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 2ghy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 T N 0.497 115.034 114.554 -0.029 0.000 2.620 2 T HA -0.231 4.113 4.350 -0.010 0.000 0.267 2 T C 1.474 176.142 174.700 -0.053 0.000 1.044 2 T CA 2.524 64.605 62.100 -0.031 0.000 1.161 2 T CB -0.511 68.352 68.868 -0.008 0.000 0.862 2 T HN 0.724 nan 8.240 nan 0.000 0.438 3 K N 1.551 121.924 120.400 -0.044 0.000 2.026 3 K HA -0.164 4.149 4.320 -0.010 0.000 0.208 3 K C 2.353 178.909 176.600 -0.074 0.000 1.048 3 K CA 1.304 57.564 56.287 -0.044 0.000 0.929 3 K CB -0.365 32.118 32.500 -0.029 0.000 0.713 3 K HN 0.390 nan 8.250 nan 0.000 0.439 4 Q N 1.260 121.002 119.800 -0.096 0.000 2.311 4 Q HA -0.052 4.282 4.340 -0.010 0.000 0.203 4 Q C 1.381 177.228 176.000 -0.254 0.000 0.954 4 Q CA 1.289 57.012 55.803 -0.132 0.000 0.885 4 Q CB -0.050 28.623 28.738 -0.108 0.000 0.963 4 Q HN 0.592 nan 8.270 nan 0.000 0.471 5 E N 0.807 120.811 120.200 -0.326 0.000 2.158 5 E HA -0.082 4.261 4.350 -0.010 0.000 0.191 5 E C 1.731 178.048 176.600 -0.473 0.000 0.982 5 E CA 0.585 56.583 56.400 -0.670 0.000 0.823 5 E CB 0.215 29.590 29.700 -0.542 0.000 0.766 5 E HN 0.080 nan 8.360 nan 0.000 0.468 6 K N 0.479 120.759 120.400 -0.200 0.000 2.031 6 K HA -0.081 4.233 4.320 -0.010 0.000 0.205 6 K C 2.185 178.749 176.600 -0.059 0.000 1.049 6 K CA 1.748 57.988 56.287 -0.077 0.000 0.939 6 K CB -0.427 32.056 32.500 -0.029 0.000 0.717 6 K HN 0.177 nan 8.250 nan 0.000 0.438 7 T N -2.094 112.416 114.554 -0.074 0.000 2.962 7 T HA 0.037 4.381 4.350 -0.010 0.000 0.270 7 T C 1.899 176.566 174.700 -0.054 0.000 1.088 7 T CA 0.926 63.007 62.100 -0.031 0.000 1.127 7 T CB -0.251 68.604 68.868 -0.021 0.000 0.883 7 T HN 0.123 nan 8.240 nan 0.000 0.493 8 A N 1.459 124.194 122.820 -0.141 0.000 1.897 8 A HA 0.234 4.548 4.320 -0.010 0.000 0.215 8 A C 2.254 179.815 177.584 -0.038 0.000 1.181 8 A CA 1.270 53.227 52.037 -0.133 0.000 0.620 8 A CB -0.793 18.043 19.000 -0.273 0.000 0.821 8 A HN 0.478 nan 8.150 nan 0.000 0.443 9 L N 0.695 121.919 121.223 0.001 0.000 2.093 9 L HA -0.129 4.205 4.340 -0.010 0.000 0.208 9 L C 1.694 178.643 176.870 0.132 0.000 1.085 9 L CA 2.315 57.233 54.840 0.129 0.000 0.755 9 L CB -0.839 41.314 42.059 0.157 0.000 0.904 9 L HN 0.477 nan 8.230 nan 0.000 0.435 10 N N -1.335 117.413 118.700 0.081 0.000 2.331 10 N HA -0.125 4.609 4.740 -0.010 0.000 0.180 10 N C 1.796 177.320 175.510 0.024 0.000 1.019 10 N CA 1.154 54.268 53.050 0.107 0.000 0.881 10 N CB -0.141 38.420 38.487 0.124 0.000 0.972 10 N HN 0.398 nan 8.380 nan 0.000 0.435 11 M N 0.603 120.117 119.600 -0.144 0.000 2.156 11 M HA -0.024 4.449 4.480 -0.010 0.000 0.264 11 M C 2.360 178.270 176.300 -0.649 0.000 1.067 11 M CA 0.915 55.827 55.300 -0.646 0.000 1.131 11 M CB -0.151 32.218 32.600 -0.384 0.000 1.368 11 M HN 0.195 nan 8.290 nan 0.000 0.416 12 A N -0.005 122.684 122.820 -0.217 0.000 2.019 12 A HA -0.179 4.134 4.320 -0.010 0.000 0.219 12 A C 2.132 179.707 177.584 -0.014 0.000 1.164 12 A CA 1.559 53.558 52.037 -0.064 0.000 0.644 12 A CB -0.652 18.415 19.000 0.113 0.000 0.805 12 A HN 0.449 nan 8.150 nan 0.000 0.449 13 R N -0.944 119.548 120.500 -0.013 0.000 2.062 13 R HA -0.069 4.265 4.340 -0.010 0.000 0.226 13 R C 1.997 178.235 176.300 -0.102 0.000 1.125 13 R CA 1.713 57.702 56.100 -0.185 0.000 0.966 13 R CB -0.373 29.892 30.300 -0.058 0.000 0.861 13 R HN 0.656 nan 8.270 nan 0.000 0.433 14 F N -0.223 119.703 119.950 -0.040 0.000 2.325 14 F HA 0.085 4.607 4.527 -0.008 0.000 0.299 14 F C 1.553 177.341 175.800 -0.020 0.000 1.090 14 F CA 0.502 58.483 58.000 -0.032 0.000 1.392 14 F CB -0.607 38.387 39.000 -0.009 0.000 1.053 14 F HN -0.072 nan 8.300 nan 0.000 0.521 15 I N 0.623 121.134 120.570 -0.098 0.000 2.252 15 I HA -0.204 3.960 4.170 -0.010 0.000 0.245 15 I C 2.883 179.007 176.117 0.012 0.000 1.102 15 I CA 1.264 62.553 61.300 -0.017 0.000 1.385 15 I CB -0.534 37.368 38.000 -0.163 0.000 1.064 15 I HN 0.163 nan 8.210 nan 0.000 0.414 16 R N 0.789 121.258 120.500 -0.052 0.000 2.081 16 R HA -0.158 4.176 4.340 -0.010 0.000 0.235 16 R C 2.374 178.685 176.300 0.019 0.000 1.131 16 R CA 1.886 57.940 56.100 -0.076 0.000 0.960 16 R CB -0.138 30.049 30.300 -0.190 0.000 0.856 16 R HN 0.224 nan 8.270 nan 0.000 0.436 17 S N 0.764 116.478 115.700 0.022 0.000 2.356 17 S HA -0.124 4.340 4.470 -0.010 0.000 0.223 17 S C 1.805 176.459 174.600 0.091 0.000 1.032 17 S CA 1.057 59.293 58.200 0.060 0.000 1.005 17 S CB -0.117 63.117 63.200 0.057 0.000 0.867 17 S HN 0.380 nan 8.310 nan 0.000 0.449 18 Q N 0.636 120.505 119.800 0.116 0.000 2.226 18 Q HA -0.077 4.257 4.340 -0.010 0.000 0.204 18 Q C 2.447 178.502 176.000 0.091 0.000 0.975 18 Q CA 1.638 57.505 55.803 0.107 0.000 0.866 18 Q CB -0.971 27.859 28.738 0.152 0.000 0.915 18 Q HN 0.815 nan 8.270 nan 0.000 0.440 19 T N -1.801 112.821 114.554 0.113 0.000 2.985 19 T HA 0.024 4.368 4.350 -0.010 0.000 0.266 19 T C 1.945 176.718 174.700 0.121 0.000 1.076 19 T CA 0.236 62.410 62.100 0.123 0.000 1.135 19 T CB -0.168 68.794 68.868 0.156 0.000 0.890 19 T HN 0.104 nan 8.240 nan 0.000 0.480 20 L N 0.920 122.225 121.223 0.136 0.000 2.044 20 L HA -0.058 4.276 4.340 -0.010 0.000 0.205 20 L C 2.860 179.731 176.870 0.002 0.000 1.075 20 L CA 1.512 56.361 54.840 0.015 0.000 0.747 20 L CB -0.683 41.389 42.059 0.020 0.000 0.903 20 L HN 0.300 nan 8.230 nan 0.000 0.435 21 T N 0.079 114.648 114.554 0.025 0.000 2.788 21 T HA -0.197 4.146 4.350 -0.010 0.000 0.268 21 T C 1.652 176.359 174.700 0.011 0.000 1.044 21 T CA 1.242 63.350 62.100 0.014 0.000 1.139 21 T CB -0.162 68.718 68.868 0.020 0.000 0.867 21 T HN 0.142 nan 8.240 nan 0.000 0.454 22 L N 0.848 122.084 121.223 0.021 0.000 2.240 22 L HA 0.247 4.580 4.340 -0.010 0.000 0.211 22 L C 1.956 178.830 176.870 0.006 0.000 1.106 22 L CA 1.001 55.851 54.840 0.016 0.000 0.793 22 L CB -0.565 41.510 42.059 0.025 0.000 0.927 22 L HN 0.138 nan 8.230 nan 0.000 0.446 23 L N -0.396 120.827 121.223 0.000 0.000 2.093 23 L HA -0.132 4.202 4.340 -0.010 0.000 0.208 23 L C 2.240 179.098 176.870 -0.020 0.000 1.085 23 L CA 1.690 56.521 54.840 -0.015 0.000 0.755 23 L CB -0.718 41.319 42.059 -0.038 0.000 0.904 23 L HN 0.366 nan 8.230 nan 0.000 0.435 24 E N -0.339 119.848 120.200 -0.022 0.000 2.077 24 E HA -0.238 4.106 4.350 -0.010 0.000 0.193 24 E C 2.103 178.695 176.600 -0.012 0.000 0.989 24 E CA 1.551 57.940 56.400 -0.019 0.000 0.800 24 E CB -0.125 29.564 29.700 -0.018 0.000 0.746 24 E HN 0.510 nan 8.360 nan 0.000 0.452 25 K N 0.184 120.579 120.400 -0.007 0.000 2.057 25 K HA -0.117 4.197 4.320 -0.010 0.000 0.206 25 K C 2.004 178.601 176.600 -0.005 0.000 1.050 25 K CA 0.670 56.954 56.287 -0.005 0.000 0.935 25 K CB -0.028 32.471 32.500 -0.002 0.000 0.715 25 K HN 0.007 nan 8.250 nan 0.000 0.439 26 L N 1.986 123.206 121.223 -0.005 0.000 2.093 26 L HA -0.152 4.182 4.340 -0.010 0.000 0.208 26 L C 2.014 178.880 176.870 -0.007 0.000 1.085 26 L CA 1.543 56.380 54.840 -0.004 0.000 0.755 26 L CB -1.017 41.040 42.059 -0.004 0.000 0.904 26 L HN 0.307 nan 8.230 nan 0.000 0.435 27 N N -0.551 118.144 118.700 -0.009 0.000 2.188 27 N HA -0.185 4.549 4.740 -0.010 0.000 0.184 27 N C 1.517 177.022 175.510 -0.009 0.000 1.018 27 N CA 0.895 53.938 53.050 -0.010 0.000 0.858 27 N CB 0.291 38.769 38.487 -0.015 0.000 0.989 27 N HN 0.315 nan 8.380 nan 0.000 0.426 28 E N 0.703 120.898 120.200 -0.008 0.000 2.106 28 E HA -0.105 4.239 4.350 -0.010 0.000 0.192 28 E C 1.788 178.385 176.600 -0.005 0.000 0.984 28 E CA 0.419 56.815 56.400 -0.007 0.000 0.806 28 E CB -0.160 29.537 29.700 -0.006 0.000 0.750 28 E HN 0.323 nan 8.360 nan 0.000 0.458 29 L N 0.556 121.776 121.223 -0.005 0.000 2.465 29 L HA -0.059 4.275 4.340 -0.010 0.000 0.224 29 L C 1.283 178.150 176.870 -0.004 0.000 1.145 29 L CA 1.900 56.737 54.840 -0.004 0.000 0.834 29 L CB -1.365 40.692 42.059 -0.003 0.000 0.944 29 L HN 0.370 nan 8.230 nan 0.000 0.451 30 D N -2.357 118.040 120.400 -0.004 0.000 3.006 30 D HA -0.179 4.455 4.640 -0.010 0.000 0.205 30 D C 0.876 177.174 176.300 -0.004 0.000 1.075 30 D CA 0.739 54.737 54.000 -0.004 0.000 1.000 30 D CB -1.896 nan 40.800 nan 0.000 1.097 30 D HN 0.590 nan 8.370 nan 0.000 0.426 31 A N 0.374 123.191 122.820 -0.004 0.000 2.797 31 A HA 0.490 4.804 4.320 -0.010 0.000 0.296 31 A C 1.322 178.904 177.584 -0.004 0.000 1.580 31 A CA 0.737 52.773 52.037 -0.003 0.000 1.277 31 A CB 0.085 19.084 19.000 -0.003 0.000 1.101 31 A HN 0.417 nan 8.150 nan 0.000 0.562 32 D N 0.874 121.272 120.400 -0.003 0.000 2.183 32 D HA -0.134 4.500 4.640 -0.010 0.000 0.203 32 D C 1.669 177.967 176.300 -0.003 0.000 0.969 32 D CA 1.189 55.186 54.000 -0.004 0.000 0.842 32 D CB 0.116 40.914 40.800 -0.003 0.000 0.957 32 D HN 0.842 nan 8.370 nan 0.000 0.484 33 E N 0.474 120.672 120.200 -0.003 0.000 2.072 33 E HA -0.190 4.154 4.350 -0.010 0.000 0.191 33 E C 1.649 178.246 176.600 -0.004 0.000 0.985 33 E CA 0.841 57.240 56.400 -0.003 0.000 0.801 33 E CB 0.259 29.958 29.700 -0.002 0.000 0.750 33 E HN 0.067 nan 8.360 nan 0.000 0.452 34 Q N 0.164 119.961 119.800 -0.004 0.000 2.123 34 Q HA -0.009 4.325 4.340 -0.010 0.000 0.199 34 Q C 1.893 177.890 176.000 -0.004 0.000 0.966 34 Q CA 1.472 57.272 55.803 -0.004 0.000 0.845 34 Q CB -0.238 28.498 28.738 -0.003 0.000 0.907 34 Q HN 0.337 nan 8.270 nan 0.000 0.439 35 A N 0.806 123.624 122.820 -0.005 0.000 1.969 35 A HA -0.196 4.117 4.320 -0.010 0.000 0.218 35 A C 1.511 179.092 177.584 -0.005 0.000 1.169 35 A CA 1.639 53.673 52.037 -0.006 0.000 0.635 35 A CB -0.397 18.598 19.000 -0.008 0.000 0.810 35 A HN 0.224 nan 8.150 nan 0.000 0.445 36 D N 0.204 120.601 120.400 -0.004 0.000 2.097 36 D HA -0.101 4.533 4.640 -0.010 0.000 0.197 36 D C 1.845 178.143 176.300 -0.003 0.000 0.984 36 D CA 1.183 55.182 54.000 -0.002 0.000 0.826 36 D CB -0.340 40.459 40.800 -0.001 0.000 0.973 36 D HN 0.524 nan 8.370 nan 0.000 0.460 37 I N 0.233 120.797 120.570 -0.009 0.000 2.361 37 I HA -0.237 3.927 4.170 -0.010 0.000 0.251 37 I C 2.592 178.697 176.117 -0.021 0.000 1.133 37 I CA 0.509 61.796 61.300 -0.021 0.000 1.413 37 I CB -0.133 37.854 38.000 -0.022 0.000 1.073 37 I HN 0.103 nan 8.210 nan 0.000 0.424 38 C N 0.662 119.959 119.300 -0.004 0.000 2.464 38 C HA -0.072 4.381 4.460 -0.010 0.000 0.278 38 C C 2.820 177.832 174.990 0.037 0.000 1.375 38 C CA 0.563 59.588 59.018 0.012 0.000 1.761 38 C CB -0.837 26.910 27.740 0.012 0.000 1.944 38 C HN 0.464 nan 8.230 nan 0.000 0.509 39 E N 0.590 120.805 120.200 0.024 0.000 2.047 39 E HA -0.156 4.188 4.350 -0.010 0.000 0.191 39 E C 2.334 178.988 176.600 0.090 0.000 0.987 39 E CA 1.634 58.058 56.400 0.039 0.000 0.799 39 E CB -0.549 29.158 29.700 0.012 0.000 0.752 39 E HN 0.601 nan 8.360 nan 0.000 0.449 40 S N 0.058 115.785 115.700 0.046 0.000 2.382 40 S HA -0.135 4.329 4.470 -0.010 0.000 0.228 40 S C 2.059 176.655 174.600 -0.007 0.000 1.027 40 S CA 1.006 59.230 58.200 0.039 0.000 0.991 40 S CB -0.270 62.919 63.200 -0.017 0.000 0.823 40 S HN 0.266 nan 8.310 nan 0.000 0.469 41 L N 1.847 123.043 121.223 -0.045 0.000 2.083 41 L HA -0.050 4.283 4.340 -0.010 0.000 0.209 41 L C 2.348 179.254 176.870 0.060 0.000 1.083 41 L CA 2.189 56.991 54.840 -0.063 0.000 0.752 41 L CB -0.900 41.139 42.059 -0.033 0.000 0.899 41 L HN 0.535 nan 8.230 nan 0.000 0.433 42 H N -0.964 118.119 119.070 0.022 0.000 2.457 42 H HA -0.114 4.436 4.556 -0.010 0.000 0.294 42 H C 1.325 176.699 175.328 0.077 0.000 1.064 42 H CA 1.503 57.576 56.048 0.042 0.000 1.330 42 H CB 0.203 29.980 29.762 0.025 0.000 1.395 42 H HN 0.403 nan 8.280 nan 0.000 0.541 43 D N 0.071 120.575 120.400 0.174 0.000 2.117 43 D HA -0.107 4.527 4.640 -0.010 0.000 0.198 43 D C 2.003 178.385 176.300 0.136 0.000 0.982 43 D CA 0.984 55.076 54.000 0.153 0.000 0.828 43 D CB -0.330 40.599 40.800 0.215 0.000 0.967 43 D HN 0.536 nan 8.370 nan 0.000 0.464 44 H N 0.618 119.677 119.070 -0.018 0.000 2.389 44 H HA 0.143 4.696 4.556 -0.005 0.000 0.299 44 H C 2.013 177.317 175.328 -0.040 0.000 1.081 44 H CA 1.069 57.105 56.048 -0.021 0.000 1.345 44 H CB -0.504 29.254 29.762 -0.006 0.000 1.393 44 H HN 0.095 nan 8.280 nan 0.000 0.520 45 A N 0.694 123.550 122.820 0.060 0.000 1.933 45 A HA -0.193 4.121 4.320 -0.010 0.000 0.218 45 A C 2.076 179.634 177.584 -0.042 0.000 1.175 45 A CA 1.822 53.849 52.037 -0.017 0.000 0.628 45 A CB -0.352 18.608 19.000 -0.068 0.000 0.814 45 A HN 0.332 nan 8.150 nan 0.000 0.444 46 D N -0.720 119.611 120.400 -0.116 0.000 2.084 46 D HA -0.167 4.467 4.640 -0.010 0.000 0.194 46 D C 1.957 178.270 176.300 0.021 0.000 0.990 46 D CA 1.503 55.465 54.000 -0.063 0.000 0.826 46 D CB -0.222 40.514 40.800 -0.107 0.000 0.971 46 D HN 0.690 nan 8.370 nan 0.000 0.453 47 E N 0.032 120.224 120.200 -0.012 0.000 2.118 47 E HA -0.192 4.152 4.350 -0.010 0.000 0.195 47 E C 2.252 178.838 176.600 -0.023 0.000 0.992 47 E CA 0.559 56.941 56.400 -0.029 0.000 0.804 47 E CB -0.052 29.605 29.700 -0.072 0.000 0.741 47 E HN 0.105 nan 8.360 nan 0.000 0.458 48 L N 0.215 121.439 121.223 0.001 0.000 2.109 48 L HA -0.138 4.196 4.340 -0.010 0.000 0.207 48 L C 2.226 179.112 176.870 0.027 0.000 1.086 48 L CA 1.605 56.449 54.840 0.007 0.000 0.760 48 L CB -0.729 41.344 42.059 0.024 0.000 0.910 48 L HN 0.224 nan 8.230 nan 0.000 0.437 49 Y N 0.449 120.721 120.300 -0.048 0.000 2.181 49 Y HA -0.219 4.324 4.550 -0.010 0.000 0.288 49 Y C 2.624 178.505 175.900 -0.032 0.000 1.146 49 Y CA 1.759 59.837 58.100 -0.036 0.000 1.164 49 Y CB -0.186 38.248 38.460 -0.043 0.000 0.982 49 Y HN 0.143 nan 8.280 nan 0.000 0.515 50 R N -0.945 119.472 120.500 -0.137 0.000 2.081 50 R HA -0.157 4.177 4.340 -0.010 0.000 0.235 50 R C 2.692 178.864 176.300 -0.212 0.000 1.131 50 R CA 1.389 57.372 56.100 -0.195 0.000 0.960 50 R CB -0.656 29.602 30.300 -0.071 0.000 0.856 50 R HN 0.280 nan 8.270 nan 0.000 0.436 51 S N 0.082 115.687 115.700 -0.159 0.000 2.368 51 S HA -0.150 4.313 4.470 -0.010 0.000 0.225 51 S C 2.065 176.519 174.600 -0.243 0.000 1.030 51 S CA 1.188 59.286 58.200 -0.169 0.000 0.999 51 S CB -0.180 62.950 63.200 -0.118 0.000 0.844 51 S HN 0.462 nan 8.310 nan 0.000 0.459 52 C N 0.818 119.992 119.300 -0.210 0.000 2.450 52 C HA 0.136 4.590 4.460 -0.010 0.000 0.279 52 C C 2.424 177.277 174.990 -0.228 0.000 1.335 52 C CA 0.425 59.334 59.018 -0.181 0.000 1.749 52 C CB -1.364 26.415 27.740 0.065 0.000 1.963 52 C HN 0.603 nan 8.230 nan 0.000 0.501 53 L N 1.540 122.560 121.223 -0.338 0.000 2.156 53 L HA 0.054 4.388 4.340 -0.010 0.000 0.208 53 L C 2.528 179.261 176.870 -0.228 0.000 1.095 53 L CA 1.995 56.640 54.840 -0.324 0.000 0.770 53 L CB -0.775 40.951 42.059 -0.556 0.000 0.914 53 L HN 0.258 nan 8.230 nan 0.000 0.439 54 A N -0.772 121.899 122.820 -0.248 0.000 1.930 54 A HA -0.193 4.121 4.320 -0.010 0.000 0.217 54 A C 2.543 179.982 177.584 -0.243 0.000 1.175 54 A CA 1.667 53.581 52.037 -0.205 0.000 0.627 54 A CB -0.468 18.419 19.000 -0.188 0.000 0.815 54 A HN 0.444 nan 8.150 nan 0.000 0.443 55 R N -2.242 118.010 120.500 -0.412 0.000 2.112 55 R HA 0.067 4.401 4.340 -0.010 0.000 0.216 55 R C 0.644 176.677 176.300 -0.446 0.000 1.080 55 R CA 1.098 56.857 56.100 -0.568 0.000 0.996 55 R CB -0.002 29.684 30.300 -1.023 0.000 0.902 55 R HN 0.494 nan 8.270 nan 0.000 0.449 56 F N -0.849 119.063 119.950 -0.063 0.000 2.706 56 F HA 0.393 4.916 4.527 -0.007 0.000 0.313 56 F C 1.150 176.923 175.800 -0.046 0.000 1.096 56 F CA -0.370 57.602 58.000 -0.047 0.000 1.219 56 F CB -0.086 38.888 39.000 -0.043 0.000 1.051 56 F HN -0.052 nan 8.300 nan 0.000 0.568 57 G N 0.000 108.836 108.800 0.060 0.000 5.446 57 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 57 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 57 G CA 0.000 45.115 45.100 0.025 0.000 0.502 57 G HN 0.000 nan 8.290 nan 0.000 0.925