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 2zsh_1_B DATA FIRST_RESID 26 DATA SEQUENCE GMDELLAVLG YKVRSSEMAD VAQKLEQLEV MMSNVXXXXX XXLATETVHY DATA SEQUENCE NPAELYTWLD SMLTDL 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 26 G C 0.000 174.902 174.900 0.004 0.000 0.946 26 G CA 0.000 45.100 45.100 0.000 0.000 0.502 27 M N 1.437 121.042 119.600 0.008 0.000 2.288 27 M HA 0.337 4.817 4.480 0.000 0.000 0.334 27 M C -0.406 175.905 176.300 0.020 0.000 1.150 27 M CA -0.730 54.580 55.300 0.016 0.000 1.118 27 M CB 0.931 33.543 32.600 0.019 0.000 1.501 27 M HN 0.079 nan 8.290 nan 0.000 0.462 28 D N 2.474 122.891 120.400 0.027 0.000 2.346 28 D HA -0.004 4.636 4.640 0.000 0.000 0.260 28 D C 0.550 176.867 176.300 0.030 0.000 1.252 28 D CA 0.147 54.163 54.000 0.028 0.000 0.895 28 D CB 0.857 41.677 40.800 0.033 0.000 1.097 28 D HN 0.370 nan 8.370 nan 0.000 0.489 29 E N 3.382 123.595 120.200 0.022 0.000 2.268 29 E HA -0.085 4.265 4.350 0.000 0.000 0.195 29 E C 1.844 178.458 176.600 0.023 0.000 0.995 29 E CA 0.347 56.758 56.400 0.020 0.000 0.836 29 E CB 0.216 29.924 29.700 0.013 0.000 0.763 29 E HN 0.663 nan 8.360 nan 0.000 0.491 30 L N -0.013 121.225 121.223 0.025 0.000 2.291 30 L HA -0.053 4.287 4.340 0.000 0.000 0.214 30 L C 2.268 179.165 176.870 0.045 0.000 1.120 30 L CA 0.524 55.381 54.840 0.028 0.000 0.799 30 L CB -0.164 41.909 42.059 0.022 0.000 0.925 30 L HN 0.110 nan 8.230 nan 0.000 0.446 31 L N -0.976 120.282 121.223 0.059 0.000 2.253 31 L HA 0.038 4.378 4.340 0.000 0.000 0.205 31 L C 2.811 179.745 176.870 0.108 0.000 1.078 31 L CA 0.603 55.507 54.840 0.106 0.000 0.805 31 L CB -0.479 41.646 42.059 0.110 0.000 0.963 31 L HN 0.153 nan 8.230 nan 0.000 0.459 32 A N -0.131 122.726 122.820 0.062 0.000 1.908 32 A HA -0.214 4.106 4.320 0.000 0.000 0.218 32 A C 2.338 179.923 177.584 0.002 0.000 1.181 32 A CA 1.940 53.995 52.037 0.030 0.000 0.627 32 A CB -0.905 18.108 19.000 0.021 0.000 0.818 32 A HN 0.214 nan 8.150 nan 0.000 0.445 33 V N -0.074 119.846 119.914 0.009 0.000 2.759 33 V HA -0.091 4.029 4.120 0.000 0.000 0.256 33 V C 1.800 177.885 176.094 -0.016 0.000 1.080 33 V CA 1.751 64.048 62.300 -0.005 0.000 1.101 33 V CB -0.360 31.465 31.823 0.004 0.000 0.698 33 V HN 0.556 nan 8.190 nan 0.000 0.477 34 L N 0.211 121.436 121.223 0.004 0.000 2.592 34 L HA 0.399 4.739 4.340 0.000 0.000 0.227 34 L C 1.707 178.468 176.870 -0.181 0.000 1.127 34 L CA 0.784 55.621 54.840 -0.004 0.000 0.884 34 L CB -0.333 41.802 42.059 0.127 0.000 1.065 34 L HN 0.508 nan 8.230 nan 0.000 0.457 35 G N -0.991 107.679 108.800 -0.216 0.000 2.176 35 G HA2 -0.285 3.675 3.960 0.000 0.000 0.232 35 G HA3 -0.285 3.675 3.960 0.000 0.000 0.232 35 G C -0.192 174.387 174.900 -0.535 0.000 0.986 35 G CA -0.472 44.391 45.100 -0.396 0.000 0.643 35 G HN 0.244 nan 8.290 nan 0.000 0.522 36 Y N 0.699 120.984 120.300 -0.025 0.000 2.360 36 Y HA 0.622 5.172 4.550 0.000 0.000 0.337 36 Y C 0.625 176.523 175.900 -0.004 0.000 1.039 36 Y CA -0.926 57.160 58.100 -0.023 0.000 1.109 36 Y CB 1.505 39.946 38.460 -0.033 0.000 1.201 36 Y HN -0.010 nan 8.280 nan 0.000 0.458 37 K N 3.296 123.790 120.400 0.157 0.000 2.334 37 K HA 0.644 4.964 4.320 0.000 0.000 0.265 37 K C -1.427 175.239 176.600 0.109 0.000 1.039 37 K CA -0.503 55.844 56.287 0.101 0.000 0.920 37 K CB 1.289 33.831 32.500 0.070 0.000 1.160 37 K HN 0.349 nan 8.250 nan 0.000 0.451 38 V N 3.263 123.230 119.914 0.089 0.000 2.668 38 V HA 0.307 4.427 4.120 0.000 0.000 0.304 38 V C -0.201 175.923 176.094 0.049 0.000 1.071 38 V CA -1.057 61.291 62.300 0.080 0.000 0.894 38 V CB 1.877 33.749 31.823 0.083 0.000 1.008 38 V HN 0.700 nan 8.190 nan 0.000 0.425 39 R N 2.077 122.595 120.500 0.030 0.000 2.442 39 R HA 0.234 4.574 4.340 0.000 0.000 0.291 39 R C 1.192 177.504 176.300 0.019 0.000 1.069 39 R CA -0.136 55.970 56.100 0.010 0.000 1.022 39 R CB 0.886 31.173 30.300 -0.021 0.000 0.976 39 R HN 0.814 nan 8.270 nan 0.000 0.443 40 S N 1.348 117.058 115.700 0.016 0.000 2.374 40 S HA -0.200 4.270 4.470 0.000 0.000 0.227 40 S C 1.920 176.530 174.600 0.017 0.000 1.037 40 S CA 2.061 60.271 58.200 0.017 0.000 1.024 40 S CB -0.118 63.090 63.200 0.012 0.000 0.861 40 S HN 0.819 nan 8.310 nan 0.000 0.456 41 S N 1.029 116.735 115.700 0.010 0.000 2.507 41 S HA 0.020 4.490 4.470 0.000 0.000 0.235 41 S C 1.093 175.705 174.600 0.020 0.000 0.988 41 S CA 0.617 58.822 58.200 0.009 0.000 0.944 41 S CB -0.232 62.967 63.200 -0.002 0.000 0.762 41 S HN 0.568 nan 8.310 nan 0.000 0.526 42 E N -0.366 119.852 120.200 0.029 0.000 2.501 42 E HA 0.299 4.649 4.350 0.000 0.000 0.201 42 E C 1.166 177.831 176.600 0.108 0.000 1.016 42 E CA -0.273 56.170 56.400 0.072 0.000 0.920 42 E CB 0.069 29.793 29.700 0.039 0.000 1.023 42 E HN 0.359 nan 8.360 nan 0.000 0.474 43 M N 1.168 120.808 119.600 0.067 0.000 2.108 43 M HA -0.145 4.335 4.480 0.000 0.000 0.261 43 M C 2.072 178.404 176.300 0.052 0.000 1.066 43 M CA 1.723 57.057 55.300 0.056 0.000 1.107 43 M CB -0.235 32.385 32.600 0.033 0.000 1.356 43 M HN 0.180 nan 8.290 nan 0.000 0.406 44 A N -0.493 122.356 122.820 0.047 0.000 1.933 44 A HA -0.169 4.151 4.320 0.000 0.000 0.218 44 A C 1.887 179.498 177.584 0.046 0.000 1.175 44 A CA 2.007 54.066 52.037 0.037 0.000 0.628 44 A CB -0.958 18.061 19.000 0.031 0.000 0.814 44 A HN 0.570 nan 8.150 nan 0.000 0.444 45 D N -0.302 120.149 120.400 0.085 0.000 2.144 45 D HA -0.075 4.565 4.640 0.000 0.000 0.200 45 D C 2.056 178.374 176.300 0.030 0.000 0.978 45 D CA 1.275 55.334 54.000 0.098 0.000 0.833 45 D CB -0.250 40.704 40.800 0.257 0.000 0.961 45 D HN 0.241 nan 8.370 nan 0.000 0.470 46 V N 1.628 121.585 119.914 0.072 0.000 2.358 46 V HA -0.200 3.920 4.120 0.000 0.000 0.246 46 V C 2.591 178.676 176.094 -0.015 0.000 1.047 46 V CA 1.651 63.959 62.300 0.013 0.000 1.035 46 V CB -0.702 31.165 31.823 0.073 0.000 0.658 46 V HN 0.154 nan 8.190 nan 0.000 0.452 47 A N -0.565 122.256 122.820 0.001 0.000 1.908 47 A HA -0.332 3.988 4.320 0.000 0.000 0.218 47 A C 2.261 179.836 177.584 -0.016 0.000 1.181 47 A CA 2.258 54.290 52.037 -0.008 0.000 0.627 47 A CB -0.565 18.434 19.000 -0.001 0.000 0.818 47 A HN 0.625 nan 8.150 nan 0.000 0.445 48 Q N -0.156 119.634 119.800 -0.017 0.000 2.084 48 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 48 Q C 1.928 177.902 176.000 -0.043 0.000 0.978 48 Q CA 1.912 57.700 55.803 -0.025 0.000 0.844 48 Q CB -0.152 28.574 28.738 -0.021 0.000 0.898 48 Q HN 0.687 nan 8.270 nan 0.000 0.426 49 K N 0.151 120.507 120.400 -0.073 0.000 2.097 49 K HA -0.113 4.207 4.320 0.000 0.000 0.206 49 K C 2.176 178.749 176.600 -0.044 0.000 1.049 49 K CA 1.099 57.331 56.287 -0.092 0.000 0.933 49 K CB -0.091 32.306 32.500 -0.173 0.000 0.717 49 K HN 0.250 nan 8.250 nan 0.000 0.442 50 L N 1.004 122.213 121.223 -0.023 0.000 2.046 50 L HA -0.208 4.132 4.340 0.000 0.000 0.208 50 L C 2.630 179.500 176.870 -0.000 0.000 1.077 50 L CA 1.358 56.200 54.840 0.003 0.000 0.747 50 L CB -0.258 41.799 42.059 -0.004 0.000 0.896 50 L HN 0.281 nan 8.230 nan 0.000 0.432 51 E N -0.346 119.848 120.200 -0.011 0.000 2.107 51 E HA -0.234 4.116 4.350 0.000 0.000 0.191 51 E C 2.152 178.745 176.600 -0.012 0.000 0.982 51 E CA 0.886 57.281 56.400 -0.009 0.000 0.809 51 E CB 0.102 29.796 29.700 -0.011 0.000 0.756 51 E HN 0.530 nan 8.360 nan 0.000 0.459 52 Q N 0.051 119.839 119.800 -0.021 0.000 2.124 52 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 52 Q C 2.250 178.237 176.000 -0.023 0.000 0.977 52 Q CA 0.976 56.764 55.803 -0.026 0.000 0.850 52 Q CB -0.066 28.648 28.738 -0.040 0.000 0.901 52 Q HN 0.259 nan 8.270 nan 0.000 0.429 53 L N 1.148 122.360 121.223 -0.018 0.000 2.156 53 L HA -0.115 4.225 4.340 0.000 0.000 0.208 53 L C 1.839 178.712 176.870 0.005 0.000 1.095 53 L CA 1.686 56.520 54.840 -0.009 0.000 0.770 53 L CB -0.161 41.905 42.059 0.012 0.000 0.914 53 L HN 0.120 nan 8.230 nan 0.000 0.439 54 E N -1.118 119.087 120.200 0.009 0.000 2.072 54 E HA -0.175 4.175 4.350 0.000 0.000 0.191 54 E C 2.163 178.765 176.600 0.004 0.000 0.985 54 E CA 1.398 57.805 56.400 0.011 0.000 0.801 54 E CB -0.139 29.566 29.700 0.009 0.000 0.750 54 E HN 0.374 nan 8.360 nan 0.000 0.452 55 V N 1.505 121.417 119.914 -0.002 0.000 2.255 55 V HA -0.323 3.797 4.120 0.000 0.000 0.247 55 V C 2.380 178.471 176.094 -0.005 0.000 1.051 55 V CA 1.883 64.180 62.300 -0.005 0.000 1.018 55 V CB -0.444 31.374 31.823 -0.009 0.000 0.641 55 V HN 0.322 nan 8.190 nan 0.000 0.445 56 M N -1.336 118.259 119.600 -0.009 0.000 2.149 56 M HA -0.237 4.243 4.480 0.000 0.000 0.261 56 M C 2.265 178.562 176.300 -0.005 0.000 1.064 56 M CA 1.993 57.286 55.300 -0.010 0.000 1.102 56 M CB -0.399 32.189 32.600 -0.019 0.000 1.369 56 M HN 0.319 nan 8.290 nan 0.000 0.408 57 M N -0.468 119.132 119.600 0.001 0.000 2.175 57 M HA -0.131 4.349 4.480 0.000 0.000 0.264 57 M C 2.168 178.471 176.300 0.006 0.000 1.063 57 M CA 1.725 57.029 55.300 0.007 0.000 1.119 57 M CB -0.505 32.105 32.600 0.017 0.000 1.377 57 M HN 0.334 nan 8.290 nan 0.000 0.415 58 S N -0.549 115.153 115.700 0.004 0.000 2.603 58 S HA -0.002 4.468 4.470 0.000 0.000 0.229 58 S C 0.885 175.485 174.600 0.001 0.000 0.972 58 S CA 0.631 58.833 58.200 0.003 0.000 0.935 58 S CB -0.718 62.483 63.200 0.003 0.000 0.769 58 S HN 0.567 nan 8.310 nan 0.000 0.536 59 N N -0.096 118.604 118.700 -0.000 0.000 2.181 59 N HA 0.244 4.984 4.740 0.000 0.000 0.207 59 N C -0.375 175.135 175.510 -0.001 0.000 1.182 59 N CA -0.135 52.915 53.050 -0.001 0.000 0.893 59 N CB 0.980 39.465 38.487 -0.004 0.000 1.032 59 N HN 0.149 nan 8.380 nan 0.000 0.513 69 A N 0.826 123.650 122.820 0.006 0.000 2.119 69 A HA 0.128 4.448 4.320 0.000 0.000 0.216 69 A C 1.946 179.512 177.584 -0.030 0.000 1.152 69 A CA 1.913 53.955 52.037 0.009 0.000 0.708 69 A CB -0.786 18.227 19.000 0.022 0.000 0.805 69 A HN 0.561 nan 8.150 nan 0.000 0.460 70 T N 0.087 114.620 114.554 -0.036 0.000 2.737 70 T HA -0.092 4.258 4.350 0.000 0.000 0.265 70 T C 1.689 176.324 174.700 -0.108 0.000 1.038 70 T CA 1.474 63.539 62.100 -0.058 0.000 1.144 70 T CB -0.147 68.707 68.868 -0.024 0.000 0.866 70 T HN 0.421 nan 8.240 nan 0.000 0.434 71 E N 0.820 120.971 120.200 -0.082 0.000 2.358 71 E HA 0.010 4.360 4.350 0.000 0.000 0.195 71 E C 2.350 178.702 176.600 -0.414 0.000 1.010 71 E CA 0.572 56.902 56.400 -0.118 0.000 0.856 71 E CB -0.516 29.161 29.700 -0.038 0.000 0.795 71 E HN 0.445 nan 8.360 nan 0.000 0.504 72 T N 1.387 115.778 114.554 -0.272 0.000 2.788 72 T HA -0.134 4.216 4.350 0.000 0.000 0.268 72 T C 2.128 176.693 174.700 -0.224 0.000 1.044 72 T CA 1.504 63.470 62.100 -0.224 0.000 1.139 72 T CB -0.375 68.524 68.868 0.052 0.000 0.867 72 T HN 0.249 nan 8.240 nan 0.000 0.454 73 V N 0.172 119.927 119.914 -0.265 0.000 2.828 73 V HA -0.201 3.919 4.120 0.000 0.000 0.260 73 V C 2.000 177.908 176.094 -0.309 0.000 1.101 73 V CA 1.616 63.763 62.300 -0.255 0.000 1.123 73 V CB -0.936 30.691 31.823 -0.326 0.000 0.704 73 V HN 0.562 nan 8.190 nan 0.000 0.493 74 H N -1.281 117.622 119.070 -0.279 0.000 2.525 74 H HA 0.206 4.762 4.556 0.000 0.000 0.275 74 H C 0.289 175.576 175.328 -0.067 0.000 0.984 74 H CA 0.363 56.278 56.048 -0.222 0.000 1.264 74 H CB -0.139 29.437 29.762 -0.309 0.000 1.432 74 H HN 0.530 nan 8.280 nan 0.000 0.549 75 Y N 1.248 121.665 120.300 0.195 0.000 2.307 75 Y HA 0.102 4.652 4.550 0.000 0.000 0.324 75 Y C 1.199 177.276 175.900 0.295 0.000 1.238 75 Y CA -1.479 56.745 58.100 0.207 0.000 1.280 75 Y CB 0.249 38.773 38.460 0.106 0.000 1.248 75 Y HN -0.038 nan 8.280 nan 0.000 0.508 76 N N 3.818 122.785 118.700 0.445 0.000 2.399 76 N HA 0.107 4.847 4.740 0.000 0.000 0.259 76 N C -2.145 173.586 175.510 0.367 0.000 1.160 76 N CA -1.702 51.533 53.050 0.309 0.000 0.946 76 N CB 0.968 39.586 38.487 0.218 0.000 1.156 76 N HN 0.295 nan 8.380 nan 0.000 0.489 77 P HA 0.027 nan 4.420 nan 0.000 0.226 77 P C 0.575 177.861 177.300 -0.025 0.000 1.153 77 P CA 0.599 63.657 63.100 -0.070 0.000 0.777 77 P CB 0.309 31.946 31.700 -0.106 0.000 0.794 78 A N -0.386 122.464 122.820 0.050 0.000 2.021 78 A HA -0.039 4.281 4.320 0.000 0.000 0.216 78 A C 1.201 178.877 177.584 0.154 0.000 1.163 78 A CA 0.842 52.915 52.037 0.061 0.000 0.676 78 A CB -0.508 18.480 19.000 -0.019 0.000 0.818 78 A HN 0.010 nan 8.150 nan 0.000 0.453 79 E N 1.067 121.366 120.200 0.165 0.000 1.856 79 E HA 0.234 4.585 4.350 0.000 0.000 0.263 79 E C 0.679 177.427 176.600 0.246 0.000 1.137 79 E CA -0.165 56.347 56.400 0.188 0.000 1.007 79 E CB 0.402 30.208 29.700 0.176 0.000 1.117 79 E HN 0.519 nan 8.360 nan 0.000 0.438 80 L N 1.081 122.433 121.223 0.215 0.000 2.043 80 L HA -0.271 4.069 4.340 0.000 0.000 0.212 80 L C 2.173 179.192 176.870 0.248 0.000 1.075 80 L CA 1.524 56.486 54.840 0.202 0.000 0.752 80 L CB -0.551 41.558 42.059 0.083 0.000 0.891 80 L HN 0.480 nan 8.230 nan 0.000 0.432 81 Y N 1.379 121.743 120.300 0.107 0.000 2.053 81 Y HA -0.362 4.188 4.550 -0.000 0.000 0.277 81 Y C 3.055 178.998 175.900 0.072 0.000 1.159 81 Y CA 2.628 60.773 58.100 0.075 0.000 1.125 81 Y CB -0.335 38.153 38.460 0.048 0.000 0.969 81 Y HN 0.325 nan 8.280 nan 0.000 0.492 82 T N -2.883 111.869 114.554 0.330 0.000 2.867 82 T HA -0.264 4.086 4.350 0.000 0.000 0.268 82 T C 1.618 176.352 174.700 0.057 0.000 1.057 82 T CA 1.150 63.355 62.100 0.176 0.000 1.136 82 T CB -1.108 67.853 68.868 0.155 0.000 0.874 82 T HN 0.656 nan 8.240 nan 0.000 0.466 83 W N 1.817 123.108 121.300 -0.015 0.000 2.354 83 W HA 0.087 4.747 4.660 -0.000 0.000 0.315 83 W C 1.894 178.356 176.519 -0.096 0.000 1.206 83 W CA 0.940 58.262 57.345 -0.039 0.000 1.290 83 W CB -0.413 29.082 29.460 0.058 0.000 1.152 83 W HN 0.172 nan 8.180 nan 0.000 0.489 84 L N 0.004 121.344 121.223 0.196 0.000 2.017 84 L HA -0.216 4.124 4.340 0.000 0.000 0.208 84 L C 2.197 178.947 176.870 -0.201 0.000 1.073 84 L CA 1.894 56.740 54.840 0.009 0.000 0.745 84 L CB -1.091 41.007 42.059 0.066 0.000 0.894 84 L HN -0.066 nan 8.230 nan 0.000 0.432 85 D N -0.398 119.876 120.400 -0.210 0.000 2.123 85 D HA -0.163 4.477 4.640 0.000 0.000 0.196 85 D C 2.258 178.398 176.300 -0.267 0.000 0.992 85 D CA 1.380 55.245 54.000 -0.226 0.000 0.833 85 D CB 0.160 40.851 40.800 -0.181 0.000 0.954 85 D HN 0.110 nan 8.370 nan 0.000 0.455 86 S N -0.663 114.797 115.700 -0.401 0.000 2.383 86 S HA -0.097 4.373 4.470 0.000 0.000 0.227 86 S C 1.899 176.179 174.600 -0.533 0.000 1.026 86 S CA 0.681 58.516 58.200 -0.609 0.000 0.981 86 S CB -0.093 62.372 63.200 -1.224 0.000 0.818 86 S HN 0.300 nan 8.310 nan 0.000 0.472 87 M N 1.020 120.286 119.600 -0.557 0.000 2.132 87 M HA 0.031 4.511 4.480 0.000 0.000 0.263 87 M C 1.957 178.122 176.300 -0.225 0.000 1.065 87 M CA 1.051 56.108 55.300 -0.404 0.000 1.122 87 M CB -1.378 30.864 32.600 -0.595 0.000 1.365 87 M HN 0.246 nan 8.290 nan 0.000 0.411 88 L N 0.028 121.128 121.223 -0.204 0.000 2.013 88 L HA -0.212 4.128 4.340 0.000 0.000 0.212 88 L C 2.435 179.242 176.870 -0.104 0.000 1.073 88 L CA 1.914 56.676 54.840 -0.130 0.000 0.753 88 L CB -1.950 40.035 42.059 -0.122 0.000 0.890 88 L HN 0.328 nan 8.230 nan 0.000 0.432 89 T N -0.504 113.979 114.554 -0.119 0.000 2.684 89 T HA -0.186 4.164 4.350 0.000 0.000 0.267 89 T C 1.364 176.030 174.700 -0.056 0.000 1.036 89 T CA 1.500 63.550 62.100 -0.083 0.000 1.148 89 T CB -0.258 68.555 68.868 -0.091 0.000 0.863 89 T HN 0.268 nan 8.240 nan 0.000 0.436 90 D N 0.679 121.046 120.400 -0.055 0.000 2.389 90 D HA 0.071 4.711 4.640 0.000 0.000 0.221 90 D C 0.661 176.948 176.300 -0.023 0.000 0.974 90 D CA 0.576 54.566 54.000 -0.016 0.000 0.923 90 D CB -0.133 40.676 40.800 0.014 0.000 0.892 90 D HN 0.382 nan 8.370 nan 0.000 0.518 91 L N 0.000 121.200 121.223 -0.038 0.000 2.949 91 L HA 0.000 4.340 4.340 0.000 0.000 0.249 91 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 91 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502