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 3lyh_1_A DATA FIRST_RESID 4 DATA SEQUENCE PHQIILLAHG SSDARWCETF EKLAEPTVES IENAAIAYXE LAEPSLDTIV DATA SEQUENCE NRAKGQGVEQ FTVVPLFLAA GRHLRKDVPA XIERLEAEHG VTIRLAEPIG DATA SEQUENCE KNPRLGLAIR DVVKEELERS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.261 177.300 -0.065 0.000 1.155 4 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 4 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 5 H N 0.665 119.630 119.070 -0.176 0.000 2.894 5 H HA 0.683 5.239 4.556 -0.000 0.000 0.367 5 H C -1.616 173.587 175.328 -0.208 0.000 1.144 5 H CA 0.104 56.014 56.048 -0.229 0.000 1.180 5 H CB 2.206 31.887 29.762 -0.134 0.000 1.758 5 H HN 0.602 nan 8.280 nan 0.000 0.541 6 Q N 4.282 123.501 119.800 -0.968 0.000 2.347 6 Q HA 0.462 4.802 4.340 -0.001 0.000 0.271 6 Q C -1.439 174.258 176.000 -0.505 0.000 1.064 6 Q CA -0.845 54.623 55.803 -0.558 0.000 0.800 6 Q CB 2.427 30.982 28.738 -0.305 0.000 1.304 6 Q HN 0.661 nan 8.270 nan 0.000 0.438 7 I N 4.486 124.932 120.570 -0.206 0.000 2.412 7 I HA 0.481 4.651 4.170 -0.001 0.000 0.296 7 I C -1.237 174.886 176.117 0.010 0.000 0.987 7 I CA -0.728 60.545 61.300 -0.046 0.000 1.180 7 I CB 0.904 38.933 38.000 0.048 0.000 1.340 7 I HN 0.640 nan 8.210 nan 0.000 0.455 8 I N 7.836 128.429 120.570 0.039 0.000 2.466 8 I HA 0.262 4.432 4.170 -0.001 0.000 0.289 8 I C -1.145 174.980 176.117 0.015 0.000 1.026 8 I CA -0.853 60.459 61.300 0.020 0.000 1.078 8 I CB 1.731 39.739 38.000 0.013 0.000 1.249 8 I HN 0.307 nan 8.210 nan 0.000 0.429 9 L N 6.758 127.975 121.223 -0.010 0.000 2.281 9 L HA 0.326 4.665 4.340 -0.001 0.000 0.285 9 L C -0.424 176.422 176.870 -0.040 0.000 1.074 9 L CA -0.127 54.708 54.840 -0.007 0.000 0.817 9 L CB 0.976 43.025 42.059 -0.017 0.000 1.168 9 L HN 0.402 nan 8.230 nan 0.000 0.434 10 L N 4.440 125.670 121.223 0.011 0.000 2.280 10 L HA 0.810 5.150 4.340 -0.001 0.000 0.287 10 L C -0.082 176.790 176.870 0.002 0.000 1.023 10 L CA -0.054 54.796 54.840 0.017 0.000 0.819 10 L CB 0.898 43.022 42.059 0.108 0.000 1.212 10 L HN 0.675 nan 8.230 nan 0.000 0.420 11 A N 3.009 125.773 122.820 -0.093 0.000 2.330 11 A HA 0.386 4.705 4.320 -0.001 0.000 0.329 11 A C 0.618 178.232 177.584 0.050 0.000 1.135 11 A CA -0.304 51.626 52.037 -0.178 0.000 0.817 11 A CB 0.538 19.421 19.000 -0.196 0.000 1.269 11 A HN 0.939 nan 8.150 nan 0.000 0.469 12 H N 0.984 120.007 119.070 -0.077 0.000 2.289 12 H HA 0.221 4.776 4.556 -0.001 0.000 0.296 12 H C 1.033 176.351 175.328 -0.018 0.000 1.091 12 H CA 2.464 58.577 56.048 0.108 0.000 1.274 12 H CB -0.041 29.739 29.762 0.031 0.000 1.364 12 H HN 1.697 nan 8.280 nan 0.000 0.490 13 G N -1.291 107.436 108.800 -0.122 0.000 2.650 13 G HA2 0.180 4.140 3.960 -0.001 0.000 0.686 13 G HA3 0.180 4.140 3.960 -0.001 0.000 0.686 13 G C -0.897 173.555 174.900 -0.746 0.000 1.205 13 G CA -0.031 44.840 45.100 -0.380 0.000 0.781 13 G HN 0.732 nan 8.290 nan 0.000 0.648 14 S N -0.939 114.389 115.700 -0.621 0.000 2.552 14 S HA 0.718 5.188 4.470 -0.001 0.000 0.272 14 S C 0.887 175.319 174.600 -0.281 0.000 1.150 14 S CA 0.624 58.511 58.200 -0.521 0.000 0.849 14 S CB 1.388 64.141 63.200 -0.744 0.000 1.113 14 S HN 1.555 nan 8.310 nan 0.000 0.458 15 S N 1.399 116.982 115.700 -0.195 0.000 2.562 15 S HA 0.096 4.565 4.470 -0.001 0.000 0.221 15 S C 0.127 174.688 174.600 -0.066 0.000 0.975 15 S CA 0.102 58.232 58.200 -0.117 0.000 0.918 15 S CB -0.216 62.929 63.200 -0.091 0.000 0.772 15 S HN 0.702 nan 8.310 nan 0.000 0.531 16 D N 1.646 122.015 120.400 -0.052 0.000 2.336 16 D HA 0.422 5.061 4.640 -0.001 0.000 0.249 16 D C 0.992 177.344 176.300 0.087 0.000 1.213 16 D CA -0.093 53.925 54.000 0.030 0.000 0.870 16 D CB 1.082 41.923 40.800 0.068 0.000 1.076 16 D HN 0.060 nan 8.370 nan 0.000 0.483 17 A N 5.131 127.987 122.820 0.060 0.000 1.986 17 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 17 A C 2.092 179.742 177.584 0.110 0.000 1.171 17 A CA 1.347 53.425 52.037 0.068 0.000 0.640 17 A CB -0.243 18.782 19.000 0.042 0.000 0.811 17 A HN 0.692 nan 8.150 nan 0.000 0.451 18 R N -2.453 118.120 120.500 0.122 0.000 2.092 18 R HA -0.170 4.170 4.340 -0.001 0.000 0.231 18 R C 2.013 178.429 176.300 0.192 0.000 1.119 18 R CA 1.505 57.680 56.100 0.125 0.000 0.970 18 R CB -0.373 29.991 30.300 0.106 0.000 0.864 18 R HN 0.788 nan 8.270 nan 0.000 0.440 19 W N 0.735 122.071 121.300 0.061 0.000 2.355 19 W HA -0.232 4.428 4.660 -0.001 0.000 0.309 19 W C 2.059 178.690 176.519 0.188 0.000 1.206 19 W CA 1.181 58.603 57.345 0.128 0.000 1.284 19 W CB -0.259 29.244 29.460 0.071 0.000 1.145 19 W HN 0.041 nan 8.180 nan 0.000 0.502 20 C N 0.129 119.710 119.300 0.468 0.000 2.413 20 C HA -0.185 4.274 4.460 -0.001 0.000 0.277 20 C C 2.477 177.604 174.990 0.229 0.000 1.265 20 C CA 1.529 60.738 59.018 0.319 0.000 1.752 20 C CB -1.450 26.350 27.740 0.100 0.000 1.998 20 C HN 0.479 nan 8.230 nan 0.000 0.489 21 E N 1.251 121.538 120.200 0.147 0.000 2.072 21 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 21 E C 2.030 178.650 176.600 0.033 0.000 0.985 21 E CA 2.020 58.470 56.400 0.083 0.000 0.801 21 E CB -0.562 29.171 29.700 0.055 0.000 0.750 21 E HN 0.538 nan 8.360 nan 0.000 0.452 22 T N 0.044 114.590 114.554 -0.012 0.000 2.746 22 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 22 T C 1.429 175.967 174.700 -0.270 0.000 1.039 22 T CA 1.466 63.469 62.100 -0.161 0.000 1.142 22 T CB -0.478 68.239 68.868 -0.252 0.000 0.866 22 T HN 0.143 nan 8.240 nan 0.000 0.444 23 F N 1.571 121.365 119.950 -0.259 0.000 2.186 23 F HA -0.006 4.521 4.527 -0.001 0.000 0.299 23 F C 2.585 178.345 175.800 -0.066 0.000 1.090 23 F CA 0.729 58.604 58.000 -0.209 0.000 1.307 23 F CB -0.305 38.558 39.000 -0.229 0.000 1.019 23 F HN 0.072 nan 8.300 nan 0.000 0.489 24 E N 0.240 120.534 120.200 0.157 0.000 2.077 24 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 24 E C 2.119 178.726 176.600 0.012 0.000 0.989 24 E CA 1.144 57.604 56.400 0.100 0.000 0.800 24 E CB -0.323 29.448 29.700 0.119 0.000 0.746 24 E HN 0.204 nan 8.360 nan 0.000 0.452 25 K N 1.196 121.579 120.400 -0.029 0.000 2.057 25 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 25 K C 2.216 178.757 176.600 -0.098 0.000 1.050 25 K CA 0.687 56.937 56.287 -0.061 0.000 0.935 25 K CB -0.455 32.001 32.500 -0.073 0.000 0.715 25 K HN 0.041 nan 8.250 nan 0.000 0.439 26 L N -0.087 121.035 121.223 -0.169 0.000 2.079 26 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 26 L C 2.268 179.068 176.870 -0.117 0.000 1.081 26 L CA 1.453 56.172 54.840 -0.202 0.000 0.752 26 L CB -0.462 41.364 42.059 -0.388 0.000 0.896 26 L HN 0.278 nan 8.230 nan 0.000 0.433 27 A N -1.045 121.733 122.820 -0.071 0.000 2.123 27 A HA -0.133 4.187 4.320 -0.001 0.000 0.214 27 A C 2.092 179.660 177.584 -0.028 0.000 1.152 27 A CA 0.915 52.930 52.037 -0.036 0.000 0.728 27 A CB -0.194 18.797 19.000 -0.015 0.000 0.814 27 A HN 0.316 nan 8.150 nan 0.000 0.464 28 E N 0.780 120.963 120.200 -0.030 0.000 2.077 28 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 28 E C -0.790 175.799 176.600 -0.019 0.000 0.989 28 E CA 1.837 58.226 56.400 -0.019 0.000 0.800 28 E CB -0.924 28.765 29.700 -0.018 0.000 0.746 28 E HN 0.427 nan 8.360 nan 0.000 0.452 29 P HA -0.071 nan 4.420 nan 0.000 0.217 29 P C 1.136 178.427 177.300 -0.015 0.000 1.150 29 P CA 1.750 64.838 63.100 -0.021 0.000 0.832 29 P CB -0.038 31.646 31.700 -0.026 0.000 0.787 30 T N -0.661 113.884 114.554 -0.016 0.000 2.708 30 T HA -0.105 4.245 4.350 -0.001 0.000 0.266 30 T C 1.850 176.546 174.700 -0.006 0.000 1.037 30 T CA 1.325 63.420 62.100 -0.008 0.000 1.146 30 T CB -1.096 67.768 68.868 -0.008 0.000 0.865 30 T HN -0.118 nan 8.240 nan 0.000 0.435 31 V N 1.393 121.303 119.914 -0.008 0.000 2.407 31 V HA -0.165 3.955 4.120 -0.001 0.000 0.248 31 V C 2.463 178.555 176.094 -0.003 0.000 1.055 31 V CA 1.675 63.972 62.300 -0.005 0.000 1.049 31 V CB -0.577 31.243 31.823 -0.005 0.000 0.662 31 V HN 0.529 nan 8.190 nan 0.000 0.455 32 E N -0.586 119.611 120.200 -0.005 0.000 2.152 32 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 32 E C 2.372 178.970 176.600 -0.003 0.000 0.983 32 E CA 1.328 57.726 56.400 -0.004 0.000 0.818 32 E CB -0.080 29.617 29.700 -0.005 0.000 0.758 32 E HN 0.512 nan 8.360 nan 0.000 0.467 33 S N -0.349 115.349 115.700 -0.003 0.000 2.441 33 S HA 0.105 4.574 4.470 -0.001 0.000 0.224 33 S C 0.727 175.328 174.600 0.001 0.000 1.043 33 S CA 0.007 58.206 58.200 -0.002 0.000 0.948 33 S CB 0.321 63.519 63.200 -0.002 0.000 0.810 33 S HN 0.018 nan 8.310 nan 0.000 0.504 34 I N 2.423 122.995 120.570 0.003 0.000 2.339 34 I HA 0.404 4.574 4.170 -0.001 0.000 0.290 34 I C 0.300 176.419 176.117 0.004 0.000 0.994 34 I CA -0.602 60.702 61.300 0.007 0.000 1.191 34 I CB 1.453 39.461 38.000 0.013 0.000 1.343 34 I HN 0.250 nan 8.210 nan 0.000 0.458 35 E N 5.732 125.935 120.200 0.004 0.000 2.585 35 E HA -0.049 4.300 4.350 -0.001 0.000 0.252 35 E C 0.743 177.339 176.600 -0.007 0.000 0.981 35 E CA 0.041 56.441 56.400 -0.001 0.000 0.943 35 E CB -0.330 29.370 29.700 0.000 0.000 0.923 35 E HN 0.801 nan 8.360 nan 0.000 0.486 36 N N -1.043 117.652 118.700 -0.009 0.000 2.857 36 N HA -0.200 4.540 4.740 -0.001 0.000 0.242 36 N C 0.566 176.068 175.510 -0.013 0.000 0.983 36 N CA 1.131 54.173 53.050 -0.013 0.000 0.934 36 N CB -1.871 36.602 38.487 -0.025 0.000 1.115 36 N HN 1.428 nan 8.380 nan 0.000 0.593 37 A N 0.270 123.084 122.820 -0.009 0.000 2.561 37 A HA 0.540 4.859 4.320 -0.001 0.000 0.234 37 A C 0.783 178.363 177.584 -0.007 0.000 1.055 37 A CA 0.916 52.949 52.037 -0.007 0.000 0.756 37 A CB 0.341 19.341 19.000 -0.000 0.000 0.986 37 A HN 0.708 nan 8.150 nan 0.000 0.505 38 A N 1.825 124.639 122.820 -0.011 0.000 2.572 38 A HA 0.654 4.974 4.320 -0.001 0.000 0.295 38 A C -0.546 177.008 177.584 -0.051 0.000 1.072 38 A CA -0.487 51.537 52.037 -0.023 0.000 0.691 38 A CB 0.827 19.817 19.000 -0.016 0.000 1.291 38 A HN 1.197 nan 8.150 nan 0.000 0.404 39 I N 1.175 121.694 120.570 -0.085 0.000 2.440 39 I HA 0.642 4.812 4.170 -0.001 0.000 0.294 39 I C 0.259 176.214 176.117 -0.270 0.000 0.995 39 I CA -0.087 61.102 61.300 -0.184 0.000 1.306 39 I CB 1.293 39.165 38.000 -0.214 0.000 1.407 39 I HN 0.896 nan 8.210 nan 0.000 0.501 40 A N 6.133 128.748 122.820 -0.343 0.000 2.469 40 A HA 0.753 5.073 4.320 -0.001 0.000 0.299 40 A C -1.788 175.524 177.584 -0.453 0.000 1.098 40 A CA -0.409 51.434 52.037 -0.323 0.000 0.737 40 A CB 1.122 20.041 19.000 -0.134 0.000 1.312 40 A HN 0.670 nan 8.150 nan 0.000 0.414 44 L N -2.555 118.591 121.223 -0.128 0.000 4.977 44 L HA -0.311 4.029 4.340 -0.001 0.000 0.398 44 L C 0.317 177.092 176.870 -0.157 0.000 0.818 44 L CA 1.643 56.397 54.840 -0.144 0.000 2.090 44 L CB -1.714 40.234 42.059 -0.185 0.000 1.320 44 L HN 0.813 nan 8.230 nan 0.000 0.615 45 A N -0.225 122.483 122.820 -0.188 0.000 2.401 45 A HA 0.730 5.049 4.320 -0.001 0.000 0.310 45 A C -0.236 177.335 177.584 -0.020 0.000 1.075 45 A CA -0.458 51.436 52.037 -0.237 0.000 0.746 45 A CB 1.781 20.351 19.000 -0.717 0.000 1.277 45 A HN 0.079 nan 8.150 nan 0.000 0.425 46 E N 1.703 121.924 120.200 0.036 0.000 2.242 46 E HA 0.475 4.824 4.350 -0.001 0.000 0.275 46 E C -2.353 174.407 176.600 0.266 0.000 1.002 46 E CA -1.488 54.989 56.400 0.128 0.000 0.841 46 E CB 1.526 31.262 29.700 0.061 0.000 1.109 46 E HN 0.503 nan 8.360 nan 0.000 0.394 47 P HA 0.089 nan 4.420 nan 0.000 0.286 47 P C -0.336 177.038 177.300 0.124 0.000 1.261 47 P CA -0.434 62.740 63.100 0.123 0.000 0.821 47 P CB 1.005 32.738 31.700 0.055 0.000 1.013 48 S N 2.045 117.786 115.700 0.069 0.000 2.608 48 S HA 0.125 4.595 4.470 -0.001 0.000 0.261 48 S C 1.569 176.161 174.600 -0.013 0.000 1.314 48 S CA -0.627 57.596 58.200 0.038 0.000 0.992 48 S CB 0.058 63.269 63.200 0.019 0.000 0.935 48 S HN 0.402 nan 8.310 nan 0.000 0.564 49 L N 0.404 121.609 121.223 -0.030 0.000 2.079 49 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 49 L C 2.384 179.185 176.870 -0.115 0.000 1.081 49 L CA 1.700 56.492 54.840 -0.079 0.000 0.752 49 L CB -0.649 41.366 42.059 -0.072 0.000 0.896 49 L HN 0.778 nan 8.230 nan 0.000 0.433 50 D N -0.774 119.590 120.400 -0.060 0.000 2.104 50 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 50 D C 1.990 178.217 176.300 -0.122 0.000 0.994 50 D CA 1.903 55.869 54.000 -0.057 0.000 0.830 50 D CB 0.035 40.872 40.800 0.060 0.000 0.959 50 D HN 0.326 nan 8.370 nan 0.000 0.452 51 T N 1.690 116.207 114.554 -0.063 0.000 2.684 51 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 51 T C 2.052 176.707 174.700 -0.075 0.000 1.036 51 T CA 0.539 62.608 62.100 -0.052 0.000 1.148 51 T CB -0.021 68.839 68.868 -0.013 0.000 0.863 51 T HN 0.078 nan 8.240 nan 0.000 0.436 52 I N 1.047 121.567 120.570 -0.084 0.000 2.179 52 I HA -0.103 4.067 4.170 -0.001 0.000 0.242 52 I C 2.574 178.621 176.117 -0.117 0.000 1.088 52 I CA 1.050 62.304 61.300 -0.076 0.000 1.357 52 I CB -1.498 36.461 38.000 -0.068 0.000 1.051 52 I HN 0.125 nan 8.210 nan 0.000 0.409 53 V N 1.422 121.166 119.914 -0.284 0.000 2.295 53 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 53 V C 2.344 178.253 176.094 -0.309 0.000 1.049 53 V CA 1.710 63.727 62.300 -0.471 0.000 1.024 53 V CB -0.808 30.574 31.823 -0.735 0.000 0.648 53 V HN 0.409 nan 8.190 nan 0.000 0.447 54 N N 0.215 118.703 118.700 -0.352 0.000 2.069 54 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 54 N C 1.998 177.470 175.510 -0.064 0.000 1.031 54 N CA 1.520 54.448 53.050 -0.204 0.000 0.852 54 N CB -0.330 38.082 38.487 -0.125 0.000 1.018 54 N HN 0.479 nan 8.380 nan 0.000 0.423 55 R N 0.651 121.125 120.500 -0.043 0.000 2.073 55 R HA 0.000 4.340 4.340 -0.001 0.000 0.234 55 R C 2.222 178.539 176.300 0.029 0.000 1.134 55 R CA 1.279 57.378 56.100 -0.001 0.000 0.952 55 R CB -0.394 29.907 30.300 0.000 0.000 0.850 55 R HN 0.192 nan 8.270 nan 0.000 0.433 56 A N 1.537 124.401 122.820 0.074 0.000 1.902 56 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 56 A C 2.103 179.755 177.584 0.112 0.000 1.181 56 A CA 1.487 53.601 52.037 0.129 0.000 0.623 56 A CB -0.381 18.823 19.000 0.339 0.000 0.818 56 A HN 0.221 nan 8.150 nan 0.000 0.443 57 K N -0.716 119.772 120.400 0.147 0.000 2.057 57 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 57 K C 2.053 178.686 176.600 0.056 0.000 1.049 57 K CA 1.291 57.646 56.287 0.114 0.000 0.931 57 K CB -0.543 32.022 32.500 0.107 0.000 0.714 57 K HN 0.406 nan 8.250 nan 0.000 0.440 58 G N 0.703 109.526 108.800 0.039 0.000 2.475 58 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.220 58 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.220 58 G C 1.086 175.997 174.900 0.019 0.000 1.125 58 G CA 0.673 45.789 45.100 0.026 0.000 0.755 58 G HN 0.460 nan 8.290 nan 0.000 0.565 59 Q N -0.562 119.249 119.800 0.017 0.000 2.403 59 Q HA 0.342 4.682 4.340 -0.001 0.000 0.203 59 Q C 1.629 177.626 176.000 -0.005 0.000 0.932 59 Q CA 0.315 56.121 55.803 0.005 0.000 0.945 59 Q CB 0.459 29.198 28.738 0.001 0.000 1.045 59 Q HN 0.493 nan 8.270 nan 0.000 0.511 60 G N -0.054 108.746 108.800 -0.000 0.000 2.179 60 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.220 60 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.220 60 G C 0.020 174.899 174.900 -0.036 0.000 0.990 60 G CA -0.208 44.885 45.100 -0.010 0.000 0.646 60 G HN 0.190 nan 8.290 nan 0.000 0.517 61 V N 0.767 120.644 119.914 -0.061 0.000 2.406 61 V HA 0.509 4.629 4.120 -0.001 0.000 0.272 61 V C 0.851 176.851 176.094 -0.157 0.000 1.043 61 V CA 0.307 62.495 62.300 -0.187 0.000 0.915 61 V CB 1.378 32.994 31.823 -0.345 0.000 0.988 61 V HN 0.412 nan 8.190 nan 0.000 0.466 62 E N 2.380 122.484 120.200 -0.160 0.000 2.630 62 E HA 0.190 4.539 4.350 -0.001 0.000 0.218 62 E C -0.290 176.305 176.600 -0.008 0.000 0.977 62 E CA -0.169 56.240 56.400 0.016 0.000 1.038 62 E CB 0.828 30.565 29.700 0.063 0.000 1.051 62 E HN 0.604 nan 8.360 nan 0.000 0.487 63 Q N 0.314 119.945 119.800 -0.282 0.000 2.330 63 Q HA 0.465 4.805 4.340 -0.001 0.000 0.269 63 Q C -1.014 174.733 176.000 -0.423 0.000 1.022 63 Q CA -0.194 55.540 55.803 -0.115 0.000 0.796 63 Q CB 1.704 30.460 28.738 0.032 0.000 1.271 63 Q HN 0.001 nan 8.270 nan 0.000 0.450 64 F N -0.274 119.717 119.950 0.067 0.000 2.599 64 F HA 0.529 5.056 4.527 -0.000 0.000 0.311 64 F C 0.120 175.971 175.800 0.084 0.000 1.076 64 F CA -0.698 57.254 58.000 -0.080 0.000 0.937 64 F CB 2.345 41.306 39.000 -0.065 0.000 1.282 64 F HN 0.118 nan 8.300 nan 0.000 0.460 65 T N 1.860 116.561 114.554 0.245 0.000 2.841 65 T HA 0.552 4.901 4.350 -0.001 0.000 0.285 65 T C -1.023 173.770 174.700 0.154 0.000 0.991 65 T CA -0.587 61.663 62.100 0.250 0.000 0.966 65 T CB 1.611 70.674 68.868 0.326 0.000 0.962 65 T HN 0.286 nan 8.240 nan 0.000 0.438 66 V N 4.104 124.092 119.914 0.124 0.000 2.370 66 V HA 0.386 4.506 4.120 -0.001 0.000 0.279 66 V C -0.117 176.033 176.094 0.093 0.000 1.029 66 V CA -0.642 61.711 62.300 0.089 0.000 0.870 66 V CB 1.527 33.390 31.823 0.066 0.000 0.984 66 V HN 0.715 nan 8.190 nan 0.000 0.451 67 V N 8.226 128.192 119.914 0.087 0.000 2.311 67 V HA 0.330 4.449 4.120 -0.001 0.000 0.275 67 V C -2.413 173.752 176.094 0.119 0.000 1.022 67 V CA -2.030 60.326 62.300 0.094 0.000 0.830 67 V CB 1.563 33.431 31.823 0.076 0.000 1.012 67 V HN 0.730 nan 8.190 nan 0.000 0.452 68 P HA 0.227 nan 4.420 nan 0.000 0.276 68 P C -0.042 177.417 177.300 0.265 0.000 1.253 68 P CA -0.091 63.190 63.100 0.301 0.000 0.766 68 P CB 0.486 32.426 31.700 0.401 0.000 0.845 69 L N 4.628 125.926 121.223 0.125 0.000 2.437 69 L HA 0.271 4.611 4.340 -0.001 0.000 0.243 69 L C -0.320 176.479 176.870 -0.119 0.000 1.346 69 L CA 0.173 55.037 54.840 0.041 0.000 1.233 69 L CB -1.155 40.955 42.059 0.085 0.000 1.436 69 L HN 0.326 nan 8.230 nan 0.000 0.416 70 F N -0.501 119.553 119.950 0.174 0.000 2.540 70 F HA 0.309 4.835 4.527 -0.001 0.000 0.317 70 F C 0.950 176.822 175.800 0.119 0.000 1.104 70 F CA -0.681 57.422 58.000 0.171 0.000 0.913 70 F CB 1.877 40.964 39.000 0.144 0.000 1.170 70 F HN -0.005 nan 8.300 nan 0.000 0.450 71 L N 2.106 123.496 121.223 0.279 0.000 2.141 71 L HA 0.143 4.483 4.340 -0.001 0.000 0.209 71 L C 0.860 177.829 176.870 0.166 0.000 1.094 71 L CA 0.890 55.836 54.840 0.176 0.000 0.763 71 L CB -0.313 41.821 42.059 0.125 0.000 0.908 71 L HN 0.677 nan 8.230 nan 0.000 0.437 72 A N -0.995 121.946 122.820 0.201 0.000 2.609 72 A HA 0.800 5.119 4.320 -0.001 0.000 0.291 72 A C -1.565 176.071 177.584 0.087 0.000 1.096 72 A CA -0.102 52.009 52.037 0.124 0.000 0.684 72 A CB 1.216 20.267 19.000 0.084 0.000 1.282 72 A HN -0.035 nan 8.150 nan 0.000 0.412 73 A N 0.496 123.321 122.820 0.009 0.000 2.311 73 A HA 0.737 5.056 4.320 -0.001 0.000 0.306 73 A C 0.487 178.042 177.584 -0.048 0.000 1.189 73 A CA 0.112 52.101 52.037 -0.080 0.000 0.791 73 A CB 0.539 19.468 19.000 -0.118 0.000 1.172 73 A HN 2.061 nan 8.150 nan 0.000 0.481 74 G N 0.273 109.046 108.800 -0.045 0.000 2.611 74 G HA2 0.323 4.283 3.960 -0.001 0.000 0.273 74 G HA3 0.323 4.283 3.960 -0.001 0.000 0.273 74 G C 1.041 175.899 174.900 -0.069 0.000 1.305 74 G CA 0.204 45.278 45.100 -0.043 0.000 1.010 74 G HN 0.907 nan 8.290 nan 0.000 0.509 75 R N -1.240 119.190 120.500 -0.115 0.000 2.096 75 R HA -0.140 4.200 4.340 -0.001 0.000 0.240 75 R C 2.464 178.675 176.300 -0.148 0.000 1.139 75 R CA 2.447 58.451 56.100 -0.161 0.000 0.952 75 R CB -1.491 28.660 30.300 -0.248 0.000 0.854 75 R HN 0.762 nan 8.270 nan 0.000 0.436 76 H N 0.372 119.424 119.070 -0.029 0.000 2.293 76 H HA 0.024 4.579 4.556 -0.001 0.000 0.300 76 H C 2.310 177.608 175.328 -0.050 0.000 1.082 76 H CA 2.018 58.048 56.048 -0.030 0.000 1.308 76 H CB -0.647 29.104 29.762 -0.019 0.000 1.375 76 H HN 0.263 nan 8.280 nan 0.000 0.495 77 L N 0.439 121.684 121.223 0.036 0.000 2.042 77 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 77 L C 2.813 179.641 176.870 -0.070 0.000 1.076 77 L CA 1.153 55.947 54.840 -0.077 0.000 0.749 77 L CB -0.275 41.645 42.059 -0.232 0.000 0.893 77 L HN 0.200 nan 8.230 nan 0.000 0.432 78 R N -0.358 120.110 120.500 -0.054 0.000 2.127 78 R HA -0.205 4.135 4.340 -0.001 0.000 0.238 78 R C 2.268 178.557 176.300 -0.019 0.000 1.134 78 R CA 1.306 57.382 56.100 -0.040 0.000 0.975 78 R CB -0.161 30.116 30.300 -0.038 0.000 0.865 78 R HN 0.341 nan 8.270 nan 0.000 0.447 79 K N 0.292 120.690 120.400 -0.003 0.000 2.128 79 K HA -0.072 4.248 4.320 -0.001 0.000 0.202 79 K C 0.992 177.598 176.600 0.010 0.000 1.050 79 K CA 1.156 57.450 56.287 0.010 0.000 0.966 79 K CB 0.320 32.839 32.500 0.031 0.000 0.759 79 K HN -0.035 nan 8.250 nan 0.000 0.454 80 D N 0.495 120.903 120.400 0.013 0.000 2.194 80 D HA -0.082 4.558 4.640 -0.001 0.000 0.204 80 D C 1.951 178.247 176.300 -0.008 0.000 0.964 80 D CA 0.654 54.657 54.000 0.004 0.000 0.846 80 D CB 0.078 40.881 40.800 0.006 0.000 0.962 80 D HN -0.004 nan 8.370 nan 0.000 0.490 81 V N 1.614 121.516 119.914 -0.020 0.000 2.270 81 V HA -0.142 3.978 4.120 -0.001 0.000 0.245 81 V C -0.655 175.439 176.094 -0.001 0.000 1.043 81 V CA 1.557 63.849 62.300 -0.014 0.000 1.014 81 V CB -1.389 30.415 31.823 -0.032 0.000 0.645 81 V HN 0.132 nan 8.190 nan 0.000 0.447 82 P HA -0.044 nan 4.420 nan 0.000 0.218 82 P C 0.751 178.055 177.300 0.006 0.000 1.149 82 P CA 1.511 64.615 63.100 0.007 0.000 0.817 82 P CB -0.114 31.590 31.700 0.006 0.000 0.785 86 E N 1.813 122.019 120.200 0.009 0.000 2.077 86 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 86 E C 2.021 178.621 176.600 -0.000 0.000 0.989 86 E CA 1.084 57.489 56.400 0.008 0.000 0.800 86 E CB -0.096 29.608 29.700 0.006 0.000 0.746 86 E HN 0.267 nan 8.360 nan 0.000 0.452 87 R N 1.119 121.615 120.500 -0.007 0.000 2.073 87 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 87 R C 2.530 178.814 176.300 -0.028 0.000 1.134 87 R CA 0.987 57.074 56.100 -0.022 0.000 0.952 87 R CB -0.755 29.532 30.300 -0.022 0.000 0.850 87 R HN 0.207 nan 8.270 nan 0.000 0.433 88 L N 0.677 121.902 121.223 0.003 0.000 2.046 88 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 88 L C 2.515 179.429 176.870 0.073 0.000 1.077 88 L CA 1.647 56.524 54.840 0.062 0.000 0.747 88 L CB -0.388 41.698 42.059 0.045 0.000 0.896 88 L HN 0.263 nan 8.230 nan 0.000 0.432 89 E N -0.097 120.126 120.200 0.038 0.000 2.077 89 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 89 E C 2.291 178.912 176.600 0.034 0.000 0.989 89 E CA 1.221 57.652 56.400 0.052 0.000 0.800 89 E CB -0.180 29.548 29.700 0.047 0.000 0.746 89 E HN 0.526 nan 8.360 nan 0.000 0.452 90 A N 1.281 124.101 122.820 -0.001 0.000 1.898 90 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 90 A C 2.060 179.606 177.584 -0.062 0.000 1.181 90 A CA 1.502 53.527 52.037 -0.021 0.000 0.620 90 A CB -0.396 18.589 19.000 -0.026 0.000 0.819 90 A HN 0.235 nan 8.150 nan 0.000 0.442 91 E N -1.183 118.935 120.200 -0.137 0.000 2.072 91 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 91 E C 1.474 177.882 176.600 -0.320 0.000 0.985 91 E CA 1.173 57.401 56.400 -0.286 0.000 0.801 91 E CB -0.111 29.304 29.700 -0.475 0.000 0.750 91 E HN 0.748 nan 8.360 nan 0.000 0.452 92 H N -1.397 117.668 119.070 -0.008 0.000 2.622 92 H HA 0.195 4.751 4.556 -0.001 0.000 0.269 92 H C 0.842 176.187 175.328 0.027 0.000 0.977 92 H CA 0.742 56.792 56.048 0.002 0.000 1.179 92 H CB 1.067 30.817 29.762 -0.020 0.000 1.458 92 H HN 0.325 nan 8.280 nan 0.000 0.531 93 G N 1.928 110.795 108.800 0.112 0.000 2.333 93 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.296 93 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.296 93 G C 0.318 175.294 174.900 0.126 0.000 1.059 93 G CA 0.598 45.754 45.100 0.093 0.000 1.050 93 G HN 0.469 nan 8.290 nan 0.000 0.508 94 V N -3.700 116.305 119.914 0.151 0.000 3.141 94 V HA 0.979 5.098 4.120 -0.001 0.000 0.312 94 V C 0.138 176.339 176.094 0.179 0.000 1.157 94 V CA -0.576 61.848 62.300 0.206 0.000 1.041 94 V CB 2.190 34.208 31.823 0.325 0.000 1.071 94 V HN 0.462 nan 8.190 nan 0.000 0.441 95 T N 3.098 117.783 114.554 0.218 0.000 2.779 95 T HA 0.751 5.100 4.350 -0.001 0.000 0.280 95 T C -0.470 174.378 174.700 0.246 0.000 0.987 95 T CA 0.026 62.231 62.100 0.175 0.000 0.966 95 T CB 0.703 69.647 68.868 0.127 0.000 0.933 95 T HN 0.636 nan 8.240 nan 0.000 0.442 96 I N 2.847 123.525 120.570 0.180 0.000 2.439 96 I HA 0.426 4.596 4.170 -0.001 0.000 0.285 96 I C 0.113 176.309 176.117 0.132 0.000 1.021 96 I CA -0.841 60.569 61.300 0.183 0.000 1.091 96 I CB 1.914 39.974 38.000 0.100 0.000 1.242 96 I HN 0.331 nan 8.210 nan 0.000 0.439 97 R N 5.731 126.320 120.500 0.149 0.000 2.265 97 R HA 0.440 4.779 4.340 -0.001 0.000 0.314 97 R C -1.095 175.266 176.300 0.101 0.000 1.053 97 R CA -0.708 55.458 56.100 0.109 0.000 0.931 97 R CB 0.998 31.361 30.300 0.105 0.000 1.024 97 R HN 0.507 nan 8.270 nan 0.000 0.457 98 L N 4.981 126.249 121.223 0.075 0.000 2.268 98 L HA 0.387 4.727 4.340 -0.001 0.000 0.289 98 L C -0.361 176.549 176.870 0.066 0.000 1.064 98 L CA 0.171 55.053 54.840 0.069 0.000 0.824 98 L CB 0.796 42.886 42.059 0.053 0.000 1.202 98 L HN 0.808 nan 8.230 nan 0.000 0.433 99 A N 4.418 127.284 122.820 0.076 0.000 2.346 99 A HA 0.401 4.721 4.320 -0.001 0.000 0.252 99 A C 0.258 177.883 177.584 0.068 0.000 1.089 99 A CA -0.543 51.536 52.037 0.069 0.000 0.797 99 A CB 0.096 19.142 19.000 0.076 0.000 1.047 99 A HN 0.698 nan 8.150 nan 0.000 0.494 100 E N 0.998 121.234 120.200 0.060 0.000 2.418 100 E HA 0.184 4.534 4.350 -0.001 0.000 0.261 100 E C -2.186 174.464 176.600 0.084 0.000 1.070 100 E CA -1.403 55.033 56.400 0.060 0.000 0.931 100 E CB -0.369 29.360 29.700 0.049 0.000 0.954 100 E HN 0.403 nan 8.360 nan 0.000 0.439 101 P HA 0.010 nan 4.420 nan 0.000 0.269 101 P C 1.167 178.539 177.300 0.120 0.000 1.209 101 P CA 0.106 63.295 63.100 0.149 0.000 0.776 101 P CB 0.299 32.099 31.700 0.167 0.000 0.876 102 I N -0.129 120.517 120.570 0.127 0.000 2.335 102 I HA -0.133 4.037 4.170 -0.001 0.000 0.251 102 I C 1.971 178.132 176.117 0.075 0.000 1.129 102 I CA 1.846 63.197 61.300 0.085 0.000 1.402 102 I CB -1.380 36.660 38.000 0.067 0.000 1.069 102 I HN 0.326 nan 8.210 nan 0.000 0.424 103 G N 1.288 110.146 108.800 0.098 0.000 2.498 103 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.219 103 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.219 103 G C 1.642 176.577 174.900 0.059 0.000 1.119 103 G CA 0.390 45.537 45.100 0.078 0.000 0.766 103 G HN 0.465 nan 8.290 nan 0.000 0.552 104 K N 0.031 120.467 120.400 0.059 0.000 2.418 104 K HA 0.031 4.351 4.320 -0.001 0.000 0.195 104 K C 0.610 177.231 176.600 0.035 0.000 1.035 104 K CA -0.265 56.048 56.287 0.044 0.000 1.003 104 K CB 0.098 32.624 32.500 0.043 0.000 0.793 104 K HN 0.165 nan 8.250 nan 0.000 0.494 105 N N 1.561 120.283 118.700 0.036 0.000 2.472 105 N HA 0.047 4.786 4.740 -0.001 0.000 0.277 105 N C -2.038 173.485 175.510 0.021 0.000 1.081 105 N CA -1.638 51.428 53.050 0.027 0.000 0.973 105 N CB 1.478 39.981 38.487 0.028 0.000 1.105 105 N HN -0.173 nan 8.380 nan 0.000 0.470 106 P HA -0.092 nan 4.420 nan 0.000 0.219 106 P C 0.849 178.154 177.300 0.009 0.000 1.146 106 P CA 1.123 64.231 63.100 0.012 0.000 0.808 106 P CB 0.306 32.012 31.700 0.010 0.000 0.779 107 R N -0.938 119.567 120.500 0.008 0.000 2.159 107 R HA -0.091 4.249 4.340 -0.001 0.000 0.237 107 R C 2.120 178.421 176.300 0.001 0.000 1.131 107 R CA 0.907 57.010 56.100 0.004 0.000 0.982 107 R CB -0.870 29.432 30.300 0.003 0.000 0.868 107 R HN 0.200 nan 8.270 nan 0.000 0.453 108 L N -0.660 120.566 121.223 0.005 0.000 2.109 108 L HA 0.000 4.340 4.340 -0.001 0.000 0.207 108 L C 2.460 179.331 176.870 0.002 0.000 1.086 108 L CA 1.713 56.554 54.840 0.002 0.000 0.760 108 L CB -0.787 41.278 42.059 0.010 0.000 0.910 108 L HN 0.237 nan 8.230 nan 0.000 0.437 109 G N -0.542 108.261 108.800 0.006 0.000 2.418 109 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 109 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 109 G C 1.605 176.506 174.900 0.001 0.000 1.158 109 G CA 0.825 45.928 45.100 0.005 0.000 0.771 109 G HN 0.314 nan 8.290 nan 0.000 0.545 110 L N 0.597 121.820 121.223 -0.000 0.000 2.056 110 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 110 L C 3.409 180.275 176.870 -0.007 0.000 1.078 110 L CA 0.968 55.806 54.840 -0.003 0.000 0.749 110 L CB -0.529 41.529 42.059 -0.002 0.000 0.901 110 L HN 0.295 nan 8.230 nan 0.000 0.433 111 A N 0.564 123.378 122.820 -0.009 0.000 1.902 111 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 111 A C 2.237 179.811 177.584 -0.016 0.000 1.181 111 A CA 1.580 53.608 52.037 -0.015 0.000 0.623 111 A CB -0.680 18.307 19.000 -0.020 0.000 0.818 111 A HN 0.338 nan 8.150 nan 0.000 0.443 112 I N -1.005 119.558 120.570 -0.013 0.000 2.163 112 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 112 I C 2.712 178.823 176.117 -0.010 0.000 1.085 112 I CA 1.811 63.104 61.300 -0.012 0.000 1.347 112 I CB -0.323 37.673 38.000 -0.007 0.000 1.044 112 I HN 0.377 nan 8.210 nan 0.000 0.408 113 R N 0.942 121.438 120.500 -0.007 0.000 2.091 113 R HA -0.224 4.116 4.340 -0.001 0.000 0.238 113 R C 1.856 178.151 176.300 -0.008 0.000 1.136 113 R CA 2.164 58.261 56.100 -0.006 0.000 0.959 113 R CB -0.243 30.055 30.300 -0.004 0.000 0.856 113 R HN 0.341 nan 8.270 nan 0.000 0.437 114 D N -0.215 120.179 120.400 -0.010 0.000 2.117 114 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 114 D C 1.940 178.232 176.300 -0.014 0.000 0.987 114 D CA 1.175 55.168 54.000 -0.012 0.000 0.829 114 D CB -0.171 40.621 40.800 -0.013 0.000 0.961 114 D HN 0.122 nan 8.370 nan 0.000 0.460 115 V N 0.708 120.612 119.914 -0.016 0.000 2.358 115 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 115 V C 2.668 178.753 176.094 -0.015 0.000 1.047 115 V CA 0.889 63.177 62.300 -0.019 0.000 1.035 115 V CB -0.368 31.441 31.823 -0.024 0.000 0.658 115 V HN 0.052 nan 8.190 nan 0.000 0.452 116 V N -0.196 119.711 119.914 -0.012 0.000 2.332 116 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 116 V C 2.454 178.543 176.094 -0.008 0.000 1.055 116 V CA 2.089 64.384 62.300 -0.009 0.000 1.038 116 V CB -0.674 31.146 31.823 -0.006 0.000 0.651 116 V HN 0.541 nan 8.190 nan 0.000 0.450 117 K N -0.394 120.002 120.400 -0.008 0.000 2.097 117 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 117 K C 2.162 178.757 176.600 -0.008 0.000 1.049 117 K CA 1.607 57.889 56.287 -0.007 0.000 0.933 117 K CB -0.182 32.314 32.500 -0.007 0.000 0.717 117 K HN 0.557 nan 8.250 nan 0.000 0.442 118 E N 0.583 120.777 120.200 -0.010 0.000 2.077 118 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 118 E C 1.942 178.536 176.600 -0.010 0.000 0.989 118 E CA 0.916 57.309 56.400 -0.011 0.000 0.800 118 E CB 0.125 29.817 29.700 -0.014 0.000 0.746 118 E HN 0.236 nan 8.360 nan 0.000 0.452 119 E N 0.567 120.761 120.200 -0.010 0.000 2.150 119 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 119 E C 2.242 178.838 176.600 -0.007 0.000 0.985 119 E CA 0.582 56.976 56.400 -0.009 0.000 0.814 119 E CB -0.103 29.592 29.700 -0.009 0.000 0.752 119 E HN 0.321 nan 8.360 nan 0.000 0.466 120 L N 0.865 122.085 121.223 -0.006 0.000 2.093 120 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 120 L C 2.839 179.706 176.870 -0.005 0.000 1.085 120 L CA 1.720 56.557 54.840 -0.005 0.000 0.755 120 L CB -0.659 41.398 42.059 -0.004 0.000 0.904 120 L HN 0.152 nan 8.230 nan 0.000 0.435 121 E N 0.636 120.833 120.200 -0.005 0.000 2.106 121 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 121 E C 2.479 179.076 176.600 -0.005 0.000 0.984 121 E CA 1.619 58.016 56.400 -0.005 0.000 0.806 121 E CB -0.872 28.824 29.700 -0.006 0.000 0.750 121 E HN 0.562 nan 8.360 nan 0.000 0.458 122 R N 0.779 121.276 120.500 -0.006 0.000 2.075 122 R HA 0.108 4.447 4.340 -0.001 0.000 0.232 122 R C 2.285 178.582 176.300 -0.004 0.000 1.126 122 R CA 1.172 57.269 56.100 -0.006 0.000 0.963 122 R CB -1.042 29.253 30.300 -0.007 0.000 0.858 122 R HN 0.446 nan 8.270 nan 0.000 0.435 123 S N 0.000 115.698 115.700 -0.004 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 123 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 123 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517