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 1wmi_1_D DATA FIRST_RESID 7 DATA SEQUENCE GDVLKELERL KVEIQRLEAM LMPEERDEDI TEEEIAELLE LARDEDPENW DATA SEQUENCE IDAEELPEPE D 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 7 G C 0.000 174.897 174.900 -0.005 0.000 0.946 7 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 8 D N 0.395 120.792 120.400 -0.005 0.000 3.703 8 D HA 0.300 4.939 4.640 -0.001 0.000 0.315 8 D C 1.982 178.279 176.300 -0.004 0.000 1.464 8 D CA 0.546 54.543 54.000 -0.004 0.000 0.982 8 D CB 1.333 42.131 40.800 -0.004 0.000 1.391 8 D HN 0.565 nan 8.370 nan 0.000 0.625 9 V N 0.054 119.965 119.914 -0.004 0.000 2.788 9 V HA 0.110 4.229 4.120 -0.001 0.000 0.251 9 V C 2.426 178.518 176.094 -0.004 0.000 1.068 9 V CA 0.839 63.137 62.300 -0.004 0.000 1.090 9 V CB -0.596 31.225 31.823 -0.003 0.000 0.710 9 V HN 0.364 nan 8.190 nan 0.000 0.467 10 L N -0.631 120.589 121.223 -0.004 0.000 2.044 10 L HA -0.025 4.315 4.340 -0.001 0.000 0.205 10 L C 2.905 179.772 176.870 -0.005 0.000 1.075 10 L CA 1.487 56.325 54.840 -0.004 0.000 0.747 10 L CB -0.616 41.441 42.059 -0.004 0.000 0.903 10 L HN 0.190 nan 8.230 nan 0.000 0.435 11 K N 0.241 120.638 120.400 -0.005 0.000 2.103 11 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 11 K C 2.002 178.598 176.600 -0.007 0.000 1.048 11 K CA 1.455 57.738 56.287 -0.006 0.000 0.930 11 K CB -0.086 32.410 32.500 -0.007 0.000 0.716 11 K HN 0.247 nan 8.250 nan 0.000 0.444 12 E N 0.296 120.493 120.200 -0.006 0.000 2.072 12 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 12 E C 1.865 178.462 176.600 -0.006 0.000 0.982 12 E CA 0.414 56.811 56.400 -0.006 0.000 0.803 12 E CB -0.018 29.679 29.700 -0.005 0.000 0.755 12 E HN 0.014 nan 8.360 nan 0.000 0.453 13 L N 1.034 122.254 121.223 -0.005 0.000 2.042 13 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 13 L C 2.071 178.938 176.870 -0.005 0.000 1.076 13 L CA 1.770 56.607 54.840 -0.005 0.000 0.749 13 L CB -0.970 41.087 42.059 -0.004 0.000 0.893 13 L HN 0.273 nan 8.230 nan 0.000 0.432 14 E N -0.786 119.410 120.200 -0.006 0.000 2.085 14 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 14 E C 2.330 178.926 176.600 -0.008 0.000 0.994 14 E CA 0.874 57.270 56.400 -0.007 0.000 0.801 14 E CB 0.009 29.704 29.700 -0.008 0.000 0.743 14 E HN 0.312 nan 8.360 nan 0.000 0.453 15 R N 0.233 120.728 120.500 -0.008 0.000 2.091 15 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 15 R C 2.264 178.559 176.300 -0.008 0.000 1.136 15 R CA 0.824 56.918 56.100 -0.009 0.000 0.959 15 R CB -0.069 30.226 30.300 -0.009 0.000 0.856 15 R HN 0.162 nan 8.270 nan 0.000 0.437 16 L N 1.066 122.285 121.223 -0.006 0.000 2.017 16 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 16 L C 2.364 179.231 176.870 -0.006 0.000 1.073 16 L CA 1.728 56.565 54.840 -0.006 0.000 0.745 16 L CB -1.168 40.888 42.059 -0.005 0.000 0.894 16 L HN 0.198 nan 8.230 nan 0.000 0.432 17 K N -0.215 120.182 120.400 -0.006 0.000 2.044 17 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 17 K C 2.070 178.666 176.600 -0.006 0.000 1.049 17 K CA 1.595 57.878 56.287 -0.005 0.000 0.927 17 K CB 0.039 32.535 32.500 -0.005 0.000 0.713 17 K HN 0.096 nan 8.250 nan 0.000 0.443 18 V N 1.867 121.776 119.914 -0.008 0.000 2.332 18 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 18 V C 2.292 178.381 176.094 -0.008 0.000 1.055 18 V CA 1.847 64.141 62.300 -0.009 0.000 1.038 18 V CB -0.443 31.373 31.823 -0.011 0.000 0.651 18 V HN 0.376 nan 8.190 nan 0.000 0.450 19 E N -0.020 120.175 120.200 -0.008 0.000 2.051 19 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 19 E C 2.203 178.799 176.600 -0.006 0.000 0.991 19 E CA 1.418 57.813 56.400 -0.007 0.000 0.799 19 E CB -0.332 29.364 29.700 -0.006 0.000 0.748 19 E HN 0.562 nan 8.360 nan 0.000 0.449 20 I N 1.178 121.745 120.570 -0.005 0.000 2.163 20 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 20 I C 2.520 178.635 176.117 -0.004 0.000 1.085 20 I CA 1.329 62.627 61.300 -0.004 0.000 1.347 20 I CB -0.356 37.642 38.000 -0.004 0.000 1.044 20 I HN 0.134 nan 8.210 nan 0.000 0.408 21 Q N 0.085 119.882 119.800 -0.005 0.000 2.119 21 Q HA -0.218 4.121 4.340 -0.001 0.000 0.201 21 Q C 2.310 178.308 176.000 -0.005 0.000 0.972 21 Q CA 1.144 56.945 55.803 -0.004 0.000 0.847 21 Q CB -0.240 28.495 28.738 -0.005 0.000 0.903 21 Q HN 0.418 nan 8.270 nan 0.000 0.433 22 R N 0.970 121.466 120.500 -0.006 0.000 2.083 22 R HA -0.153 4.186 4.340 -0.001 0.000 0.237 22 R C 2.184 178.481 176.300 -0.005 0.000 1.137 22 R CA 1.112 57.208 56.100 -0.006 0.000 0.951 22 R CB -0.284 30.011 30.300 -0.007 0.000 0.851 22 R HN 0.264 nan 8.270 nan 0.000 0.434 23 L N 0.793 122.014 121.223 -0.004 0.000 2.012 23 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 23 L C 2.403 179.272 176.870 -0.002 0.000 1.073 23 L CA 1.786 56.624 54.840 -0.003 0.000 0.748 23 L CB -0.387 41.670 42.059 -0.003 0.000 0.891 23 L HN 0.377 nan 8.230 nan 0.000 0.431 24 E N -0.403 119.796 120.200 -0.002 0.000 2.097 24 E HA -0.284 4.065 4.350 -0.001 0.000 0.196 24 E C 2.159 178.759 176.600 -0.001 0.000 1.000 24 E CA 1.334 57.733 56.400 -0.002 0.000 0.804 24 E CB -0.186 29.513 29.700 -0.002 0.000 0.740 24 E HN 0.561 nan 8.360 nan 0.000 0.454 25 A N 0.779 123.598 122.820 -0.002 0.000 1.933 25 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 25 A C 2.127 179.711 177.584 -0.001 0.000 1.175 25 A CA 1.329 53.365 52.037 -0.001 0.000 0.628 25 A CB -0.405 18.594 19.000 -0.002 0.000 0.814 25 A HN 0.147 nan 8.150 nan 0.000 0.444 26 M N -0.660 118.939 119.600 -0.002 0.000 2.117 26 M HA -0.093 4.386 4.480 -0.001 0.000 0.262 26 M C 1.464 177.763 176.300 -0.001 0.000 1.065 26 M CA 0.962 56.261 55.300 -0.001 0.000 1.114 26 M CB -0.353 32.246 32.600 -0.002 0.000 1.361 26 M HN 0.235 nan 8.290 nan 0.000 0.408 27 L N -0.180 121.042 121.223 -0.001 0.000 2.456 27 L HA 0.050 4.390 4.340 -0.001 0.000 0.224 27 L C 1.035 177.905 176.870 0.000 0.000 1.148 27 L CA 1.048 55.888 54.840 -0.000 0.000 0.825 27 L CB -1.257 40.802 42.059 -0.000 0.000 0.937 27 L HN 0.382 nan 8.230 nan 0.000 0.450 28 M N 1.421 121.022 119.600 0.000 0.000 2.233 28 M HA 0.188 4.668 4.480 -0.001 0.000 0.350 28 M C -1.798 174.503 176.300 0.001 0.000 1.176 28 M CA -1.289 54.012 55.300 0.001 0.000 1.150 28 M CB 0.742 33.343 32.600 0.001 0.000 1.530 28 M HN -0.108 nan 8.290 nan 0.000 0.459 29 P HA 0.213 nan 4.420 nan 0.000 0.288 29 P C -1.201 176.100 177.300 0.002 0.000 1.267 29 P CA -0.388 62.713 63.100 0.002 0.000 0.815 29 P CB 0.723 32.424 31.700 0.002 0.000 0.989 30 E N 1.270 121.472 120.200 0.003 0.000 2.414 30 E HA 0.093 4.442 4.350 -0.001 0.000 0.263 30 E C 0.044 176.646 176.600 0.004 0.000 1.000 30 E CA 0.468 56.870 56.400 0.003 0.000 0.914 30 E CB 0.595 30.297 29.700 0.004 0.000 0.948 30 E HN 0.468 nan 8.360 nan 0.000 0.444 31 E N 2.861 123.064 120.200 0.004 0.000 2.352 31 E HA 0.336 4.686 4.350 -0.001 0.000 0.280 31 E C -1.241 175.362 176.600 0.005 0.000 0.930 31 E CA -0.583 55.820 56.400 0.004 0.000 0.765 31 E CB 1.397 31.099 29.700 0.004 0.000 1.219 31 E HN 0.366 nan 8.360 nan 0.000 0.434 32 R N 1.783 122.286 120.500 0.005 0.000 2.888 32 R HA 0.438 4.777 4.340 -0.001 0.000 0.264 32 R C -1.253 175.050 176.300 0.005 0.000 1.045 32 R CA -0.982 55.121 56.100 0.006 0.000 0.962 32 R CB 1.189 31.492 30.300 0.006 0.000 1.210 32 R HN 0.422 nan 8.270 nan 0.000 0.479 33 D N 0.791 121.195 120.400 0.006 0.000 2.193 33 D HA 0.079 4.719 4.640 -0.001 0.000 0.249 33 D C 0.704 177.007 176.300 0.004 0.000 1.034 33 D CA -0.331 53.672 54.000 0.005 0.000 0.902 33 D CB 1.648 42.452 40.800 0.005 0.000 1.182 33 D HN 0.469 nan 8.370 nan 0.000 0.436 34 E N 0.747 120.949 120.200 0.004 0.000 2.108 34 E HA -0.235 4.114 4.350 -0.001 0.000 0.203 34 E C 1.133 177.735 176.600 0.003 0.000 1.022 34 E CA 1.729 58.131 56.400 0.003 0.000 0.823 34 E CB 0.106 29.807 29.700 0.003 0.000 0.744 34 E HN 0.528 nan 8.360 nan 0.000 0.456 35 D N -0.456 119.946 120.400 0.003 0.000 2.363 35 D HA -0.091 4.548 4.640 -0.001 0.000 0.226 35 D C 0.105 176.407 176.300 0.004 0.000 1.020 35 D CA 0.168 54.170 54.000 0.003 0.000 0.892 35 D CB -0.028 40.773 40.800 0.003 0.000 0.900 35 D HN 0.122 nan 8.370 nan 0.000 0.531 36 I N 2.637 123.210 120.570 0.005 0.000 2.312 36 I HA 0.155 4.324 4.170 -0.001 0.000 0.291 36 I C 0.859 176.979 176.117 0.006 0.000 1.031 36 I CA -0.262 61.041 61.300 0.006 0.000 1.293 36 I CB 0.630 38.635 38.000 0.008 0.000 1.403 36 I HN -0.069 nan 8.210 nan 0.000 0.484 37 T N 1.842 116.400 114.554 0.006 0.000 2.937 37 T HA 0.349 4.698 4.350 -0.001 0.000 0.283 37 T C 0.953 175.657 174.700 0.007 0.000 1.012 37 T CA -0.617 61.487 62.100 0.006 0.000 0.997 37 T CB 2.186 71.057 68.868 0.005 0.000 1.136 37 T HN 0.440 nan 8.240 nan 0.000 0.551 38 E N 0.078 120.281 120.200 0.006 0.000 2.204 38 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 38 E C 1.790 178.395 176.600 0.008 0.000 0.989 38 E CA 1.025 57.429 56.400 0.007 0.000 0.824 38 E CB -0.046 29.658 29.700 0.006 0.000 0.756 38 E HN 0.870 nan 8.360 nan 0.000 0.477 39 E N 0.456 120.660 120.200 0.007 0.000 2.072 39 E HA -0.174 4.175 4.350 -0.001 0.000 0.190 39 E C 1.971 178.576 176.600 0.009 0.000 0.982 39 E CA 0.811 57.215 56.400 0.007 0.000 0.803 39 E CB 0.071 29.774 29.700 0.006 0.000 0.755 39 E HN 0.218 nan 8.360 nan 0.000 0.453 40 E N 0.358 120.563 120.200 0.009 0.000 2.077 40 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 40 E C 2.119 178.727 176.600 0.014 0.000 0.989 40 E CA 1.068 57.474 56.400 0.010 0.000 0.800 40 E CB -0.042 29.663 29.700 0.009 0.000 0.746 40 E HN 0.273 nan 8.360 nan 0.000 0.452 41 I N 0.878 121.456 120.570 0.014 0.000 2.179 41 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 41 I C 2.514 178.643 176.117 0.019 0.000 1.088 41 I CA 1.162 62.472 61.300 0.016 0.000 1.357 41 I CB -0.291 37.717 38.000 0.013 0.000 1.051 41 I HN 0.198 nan 8.210 nan 0.000 0.409 42 A N -0.086 122.744 122.820 0.016 0.000 1.940 42 A HA -0.293 4.026 4.320 -0.001 0.000 0.219 42 A C 2.299 179.896 177.584 0.021 0.000 1.176 42 A CA 2.156 54.203 52.037 0.017 0.000 0.631 42 A CB -0.647 18.360 19.000 0.013 0.000 0.814 42 A HN 0.527 nan 8.150 nan 0.000 0.446 43 E N -0.244 119.968 120.200 0.020 0.000 2.046 43 E HA -0.103 4.247 4.350 -0.001 0.000 0.190 43 E C 1.948 178.569 176.600 0.034 0.000 0.982 43 E CA 0.839 57.253 56.400 0.023 0.000 0.800 43 E CB -0.200 29.509 29.700 0.015 0.000 0.756 43 E HN 0.622 nan 8.360 nan 0.000 0.449 44 L N 0.509 121.753 121.223 0.035 0.000 2.042 44 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 44 L C 2.569 179.477 176.870 0.064 0.000 1.076 44 L CA 0.526 55.396 54.840 0.050 0.000 0.749 44 L CB -0.467 41.617 42.059 0.043 0.000 0.893 44 L HN 0.251 nan 8.230 nan 0.000 0.432 45 L N 0.356 121.608 121.223 0.047 0.000 2.042 45 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 45 L C 2.734 179.636 176.870 0.054 0.000 1.076 45 L CA 2.160 57.026 54.840 0.044 0.000 0.749 45 L CB -0.779 41.297 42.059 0.029 0.000 0.893 45 L HN 0.475 nan 8.230 nan 0.000 0.432 46 E N -1.579 118.653 120.200 0.053 0.000 2.107 46 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 46 E C 2.187 178.843 176.600 0.095 0.000 0.982 46 E CA 0.725 57.160 56.400 0.058 0.000 0.809 46 E CB -0.501 29.225 29.700 0.044 0.000 0.756 46 E HN 0.305 nan 8.360 nan 0.000 0.459 47 L N 1.395 122.682 121.223 0.108 0.000 2.012 47 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 47 L C 2.608 179.668 176.870 0.316 0.000 1.073 47 L CA 2.167 57.110 54.840 0.171 0.000 0.748 47 L CB -1.374 40.762 42.059 0.129 0.000 0.891 47 L HN 0.355 nan 8.230 nan 0.000 0.431 48 A N -0.734 122.219 122.820 0.221 0.000 2.070 48 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 48 A C 2.214 179.831 177.584 0.054 0.000 1.159 48 A CA 0.994 53.120 52.037 0.149 0.000 0.656 48 A CB -0.426 18.616 19.000 0.069 0.000 0.800 48 A HN 0.434 nan 8.150 nan 0.000 0.453 49 R N 0.015 120.563 120.500 0.080 0.000 2.236 49 R HA -0.015 4.324 4.340 -0.001 0.000 0.208 49 R C 0.092 176.429 176.300 0.062 0.000 1.036 49 R CA 0.314 56.438 56.100 0.040 0.000 1.001 49 R CB -0.177 30.147 30.300 0.040 0.000 0.896 49 R HN 0.516 nan 8.270 nan 0.000 0.464 50 D N 2.012 122.515 120.400 0.171 0.000 2.434 50 D HA -0.080 4.559 4.640 -0.001 0.000 0.252 50 D C -0.007 176.399 176.300 0.176 0.000 1.185 50 D CA 0.600 54.750 54.000 0.251 0.000 0.886 50 D CB 0.879 41.950 40.800 0.451 0.000 1.148 50 D HN 0.017 nan 8.370 nan 0.000 0.483 51 E N 2.634 122.893 120.200 0.099 0.000 2.569 51 E HA 0.025 4.374 4.350 -0.001 0.000 0.205 51 E C -0.346 176.306 176.600 0.086 0.000 1.006 51 E CA -0.314 56.090 56.400 0.007 0.000 0.985 51 E CB 0.236 29.921 29.700 -0.026 0.000 1.060 51 E HN 0.439 nan 8.360 nan 0.000 0.460 52 D N 1.786 122.310 120.400 0.207 0.000 2.359 52 D HA 0.073 4.712 4.640 -0.001 0.000 0.250 52 D C -1.646 174.803 176.300 0.249 0.000 1.264 52 D CA -2.267 51.844 54.000 0.185 0.000 0.911 52 D CB 1.380 42.275 40.800 0.159 0.000 1.056 52 D HN -0.150 nan 8.370 nan 0.000 0.499 53 P HA -0.192 nan 4.420 nan 0.000 0.219 53 P C 0.798 178.198 177.300 0.166 0.000 1.151 53 P CA 1.242 64.430 63.100 0.147 0.000 0.850 53 P CB 0.318 32.065 31.700 0.077 0.000 0.784 54 E N -1.565 118.708 120.200 0.122 0.000 2.285 54 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 54 E C 1.482 178.104 176.600 0.037 0.000 0.997 54 E CA 0.384 56.828 56.400 0.072 0.000 0.845 54 E CB -0.378 29.344 29.700 0.038 0.000 0.782 54 E HN 0.423 nan 8.360 nan 0.000 0.491 55 N N -0.668 118.054 118.700 0.036 0.000 2.494 55 N HA -0.043 4.696 4.740 -0.001 0.000 0.182 55 N C -0.459 174.780 175.510 -0.453 0.000 1.076 55 N CA 0.240 53.160 53.050 -0.218 0.000 0.908 55 N CB 0.285 38.590 38.487 -0.303 0.000 0.967 55 N HN 0.036 nan 8.380 nan 0.000 0.449 56 W N 1.100 122.400 121.300 -0.000 0.000 2.820 56 W HA 0.591 5.251 4.660 -0.000 0.000 0.350 56 W C -0.353 176.166 176.519 -0.000 0.000 1.116 56 W CA -0.868 56.477 57.345 -0.000 0.000 1.146 56 W CB 0.777 30.237 29.460 -0.000 0.000 1.433 56 W HN -0.262 nan 8.180 nan 0.000 0.561 57 I N -0.577 120.134 120.570 0.235 0.000 2.686 57 I HA 0.493 4.663 4.170 -0.001 0.000 0.295 57 I C -0.848 175.346 176.117 0.129 0.000 1.114 57 I CA -1.122 60.259 61.300 0.135 0.000 1.038 57 I CB 1.875 39.919 38.000 0.074 0.000 1.238 57 I HN 0.127 nan 8.210 nan 0.000 0.420 58 D N 4.806 125.258 120.400 0.087 0.000 2.472 58 D HA 0.167 4.806 4.640 -0.001 0.000 0.248 58 D C 1.244 177.578 176.300 0.056 0.000 1.174 58 D CA 0.506 54.543 54.000 0.062 0.000 0.883 58 D CB 1.872 42.695 40.800 0.039 0.000 1.149 58 D HN 0.742 nan 8.370 nan 0.000 0.488 59 A N 4.147 127.000 122.820 0.056 0.000 1.978 59 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 59 A C 1.697 179.300 177.584 0.032 0.000 1.170 59 A CA 1.167 53.233 52.037 0.048 0.000 0.636 59 A CB -0.324 18.703 19.000 0.045 0.000 0.810 59 A HN 0.629 nan 8.150 nan 0.000 0.448 60 E N 0.565 120.781 120.200 0.026 0.000 2.511 60 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 60 E C 1.008 177.619 176.600 0.019 0.000 1.066 60 E CA 0.880 57.292 56.400 0.019 0.000 0.871 60 E CB -0.483 29.226 29.700 0.014 0.000 0.863 60 E HN 0.775 nan 8.360 nan 0.000 0.520 61 E N 0.720 120.934 120.200 0.023 0.000 2.285 61 E HA 0.078 4.427 4.350 -0.001 0.000 0.194 61 E C 0.373 176.983 176.600 0.018 0.000 0.997 61 E CA 0.016 56.429 56.400 0.021 0.000 0.845 61 E CB 0.102 29.817 29.700 0.025 0.000 0.782 61 E HN 0.259 nan 8.360 nan 0.000 0.491 62 L N 3.121 124.355 121.223 0.019 0.000 2.418 62 L HA 0.189 4.528 4.340 -0.001 0.000 0.274 62 L C -2.053 174.825 176.870 0.012 0.000 1.135 62 L CA -1.693 53.156 54.840 0.015 0.000 0.870 62 L CB -0.235 41.834 42.059 0.017 0.000 1.154 62 L HN -0.159 nan 8.230 nan 0.000 0.462 63 P HA 0.152 nan 4.420 nan 0.000 0.278 63 P C -0.701 176.604 177.300 0.007 0.000 1.238 63 P CA -0.575 62.530 63.100 0.008 0.000 0.794 63 P CB 0.740 32.444 31.700 0.007 0.000 0.955 64 E N 3.182 123.386 120.200 0.006 0.000 2.003 64 E HA 0.213 4.562 4.350 -0.001 0.000 0.279 64 E C -1.876 174.727 176.600 0.005 0.000 1.132 64 E CA -1.832 54.572 56.400 0.006 0.000 0.888 64 E CB -1.056 28.647 29.700 0.005 0.000 1.056 64 E HN 0.289 nan 8.360 nan 0.000 0.399 65 P HA -0.138 nan 4.420 nan 0.000 0.272 65 P C -0.413 176.888 177.300 0.003 0.000 1.194 65 P CA 0.349 63.451 63.100 0.004 0.000 0.777 65 P CB 0.469 32.171 31.700 0.003 0.000 0.814 66 E N 1.257 121.459 120.200 0.003 0.000 2.283 66 E HA 0.226 4.575 4.350 -0.001 0.000 0.267 66 E C -0.277 176.324 176.600 0.002 0.000 1.045 66 E CA -0.261 56.140 56.400 0.002 0.000 0.884 66 E CB 0.704 30.406 29.700 0.002 0.000 1.106 66 E HN 0.314 nan 8.360 nan 0.000 0.408 67 D N 0.000 120.401 120.400 0.002 0.000 6.856 67 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 67 D CA 0.000 54.001 54.000 0.002 0.000 0.868 67 D CB 0.000 40.801 40.800 0.002 0.000 0.688 67 D HN 0.000 nan 8.370 nan 0.000 0.683