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 3d7c_1_A DATA FIRST_RESID 727 DATA SEQUENCE MEDPDQLYTT LKNLLAQIKS HPSAWPFMEP VKKSEAPDYY EVIRFPIDLK DATA SEQUENCE TMTERLRSRY YVTRKLFVAD LQRVIANCRE YNPPDSEYCR CASALEKFFY DATA SEQUENCE FKLKEGGLID K 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 727 M HA 0.000 nan 4.480 nan 0.000 0.227 727 M C 0.000 176.307 176.300 0.011 0.000 1.140 727 M CA 0.000 55.309 55.300 0.016 0.000 0.988 727 M CB 0.000 32.617 32.600 0.028 0.000 1.302 728 E N -0.058 120.146 120.200 0.008 0.000 2.474 728 E HA 0.375 4.716 4.350 -0.014 0.000 0.195 728 E C 0.170 176.774 176.600 0.007 0.000 1.039 728 E CA 0.781 57.184 56.400 0.005 0.000 0.881 728 E CB 0.323 30.024 29.700 0.003 0.000 0.970 728 E HN 0.937 nan 8.360 nan 0.000 0.486 729 D N 0.000 120.406 120.400 0.010 0.000 2.517 729 D HA 0.181 4.812 4.640 -0.014 0.000 0.301 729 D C -1.808 174.506 176.300 0.023 0.000 1.202 729 D CA -2.246 51.762 54.000 0.013 0.000 0.910 729 D CB 1.455 42.262 40.800 0.011 0.000 1.021 729 D HN 0.008 nan 8.370 nan 0.000 0.499 730 P HA -0.088 nan 4.420 nan 0.000 0.220 730 P C 0.678 178.021 177.300 0.071 0.000 1.148 730 P CA 0.753 63.879 63.100 0.043 0.000 0.803 730 P CB 0.715 32.429 31.700 0.024 0.000 0.782 731 D N -0.189 120.242 120.400 0.051 0.000 2.097 731 D HA -0.153 4.479 4.640 -0.014 0.000 0.197 731 D C 2.184 178.542 176.300 0.095 0.000 0.984 731 D CA 0.924 54.968 54.000 0.073 0.000 0.826 731 D CB -0.751 40.070 40.800 0.035 0.000 0.973 731 D HN 0.267 nan 8.370 nan 0.000 0.460 732 Q N 0.054 119.885 119.800 0.053 0.000 2.077 732 Q HA -0.194 4.137 4.340 -0.014 0.000 0.206 732 Q C 2.195 178.210 176.000 0.025 0.000 0.989 732 Q CA 1.075 56.898 55.803 0.033 0.000 0.853 732 Q CB -0.204 28.543 28.738 0.014 0.000 0.907 732 Q HN 0.175 nan 8.270 nan 0.000 0.418 733 L N 0.112 121.356 121.223 0.035 0.000 1.989 733 L HA -0.215 4.117 4.340 -0.014 0.000 0.211 733 L C 2.234 179.111 176.870 0.012 0.000 1.071 733 L CA 2.139 56.986 54.840 0.012 0.000 0.749 733 L CB -1.112 40.972 42.059 0.040 0.000 0.890 733 L HN 0.382 nan 8.230 nan 0.000 0.431 734 Y N 0.334 120.620 120.300 -0.022 0.000 2.097 734 Y HA -0.328 4.217 4.550 -0.007 0.000 0.282 734 Y C 2.721 178.602 175.900 -0.033 0.000 1.152 734 Y CA 2.915 61.010 58.100 -0.008 0.000 1.136 734 Y CB -0.768 37.702 38.460 0.016 0.000 0.975 734 Y HN 0.474 nan 8.280 nan 0.000 0.498 735 T N -3.730 110.845 114.554 0.035 0.000 2.777 735 T HA -0.148 4.194 4.350 -0.014 0.000 0.266 735 T C 1.813 176.438 174.700 -0.126 0.000 1.040 735 T CA 1.674 63.749 62.100 -0.042 0.000 1.141 735 T CB -1.123 67.780 68.868 0.059 0.000 0.868 735 T HN 0.347 nan 8.240 nan 0.000 0.444 736 T N 2.871 117.356 114.554 -0.115 0.000 2.635 736 T HA 0.005 4.347 4.350 -0.014 0.000 0.267 736 T C 1.920 176.452 174.700 -0.281 0.000 1.040 736 T CA 1.539 63.544 62.100 -0.159 0.000 1.156 736 T CB -0.623 68.164 68.868 -0.134 0.000 0.863 736 T HN 0.308 nan 8.240 nan 0.000 0.430 737 L N 0.736 121.719 121.223 -0.400 0.000 2.046 737 L HA -0.095 4.236 4.340 -0.014 0.000 0.208 737 L C 2.699 179.271 176.870 -0.496 0.000 1.077 737 L CA 1.443 55.867 54.840 -0.693 0.000 0.747 737 L CB -0.547 41.044 42.059 -0.779 0.000 0.896 737 L HN 0.266 nan 8.230 nan 0.000 0.432 738 K N 0.302 120.457 120.400 -0.409 0.000 2.057 738 K HA -0.168 4.143 4.320 -0.014 0.000 0.206 738 K C 1.925 178.432 176.600 -0.155 0.000 1.050 738 K CA 1.487 57.593 56.287 -0.300 0.000 0.935 738 K CB 0.013 32.262 32.500 -0.419 0.000 0.715 738 K HN 0.224 nan 8.250 nan 0.000 0.439 739 N N 1.194 119.806 118.700 -0.146 0.000 2.166 739 N HA -0.161 4.570 4.740 -0.014 0.000 0.186 739 N C 1.719 177.196 175.510 -0.055 0.000 1.019 739 N CA 0.937 53.943 53.050 -0.074 0.000 0.856 739 N CB -0.365 38.085 38.487 -0.062 0.000 0.993 739 N HN 0.175 nan 8.380 nan 0.000 0.426 740 L N 0.762 121.913 121.223 -0.120 0.000 2.017 740 L HA -0.041 4.291 4.340 -0.014 0.000 0.208 740 L C 1.969 178.853 176.870 0.024 0.000 1.073 740 L CA 1.349 56.136 54.840 -0.087 0.000 0.745 740 L CB -0.853 41.076 42.059 -0.216 0.000 0.894 740 L HN 0.115 nan 8.230 nan 0.000 0.432 741 L N -0.446 120.799 121.223 0.036 0.000 2.179 741 L HA 0.093 4.425 4.340 -0.014 0.000 0.208 741 L C 2.462 179.404 176.870 0.121 0.000 1.096 741 L CA 1.738 56.671 54.840 0.156 0.000 0.779 741 L CB -0.935 41.260 42.059 0.225 0.000 0.922 741 L HN 0.258 nan 8.230 nan 0.000 0.443 742 A N -0.820 122.046 122.820 0.078 0.000 1.908 742 A HA -0.282 4.029 4.320 -0.014 0.000 0.218 742 A C 2.193 179.854 177.584 0.128 0.000 1.181 742 A CA 2.039 54.126 52.037 0.084 0.000 0.627 742 A CB -0.581 18.449 19.000 0.051 0.000 0.818 742 A HN 0.646 nan 8.150 nan 0.000 0.445 743 Q N -0.627 119.268 119.800 0.159 0.000 2.046 743 Q HA -0.085 4.246 4.340 -0.014 0.000 0.200 743 Q C 2.086 178.337 176.000 0.419 0.000 0.975 743 Q CA 1.500 57.465 55.803 0.270 0.000 0.836 743 Q CB -0.322 28.586 28.738 0.283 0.000 0.896 743 Q HN 0.741 nan 8.270 nan 0.000 0.428 744 I N 0.916 121.718 120.570 0.386 0.000 2.163 744 I HA -0.306 3.855 4.170 -0.014 0.000 0.243 744 I C 1.945 178.238 176.117 0.293 0.000 1.085 744 I CA 1.367 62.918 61.300 0.419 0.000 1.347 744 I CB -0.200 37.952 38.000 0.253 0.000 1.044 744 I HN 0.119 nan 8.210 nan 0.000 0.408 745 K N 0.224 120.746 120.400 0.204 0.000 2.442 745 K HA -0.046 4.265 4.320 -0.014 0.000 0.198 745 K C 1.983 178.669 176.600 0.143 0.000 1.042 745 K CA 0.923 57.305 56.287 0.158 0.000 0.958 745 K CB -0.043 32.528 32.500 0.118 0.000 0.766 745 K HN 0.182 nan 8.250 nan 0.000 0.474 746 S N -0.350 115.438 115.700 0.147 0.000 2.501 746 S HA -0.041 4.421 4.470 -0.014 0.000 0.220 746 S C 0.470 175.092 174.600 0.036 0.000 0.997 746 S CA -0.083 58.170 58.200 0.088 0.000 0.919 746 S CB -0.125 63.125 63.200 0.083 0.000 0.778 746 S HN 0.346 nan 8.310 nan 0.000 0.523 747 H N 3.322 122.362 119.070 -0.051 0.000 2.764 747 H HA 0.101 4.649 4.556 -0.014 0.000 0.341 747 H C -1.742 173.567 175.328 -0.031 0.000 1.072 747 H CA -1.362 54.568 56.048 -0.197 0.000 1.444 747 H CB 1.376 30.915 29.762 -0.371 0.000 1.458 747 H HN 0.031 nan 8.280 nan 0.000 0.572 748 P HA -0.148 nan 4.420 nan 0.000 0.222 748 P C 1.150 178.627 177.300 0.295 0.000 1.147 748 P CA 1.156 64.269 63.100 0.022 0.000 0.790 748 P CB 0.210 31.852 31.700 -0.098 0.000 0.780 749 S N -0.843 115.104 115.700 0.411 0.000 2.562 749 S HA 0.200 4.661 4.470 -0.014 0.000 0.221 749 S C 1.978 176.732 174.600 0.257 0.000 0.975 749 S CA 0.409 58.824 58.200 0.357 0.000 0.918 749 S CB -0.845 62.576 63.200 0.368 0.000 0.772 749 S HN 0.105 nan 8.310 nan 0.000 0.531 750 A N 2.166 125.169 122.820 0.306 0.000 2.168 750 A HA 0.087 4.398 4.320 -0.014 0.000 0.215 750 A C 1.843 179.480 177.584 0.088 0.000 1.152 750 A CA 0.683 52.891 52.037 0.285 0.000 0.716 750 A CB -1.212 17.943 19.000 0.259 0.000 0.794 750 A HN 0.940 nan 8.150 nan 0.000 0.465 751 W N 0.926 122.224 121.300 -0.004 0.000 2.321 751 W HA -0.113 4.539 4.660 -0.014 0.000 0.306 751 W C -1.646 174.720 176.519 -0.256 0.000 1.217 751 W CA 1.642 58.932 57.345 -0.091 0.000 1.257 751 W CB -2.154 27.270 29.460 -0.060 0.000 1.145 751 W HN 0.297 nan 8.180 nan 0.000 0.509 752 P HA -0.031 nan 4.420 nan 0.000 0.237 752 P C 0.512 177.148 177.300 -1.106 0.000 1.178 752 P CA 1.081 63.240 63.100 -1.568 0.000 0.766 752 P CB -0.583 29.712 31.700 -2.340 0.000 0.876 753 F N -2.692 117.067 119.950 -0.318 0.000 2.683 753 F HA 0.305 4.823 4.527 -0.014 0.000 0.306 753 F C 1.856 177.587 175.800 -0.115 0.000 1.102 753 F CA -0.059 57.811 58.000 -0.216 0.000 1.244 753 F CB -0.465 38.432 39.000 -0.171 0.000 1.029 753 F HN -0.217 nan 8.300 nan 0.000 0.545 754 M N -0.095 119.512 119.600 0.012 0.000 2.349 754 M HA 0.085 4.556 4.480 -0.014 0.000 0.266 754 M C 0.291 176.608 176.300 0.028 0.000 1.076 754 M CA 1.265 56.594 55.300 0.048 0.000 1.126 754 M CB -0.416 32.223 32.600 0.066 0.000 1.392 754 M HN 0.111 nan 8.290 nan 0.000 0.440 755 E N -0.933 119.266 120.200 -0.002 0.000 2.429 755 E HA 0.367 4.709 4.350 -0.014 0.000 0.276 755 E C -2.530 174.057 176.600 -0.022 0.000 0.953 755 E CA -2.072 54.326 56.400 -0.002 0.000 0.787 755 E CB 1.731 31.432 29.700 0.002 0.000 1.307 755 E HN -0.081 nan 8.360 nan 0.000 0.458 756 P HA -0.008 nan 4.420 nan 0.000 0.265 756 P C -0.398 176.887 177.300 -0.024 0.000 1.193 756 P CA -0.191 62.925 63.100 0.026 0.000 0.765 756 P CB 0.319 32.068 31.700 0.082 0.000 0.823 757 V N 3.575 123.403 119.914 -0.144 0.000 2.625 757 V HA -0.111 4.000 4.120 -0.014 0.000 0.305 757 V C 1.022 177.107 176.094 -0.015 0.000 1.055 757 V CA 0.619 62.736 62.300 -0.306 0.000 1.209 757 V CB -0.726 30.475 31.823 -1.038 0.000 0.877 757 V HN 0.388 nan 8.190 nan 0.000 0.489 758 K N 4.427 124.809 120.400 -0.029 0.000 2.270 758 K HA 0.218 4.530 4.320 -0.014 0.000 0.276 758 K C 1.056 177.701 176.600 0.075 0.000 1.023 758 K CA -0.593 55.720 56.287 0.042 0.000 0.955 758 K CB 1.293 33.806 32.500 0.021 0.000 0.975 758 K HN 0.741 nan 8.250 nan 0.000 0.471 759 K N 0.689 121.168 120.400 0.131 0.000 2.103 759 K HA -0.124 4.187 4.320 -0.014 0.000 0.204 759 K C 2.277 178.934 176.600 0.094 0.000 1.052 759 K CA 1.565 57.940 56.287 0.146 0.000 0.945 759 K CB -0.126 32.461 32.500 0.144 0.000 0.722 759 K HN 0.686 nan 8.250 nan 0.000 0.443 760 S N 1.108 116.848 115.700 0.066 0.000 2.440 760 S HA -0.236 4.226 4.470 -0.014 0.000 0.240 760 S C 1.922 176.559 174.600 0.062 0.000 1.014 760 S CA 1.582 59.815 58.200 0.056 0.000 0.980 760 S CB -0.133 63.091 63.200 0.041 0.000 0.775 760 S HN 0.430 nan 8.310 nan 0.000 0.499 761 E N 1.261 121.498 120.200 0.062 0.000 2.162 761 E HA 0.333 4.675 4.350 -0.014 0.000 0.193 761 E C 0.527 177.188 176.600 0.100 0.000 0.953 761 E CA 0.514 56.958 56.400 0.073 0.000 0.849 761 E CB 0.341 30.079 29.700 0.063 0.000 0.810 761 E HN 0.541 nan 8.360 nan 0.000 0.470 762 A N 1.676 124.547 122.820 0.085 0.000 3.082 762 A HA 0.330 4.641 4.320 -0.014 0.000 0.328 762 A C -2.199 175.482 177.584 0.161 0.000 1.089 762 A CA -1.153 50.968 52.037 0.138 0.000 0.802 762 A CB 0.815 19.805 19.000 -0.017 0.000 1.138 762 A HN 0.117 nan 8.150 nan 0.000 0.474 763 P HA -0.118 nan 4.420 nan 0.000 0.223 763 P C 0.400 177.807 177.300 0.178 0.000 1.151 763 P CA 1.377 64.571 63.100 0.157 0.000 0.787 763 P CB 0.191 31.962 31.700 0.118 0.000 0.788 764 D N -2.152 118.371 120.400 0.205 0.000 2.340 764 D HA -0.105 4.526 4.640 -0.014 0.000 0.217 764 D C 1.692 178.091 176.300 0.165 0.000 1.081 764 D CA -0.524 53.588 54.000 0.186 0.000 0.842 764 D CB -1.130 39.776 40.800 0.175 0.000 0.934 764 D HN 0.089 nan 8.370 nan 0.000 0.511 765 Y N 0.932 121.194 120.300 -0.063 0.000 2.151 765 Y HA -0.274 4.267 4.550 -0.015 0.000 0.284 765 Y C 1.166 176.819 175.900 -0.410 0.000 1.166 765 Y CA 1.799 59.625 58.100 -0.457 0.000 1.163 765 Y CB -0.267 37.693 38.460 -0.834 0.000 0.974 765 Y HN -0.070 nan 8.280 nan 0.000 0.511 766 Y N -0.800 119.512 120.300 0.020 0.000 2.544 766 Y HA -0.005 4.536 4.550 -0.015 0.000 0.286 766 Y C 2.243 178.093 175.900 -0.083 0.000 1.141 766 Y CA 0.894 58.971 58.100 -0.038 0.000 1.299 766 Y CB -0.149 38.328 38.460 0.029 0.000 1.030 766 Y HN 0.138 nan 8.280 nan 0.000 0.543 767 E N 0.213 120.444 120.200 0.052 0.000 2.076 767 E HA -0.086 4.255 4.350 -0.014 0.000 0.190 767 E C 2.060 178.628 176.600 -0.053 0.000 0.979 767 E CA 1.103 57.506 56.400 0.005 0.000 0.807 767 E CB -0.362 29.359 29.700 0.036 0.000 0.761 767 E HN 0.176 nan 8.360 nan 0.000 0.454 768 V N 0.795 120.665 119.914 -0.075 0.000 2.323 768 V HA -0.050 4.062 4.120 -0.014 0.000 0.244 768 V C 1.046 177.035 176.094 -0.177 0.000 1.041 768 V CA 0.877 63.136 62.300 -0.070 0.000 1.025 768 V CB -0.139 31.727 31.823 0.072 0.000 0.656 768 V HN 0.222 nan 8.190 nan 0.000 0.451 769 I N 1.277 121.612 120.570 -0.392 0.000 2.337 769 I HA 0.330 4.492 4.170 -0.014 0.000 0.285 769 I C 0.918 176.851 176.117 -0.306 0.000 1.041 769 I CA -0.010 61.026 61.300 -0.438 0.000 1.199 769 I CB 1.192 38.630 38.000 -0.937 0.000 1.370 769 I HN 0.215 nan 8.210 nan 0.000 0.470 770 R N 4.077 124.433 120.500 -0.241 0.000 2.240 770 R HA 0.102 4.433 4.340 -0.014 0.000 0.203 770 R C -0.124 175.805 176.300 -0.618 0.000 1.011 770 R CA 0.726 56.587 56.100 -0.397 0.000 1.007 770 R CB -0.006 30.006 30.300 -0.480 0.000 0.911 770 R HN 0.341 nan 8.270 nan 0.000 0.468 771 F N 2.569 122.506 119.950 -0.022 0.000 2.471 771 F HA 0.328 4.847 4.527 -0.013 0.000 0.318 771 F C -2.008 173.797 175.800 0.007 0.000 1.308 771 F CA -3.078 54.925 58.000 0.005 0.000 1.162 771 F CB 0.823 39.825 39.000 0.003 0.000 1.383 771 F HN -0.189 nan 8.300 nan 0.000 0.552 772 P HA 0.196 nan 4.420 nan 0.000 0.268 772 P C -0.454 176.942 177.300 0.159 0.000 1.205 772 P CA 0.142 63.348 63.100 0.176 0.000 0.771 772 P CB 2.122 34.001 31.700 0.299 0.000 0.858 773 I N 1.900 122.538 120.570 0.114 0.000 2.841 773 I HA 0.483 4.644 4.170 -0.014 0.000 0.298 773 I C -1.475 174.654 176.117 0.020 0.000 1.304 773 I CA -0.476 60.851 61.300 0.044 0.000 1.019 773 I CB 2.377 40.377 38.000 -0.000 0.000 1.282 773 I HN 0.583 nan 8.210 nan 0.000 0.432 774 D N 5.419 125.817 120.400 -0.003 0.000 2.665 774 D HA 0.210 4.842 4.640 -0.014 0.000 0.287 774 D C -0.232 176.060 176.300 -0.013 0.000 1.266 774 D CA -0.541 53.462 54.000 0.005 0.000 0.830 774 D CB 1.115 41.926 40.800 0.018 0.000 1.356 774 D HN 0.483 nan 8.370 nan 0.000 0.437 775 L N 0.036 121.266 121.223 0.012 0.000 2.313 775 L HA 0.002 4.334 4.340 -0.014 0.000 0.214 775 L C 2.632 179.517 176.870 0.026 0.000 1.119 775 L CA 0.698 55.544 54.840 0.011 0.000 0.809 775 L CB -0.323 41.764 42.059 0.047 0.000 0.933 775 L HN 0.432 nan 8.230 nan 0.000 0.449 776 K N 0.146 120.561 120.400 0.025 0.000 2.031 776 K HA -0.117 4.194 4.320 -0.014 0.000 0.205 776 K C 2.008 178.618 176.600 0.015 0.000 1.049 776 K CA 1.630 57.932 56.287 0.026 0.000 0.939 776 K CB 0.012 32.525 32.500 0.021 0.000 0.717 776 K HN 0.113 nan 8.250 nan 0.000 0.438 777 T N 1.481 116.035 114.554 0.000 0.000 2.788 777 T HA -0.132 4.210 4.350 -0.014 0.000 0.268 777 T C 1.812 176.490 174.700 -0.036 0.000 1.044 777 T CA 1.511 63.595 62.100 -0.026 0.000 1.139 777 T CB -0.080 68.770 68.868 -0.030 0.000 0.867 777 T HN 0.236 nan 8.240 nan 0.000 0.454 778 M N 0.870 120.468 119.600 -0.004 0.000 2.175 778 M HA -0.094 4.377 4.480 -0.014 0.000 0.264 778 M C 2.558 178.959 176.300 0.168 0.000 1.063 778 M CA 1.305 56.649 55.300 0.073 0.000 1.119 778 M CB -0.729 31.852 32.600 -0.032 0.000 1.377 778 M HN 0.225 nan 8.290 nan 0.000 0.415 779 T N 0.234 114.851 114.554 0.104 0.000 2.746 779 T HA -0.156 4.185 4.350 -0.014 0.000 0.267 779 T C 1.540 176.294 174.700 0.090 0.000 1.039 779 T CA 1.430 63.596 62.100 0.110 0.000 1.142 779 T CB -0.265 68.650 68.868 0.077 0.000 0.866 779 T HN 0.481 nan 8.240 nan 0.000 0.444 780 E N 0.659 120.884 120.200 0.041 0.000 2.107 780 E HA -0.025 4.316 4.350 -0.014 0.000 0.191 780 E C 2.580 179.170 176.600 -0.016 0.000 0.982 780 E CA 0.632 57.041 56.400 0.016 0.000 0.809 780 E CB -0.046 29.649 29.700 -0.010 0.000 0.756 780 E HN 0.383 nan 8.360 nan 0.000 0.459 781 R N 0.380 120.819 120.500 -0.102 0.000 2.081 781 R HA -0.135 4.196 4.340 -0.014 0.000 0.235 781 R C 2.452 178.660 176.300 -0.154 0.000 1.131 781 R CA 0.898 56.822 56.100 -0.293 0.000 0.960 781 R CB -0.389 29.448 30.300 -0.770 0.000 0.856 781 R HN 0.116 nan 8.270 nan 0.000 0.436 782 L N 1.289 122.579 121.223 0.112 0.000 2.017 782 L HA -0.173 4.158 4.340 -0.014 0.000 0.208 782 L C 2.078 179.145 176.870 0.328 0.000 1.073 782 L CA 1.796 56.837 54.840 0.334 0.000 0.745 782 L CB -0.223 42.034 42.059 0.329 0.000 0.894 782 L HN -0.025 nan 8.230 nan 0.000 0.432 783 R N -0.728 119.917 120.500 0.242 0.000 2.148 783 R HA -0.039 4.292 4.340 -0.014 0.000 0.227 783 R C 1.991 178.388 176.300 0.162 0.000 1.103 783 R CA 1.183 57.437 56.100 0.257 0.000 0.983 783 R CB -0.397 30.005 30.300 0.171 0.000 0.874 783 R HN 0.617 nan 8.270 nan 0.000 0.451 784 S N -0.017 115.748 115.700 0.109 0.000 2.605 784 S HA 0.122 4.583 4.470 -0.014 0.000 0.217 784 S C 0.213 174.856 174.600 0.072 0.000 0.958 784 S CA -0.407 57.833 58.200 0.068 0.000 0.919 784 S CB 0.385 63.613 63.200 0.047 0.000 0.780 784 S HN 0.129 nan 8.310 nan 0.000 0.507 785 R N -0.781 119.792 120.500 0.121 0.000 3.656 785 R HA -0.207 4.124 4.340 -0.014 0.000 0.297 785 R C 0.126 176.473 176.300 0.080 0.000 1.166 785 R CA 0.911 57.082 56.100 0.119 0.000 0.799 785 R CB -3.189 27.136 30.300 0.043 0.000 1.285 785 R HN 0.679 nan 8.270 nan 0.000 0.477 786 Y N 0.174 120.396 120.300 -0.130 0.000 2.200 786 Y HA -0.131 4.417 4.550 -0.004 0.000 0.290 786 Y C 0.939 176.734 175.900 -0.176 0.000 1.137 786 Y CA 1.491 59.446 58.100 -0.242 0.000 1.163 786 Y CB 0.108 38.270 38.460 -0.496 0.000 0.988 786 Y HN 0.182 nan 8.280 nan 0.000 0.518 787 Y N 1.347 121.842 120.300 0.325 0.000 2.603 787 Y HA 0.147 4.687 4.550 -0.018 0.000 0.341 787 Y C 1.408 177.383 175.900 0.125 0.000 1.272 787 Y CA -0.716 57.530 58.100 0.243 0.000 1.891 787 Y CB -0.766 37.874 38.460 0.301 0.000 1.910 787 Y HN 0.091 nan 8.280 nan 0.000 0.432 788 V N -1.709 118.308 119.914 0.171 0.000 3.217 788 V HA 0.018 4.129 4.120 -0.014 0.000 0.264 788 V C 0.779 176.927 176.094 0.092 0.000 1.135 788 V CA 0.908 63.267 62.300 0.098 0.000 1.142 788 V CB -0.890 30.944 31.823 0.020 0.000 0.754 788 V HN 0.556 nan 8.190 nan 0.000 0.484 789 T N -2.944 111.681 114.554 0.119 0.000 2.907 789 T HA 0.454 4.796 4.350 -0.014 0.000 0.292 789 T C 0.679 175.439 174.700 0.100 0.000 1.043 789 T CA -0.210 61.941 62.100 0.083 0.000 1.003 789 T CB 2.508 71.411 68.868 0.057 0.000 1.084 789 T HN 0.226 nan 8.240 nan 0.000 0.483 790 R N 1.130 121.657 120.500 0.045 0.000 2.105 790 R HA -0.092 4.239 4.340 -0.014 0.000 0.239 790 R C 1.787 178.120 176.300 0.054 0.000 1.135 790 R CA 1.552 57.661 56.100 0.016 0.000 0.967 790 R CB -0.317 29.974 30.300 -0.016 0.000 0.861 790 R HN 0.722 nan 8.270 nan 0.000 0.442 791 K N 0.422 120.853 120.400 0.051 0.000 2.103 791 K HA -0.124 4.188 4.320 -0.014 0.000 0.207 791 K C 2.150 178.788 176.600 0.063 0.000 1.048 791 K CA 1.561 57.876 56.287 0.046 0.000 0.930 791 K CB -0.141 32.378 32.500 0.032 0.000 0.716 791 K HN 0.223 nan 8.250 nan 0.000 0.444 792 L N -0.266 121.030 121.223 0.122 0.000 2.056 792 L HA -0.172 4.160 4.340 -0.014 0.000 0.207 792 L C 2.266 179.235 176.870 0.166 0.000 1.078 792 L CA 1.038 56.011 54.840 0.221 0.000 0.749 792 L CB -0.318 41.956 42.059 0.359 0.000 0.901 792 L HN 0.129 nan 8.230 nan 0.000 0.433 793 F N -0.037 119.770 119.950 -0.238 0.000 2.075 793 F HA -0.221 4.295 4.527 -0.018 0.000 0.297 793 F C 2.284 177.828 175.800 -0.427 0.000 1.113 793 F CA 1.672 59.217 58.000 -0.759 0.000 1.218 793 F CB -0.188 38.356 39.000 -0.760 0.000 0.984 793 F HN -0.266 nan 8.300 nan 0.000 0.472 794 V N 0.603 120.489 119.914 -0.047 0.000 2.343 794 V HA -0.319 3.793 4.120 -0.014 0.000 0.247 794 V C 2.714 178.703 176.094 -0.174 0.000 1.051 794 V CA 1.697 63.930 62.300 -0.113 0.000 1.036 794 V CB -1.615 30.216 31.823 0.014 0.000 0.654 794 V HN 0.505 nan 8.190 nan 0.000 0.451 795 A N 0.030 122.789 122.820 -0.102 0.000 1.883 795 A HA -0.287 4.024 4.320 -0.014 0.000 0.217 795 A C 1.995 179.492 177.584 -0.144 0.000 1.186 795 A CA 2.312 54.299 52.037 -0.085 0.000 0.624 795 A CB -0.671 18.309 19.000 -0.034 0.000 0.822 795 A HN 0.533 nan 8.150 nan 0.000 0.444 796 D N -0.807 119.475 120.400 -0.196 0.000 2.117 796 D HA -0.081 4.550 4.640 -0.014 0.000 0.198 796 D C 1.822 177.914 176.300 -0.347 0.000 0.982 796 D CA 0.930 54.799 54.000 -0.219 0.000 0.828 796 D CB -0.331 40.361 40.800 -0.180 0.000 0.967 796 D HN 0.288 nan 8.370 nan 0.000 0.464 797 L N 0.938 121.822 121.223 -0.566 0.000 2.017 797 L HA -0.164 4.167 4.340 -0.014 0.000 0.208 797 L C 2.027 178.607 176.870 -0.484 0.000 1.073 797 L CA 1.774 56.208 54.840 -0.677 0.000 0.745 797 L CB -0.605 40.847 42.059 -1.012 0.000 0.894 797 L HN 0.023 nan 8.230 nan 0.000 0.432 798 Q N -1.111 118.491 119.800 -0.329 0.000 2.226 798 Q HA -0.229 4.102 4.340 -0.014 0.000 0.204 798 Q C 2.300 178.258 176.000 -0.069 0.000 0.975 798 Q CA 1.462 57.210 55.803 -0.091 0.000 0.866 798 Q CB -0.197 28.545 28.738 0.007 0.000 0.915 798 Q HN 0.457 nan 8.270 nan 0.000 0.440 799 R N 0.188 120.623 120.500 -0.109 0.000 2.193 799 R HA -0.060 4.271 4.340 -0.014 0.000 0.213 799 R C 1.962 178.213 176.300 -0.081 0.000 1.055 799 R CA 0.394 56.453 56.100 -0.068 0.000 0.995 799 R CB 0.158 30.427 30.300 -0.052 0.000 0.893 799 R HN 0.068 nan 8.270 nan 0.000 0.459 800 V N 1.338 121.160 119.914 -0.154 0.000 2.287 800 V HA -0.288 3.824 4.120 -0.014 0.000 0.248 800 V C 2.277 178.210 176.094 -0.268 0.000 1.053 800 V CA 1.475 63.652 62.300 -0.205 0.000 1.027 800 V CB -0.341 31.298 31.823 -0.307 0.000 0.646 800 V HN 0.295 nan 8.190 nan 0.000 0.447 801 I N 0.581 121.011 120.570 -0.234 0.000 2.163 801 I HA -0.165 3.997 4.170 -0.014 0.000 0.240 801 I C 2.760 178.841 176.117 -0.061 0.000 1.081 801 I CA 1.950 63.143 61.300 -0.179 0.000 1.353 801 I CB -1.852 36.117 38.000 -0.052 0.000 1.054 801 I HN 0.297 nan 8.210 nan 0.000 0.407 802 A N 1.284 124.092 122.820 -0.020 0.000 1.883 802 A HA -0.237 4.074 4.320 -0.014 0.000 0.217 802 A C 2.128 179.730 177.584 0.030 0.000 1.186 802 A CA 2.031 54.076 52.037 0.013 0.000 0.624 802 A CB -0.832 18.178 19.000 0.017 0.000 0.822 802 A HN 0.428 nan 8.150 nan 0.000 0.444 803 N N -0.333 118.383 118.700 0.026 0.000 2.104 803 N HA -0.177 4.554 4.740 -0.014 0.000 0.190 803 N C 1.790 177.379 175.510 0.131 0.000 1.024 803 N CA 1.492 54.578 53.050 0.060 0.000 0.853 803 N CB -1.127 37.402 38.487 0.069 0.000 1.008 803 N HN 0.595 nan 8.380 nan 0.000 0.424 804 C N 1.459 120.829 119.300 0.117 0.000 2.413 804 C HA -0.029 4.423 4.460 -0.014 0.000 0.276 804 C C 2.608 177.712 174.990 0.190 0.000 1.236 804 C CA 0.758 59.893 59.018 0.194 0.000 1.735 804 C CB -0.860 26.981 27.740 0.168 0.000 2.031 804 C HN 0.432 nan 8.230 nan 0.000 0.474 805 R N 0.040 120.610 120.500 0.116 0.000 2.148 805 R HA -0.108 4.223 4.340 -0.014 0.000 0.227 805 R C 2.122 178.475 176.300 0.088 0.000 1.103 805 R CA 1.561 57.718 56.100 0.095 0.000 0.983 805 R CB -0.328 30.008 30.300 0.059 0.000 0.874 805 R HN 0.579 nan 8.270 nan 0.000 0.451 806 E N 0.052 120.308 120.200 0.093 0.000 2.072 806 E HA -0.178 4.164 4.350 -0.014 0.000 0.190 806 E C 1.369 178.034 176.600 0.108 0.000 0.982 806 E CA 1.196 57.642 56.400 0.077 0.000 0.803 806 E CB -0.127 29.609 29.700 0.060 0.000 0.755 806 E HN 0.343 nan 8.360 nan 0.000 0.453 807 Y N -0.041 120.283 120.300 0.040 0.000 2.448 807 Y HA 0.250 4.792 4.550 -0.014 0.000 0.289 807 Y C -0.073 175.890 175.900 0.105 0.000 1.114 807 Y CA 0.391 58.531 58.100 0.067 0.000 1.235 807 Y CB 0.377 38.914 38.460 0.128 0.000 1.045 807 Y HN -0.037 nan 8.280 nan 0.000 0.554 808 N N 0.235 119.072 118.700 0.229 0.000 2.404 808 N HA 0.308 5.039 4.740 -0.014 0.000 0.297 808 N C -2.831 172.728 175.510 0.082 0.000 1.163 808 N CA -1.812 51.348 53.050 0.183 0.000 0.864 808 N CB 1.077 39.752 38.487 0.312 0.000 1.247 808 N HN -0.181 nan 8.380 nan 0.000 0.510 809 P HA 0.047 nan 4.420 nan 0.000 0.266 809 P C -1.819 175.508 177.300 0.044 0.000 1.195 809 P CA -0.868 62.246 63.100 0.023 0.000 0.768 809 P CB 0.373 32.075 31.700 0.004 0.000 0.838 810 P HA -0.162 nan 4.420 nan 0.000 0.220 810 P C 0.526 177.853 177.300 0.045 0.000 1.148 810 P CA 1.566 64.692 63.100 0.042 0.000 0.803 810 P CB 0.210 31.927 31.700 0.028 0.000 0.782 811 D N -0.583 119.838 120.400 0.035 0.000 2.501 811 D HA 0.048 4.680 4.640 -0.014 0.000 0.226 811 D C 0.142 176.461 176.300 0.032 0.000 1.198 811 D CA -0.255 53.766 54.000 0.036 0.000 0.830 811 D CB -0.108 40.708 40.800 0.026 0.000 1.014 811 D HN 0.030 nan 8.370 nan 0.000 0.496 812 S N -0.701 115.019 115.700 0.033 0.000 2.580 812 S HA 0.016 4.478 4.470 -0.014 0.000 0.266 812 S C 1.461 176.079 174.600 0.029 0.000 1.354 812 S CA -0.463 57.743 58.200 0.010 0.000 1.008 812 S CB 1.592 64.795 63.200 0.006 0.000 0.898 812 S HN 0.057 nan 8.310 nan 0.000 0.555 813 E N 1.013 121.200 120.200 -0.021 0.000 2.058 813 E HA -0.157 4.184 4.350 -0.014 0.000 0.194 813 E C 1.508 178.175 176.600 0.112 0.000 0.997 813 E CA 1.844 58.267 56.400 0.037 0.000 0.801 813 E CB -0.685 29.029 29.700 0.023 0.000 0.746 813 E HN 0.792 nan 8.360 nan 0.000 0.450 814 Y N 0.090 120.377 120.300 -0.022 0.000 2.114 814 Y HA -0.279 4.263 4.550 -0.013 0.000 0.282 814 Y C 2.784 178.731 175.900 0.079 0.000 1.165 814 Y CA 1.007 59.054 58.100 -0.088 0.000 1.148 814 Y CB -1.281 37.141 38.460 -0.064 0.000 0.972 814 Y HN 0.230 nan 8.280 nan 0.000 0.504 815 C N -0.536 118.917 119.300 0.256 0.000 2.450 815 C HA -0.111 4.340 4.460 -0.014 0.000 0.279 815 C C 2.737 177.818 174.990 0.151 0.000 1.335 815 C CA 0.300 59.433 59.018 0.192 0.000 1.749 815 C CB -0.993 26.828 27.740 0.135 0.000 1.963 815 C HN 0.489 nan 8.230 nan 0.000 0.501 816 R N -0.134 120.446 120.500 0.134 0.000 2.096 816 R HA -0.200 4.132 4.340 -0.014 0.000 0.240 816 R C 2.167 178.553 176.300 0.144 0.000 1.139 816 R CA 2.015 58.187 56.100 0.120 0.000 0.952 816 R CB -0.810 29.556 30.300 0.110 0.000 0.854 816 R HN 0.525 nan 8.270 nan 0.000 0.436 817 C N 0.124 119.526 119.300 0.170 0.000 2.413 817 C HA -0.118 4.334 4.460 -0.014 0.000 0.276 817 C C 2.984 178.140 174.990 0.277 0.000 1.236 817 C CA 0.762 59.898 59.018 0.197 0.000 1.735 817 C CB -1.106 26.646 27.740 0.020 0.000 2.031 817 C HN 0.623 nan 8.230 nan 0.000 0.474 818 A N 0.404 123.412 122.820 0.313 0.000 1.883 818 A HA -0.199 4.112 4.320 -0.014 0.000 0.217 818 A C 2.272 179.850 177.584 -0.010 0.000 1.186 818 A CA 2.496 54.583 52.037 0.084 0.000 0.624 818 A CB -0.881 18.145 19.000 0.043 0.000 0.822 818 A HN 0.569 nan 8.150 nan 0.000 0.444 819 S N -0.306 115.413 115.700 0.032 0.000 2.368 819 S HA -0.020 4.442 4.470 -0.014 0.000 0.225 819 S C 2.323 176.914 174.600 -0.016 0.000 1.030 819 S CA 1.177 59.375 58.200 -0.003 0.000 0.999 819 S CB -0.496 62.722 63.200 0.031 0.000 0.844 819 S HN 0.813 nan 8.310 nan 0.000 0.459 820 A N 1.213 124.059 122.820 0.044 0.000 1.877 820 A HA -0.057 4.254 4.320 -0.014 0.000 0.216 820 A C 2.136 179.689 177.584 -0.051 0.000 1.186 820 A CA 1.389 53.465 52.037 0.064 0.000 0.620 820 A CB -0.727 18.370 19.000 0.161 0.000 0.822 820 A HN 0.410 nan 8.150 nan 0.000 0.443 821 L N -0.031 121.146 121.223 -0.077 0.000 2.056 821 L HA -0.119 4.212 4.340 -0.014 0.000 0.207 821 L C 2.374 179.024 176.870 -0.367 0.000 1.078 821 L CA 2.521 57.269 54.840 -0.152 0.000 0.749 821 L CB -0.534 41.554 42.059 0.049 0.000 0.901 821 L HN 0.629 nan 8.230 nan 0.000 0.433 822 E N -0.463 119.373 120.200 -0.607 0.000 2.058 822 E HA -0.315 4.027 4.350 -0.014 0.000 0.194 822 E C 2.260 178.285 176.600 -0.960 0.000 0.997 822 E CA 1.561 57.145 56.400 -1.361 0.000 0.801 822 E CB -0.147 29.180 29.700 -0.622 0.000 0.746 822 E HN 0.468 nan 8.360 nan 0.000 0.450 823 K N -0.205 119.984 120.400 -0.352 0.000 2.026 823 K HA -0.197 4.114 4.320 -0.014 0.000 0.208 823 K C 2.152 178.766 176.600 0.025 0.000 1.048 823 K CA 1.541 57.768 56.287 -0.101 0.000 0.929 823 K CB -0.390 32.146 32.500 0.061 0.000 0.713 823 K HN 0.160 nan 8.250 nan 0.000 0.439 824 F N 1.857 121.730 119.950 -0.128 0.000 2.095 824 F HA -0.243 4.276 4.527 -0.014 0.000 0.298 824 F C 1.835 177.652 175.800 0.028 0.000 1.104 824 F CA 1.794 59.786 58.000 -0.013 0.000 1.232 824 F CB -0.581 38.237 39.000 -0.303 0.000 0.987 824 F HN 0.161 nan 8.300 nan 0.000 0.475 825 F N -1.623 118.185 119.950 -0.236 0.000 2.407 825 F HA -0.025 4.495 4.527 -0.010 0.000 0.299 825 F C 1.642 177.238 175.800 -0.339 0.000 1.097 825 F CA 0.419 58.184 58.000 -0.393 0.000 1.422 825 F CB -1.995 36.816 39.000 -0.316 0.000 1.067 825 F HN -0.025 nan 8.300 nan 0.000 0.539 826 Y N -0.152 120.071 120.300 -0.129 0.000 2.242 826 Y HA -0.049 4.492 4.550 -0.015 0.000 0.291 826 Y C 2.281 178.088 175.900 -0.156 0.000 1.137 826 Y CA 0.952 58.977 58.100 -0.125 0.000 1.181 826 Y CB -1.321 36.981 38.460 -0.263 0.000 0.989 826 Y HN 0.101 nan 8.280 nan 0.000 0.527 827 F N 0.359 120.310 119.950 0.002 0.000 2.126 827 F HA -0.268 4.251 4.527 -0.015 0.000 0.299 827 F C 2.216 177.951 175.800 -0.107 0.000 1.096 827 F CA 1.160 59.131 58.000 -0.048 0.000 1.255 827 F CB -0.117 38.849 39.000 -0.056 0.000 0.997 827 F HN -0.103 nan 8.300 nan 0.000 0.479 828 K N 0.468 120.834 120.400 -0.056 0.000 2.026 828 K HA -0.105 4.206 4.320 -0.014 0.000 0.208 828 K C 2.125 178.710 176.600 -0.026 0.000 1.048 828 K CA 1.110 57.322 56.287 -0.124 0.000 0.929 828 K CB -1.033 31.280 32.500 -0.311 0.000 0.713 828 K HN 0.338 nan 8.250 nan 0.000 0.439 829 L N 1.058 122.297 121.223 0.027 0.000 2.079 829 L HA -0.206 4.126 4.340 -0.014 0.000 0.210 829 L C 2.470 179.370 176.870 0.050 0.000 1.081 829 L CA 1.447 56.322 54.840 0.058 0.000 0.752 829 L CB -0.340 41.816 42.059 0.162 0.000 0.896 829 L HN 0.213 nan 8.230 nan 0.000 0.433 830 K N -0.247 120.190 120.400 0.062 0.000 2.062 830 K HA -0.209 4.102 4.320 -0.014 0.000 0.205 830 K C 2.032 178.658 176.600 0.043 0.000 1.051 830 K CA 1.238 57.552 56.287 0.046 0.000 0.941 830 K CB -0.090 32.435 32.500 0.042 0.000 0.719 830 K HN 0.284 nan 8.250 nan 0.000 0.440 831 E N 0.340 120.570 120.200 0.052 0.000 2.085 831 E HA -0.162 4.179 4.350 -0.014 0.000 0.194 831 E C 1.641 178.247 176.600 0.010 0.000 0.994 831 E CA 1.360 57.781 56.400 0.035 0.000 0.801 831 E CB -0.089 29.629 29.700 0.030 0.000 0.743 831 E HN 0.367 nan 8.360 nan 0.000 0.453 832 G N -0.745 108.053 108.800 -0.005 0.000 3.088 832 G HA2 0.152 4.103 3.960 -0.014 0.000 0.212 832 G HA3 0.152 4.103 3.960 -0.014 0.000 0.212 832 G C 0.949 175.838 174.900 -0.018 0.000 1.173 832 G CA 0.234 45.321 45.100 -0.022 0.000 0.779 832 G HN 0.496 nan 8.290 nan 0.000 0.540 833 G N -0.079 108.719 108.800 -0.004 0.000 2.179 833 G HA2 -0.298 3.654 3.960 -0.014 0.000 0.257 833 G HA3 -0.298 3.654 3.960 -0.014 0.000 0.257 833 G C 1.023 175.920 174.900 -0.006 0.000 1.010 833 G CA 0.620 45.718 45.100 -0.003 0.000 0.736 833 G HN 0.477 nan 8.290 nan 0.000 0.513 834 L N -0.379 120.842 121.223 -0.005 0.000 2.477 834 L HA 0.434 4.766 4.340 -0.014 0.000 0.220 834 L C 1.641 178.520 176.870 0.015 0.000 1.106 834 L CA 0.787 55.623 54.840 -0.007 0.000 0.851 834 L CB -0.066 41.978 42.059 -0.025 0.000 0.994 834 L HN 0.627 nan 8.230 nan 0.000 0.462 835 I N -5.504 115.082 120.570 0.026 0.000 3.074 835 I HA 0.498 4.660 4.170 -0.014 0.000 0.310 835 I C -1.195 174.924 176.117 0.003 0.000 1.153 835 I CA -1.102 60.210 61.300 0.021 0.000 0.993 835 I CB 1.758 39.783 38.000 0.042 0.000 1.237 835 I HN -0.300 nan 8.210 nan 0.000 0.443 836 D N 2.917 123.309 120.400 -0.013 0.000 2.399 836 D HA 0.395 5.026 4.640 -0.014 0.000 0.241 836 D C 0.398 176.681 176.300 -0.028 0.000 1.133 836 D CA 0.309 54.297 54.000 -0.020 0.000 0.890 836 D CB 1.168 41.952 40.800 -0.026 0.000 1.201 836 D HN 0.764 nan 8.370 nan 0.000 0.432 837 K N 0.000 120.389 120.400 -0.019 0.000 2.780 837 K HA 0.000 4.311 4.320 -0.014 0.000 0.191 837 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 837 K CB 0.000 32.503 32.500 0.005 0.000 1.064 837 K HN 0.000 nan 8.250 nan 0.000 0.543