 -0.153 0.000 2.117 46 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 46 D C 1.933 178.266 176.300 0.056 0.000 0.982 46 D CA 1.464 55.425 54.000 -0.064 0.000 0.828 46 D CB -0.188 40.524 40.800 -0.147 0.000 0.967 46 D HN 0.601 nan 8.370 nan 0.000 0.464 47 E N -0.585 119.640 120.200 0.041 0.000 2.058 47 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 47 E C 2.108 178.745 176.600 0.061 0.000 0.997 47 E CA 0.901 57.333 56.400 0.052 0.000 0.801 47 E CB -0.218 29.520 29.700 0.063 0.000 0.746 47 E HN 0.307 nan 8.360 nan 0.000 0.450 48 L N 0.483 121.761 121.223 0.091 0.000 2.017 48 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 48 L C 2.319 179.241 176.870 0.088 0.000 1.073 48 L CA 1.972 56.858 54.840 0.077 0.000 0.745 48 L CB -1.029 41.070 42.059 0.067 0.000 0.894 48 L HN 0.289 nan 8.230 nan 0.000 0.432 49 Y N 0.518 120.823 120.300 0.009 0.000 2.128 49 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 49 Y C 2.711 178.621 175.900 0.017 0.000 1.154 49 Y CA 2.060 60.175 58.100 0.024 0.000 1.149 49 Y CB -0.295 38.175 38.460 0.017 0.000 0.976 49 Y HN 0.156 nan 8.280 nan 0.000 0.505 50 R N -0.703 119.722 120.500 -0.125 0.000 2.091 50 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 50 R C 2.734 178.906 176.300 -0.214 0.000 1.136 50 R CA 1.467 57.444 56.100 -0.205 0.000 0.959 50 R CB -0.695 29.575 30.300 -0.050 0.000 0.856 50 R HN 0.319 nan 8.270 nan 0.000 0.437 51 S N 0.082 115.696 115.700 -0.143 0.000 2.356 51 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 51 S C 2.105 176.554 174.600 -0.252 0.000 1.032 51 S CA 1.351 59.458 58.200 -0.156 0.000 1.005 51 S CB -0.262 62.883 63.200 -0.092 0.000 0.867 51 S HN 0.484 nan 8.310 nan 0.000 0.449 52 C N 0.995 120.167 119.300 -0.214 0.000 2.425 52 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 52 C C 2.484 177.307 174.990 -0.277 0.000 1.280 52 C CA 0.827 59.704 59.018 -0.234 0.000 1.744 52 C CB -1.489 26.327 27.740 0.126 0.000 1.989 52 C HN 0.655 nan 8.230 nan 0.000 0.491 53 L N 1.930 122.952 121.223 -0.335 0.000 2.027 53 L HA 0.007 4.347 4.340 -0.000 0.000 0.206 53 L C 2.616 179.359 176.870 -0.212 0.000 1.074 53 L CA 2.336 56.990 54.840 -0.310 0.000 0.745 53 L CB -1.040 40.708 42.059 -0.519 0.000 0.898 53 L HN 0.250 nan 8.230 nan 0.000 0.433 54 A N -0.569 122.115 122.820 -0.227 0.000 1.940 54 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 54 A C 2.574 180.031 177.584 -0.211 0.000 1.176 54 A CA 2.064 53.993 52.037 -0.179 0.000 0.631 54 A CB -0.618 18.287 19.000 -0.159 0.000 0.814 54 A HN 0.513 nan 8.150 nan 0.000 0.446 55 R N -2.205 118.075 120.500 -0.368 0.000 2.066 55 R HA 0.021 4.361 4.340 -0.000 0.000 0.224 55 R C 1.030 177.119 176.300 -0.352 0.000 1.122 55 R CA 1.376 57.174 56.100 -0.503 0.000 0.974 55 R CB -0.095 29.633 30.300 -0.953 0.000 0.871 55 R HN 0.508 nan 8.270 nan 0.000 0.435 56 F N -0.890 119.036 119.950 -0.041 0.000 2.704 56 F HA 0.374 4.900 4.527 -0.000 0.000 0.304 56 F C 1.119 176.904 175.800 -0.025 0.000 1.094 56 F CA -0.141 57.843 58.000 -0.026 0.000 1.275 56 F CB 0.159 39.148 39.000 -0.018 0.000 1.073 56 F HN -0.020 nan 8.300 nan 0.000 0.586 57 G N 0.000 108.854 108.800 0.089 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 45.132 45.100 0.053 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925