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 3ohw_1_B DATA FIRST_RESID 731 DATA SEQUENCE DKVAVKNAIR AAYRQVFERD LEPYIINSEF TALESKLSNN EINVKEFIEG DATA SEQUENCE LGTSELYXKE FYAPYPNTKV IEXGTKHFLG RAPLNQKEIQ QYNQILASQG DATA SEQUENCE LKAFIGAXVN GXEYLQTFGE DTVPYRR 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 731 D HA 0.000 nan 4.640 nan 0.000 0.175 731 D C 0.000 176.284 176.300 -0.027 0.000 2.045 731 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 731 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 732 K N 1.353 121.739 120.400 -0.023 0.000 2.166 732 K HA 0.121 4.447 4.320 0.010 0.000 0.201 732 K C 2.055 178.635 176.600 -0.034 0.000 1.052 732 K CA 1.286 57.557 56.287 -0.026 0.000 0.969 732 K CB 0.153 32.643 32.500 -0.016 0.000 0.761 732 K HN 0.193 nan 8.250 nan 0.000 0.459 733 V N -0.532 119.365 119.914 -0.029 0.000 2.626 733 V HA -0.019 4.107 4.120 0.010 0.000 0.252 733 V C 2.246 178.313 176.094 -0.044 0.000 1.067 733 V CA 1.589 63.871 62.300 -0.031 0.000 1.081 733 V CB -0.674 31.135 31.823 -0.023 0.000 0.686 733 V HN 0.348 nan 8.190 nan 0.000 0.468 734 A N 0.294 123.086 122.820 -0.046 0.000 1.930 734 A HA -0.020 4.306 4.320 0.010 0.000 0.217 734 A C 2.324 179.857 177.584 -0.084 0.000 1.175 734 A CA 2.062 54.066 52.037 -0.056 0.000 0.627 734 A CB -0.694 18.278 19.000 -0.045 0.000 0.815 734 A HN 0.516 nan 8.150 nan 0.000 0.443 735 V N 0.189 120.048 119.914 -0.092 0.000 2.323 735 V HA -0.177 3.949 4.120 0.010 0.000 0.244 735 V C 2.541 178.539 176.094 -0.160 0.000 1.041 735 V CA 1.894 64.111 62.300 -0.139 0.000 1.025 735 V CB -0.619 31.134 31.823 -0.117 0.000 0.656 735 V HN 0.439 nan 8.190 nan 0.000 0.451 736 K N 0.856 121.192 120.400 -0.105 0.000 2.059 736 K HA -0.247 4.079 4.320 0.010 0.000 0.212 736 K C 2.004 178.543 176.600 -0.102 0.000 1.050 736 K CA 2.000 58.235 56.287 -0.086 0.000 0.927 736 K CB -0.644 31.828 32.500 -0.046 0.000 0.714 736 K HN 0.455 nan 8.250 nan 0.000 0.447 737 N N 0.458 119.102 118.700 -0.093 0.000 2.104 737 N HA -0.154 4.592 4.740 0.010 0.000 0.190 737 N C 1.718 177.148 175.510 -0.133 0.000 1.024 737 N CA 1.511 54.508 53.050 -0.090 0.000 0.853 737 N CB -0.370 38.074 38.487 -0.072 0.000 1.008 737 N HN 0.281 nan 8.380 nan 0.000 0.424 738 A N 1.668 124.377 122.820 -0.184 0.000 1.872 738 A HA -0.029 4.297 4.320 0.010 0.000 0.214 738 A C 2.249 179.601 177.584 -0.386 0.000 1.187 738 A CA 0.656 52.539 52.037 -0.257 0.000 0.614 738 A CB -0.455 18.376 19.000 -0.282 0.000 0.826 738 A HN 0.106 nan 8.150 nan 0.000 0.442 739 I N -0.185 120.102 120.570 -0.472 0.000 2.087 739 I HA -0.307 3.869 4.170 0.010 0.000 0.240 739 I C 2.704 178.489 176.117 -0.553 0.000 1.054 739 I CA 2.249 63.163 61.300 -0.643 0.000 1.311 739 I CB -0.999 36.768 38.000 -0.389 0.000 1.024 739 I HN 0.483 nan 8.210 nan 0.000 0.402 740 R N 1.099 121.458 120.500 -0.235 0.000 2.070 740 R HA -0.177 4.169 4.340 0.010 0.000 0.233 740 R C 2.416 178.683 176.300 -0.054 0.000 1.137 740 R CA 1.858 57.928 56.100 -0.050 0.000 0.945 740 R CB -0.291 30.007 30.300 -0.004 0.000 0.845 740 R HN 0.339 nan 8.270 nan 0.000 0.430 741 A N 0.952 123.708 122.820 -0.105 0.000 1.884 741 A HA -0.205 4.122 4.320 0.010 0.000 0.219 741 A C 2.393 179.918 177.584 -0.099 0.000 1.197 741 A CA 2.224 54.209 52.037 -0.088 0.000 0.637 741 A CB -0.945 17.991 19.000 -0.106 0.000 0.827 741 A HN 0.594 nan 8.150 nan 0.000 0.450 742 A N -2.152 120.570 122.820 -0.164 0.000 2.014 742 A HA 0.047 4.373 4.320 0.010 0.000 0.218 742 A C 2.026 179.585 177.584 -0.041 0.000 1.163 742 A CA 1.371 53.325 52.037 -0.139 0.000 0.652 742 A CB -0.621 18.315 19.000 -0.106 0.000 0.808 742 A HN 0.563 nan 8.150 nan 0.000 0.449 743 Y N 0.044 120.370 120.300 0.044 0.000 2.263 743 Y HA -0.056 4.499 4.550 0.007 0.000 0.292 743 Y C 2.527 178.496 175.900 0.115 0.000 1.130 743 Y CA 1.061 59.247 58.100 0.143 0.000 1.179 743 Y CB -0.477 38.060 38.460 0.129 0.000 0.998 743 Y HN 0.285 nan 8.280 nan 0.000 0.532 744 R N -0.516 120.099 120.500 0.192 0.000 2.115 744 R HA -0.155 4.191 4.340 0.010 0.000 0.226 744 R C 2.154 178.468 176.300 0.024 0.000 1.100 744 R CA 1.188 57.358 56.100 0.117 0.000 0.980 744 R CB -0.228 30.119 30.300 0.078 0.000 0.875 744 R HN 0.239 nan 8.270 nan 0.000 0.445 745 Q N 0.995 120.758 119.800 -0.061 0.000 1.993 745 Q HA -0.116 4.230 4.340 0.010 0.000 0.202 745 Q C 1.953 177.744 176.000 -0.348 0.000 0.984 745 Q CA 1.964 57.671 55.803 -0.160 0.000 0.837 745 Q CB -0.239 28.369 28.738 -0.217 0.000 0.902 745 Q HN 0.105 nan 8.270 nan 0.000 0.423 746 V N -0.105 119.473 119.914 -0.560 0.000 2.244 746 V HA -0.163 3.963 4.120 0.010 0.000 0.244 746 V C 1.902 177.336 176.094 -1.100 0.000 1.042 746 V CA 1.964 63.595 62.300 -1.116 0.000 1.006 746 V CB -0.692 30.419 31.823 -1.187 0.000 0.641 746 V HN 0.334 nan 8.190 nan 0.000 0.446 747 F N -0.161 119.701 119.950 -0.148 0.000 2.797 747 F HA 0.221 4.751 4.527 0.005 0.000 0.302 747 F C 1.433 177.375 175.800 0.237 0.000 1.130 747 F CA 0.202 58.314 58.000 0.187 0.000 1.387 747 F CB -0.698 38.408 39.000 0.177 0.000 1.107 747 F HN 0.242 nan 8.300 nan 0.000 0.577 748 E N -0.187 120.145 120.200 0.219 0.000 3.547 748 E HA -0.292 4.064 4.350 0.010 0.000 0.300 748 E C 0.659 177.383 176.600 0.207 0.000 0.857 748 E CA 0.804 57.336 56.400 0.220 0.000 1.039 748 E CB -0.909 28.983 29.700 0.320 0.000 1.524 748 E HN 0.527 nan 8.360 nan 0.000 0.457 749 R N 0.432 121.066 120.500 0.224 0.000 2.734 749 R HA 0.307 4.653 4.340 0.010 0.000 0.271 749 R C -1.841 174.544 176.300 0.142 0.000 1.021 749 R CA -0.709 55.485 56.100 0.157 0.000 0.893 749 R CB 1.501 31.879 30.300 0.130 0.000 1.244 749 R HN -0.167 nan 8.270 nan 0.000 0.464 750 D N 2.294 122.751 120.400 0.094 0.000 2.295 750 D HA 0.270 4.916 4.640 0.010 0.000 0.248 750 D C -0.211 176.079 176.300 -0.016 0.000 1.154 750 D CA -0.075 53.976 54.000 0.085 0.000 0.857 750 D CB 0.962 41.812 40.800 0.083 0.000 1.117 750 D HN 0.282 nan 8.370 nan 0.000 0.468 751 L N 2.141 123.273 121.223 -0.152 0.000 2.397 751 L HA 0.231 4.577 4.340 0.010 0.000 0.271 751 L C 0.943 177.709 176.870 -0.175 0.000 1.148 751 L CA -0.558 54.108 54.840 -0.291 0.000 0.825 751 L CB 0.547 42.223 42.059 -0.638 0.000 1.117 751 L HN 0.208 nan 8.230 nan 0.000 0.456 752 E N 3.156 123.267 120.200 -0.148 0.000 2.383 752 E HA 0.046 4.402 4.350 0.010 0.000 0.264 752 E C -1.597 174.974 176.600 -0.048 0.000 1.050 752 E CA -1.119 55.267 56.400 -0.025 0.000 0.896 752 E CB 0.648 30.432 29.700 0.140 0.000 0.982 752 E HN 0.319 nan 8.360 nan 0.000 0.424 753 P HA -0.272 nan 4.420 nan 0.000 0.217 753 P C 0.891 178.233 177.300 0.069 0.000 1.158 753 P CA 1.576 64.722 63.100 0.077 0.000 0.887 753 P CB -0.110 31.655 31.700 0.108 0.000 0.792 754 Y N -1.011 119.285 120.300 -0.006 0.000 2.293 754 Y HA -0.061 4.497 4.550 0.013 0.000 0.291 754 Y C 1.909 177.792 175.900 -0.028 0.000 1.137 754 Y CA 0.785 58.877 58.100 -0.014 0.000 1.202 754 Y CB -1.741 36.707 38.460 -0.021 0.000 0.990 754 Y HN -0.079 nan 8.280 nan 0.000 0.537 755 I N 0.283 120.305 120.570 -0.913 0.000 2.394 755 I HA -0.220 3.957 4.170 0.010 0.000 0.251 755 I C 2.066 178.016 176.117 -0.278 0.000 1.136 755 I CA 0.658 61.521 61.300 -0.728 0.000 1.425 755 I CB -0.387 37.207 38.000 -0.677 0.000 1.079 755 I HN 0.226 nan 8.210 nan 0.000 0.425 756 I N 0.993 121.477 120.570 -0.143 0.000 2.133 756 I HA -0.276 3.900 4.170 0.010 0.000 0.238 756 I C 2.296 178.435 176.117 0.037 0.000 1.074 756 I CA 1.654 63.012 61.300 0.097 0.000 1.342 756 I CB -1.775 36.290 38.000 0.109 0.000 1.053 756 I HN 0.289 nan 8.210 nan 0.000 0.404 757 N N 1.085 119.791 118.700 0.009 0.000 2.242 757 N HA -0.223 4.523 4.740 0.010 0.000 0.191 757 N C 1.978 177.457 175.510 -0.051 0.000 1.005 757 N CA 1.858 54.914 53.050 0.011 0.000 0.877 757 N CB 0.017 38.532 38.487 0.047 0.000 0.983 757 N HN 0.496 nan 8.380 nan 0.000 0.439 758 S N -0.503 115.124 115.700 -0.123 0.000 2.335 758 S HA -0.072 4.404 4.470 0.010 0.000 0.217 758 S C 1.344 175.782 174.600 -0.271 0.000 1.032 758 S CA 1.172 59.269 58.200 -0.173 0.000 0.985 758 S CB -0.276 62.800 63.200 -0.205 0.000 0.896 758 S HN 0.510 nan 8.310 nan 0.000 0.445 759 E N -0.674 119.214 120.200 -0.521 0.000 2.572 759 E HA 0.264 4.620 4.350 0.010 0.000 0.220 759 E C 0.056 176.170 176.600 -0.810 0.000 0.945 759 E CA -0.082 55.877 56.400 -0.736 0.000 1.070 759 E CB 0.336 29.413 29.700 -1.039 0.000 1.090 759 E HN 0.576 nan 8.360 nan 0.000 0.506 760 F N 0.620 120.562 119.950 -0.014 0.000 2.661 760 F HA 0.211 4.735 4.527 -0.005 0.000 0.306 760 F C 1.911 177.769 175.800 0.096 0.000 1.094 760 F CA 0.127 58.150 58.000 0.038 0.000 1.254 760 F CB 0.209 39.280 39.000 0.119 0.000 1.040 760 F HN -0.142 nan 8.300 nan 0.000 0.562 761 T N 0.309 114.951 114.554 0.146 0.000 2.684 761 T HA -0.233 4.123 4.350 0.010 0.000 0.267 761 T C 2.418 177.199 174.700 0.134 0.000 1.036 761 T CA 1.680 63.860 62.100 0.134 0.000 1.148 761 T CB -0.404 68.502 68.868 0.064 0.000 0.863 761 T HN 0.313 nan 8.240 nan 0.000 0.436 762 A N 1.323 124.200 122.820 0.094 0.000 1.858 762 A HA -0.005 4.321 4.320 0.010 0.000 0.216 762 A C 2.229 179.899 177.584 0.143 0.000 1.190 762 A CA 1.348 53.439 52.037 0.090 0.000 0.617 762 A CB -0.918 18.110 19.000 0.047 0.000 0.827 762 A HN 0.374 nan 8.150 nan 0.000 0.443 763 L N 0.172 121.499 121.223 0.174 0.000 2.042 763 L HA -0.215 4.131 4.340 0.010 0.000 0.210 763 L C 2.458 179.619 176.870 0.486 0.000 1.076 763 L CA 2.079 57.076 54.840 0.262 0.000 0.749 763 L CB -0.802 41.279 42.059 0.036 0.000 0.893 763 L HN 0.459 nan 8.230 nan 0.000 0.432 764 E N -0.591 119.915 120.200 0.511 0.000 2.051 764 E HA -0.192 4.164 4.350 0.010 0.000 0.192 764 E C 2.270 178.987 176.600 0.195 0.000 0.991 764 E CA 1.573 58.216 56.400 0.404 0.000 0.799 764 E CB -0.189 29.711 29.700 0.335 0.000 0.748 764 E HN 0.462 nan 8.360 nan 0.000 0.449 765 S N 1.295 117.096 115.700 0.168 0.000 2.359 765 S HA -0.177 4.299 4.470 0.010 0.000 0.224 765 S C 1.837 176.491 174.600 0.090 0.000 1.035 765 S CA 1.267 59.529 58.200 0.104 0.000 1.018 765 S CB -0.182 63.072 63.200 0.089 0.000 0.876 765 S HN 0.206 nan 8.310 nan 0.000 0.448 766 K N 0.777 121.245 120.400 0.114 0.000 2.009 766 K HA -0.077 4.249 4.320 0.010 0.000 0.210 766 K C 2.158 178.809 176.600 0.085 0.000 1.049 766 K CA 1.174 57.519 56.287 0.096 0.000 0.929 766 K CB -0.495 32.072 32.500 0.112 0.000 0.714 766 K HN 0.146 nan 8.250 nan 0.000 0.440 767 L N 1.485 122.777 121.223 0.114 0.000 2.012 767 L HA -0.218 4.128 4.340 0.010 0.000 0.210 767 L C 2.081 178.942 176.870 -0.014 0.000 1.073 767 L CA 1.820 56.677 54.840 0.028 0.000 0.748 767 L CB -0.512 41.495 42.059 -0.087 0.000 0.891 767 L HN 0.051 nan 8.230 nan 0.000 0.431 768 S N 0.151 115.850 115.700 -0.001 0.000 2.356 768 S HA -0.131 4.345 4.470 0.010 0.000 0.223 768 S C 1.517 176.120 174.600 0.004 0.000 1.032 768 S CA 1.446 59.642 58.200 -0.008 0.000 1.005 768 S CB -0.574 62.632 63.200 0.011 0.000 0.867 768 S HN 0.551 nan 8.310 nan 0.000 0.449 769 N N 2.001 120.714 118.700 0.022 0.000 2.575 769 N HA -0.011 4.735 4.740 0.010 0.000 0.192 769 N C 0.201 175.721 175.510 0.017 0.000 1.200 769 N CA 0.127 53.189 53.050 0.021 0.000 0.897 769 N CB -0.715 37.790 38.487 0.029 0.000 0.990 769 N HN 0.597 nan 8.380 nan 0.000 0.449 770 N N 0.692 119.400 118.700 0.013 0.000 2.754 770 N HA -0.206 4.540 4.740 0.010 0.000 0.248 770 N C -0.248 175.274 175.510 0.021 0.000 1.093 770 N CA 0.319 53.376 53.050 0.012 0.000 0.699 770 N CB -0.534 37.957 38.487 0.006 0.000 1.016 770 N HN 0.411 nan 8.380 nan 0.000 0.552 771 E N -0.152 120.068 120.200 0.032 0.000 2.431 771 E HA 0.203 4.559 4.350 0.010 0.000 0.200 771 E C 0.725 177.351 176.600 0.043 0.000 0.995 771 E CA 0.747 57.168 56.400 0.035 0.000 0.915 771 E CB 0.427 30.150 29.700 0.038 0.000 0.930 771 E HN 0.603 nan 8.360 nan 0.000 0.496 772 I N -1.162 119.441 120.570 0.055 0.000 2.994 772 I HA 0.427 4.603 4.170 0.010 0.000 0.306 772 I C -0.987 175.168 176.117 0.063 0.000 1.195 772 I CA -1.500 59.840 61.300 0.067 0.000 1.001 772 I CB 1.900 39.960 38.000 0.099 0.000 1.244 772 I HN -0.225 nan 8.210 nan 0.000 0.437 773 N N 2.268 121.008 118.700 0.066 0.000 2.538 773 N HA 0.413 5.159 4.740 0.010 0.000 0.292 773 N C 0.525 176.083 175.510 0.080 0.000 1.262 773 N CA -0.870 52.213 53.050 0.055 0.000 0.976 773 N CB 0.672 39.193 38.487 0.056 0.000 1.161 773 N HN 0.440 nan 8.380 nan 0.000 0.598 774 V N -0.355 119.591 119.914 0.053 0.000 2.343 774 V HA -0.222 3.904 4.120 0.010 0.000 0.247 774 V C 2.488 178.671 176.094 0.149 0.000 1.051 774 V CA 1.964 64.299 62.300 0.058 0.000 1.036 774 V CB -0.909 30.916 31.823 0.003 0.000 0.654 774 V HN 0.797 nan 8.190 nan 0.000 0.451 775 K N 0.158 120.658 120.400 0.166 0.000 2.020 775 K HA -0.273 4.053 4.320 0.010 0.000 0.212 775 K C 2.154 178.809 176.600 0.092 0.000 1.050 775 K CA 2.234 58.636 56.287 0.192 0.000 0.929 775 K CB -0.192 32.434 32.500 0.210 0.000 0.714 775 K HN 0.584 nan 8.250 nan 0.000 0.443 776 E N -0.440 119.815 120.200 0.092 0.000 2.058 776 E HA -0.212 4.144 4.350 0.010 0.000 0.194 776 E C 1.913 178.575 176.600 0.103 0.000 0.997 776 E CA 1.446 57.886 56.400 0.067 0.000 0.801 776 E CB -0.231 29.513 29.700 0.074 0.000 0.746 776 E HN 0.329 nan 8.360 nan 0.000 0.450 777 F N 1.416 121.370 119.950 0.007 0.000 2.134 777 F HA -0.200 4.325 4.527 -0.002 0.000 0.299 777 F C 2.048 177.852 175.800 0.007 0.000 1.097 777 F CA 1.037 59.045 58.000 0.013 0.000 1.264 777 F CB 0.043 39.031 39.000 -0.021 0.000 1.001 777 F HN -0.032 nan 8.300 nan 0.000 0.479 778 I N 0.403 121.111 120.570 0.231 0.000 2.567 778 I HA -0.247 3.929 4.170 0.010 0.000 0.257 778 I C 2.235 178.381 176.117 0.048 0.000 1.184 778 I CA 1.439 62.826 61.300 0.145 0.000 1.451 778 I CB -1.150 36.959 38.000 0.182 0.000 1.089 778 I HN 0.367 nan 8.210 nan 0.000 0.441 779 E N 0.354 120.526 120.200 -0.046 0.000 2.230 779 E HA -0.060 4.296 4.350 0.010 0.000 0.192 779 E C 2.250 178.776 176.600 -0.123 0.000 0.987 779 E CA 0.648 56.952 56.400 -0.160 0.000 0.841 779 E CB 0.028 29.635 29.700 -0.155 0.000 0.783 779 E HN 0.456 nan 8.360 nan 0.000 0.481 780 G N 0.766 109.513 108.800 -0.089 0.000 2.421 780 G HA2 -0.183 3.783 3.960 0.010 0.000 0.217 780 G HA3 -0.183 3.783 3.960 0.010 0.000 0.217 780 G C 1.376 176.314 174.900 0.064 0.000 1.143 780 G CA 0.250 45.321 45.100 -0.047 0.000 0.784 780 G HN 0.091 nan 8.290 nan 0.000 0.541 781 L N 1.403 122.619 121.223 -0.011 0.000 1.988 781 L HA 0.158 4.504 4.340 0.010 0.000 0.207 781 L C 3.080 179.964 176.870 0.023 0.000 1.071 781 L CA 1.914 56.794 54.840 0.066 0.000 0.744 781 L CB -1.267 40.713 42.059 -0.132 0.000 0.893 781 L HN 0.220 nan 8.230 nan 0.000 0.433 782 G N -1.789 106.899 108.800 -0.186 0.000 2.448 782 G HA2 -0.254 3.712 3.960 0.010 0.000 0.219 782 G HA3 -0.254 3.712 3.960 0.010 0.000 0.219 782 G C 1.415 176.214 174.900 -0.169 0.000 1.127 782 G CA 1.349 46.155 45.100 -0.489 0.000 0.766 782 G HN 0.483 nan 8.290 nan 0.000 0.552 783 T N -0.945 113.560 114.554 -0.082 0.000 3.107 783 T HA 0.273 4.629 4.350 0.010 0.000 0.249 783 T C 1.374 176.125 174.700 0.085 0.000 1.096 783 T CA 0.495 62.589 62.100 -0.010 0.000 1.012 783 T CB -0.112 68.722 68.868 -0.057 0.000 0.977 783 T HN 0.328 nan 8.240 nan 0.000 0.527 784 S N 1.007 116.831 115.700 0.207 0.000 2.589 784 S HA 0.204 4.680 4.470 0.010 0.000 0.265 784 S C 1.041 175.774 174.600 0.222 0.000 1.342 784 S CA -0.681 57.673 58.200 0.256 0.000 1.005 784 S CB 0.899 64.462 63.200 0.604 0.000 0.909 784 S HN 0.221 nan 8.310 nan 0.000 0.555 785 E N 0.224 120.486 120.200 0.104 0.000 2.170 785 E HA -0.026 4.330 4.350 0.010 0.000 0.191 785 E C 1.814 178.486 176.600 0.120 0.000 0.981 785 E CA 0.427 56.869 56.400 0.070 0.000 0.830 785 E CB -0.540 29.150 29.700 -0.016 0.000 0.775 785 E HN 0.655 nan 8.360 nan 0.000 0.470 786 L N 0.559 121.872 121.223 0.151 0.000 2.079 786 L HA -0.122 4.224 4.340 0.010 0.000 0.210 786 L C 1.281 178.352 176.870 0.335 0.000 1.081 786 L CA 1.309 56.236 54.840 0.145 0.000 0.752 786 L CB -0.603 41.496 42.059 0.066 0.000 0.896 786 L HN 0.016 nan 8.230 nan 0.000 0.433 790 E N 0.547 120.649 120.200 -0.164 0.000 2.085 790 E HA -0.100 4.256 4.350 0.010 0.000 0.194 790 E C 0.747 176.848 176.600 -0.832 0.000 0.994 790 E CA 1.466 57.604 56.400 -0.436 0.000 0.801 790 E CB 0.059 29.619 29.700 -0.233 0.000 0.743 790 E HN 0.257 nan 8.360 nan 0.000 0.453 791 F N -1.967 117.843 119.950 -0.233 0.000 2.791 791 F HA 0.186 4.718 4.527 0.009 0.000 0.316 791 F C 0.922 176.722 175.800 0.000 0.000 1.134 791 F CA -0.457 57.468 58.000 -0.126 0.000 1.222 791 F CB 0.483 39.353 39.000 -0.218 0.000 1.034 791 F HN -0.069 nan 8.300 nan 0.000 0.516 792 Y N -0.335 119.925 120.300 -0.067 0.000 2.856 792 Y HA 0.418 4.975 4.550 0.012 0.000 0.252 792 Y C 2.067 177.927 175.900 -0.067 0.000 1.145 792 Y CA 0.749 58.863 58.100 0.024 0.000 1.204 792 Y CB -0.470 38.038 38.460 0.079 0.000 1.403 792 Y HN -0.122 nan 8.280 nan 0.000 0.462 793 A N 1.482 124.417 122.820 0.192 0.000 1.903 793 A HA -0.140 4.186 4.320 0.010 0.000 0.219 793 A C -0.275 177.246 177.584 -0.104 0.000 1.191 793 A CA 2.413 54.497 52.037 0.078 0.000 0.638 793 A CB -1.945 17.050 19.000 -0.009 0.000 0.823 793 A HN 0.527 nan 8.150 nan 0.000 0.451 794 P HA 0.044 nan 4.420 nan 0.000 0.207 794 P C 0.091 177.230 177.300 -0.269 0.000 1.212 794 P CA 0.473 63.324 63.100 -0.415 0.000 0.914 794 P CB -0.363 30.810 31.700 -0.878 0.000 0.750 795 Y N 0.281 120.548 120.300 -0.056 0.000 2.452 795 Y HA 0.113 4.668 4.550 0.009 0.000 0.355 795 Y C -1.525 174.295 175.900 -0.134 0.000 1.266 795 Y CA -1.971 56.091 58.100 -0.063 0.000 1.514 795 Y CB -2.175 36.276 38.460 -0.016 0.000 1.363 795 Y HN 0.121 nan 8.280 nan 0.000 0.677 796 P HA 0.159 nan 4.420 nan 0.000 0.287 796 P C 0.006 177.257 177.300 -0.082 0.000 1.292 796 P CA -0.563 62.510 63.100 -0.045 0.000 0.879 796 P CB 1.278 32.973 31.700 -0.008 0.000 1.214 797 N N 0.313 118.946 118.700 -0.112 0.000 2.111 797 N HA -0.195 4.551 4.740 0.010 0.000 0.197 797 N C 1.111 176.578 175.510 -0.073 0.000 1.011 797 N CA 2.325 55.312 53.050 -0.105 0.000 0.880 797 N CB -1.891 36.554 38.487 -0.070 0.000 1.031 797 N HN 0.286 nan 8.380 nan 0.000 0.444 798 T N 0.069 114.599 114.554 -0.041 0.000 2.857 798 T HA -0.017 4.339 4.350 0.010 0.000 0.266 798 T C 1.814 176.508 174.700 -0.011 0.000 1.048 798 T CA 1.296 63.382 62.100 -0.023 0.000 1.139 798 T CB -0.057 68.803 68.868 -0.014 0.000 0.874 798 T HN 0.216 nan 8.240 nan 0.000 0.455 799 K N 1.190 121.587 120.400 -0.005 0.000 2.167 799 K HA 0.108 4.434 4.320 0.010 0.000 0.203 799 K C 2.019 178.663 176.600 0.073 0.000 1.052 799 K CA 0.547 56.829 56.287 -0.008 0.000 0.956 799 K CB -0.750 31.721 32.500 -0.049 0.000 0.735 799 K HN 0.144 nan 8.250 nan 0.000 0.451 800 V N 1.189 121.156 119.914 0.088 0.000 2.255 800 V HA -0.273 3.853 4.120 0.010 0.000 0.247 800 V C 2.227 178.458 176.094 0.228 0.000 1.051 800 V CA 2.066 64.467 62.300 0.168 0.000 1.018 800 V CB -0.411 31.416 31.823 0.007 0.000 0.641 800 V HN 0.253 nan 8.190 nan 0.000 0.445 801 I N -0.893 119.709 120.570 0.053 0.000 2.226 801 I HA -0.148 4.028 4.170 0.010 0.000 0.245 801 I C 1.535 177.740 176.117 0.145 0.000 1.100 801 I CA 0.874 62.188 61.300 0.023 0.000 1.374 801 I CB -0.306 37.593 38.000 -0.167 0.000 1.057 801 I HN 0.411 nan 8.210 nan 0.000 0.413 805 T N 1.189 115.804 114.554 0.102 0.000 2.684 805 T HA -0.153 4.203 4.350 0.010 0.000 0.267 805 T C 2.226 176.946 174.700 0.034 0.000 1.036 805 T CA 2.134 64.285 62.100 0.084 0.000 1.148 805 T CB -0.426 68.514 68.868 0.119 0.000 0.863 805 T HN 0.616 nan 8.240 nan 0.000 0.436 806 K N 0.519 120.874 120.400 -0.075 0.000 2.211 806 K HA -0.167 4.159 4.320 0.010 0.000 0.203 806 K C 2.219 178.714 176.600 -0.176 0.000 1.050 806 K CA 1.417 57.623 56.287 -0.136 0.000 0.945 806 K CB -0.359 32.006 32.500 -0.224 0.000 0.732 806 K HN 0.396 nan 8.250 nan 0.000 0.451 807 H N -0.282 118.643 119.070 -0.241 0.000 2.317 807 H HA 0.037 4.600 4.556 0.011 0.000 0.304 807 H C 1.486 176.377 175.328 -0.727 0.000 1.067 807 H CA 1.314 57.011 56.048 -0.585 0.000 1.352 807 H CB -0.216 28.994 29.762 -0.919 0.000 1.398 807 H HN 0.261 nan 8.280 nan 0.000 0.510 808 F N -0.561 119.385 119.950 -0.006 0.000 2.714 808 F HA 0.188 4.722 4.527 0.011 0.000 0.294 808 F C 1.974 177.926 175.800 0.253 0.000 1.120 808 F CA 0.297 58.314 58.000 0.029 0.000 1.398 808 F CB 0.386 39.304 39.000 -0.137 0.000 1.120 808 F HN -0.033 nan 8.300 nan 0.000 0.589 809 L N -1.105 120.301 121.223 0.305 0.000 2.781 809 L HA 0.359 4.705 4.340 0.010 0.000 0.245 809 L C 1.299 178.337 176.870 0.279 0.000 1.118 809 L CA 0.265 55.317 54.840 0.354 0.000 0.918 809 L CB 0.182 42.386 42.059 0.242 0.000 1.246 809 L HN 0.183 nan 8.230 nan 0.000 0.526 810 G N 2.660 111.541 108.800 0.135 0.000 2.323 810 G HA2 -0.299 3.667 3.960 0.010 0.000 0.292 810 G HA3 -0.299 3.667 3.960 0.010 0.000 0.292 810 G C 0.139 175.102 174.900 0.105 0.000 1.040 810 G CA 0.929 46.081 45.100 0.087 0.000 0.942 810 G HN 0.604 nan 8.290 nan 0.000 0.506 811 R N -2.125 118.421 120.500 0.077 0.000 2.709 811 R HA 0.773 5.119 4.340 0.010 0.000 0.270 811 R C 0.074 176.407 176.300 0.055 0.000 1.038 811 R CA -0.470 55.670 56.100 0.068 0.000 0.872 811 R CB 0.253 30.602 30.300 0.081 0.000 1.259 811 R HN 1.171 nan 8.270 nan 0.000 0.473 812 A N 1.721 124.568 122.820 0.045 0.000 2.327 812 A HA 0.573 4.899 4.320 0.010 0.000 0.255 812 A C -2.162 175.470 177.584 0.081 0.000 1.099 812 A CA -1.431 50.633 52.037 0.044 0.000 0.801 812 A CB -0.339 18.679 19.000 0.029 0.000 1.062 812 A HN 0.589 nan 8.150 nan 0.000 0.496 813 P HA 0.163 nan 4.420 nan 0.000 0.271 813 P C 0.632 177.992 177.300 0.100 0.000 1.216 813 P CA -0.143 63.044 63.100 0.144 0.000 0.776 813 P CB 0.409 32.201 31.700 0.154 0.000 0.881 814 L N 1.429 122.713 121.223 0.102 0.000 2.012 814 L HA -0.153 4.193 4.340 0.010 0.000 0.210 814 L C 0.570 177.466 176.870 0.043 0.000 1.073 814 L CA 1.783 56.660 54.840 0.061 0.000 0.748 814 L CB -0.843 41.243 42.059 0.046 0.000 0.891 814 L HN 0.600 nan 8.230 nan 0.000 0.431 815 N N -4.549 114.177 118.700 0.044 0.000 3.127 815 N HA 0.081 4.828 4.740 0.010 0.000 0.239 815 N C -0.195 175.332 175.510 0.029 0.000 1.407 815 N CA -0.696 52.371 53.050 0.029 0.000 0.891 815 N CB 0.583 39.078 38.487 0.014 0.000 1.447 815 N HN -0.249 nan 8.380 nan 0.000 0.507 816 Q N 0.519 120.331 119.800 0.020 0.000 2.156 816 Q HA -0.226 4.120 4.340 0.010 0.000 0.211 816 Q C 1.404 177.409 176.000 0.009 0.000 0.995 816 Q CA 2.143 57.956 55.803 0.017 0.000 0.877 816 Q CB -0.113 28.630 28.738 0.009 0.000 0.920 816 Q HN 0.645 nan 8.270 nan 0.000 0.416 817 K N 0.022 120.420 120.400 -0.002 0.000 1.988 817 K HA -0.294 4.032 4.320 0.010 0.000 0.221 817 K C 2.043 178.618 176.600 -0.042 0.000 1.053 817 K CA 1.992 58.267 56.287 -0.021 0.000 0.959 817 K CB -0.397 32.089 32.500 -0.024 0.000 0.728 817 K HN 0.415 nan 8.250 nan 0.000 0.447 818 E N 0.450 120.622 120.200 -0.048 0.000 2.147 818 E HA -0.238 4.118 4.350 0.010 0.000 0.199 818 E C 1.998 178.563 176.600 -0.059 0.000 1.005 818 E CA 1.625 57.952 56.400 -0.123 0.000 0.810 818 E CB -0.136 29.536 29.700 -0.047 0.000 0.736 818 E HN 0.392 nan 8.360 nan 0.000 0.460 819 I N 0.907 121.514 120.570 0.062 0.000 2.113 819 I HA -0.326 3.850 4.170 0.010 0.000 0.238 819 I C 2.670 178.816 176.117 0.048 0.000 1.070 819 I CA 1.223 62.588 61.300 0.109 0.000 1.332 819 I CB -0.409 37.630 38.000 0.066 0.000 1.044 819 I HN 0.187 nan 8.210 nan 0.000 0.402 820 Q N 0.680 120.484 119.800 0.007 0.000 2.096 820 Q HA -0.272 4.074 4.340 0.010 0.000 0.204 820 Q C 2.096 178.083 176.000 -0.021 0.000 0.982 820 Q CA 1.670 57.469 55.803 -0.007 0.000 0.850 820 Q CB -0.668 28.062 28.738 -0.013 0.000 0.901 820 Q HN 0.646 nan 8.270 nan 0.000 0.422 821 Q N -0.520 119.242 119.800 -0.064 0.000 2.096 821 Q HA -0.174 4.172 4.340 0.010 0.000 0.204 821 Q C 1.847 177.790 176.000 -0.096 0.000 0.982 821 Q CA 1.381 57.113 55.803 -0.120 0.000 0.850 821 Q CB -0.185 28.417 28.738 -0.226 0.000 0.901 821 Q HN 0.378 nan 8.270 nan 0.000 0.422 822 Y N 0.740 121.024 120.300 -0.028 0.000 2.243 822 Y HA -0.115 4.440 4.550 0.009 0.000 0.293 822 Y C 2.186 177.975 175.900 -0.184 0.000 1.124 822 Y CA 0.506 58.551 58.100 -0.091 0.000 1.159 822 Y CB -0.445 37.922 38.460 -0.155 0.000 1.008 822 Y HN 0.156 nan 8.280 nan 0.000 0.527 823 N N 0.710 119.419 118.700 0.015 0.000 2.061 823 N HA -0.263 4.483 4.740 0.010 0.000 0.193 823 N C 1.943 177.449 175.510 -0.005 0.000 1.030 823 N CA 1.703 54.730 53.050 -0.037 0.000 0.856 823 N CB -0.326 38.148 38.487 -0.021 0.000 1.023 823 N HN 0.515 nan 8.380 nan 0.000 0.424 824 Q N -0.066 119.742 119.800 0.013 0.000 2.135 824 Q HA -0.102 4.244 4.340 0.010 0.000 0.204 824 Q C 2.036 178.062 176.000 0.043 0.000 0.981 824 Q CA 1.016 56.832 55.803 0.022 0.000 0.856 824 Q CB 0.048 28.794 28.738 0.013 0.000 0.902 824 Q HN 0.338 nan 8.270 nan 0.000 0.425 825 I N 0.728 121.342 120.570 0.072 0.000 2.127 825 I HA -0.321 3.855 4.170 0.010 0.000 0.241 825 I C 2.378 178.554 176.117 0.099 0.000 1.075 825 I CA 1.284 62.652 61.300 0.113 0.000 1.334 825 I CB -1.264 36.871 38.000 0.225 0.000 1.040 825 I HN 0.353 nan 8.210 nan 0.000 0.405 826 L N 1.021 122.289 121.223 0.076 0.000 1.956 826 L HA -0.235 4.111 4.340 0.010 0.000 0.216 826 L C 2.828 179.745 176.870 0.078 0.000 1.073 826 L CA 1.838 56.730 54.840 0.087 0.000 0.762 826 L CB -0.901 41.183 42.059 0.042 0.000 0.889 826 L HN 0.232 nan 8.230 nan 0.000 0.433 827 A N -0.431 122.422 122.820 0.055 0.000 2.093 827 A HA -0.245 4.081 4.320 0.010 0.000 0.222 827 A C 2.357 179.966 177.584 0.043 0.000 1.162 827 A CA 2.376 54.441 52.037 0.047 0.000 0.655 827 A CB -0.561 18.458 19.000 0.031 0.000 0.805 827 A HN 0.632 nan 8.150 nan 0.000 0.461 828 S N -2.697 113.030 115.700 0.045 0.000 2.564 828 S HA 0.121 4.597 4.470 0.010 0.000 0.231 828 S C 1.421 176.043 174.600 0.037 0.000 1.067 828 S CA 0.451 58.673 58.200 0.037 0.000 0.908 828 S CB 0.005 63.225 63.200 0.034 0.000 0.809 828 S HN 0.615 nan 8.310 nan 0.000 0.491 829 Q N 0.608 120.437 119.800 0.048 0.000 2.157 829 Q HA 0.498 4.844 4.340 0.010 0.000 0.235 829 Q C 0.761 176.787 176.000 0.044 0.000 0.803 829 Q CA 0.109 55.937 55.803 0.042 0.000 0.967 829 Q CB 1.620 30.385 28.738 0.044 0.000 1.150 829 Q HN 0.634 nan 8.270 nan 0.000 0.482 830 G N 1.027 109.864 108.800 0.062 0.000 2.627 830 G HA2 -0.270 3.696 3.960 0.010 0.000 0.214 830 G HA3 -0.270 3.696 3.960 0.010 0.000 0.214 830 G C 0.091 175.054 174.900 0.106 0.000 1.331 830 G CA -0.233 44.904 45.100 0.062 0.000 0.891 830 G HN 0.113 nan 8.290 nan 0.000 0.539 831 L N 0.403 121.668 121.223 0.070 0.000 1.943 831 L HA -0.099 4.247 4.340 0.010 0.000 0.215 831 L C 3.058 180.000 176.870 0.120 0.000 1.074 831 L CA 2.989 57.916 54.840 0.145 0.000 0.759 831 L CB -0.783 41.287 42.059 0.018 0.000 0.888 831 L HN 0.831 nan 8.230 nan 0.000 0.433 832 K N -0.072 120.344 120.400 0.027 0.000 2.107 832 K HA -0.273 4.053 4.320 0.010 0.000 0.211 832 K C 2.011 178.595 176.600 -0.026 0.000 1.049 832 K CA 1.880 58.148 56.287 -0.032 0.000 0.927 832 K CB -0.544 31.936 32.500 -0.034 0.000 0.714 832 K HN 0.531 nan 8.250 nan 0.000 0.452 833 A N 1.626 124.469 122.820 0.038 0.000 1.848 833 A HA -0.260 4.066 4.320 0.010 0.000 0.217 833 A C 2.013 179.660 177.584 0.105 0.000 1.220 833 A CA 1.865 53.941 52.037 0.065 0.000 0.645 833 A CB -1.109 17.950 19.000 0.097 0.000 0.842 833 A HN 0.379 nan 8.150 nan 0.000 0.451 834 F N 1.062 121.011 119.950 -0.002 0.000 2.048 834 F HA -0.285 4.252 4.527 0.017 0.000 0.296 834 F C 2.022 177.745 175.800 -0.129 0.000 1.109 834 F CA 1.901 59.892 58.000 -0.015 0.000 1.214 834 F CB -0.629 38.374 39.000 0.006 0.000 0.963 834 F HN 0.215 nan 8.300 nan 0.000 0.491 835 I N 0.854 121.160 120.570 -0.440 0.000 2.151 835 I HA -0.261 3.915 4.170 0.010 0.000 0.243 835 I C 2.868 178.636 176.117 -0.581 0.000 1.080 835 I CA 1.666 62.503 61.300 -0.772 0.000 1.339 835 I CB -2.364 35.235 38.000 -0.669 0.000 1.039 835 I HN 0.341 nan 8.210 nan 0.000 0.409 836 G N 0.345 108.952 108.800 -0.321 0.000 2.408 836 G HA2 0.009 3.975 3.960 0.010 0.000 0.217 836 G HA3 0.009 3.975 3.960 0.010 0.000 0.217 836 G C 1.084 175.885 174.900 -0.164 0.000 1.150 836 G CA 0.667 45.628 45.100 -0.232 0.000 0.776 836 G HN 0.548 nan 8.290 nan 0.000 0.542 840 N N 1.673 120.212 118.700 -0.267 0.000 2.268 840 N HA 0.275 5.021 4.740 0.010 0.000 0.204 840 N C 0.651 176.141 175.510 -0.034 0.000 1.124 840 N CA 0.892 53.869 53.050 -0.121 0.000 0.838 840 N CB 1.127 39.557 38.487 -0.095 0.000 0.994 840 N HN 0.622 nan 8.380 nan 0.000 0.489 844 Y N 1.834 122.070 120.300 -0.106 0.000 2.163 844 Y HA -0.053 4.507 4.550 0.018 0.000 0.288 844 Y C 2.177 178.011 175.900 -0.110 0.000 1.136 844 Y CA 2.104 60.138 58.100 -0.110 0.000 1.147 844 Y CB -0.118 38.368 38.460 0.043 0.000 0.987 844 Y HN 0.244 nan 8.280 nan 0.000 0.509 845 L N 0.619 121.955 121.223 0.189 0.000 2.079 845 L HA -0.246 4.100 4.340 0.010 0.000 0.210 845 L C 2.119 178.965 176.870 -0.040 0.000 1.081 845 L CA 1.952 56.859 54.840 0.111 0.000 0.752 845 L CB -0.655 41.467 42.059 0.105 0.000 0.896 845 L HN 0.364 nan 8.230 nan 0.000 0.433 846 Q N -1.760 117.984 119.800 -0.092 0.000 2.137 846 Q HA -0.102 4.244 4.340 0.010 0.000 0.198 846 Q C 1.964 177.834 176.000 -0.217 0.000 0.960 846 Q CA 1.797 57.529 55.803 -0.118 0.000 0.847 846 Q CB -0.118 28.564 28.738 -0.094 0.000 0.915 846 Q HN 0.510 nan 8.270 nan 0.000 0.448 847 T N 0.342 114.646 114.554 -0.416 0.000 2.770 847 T HA -0.042 4.314 4.350 0.010 0.000 0.263 847 T C 1.063 175.345 174.700 -0.697 0.000 1.039 847 T CA 1.139 62.831 62.100 -0.680 0.000 1.142 847 T CB -0.043 68.109 68.868 -1.192 0.000 0.868 847 T HN 0.141 nan 8.240 nan 0.000 0.435 848 F N 0.259 119.981 119.950 -0.379 0.000 2.637 848 F HA 0.490 5.020 4.527 0.005 0.000 0.284 848 F C 1.892 177.549 175.800 -0.239 0.000 1.105 848 F CA -0.069 57.683 58.000 -0.413 0.000 1.356 848 F CB -0.678 37.868 39.000 -0.756 0.000 1.096 848 F HN 0.371 nan 8.300 nan 0.000 0.616 849 G N 0.970 109.745 108.800 -0.042 0.000 2.554 849 G HA2 -0.285 3.681 3.960 0.010 0.000 0.253 849 G HA3 -0.285 3.681 3.960 0.010 0.000 0.253 849 G C 0.644 175.619 174.900 0.124 0.000 1.172 849 G CA 0.402 45.526 45.100 0.041 0.000 0.950 849 G HN 0.293 nan 8.290 nan 0.000 0.557 850 E N 0.088 120.351 120.200 0.105 0.000 2.568 850 E HA 0.209 4.565 4.350 0.010 0.000 0.220 850 E C 0.291 176.945 176.600 0.090 0.000 0.869 850 E CA 0.430 56.907 56.400 0.128 0.000 1.268 850 E CB 0.814 30.569 29.700 0.092 0.000 1.252 850 E HN 0.424 nan 8.360 nan 0.000 0.606 851 D N 0.889 121.321 120.400 0.053 0.000 2.501 851 D HA 0.087 4.733 4.640 0.010 0.000 0.224 851 D C -0.208 176.092 176.300 0.001 0.000 1.202 851 D CA 0.215 54.227 54.000 0.020 0.000 0.829 851 D CB 1.092 41.898 40.800 0.010 0.000 1.023 851 D HN -0.079 nan 8.370 nan 0.000 0.499 852 T N 0.761 115.320 114.554 0.008 0.000 2.829 852 T HA 0.353 4.709 4.350 0.010 0.000 0.280 852 T C 0.286 174.911 174.700 -0.126 0.000 0.999 852 T CA -0.526 61.559 62.100 -0.025 0.000 0.983 852 T CB 2.914 71.802 68.868 0.033 0.000 0.968 852 T HN -0.254 nan 8.240 nan 0.000 0.446 853 V N 5.264 125.077 119.914 -0.169 0.000 2.530 853 V HA 0.253 4.379 4.120 0.010 0.000 0.282 853 V C -1.977 173.763 176.094 -0.591 0.000 1.048 853 V CA -1.853 60.287 62.300 -0.266 0.000 0.997 853 V CB 0.610 32.325 31.823 -0.181 0.000 0.987 853 V HN 0.726 nan 8.190 nan 0.000 0.477 854 P HA 0.182 nan 4.420 nan 0.000 0.268 854 P C -1.232 175.546 177.300 -0.870 0.000 1.208 854 P CA 0.396 62.557 63.100 -1.564 0.000 0.777 854 P CB 0.166 31.329 31.700 -0.895 0.000 0.875 855 Y N -1.812 118.144 120.300 -0.574 0.000 2.655 855 Y HA 0.546 5.104 4.550 0.013 0.000 0.336 855 Y C -0.137 175.717 175.900 -0.076 0.000 1.154 855 Y CA -1.740 56.224 58.100 -0.228 0.000 1.055 855 Y CB 1.075 39.443 38.460 -0.154 0.000 1.295 855 Y HN 0.059 nan 8.280 nan 0.000 0.465 856 R N 2.467 123.112 120.500 0.240 0.000 2.421 856 R HA 0.284 4.630 4.340 0.010 0.000 0.305 856 R C -0.874 175.601 176.300 0.291 0.000 1.039 856 R CA -0.017 56.193 56.100 0.184 0.000 1.003 856 R CB 0.368 30.723 30.300 0.092 0.000 0.959 856 R HN 0.904 nan 8.270 nan 0.000 0.427 857 R N 0.000 120.663 120.500 0.272 0.000 2.786 857 R HA 0.000 4.346 4.340 0.010 0.000 0.208 857 R CA 0.000 56.259 56.100 0.264 0.000 0.921 857 R CB 0.000 30.461 30.300 0.268 0.000 0.687 857 R HN 0.000 nan 8.270 nan 0.000 0.535