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 2pk7_1_B DATA FIRST_RESID 3 DATA SEQUENCE TKLLDILACP ICKGPLKLSA DKTELISKGA GLAYPIRDGI PVXLESEART DATA SEQUENCE LTTEERLDKL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 0.000 0.000 1.109 3 T CA 0.000 62.100 62.100 0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 4 K N 2.853 123.254 120.400 0.001 0.000 2.208 4 K HA 0.791 5.104 4.320 -0.012 0.000 0.247 4 K C 0.848 177.448 176.600 0.001 0.000 0.953 4 K CA -1.000 55.288 56.287 0.001 0.000 0.837 4 K CB 2.273 34.775 32.500 0.002 0.000 1.131 4 K HN 0.284 nan 8.250 nan 0.000 0.431 5 L N 2.114 123.337 121.223 0.000 0.000 1.990 5 L HA -0.176 4.157 4.340 -0.012 0.000 0.213 5 L C 1.874 178.744 176.870 0.000 0.000 1.072 5 L CA 1.722 56.561 54.840 -0.001 0.000 0.755 5 L CB -0.666 41.392 42.059 -0.001 0.000 0.889 5 L HN 0.854 nan 8.230 nan 0.000 0.432 6 L N -0.601 120.625 121.223 0.004 0.000 2.270 6 L HA -0.268 4.065 4.340 -0.012 0.000 0.217 6 L C 1.724 178.598 176.870 0.006 0.000 1.107 6 L CA 1.377 56.222 54.840 0.007 0.000 0.772 6 L CB -0.646 41.419 42.059 0.010 0.000 0.902 6 L HN 0.437 nan 8.230 nan 0.000 0.439 7 D N -0.474 119.929 120.400 0.004 0.000 2.323 7 D HA -0.055 4.578 4.640 -0.012 0.000 0.209 7 D C 1.899 178.199 176.300 0.001 0.000 0.973 7 D CA 1.008 55.010 54.000 0.003 0.000 0.874 7 D CB 0.297 41.099 40.800 0.003 0.000 0.930 7 D HN 0.566 nan 8.370 nan 0.000 0.521 8 I N -2.849 117.720 120.570 -0.002 0.000 4.035 8 I HA 0.163 4.326 4.170 -0.012 0.000 0.321 8 I C 0.580 176.691 176.117 -0.010 0.000 1.289 8 I CA -0.170 61.127 61.300 -0.005 0.000 1.236 8 I CB 0.179 38.175 38.000 -0.006 0.000 1.076 8 I HN -0.261 nan 8.210 nan 0.000 0.418 9 L N 2.534 123.751 121.223 -0.010 0.000 2.464 9 L HA 0.644 4.977 4.340 -0.012 0.000 0.264 9 L C 0.239 177.100 176.870 -0.015 0.000 1.199 9 L CA -0.247 54.581 54.840 -0.020 0.000 0.818 9 L CB 0.895 42.941 42.059 -0.021 0.000 1.102 9 L HN 0.327 nan 8.230 nan 0.000 0.473 10 A N 0.782 123.585 122.820 -0.027 0.000 2.594 10 A HA 0.399 4.712 4.320 -0.012 0.000 0.291 10 A C -1.076 176.490 177.584 -0.031 0.000 1.105 10 A CA -0.555 51.474 52.037 -0.013 0.000 0.694 10 A CB 1.223 20.217 19.000 -0.010 0.000 1.291 10 A HN 0.762 nan 8.150 nan 0.000 0.410 11 C N 2.811 122.120 119.300 0.014 0.000 2.648 11 C HA 0.391 4.844 4.460 -0.012 0.000 0.419 11 C C -0.507 174.470 174.990 -0.021 0.000 1.352 11 C CA -0.628 58.413 59.018 0.039 0.000 1.816 11 C CB 0.043 27.868 27.740 0.142 0.000 2.598 11 C HN 0.617 nan 8.230 nan 0.000 0.598 12 P HA -0.116 nan 4.420 nan 0.000 0.218 12 P C 1.510 178.813 177.300 0.004 0.000 1.149 12 P CA 1.536 64.582 63.100 -0.090 0.000 0.817 12 P CB 0.058 31.642 31.700 -0.193 0.000 0.785 13 I N 0.377 120.993 120.570 0.077 0.000 2.296 13 I HA -0.087 4.076 4.170 -0.012 0.000 0.242 13 I C 2.560 178.710 176.117 0.055 0.000 1.087 13 I CA 1.350 62.698 61.300 0.080 0.000 1.393 13 I CB -1.592 36.481 38.000 0.122 0.000 1.093 13 I HN 0.141 nan 8.210 nan 0.000 0.421 14 C N -0.667 118.672 119.300 0.064 0.000 3.038 14 C HA 0.329 4.782 4.460 -0.012 0.000 0.279 14 C C 1.126 176.135 174.990 0.032 0.000 1.276 14 C CA -0.458 58.585 59.018 0.043 0.000 1.697 14 C CB 0.015 27.781 27.740 0.044 0.000 2.032 14 C HN 0.482 nan 8.230 nan 0.000 0.636 15 K N 0.315 120.733 120.400 0.029 0.000 3.407 15 K HA -0.130 4.183 4.320 -0.012 0.000 0.312 15 K C 0.552 177.164 176.600 0.021 0.000 1.302 15 K CA 1.153 57.450 56.287 0.016 0.000 0.931 15 K CB -2.469 30.036 32.500 0.009 0.000 1.257 15 K HN 0.862 nan 8.250 nan 0.000 0.454 16 G N 1.734 110.554 108.800 0.035 0.000 2.528 16 G HA2 0.491 4.444 3.960 -0.012 0.000 0.289 16 G HA3 0.491 4.444 3.960 -0.012 0.000 0.289 16 G C -2.256 172.666 174.900 0.037 0.000 1.192 16 G CA -0.962 44.158 45.100 0.033 0.000 0.921 16 G HN -0.065 nan 8.290 nan 0.000 0.512 17 P HA 0.165 nan 4.420 nan 0.000 0.270 17 P C -0.629 176.698 177.300 0.045 0.000 1.223 17 P CA 0.080 63.197 63.100 0.030 0.000 0.785 17 P CB 1.117 32.829 31.700 0.021 0.000 0.923 18 L N 1.487 122.737 121.223 0.045 0.000 2.354 18 L HA 0.537 4.870 4.340 -0.012 0.000 0.269 18 L C 0.613 177.509 176.870 0.043 0.000 1.005 18 L CA -0.817 54.061 54.840 0.063 0.000 0.819 18 L CB 2.092 44.198 42.059 0.078 0.000 1.311 18 L HN 0.281 nan 8.230 nan 0.000 0.423 19 K N 1.593 122.018 120.400 0.042 0.000 2.375 19 K HA 0.495 4.808 4.320 -0.012 0.000 0.249 19 K C -1.368 175.251 176.600 0.030 0.000 0.942 19 K CA -1.043 55.261 56.287 0.029 0.000 0.806 19 K CB 2.714 35.226 32.500 0.020 0.000 1.227 19 K HN 0.229 nan 8.250 nan 0.000 0.430 20 L N 2.857 124.094 121.223 0.023 0.000 2.361 20 L HA 0.122 4.455 4.340 -0.012 0.000 0.278 20 L C 0.144 177.024 176.870 0.016 0.000 1.113 20 L CA 0.388 55.241 54.840 0.022 0.000 0.849 20 L CB 0.555 42.624 42.059 0.018 0.000 1.155 20 L HN 0.736 nan 8.230 nan 0.000 0.452 21 S N 4.009 119.718 115.700 0.016 0.000 2.560 21 S HA 0.192 4.655 4.470 -0.012 0.000 0.276 21 S C 1.451 176.055 174.600 0.007 0.000 1.350 21 S CA 0.021 58.226 58.200 0.008 0.000 1.024 21 S CB 0.580 63.783 63.200 0.005 0.000 0.864 21 S HN 0.959 nan 8.310 nan 0.000 0.536 22 A N 1.613 124.435 122.820 0.003 0.000 1.972 22 A HA -0.098 4.215 4.320 -0.012 0.000 0.219 22 A C 1.674 179.260 177.584 0.003 0.000 1.169 22 A CA 1.633 53.672 52.037 0.003 0.000 0.635 22 A CB -1.050 17.951 19.000 0.001 0.000 0.810 22 A HN 1.008 nan 8.150 nan 0.000 0.446 23 D N -0.802 119.600 120.400 0.003 0.000 2.340 23 D HA 0.014 4.647 4.640 -0.012 0.000 0.220 23 D C 0.595 176.898 176.300 0.005 0.000 1.039 23 D CA 0.635 54.637 54.000 0.003 0.000 0.866 23 D CB -0.508 40.293 40.800 0.002 0.000 0.913 23 D HN 0.521 nan 8.370 nan 0.000 0.523 24 K N -1.194 119.211 120.400 0.007 0.000 3.016 24 K HA -0.260 4.053 4.320 -0.012 0.000 0.262 24 K C 0.526 177.134 176.600 0.013 0.000 1.043 24 K CA 1.809 58.102 56.287 0.010 0.000 0.761 24 K CB -3.342 29.163 32.500 0.009 0.000 1.230 24 K HN 0.332 nan 8.250 nan 0.000 0.485 25 T N -3.696 110.866 114.554 0.013 0.000 3.001 25 T HA 0.235 4.578 4.350 -0.012 0.000 0.251 25 T C 0.122 174.835 174.700 0.023 0.000 1.040 25 T CA 0.042 62.151 62.100 0.015 0.000 0.985 25 T CB 0.187 69.062 68.868 0.011 0.000 1.011 25 T HN 0.504 nan 8.240 nan 0.000 0.509 26 E N 0.355 120.569 120.200 0.024 0.000 2.433 26 E HA 0.656 4.999 4.350 -0.012 0.000 0.273 26 E C -1.533 175.097 176.600 0.050 0.000 0.950 26 E CA -1.011 55.411 56.400 0.037 0.000 0.796 26 E CB 2.256 31.964 29.700 0.013 0.000 1.330 26 E HN 0.105 nan 8.360 nan 0.000 0.455 27 L N 2.350 123.627 121.223 0.090 0.000 2.294 27 L HA 0.412 4.745 4.340 -0.012 0.000 0.283 27 L C -0.726 176.208 176.870 0.108 0.000 1.015 27 L CA -0.922 53.986 54.840 0.113 0.000 0.831 27 L CB 0.689 42.847 42.059 0.164 0.000 1.217 27 L HN 0.337 nan 8.230 nan 0.000 0.420 28 I N 2.187 122.790 120.570 0.054 0.000 2.395 28 I HA 0.115 4.278 4.170 -0.012 0.000 0.289 28 I C 0.636 176.775 176.117 0.037 0.000 1.023 28 I CA 0.249 61.556 61.300 0.012 0.000 1.350 28 I CB 1.430 39.430 38.000 -0.001 0.000 1.409 28 I HN 0.494 nan 8.210 nan 0.000 0.507 29 S N 6.551 122.252 115.700 0.002 0.000 2.577 29 S HA 0.267 4.730 4.470 -0.012 0.000 0.294 29 S C 1.021 175.619 174.600 -0.002 0.000 1.161 29 S CA -0.656 57.570 58.200 0.043 0.000 1.143 29 S CB 0.412 63.684 63.200 0.120 0.000 0.991 29 S HN 0.528 nan 8.310 nan 0.000 0.475 30 K N 3.028 123.432 120.400 0.006 0.000 2.097 30 K HA -0.039 4.274 4.320 -0.012 0.000 0.205 30 K C 2.189 178.791 176.600 0.002 0.000 1.050 30 K CA 1.153 57.437 56.287 -0.004 0.000 0.938 30 K CB -0.524 31.976 32.500 0.000 0.000 0.718 30 K HN 0.757 nan 8.250 nan 0.000 0.442 31 G N 1.098 109.908 108.800 0.016 0.000 2.517 31 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.222 31 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.222 31 G C 1.289 176.200 174.900 0.019 0.000 1.109 31 G CA 1.315 46.427 45.100 0.020 0.000 0.746 31 G HN 0.404 nan 8.290 nan 0.000 0.576 32 A N -1.280 121.549 122.820 0.016 0.000 2.508 32 A HA 0.546 4.859 4.320 -0.012 0.000 0.250 32 A C 1.734 179.302 177.584 -0.025 0.000 1.208 32 A CA 1.026 53.067 52.037 0.007 0.000 0.960 32 A CB 0.065 19.087 19.000 0.037 0.000 1.099 32 A HN 1.598 nan 8.150 nan 0.000 0.542 33 G N -0.185 108.593 108.800 -0.036 0.000 2.221 33 G HA2 -0.206 3.747 3.960 -0.012 0.000 0.265 33 G HA3 -0.206 3.747 3.960 -0.012 0.000 0.265 33 G C -0.111 174.734 174.900 -0.092 0.000 1.041 33 G CA 0.807 45.876 45.100 -0.051 0.000 0.807 33 G HN 0.544 nan 8.290 nan 0.000 0.502 34 L N -1.056 120.079 121.223 -0.146 0.000 2.350 34 L HA 0.861 5.194 4.340 -0.012 0.000 0.260 34 L C 0.178 176.823 176.870 -0.375 0.000 1.015 34 L CA -0.855 53.815 54.840 -0.283 0.000 0.821 34 L CB 2.416 44.230 42.059 -0.410 0.000 1.370 34 L HN 0.362 nan 8.230 nan 0.000 0.416 35 A N 1.370 123.942 122.820 -0.413 0.000 2.375 35 A HA 0.659 4.972 4.320 -0.012 0.000 0.291 35 A C -1.539 175.842 177.584 -0.338 0.000 1.160 35 A CA -0.344 51.509 52.037 -0.306 0.000 0.747 35 A CB 0.357 19.274 19.000 -0.137 0.000 1.170 35 A HN 0.488 nan 8.150 nan 0.000 0.458 36 Y N 3.487 123.787 120.300 -0.000 0.000 2.335 36 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 36 Y C -1.806 174.094 175.900 -0.000 0.000 1.094 36 Y CA -2.043 56.057 58.100 -0.000 0.000 1.253 36 Y CB 0.548 39.008 38.460 -0.000 0.000 1.203 36 Y HN 0.483 nan 8.280 nan 0.000 0.508 37 P HA 0.198 nan 4.420 nan 0.000 0.275 37 P C -0.572 176.771 177.300 0.072 0.000 1.228 37 P CA -0.017 63.128 63.100 0.074 0.000 0.786 37 P CB 1.397 33.127 31.700 0.051 0.000 0.927 38 I N 3.550 124.149 120.570 0.048 0.000 2.328 38 I HA 0.380 4.543 4.170 -0.012 0.000 0.287 38 I C 0.889 177.021 176.117 0.026 0.000 1.012 38 I CA -0.364 60.958 61.300 0.037 0.000 1.195 38 I CB 0.919 38.938 38.000 0.031 0.000 1.350 38 I HN 0.198 nan 8.210 nan 0.000 0.464 39 R N 5.110 125.623 120.500 0.023 0.000 2.686 39 R HA 0.264 4.597 4.340 -0.012 0.000 0.283 39 R C -0.723 175.584 176.300 0.012 0.000 0.978 39 R CA -0.682 55.428 56.100 0.017 0.000 0.897 39 R CB 1.630 31.941 30.300 0.018 0.000 1.192 39 R HN 0.612 nan 8.270 nan 0.000 0.457 40 D N 1.851 122.257 120.400 0.010 0.000 2.811 40 D HA -0.199 4.434 4.640 -0.012 0.000 0.231 40 D C 0.590 176.893 176.300 0.006 0.000 1.157 40 D CA 1.644 55.648 54.000 0.007 0.000 0.716 40 D CB -0.868 39.936 40.800 0.006 0.000 1.077 40 D HN 1.089 nan 8.370 nan 0.000 0.428 41 G N -0.718 108.086 108.800 0.007 0.000 2.160 41 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.251 41 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.251 41 G C 0.129 175.033 174.900 0.005 0.000 1.008 41 G CA 0.418 45.522 45.100 0.006 0.000 0.724 41 G HN 0.484 nan 8.290 nan 0.000 0.514 42 I N 0.815 121.390 120.570 0.007 0.000 2.498 42 I HA 0.402 4.565 4.170 -0.012 0.000 0.290 42 I C -2.285 173.837 176.117 0.009 0.000 1.032 42 I CA -3.323 57.979 61.300 0.004 0.000 1.073 42 I CB 1.837 39.837 38.000 0.001 0.000 1.251 42 I HN -0.125 nan 8.210 nan 0.000 0.426 43 P HA 0.239 nan 4.420 nan 0.000 0.281 43 P C -0.149 177.152 177.300 0.001 0.000 1.286 43 P CA -0.039 63.068 63.100 0.012 0.000 0.772 43 P CB 1.384 33.084 31.700 -0.000 0.000 0.862 47 E N 0.978 121.294 120.200 0.194 0.000 2.118 47 E HA -0.209 4.134 4.350 -0.012 0.000 0.195 47 E C 1.645 178.298 176.600 0.088 0.000 0.992 47 E CA 2.027 58.523 56.400 0.161 0.000 0.804 47 E CB 0.317 30.080 29.700 0.105 0.000 0.741 47 E HN 0.743 nan 8.360 nan 0.000 0.458 48 S N 0.213 115.956 115.700 0.071 0.000 2.419 48 S HA -0.134 4.329 4.470 -0.012 0.000 0.233 48 S C 1.489 176.115 174.600 0.043 0.000 1.016 48 S CA 0.991 59.218 58.200 0.045 0.000 0.974 48 S CB -0.028 63.193 63.200 0.035 0.000 0.786 48 S HN 0.242 nan 8.310 nan 0.000 0.492 49 E N 1.264 121.504 120.200 0.067 0.000 2.431 49 E HA 0.432 4.775 4.350 -0.012 0.000 0.200 49 E C 0.871 177.501 176.600 0.049 0.000 0.995 49 E CA 0.415 56.850 56.400 0.059 0.000 0.915 49 E CB -0.035 29.708 29.700 0.072 0.000 0.930 49 E HN 0.611 nan 8.360 nan 0.000 0.496 50 A N 1.929 124.779 122.820 0.050 0.000 2.466 50 A HA 0.189 4.502 4.320 -0.012 0.000 0.238 50 A C 0.498 178.032 177.584 -0.084 0.000 1.074 50 A CA -0.040 51.956 52.037 -0.068 0.000 0.774 50 A CB 0.224 19.083 19.000 -0.235 0.000 1.015 50 A HN 0.076 nan 8.150 nan 0.000 0.498 51 R N 0.828 121.256 120.500 -0.119 0.000 2.407 51 R HA 0.401 4.734 4.340 -0.012 0.000 0.303 51 R C -0.806 175.431 176.300 -0.105 0.000 0.981 51 R CA -0.312 55.738 56.100 -0.084 0.000 0.905 51 R CB 0.806 31.068 30.300 -0.064 0.000 1.099 51 R HN 0.697 nan 8.270 nan 0.000 0.459 52 T N 5.630 120.140 114.554 -0.073 0.000 2.834 52 T HA 0.162 4.505 4.350 -0.012 0.000 0.298 52 T C 0.509 175.172 174.700 -0.061 0.000 0.966 52 T CA -0.273 61.786 62.100 -0.069 0.000 1.141 52 T CB 0.294 69.135 68.868 -0.045 0.000 0.905 52 T HN 0.399 nan 8.240 nan 0.000 0.535 53 L N 3.954 125.137 121.223 -0.067 0.000 2.490 53 L HA 0.156 4.489 4.340 -0.012 0.000 0.274 53 L C 1.689 178.538 176.870 -0.036 0.000 1.201 53 L CA -0.531 54.278 54.840 -0.052 0.000 0.869 53 L CB 0.030 42.058 42.059 -0.051 0.000 1.123 53 L HN 0.774 nan 8.230 nan 0.000 0.484 54 T N -1.304 113.232 114.554 -0.029 0.000 2.766 54 T HA 0.034 4.377 4.350 -0.012 0.000 0.295 54 T C 1.250 175.938 174.700 -0.019 0.000 1.024 54 T CA -0.354 61.733 62.100 -0.022 0.000 1.018 54 T CB 0.839 69.696 68.868 -0.018 0.000 1.002 54 T HN 0.650 nan 8.240 nan 0.000 0.532 55 T N 0.929 115.474 114.554 -0.015 0.000 2.684 55 T HA -0.077 4.266 4.350 -0.012 0.000 0.267 55 T C 2.592 177.285 174.700 -0.011 0.000 1.036 55 T CA 2.078 64.171 62.100 -0.012 0.000 1.148 55 T CB -1.090 67.772 68.868 -0.010 0.000 0.863 55 T HN 0.883 nan 8.240 nan 0.000 0.436 56 E N 1.579 121.773 120.200 -0.011 0.000 2.160 56 E HA -0.217 4.126 4.350 -0.012 0.000 0.195 56 E C 1.829 178.423 176.600 -0.010 0.000 0.991 56 E CA 1.577 57.971 56.400 -0.009 0.000 0.810 56 E CB -0.829 28.866 29.700 -0.008 0.000 0.742 56 E HN 0.765 nan 8.360 nan 0.000 0.466 57 E N -0.662 119.530 120.200 -0.013 0.000 2.152 57 E HA -0.070 4.273 4.350 -0.012 0.000 0.192 57 E C 2.453 179.045 176.600 -0.015 0.000 0.983 57 E CA 0.793 57.184 56.400 -0.015 0.000 0.818 57 E CB -0.006 29.682 29.700 -0.021 0.000 0.758 57 E HN 0.443 nan 8.360 nan 0.000 0.467 58 R N 0.254 120.745 120.500 -0.015 0.000 2.153 58 R HA 0.075 4.408 4.340 -0.012 0.000 0.218 58 R C 0.861 177.156 176.300 -0.009 0.000 1.072 58 R CA 0.138 56.230 56.100 -0.013 0.000 0.990 58 R CB -0.089 30.202 30.300 -0.014 0.000 0.889 58 R HN 0.056 nan 8.270 nan 0.000 0.452 59 L N 1.061 122.279 121.223 -0.008 0.000 2.476 59 L HA 0.114 4.447 4.340 -0.012 0.000 0.264 59 L C 0.493 177.360 176.870 -0.005 0.000 1.224 59 L CA 0.292 55.129 54.840 -0.006 0.000 0.821 59 L CB 0.115 42.171 42.059 -0.005 0.000 1.101 59 L HN 0.261 nan 8.230 nan 0.000 0.488 60 D N -0.202 120.196 120.400 -0.003 0.000 2.233 60 D HA 0.473 5.106 4.640 -0.012 0.000 0.240 60 D C 0.762 177.061 176.300 -0.002 0.000 1.074 60 D CA 0.050 54.048 54.000 -0.002 0.000 0.838 60 D CB 1.485 42.284 40.800 -0.001 0.000 1.124 60 D HN 0.681 nan 8.370 nan 0.000 0.475 61 K N 0.499 120.898 120.400 -0.002 0.000 2.281 61 K HA 0.371 4.684 4.320 -0.012 0.000 0.203 61 K C 1.731 178.331 176.600 -0.001 0.000 1.046 61 K CA 1.627 57.913 56.287 -0.002 0.000 0.938 61 K CB -1.502 30.997 32.500 -0.001 0.000 0.737 61 K HN 1.508 nan 8.250 nan 0.000 0.458 62 L N 0.000 121.222 121.223 -0.001 0.000 2.949 62 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 62 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 62 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 62 L HN 0.000 nan 8.230 nan 0.000 0.502