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 3fwc_1_F DATA FIRST_RESID 722 DATA SEQUENCE SKQVITEQIA NDLVKEVVNS SVISIVKREF SEANYRKDFI DTMTRELYDA DATA SEQUENCE FLHERLYLIY MDSRAELKRN STLKKKFFEK WQAS 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 722 S HA 0.000 nan 4.470 nan 0.000 0.327 722 S C 0.000 174.600 174.600 -0.001 0.000 1.055 722 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 722 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 723 K N 2.167 122.567 120.400 -0.001 0.000 2.147 723 K HA -0.121 4.197 4.320 -0.003 0.000 0.205 723 K C 1.630 178.229 176.600 -0.001 0.000 1.049 723 K CA 1.107 57.394 56.287 -0.001 0.000 0.936 723 K CB -0.093 32.407 32.500 -0.001 0.000 0.722 723 K HN 0.505 nan 8.250 nan 0.000 0.446 724 Q N 0.858 120.658 119.800 -0.000 0.000 1.994 724 Q HA -0.071 4.267 4.340 -0.003 0.000 0.198 724 Q C 2.458 178.457 176.000 -0.000 0.000 0.976 724 Q CA 1.115 56.917 55.803 -0.000 0.000 0.828 724 Q CB -0.887 27.851 28.738 -0.000 0.000 0.894 724 Q HN 0.119 nan 8.270 nan 0.000 0.432 725 V N 1.769 121.683 119.914 -0.000 0.000 2.295 725 V HA -0.229 3.890 4.120 -0.003 0.000 0.246 725 V C 2.424 178.518 176.094 -0.001 0.000 1.049 725 V CA 1.308 63.607 62.300 -0.001 0.000 1.024 725 V CB -0.540 31.283 31.823 -0.001 0.000 0.648 725 V HN 0.234 nan 8.190 nan 0.000 0.447 726 I N 1.112 121.682 120.570 -0.001 0.000 2.099 726 I HA -0.258 3.910 4.170 -0.003 0.000 0.239 726 I C 2.872 178.988 176.117 -0.001 0.000 1.066 726 I CA 2.617 63.916 61.300 -0.001 0.000 1.324 726 I CB -1.989 36.011 38.000 -0.001 0.000 1.037 726 I HN 0.558 nan 8.210 nan 0.000 0.401 727 T N -1.100 113.454 114.554 -0.001 0.000 2.720 727 T HA -0.264 4.084 4.350 -0.003 0.000 0.268 727 T C 1.775 176.475 174.700 -0.001 0.000 1.037 727 T CA 1.709 63.808 62.100 -0.001 0.000 1.144 727 T CB -0.600 68.267 68.868 -0.001 0.000 0.864 727 T HN 0.460 nan 8.240 nan 0.000 0.444 728 E N 1.096 121.296 120.200 -0.001 0.000 2.077 728 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 728 E C 2.524 179.124 176.600 -0.001 0.000 0.989 728 E CA 1.102 57.502 56.400 -0.001 0.000 0.800 728 E CB -0.201 29.499 29.700 -0.000 0.000 0.746 728 E HN 0.679 nan 8.360 nan 0.000 0.452 729 Q N 0.096 119.896 119.800 -0.001 0.000 2.124 729 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 729 Q C 2.347 178.347 176.000 -0.001 0.000 0.977 729 Q CA 1.397 57.199 55.803 -0.001 0.000 0.850 729 Q CB -0.037 28.701 28.738 -0.001 0.000 0.901 729 Q HN 0.435 nan 8.270 nan 0.000 0.429 730 I N 0.433 121.002 120.570 -0.001 0.000 2.202 730 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 730 I C 2.402 178.519 176.117 -0.001 0.000 1.091 730 I CA 0.922 62.221 61.300 -0.001 0.000 1.368 730 I CB -0.397 37.602 38.000 -0.001 0.000 1.058 730 I HN 0.166 nan 8.210 nan 0.000 0.410 731 A N 0.947 123.766 122.820 -0.001 0.000 1.902 731 A HA -0.211 4.108 4.320 -0.003 0.000 0.217 731 A C 2.012 179.596 177.584 -0.001 0.000 1.181 731 A CA 1.914 53.950 52.037 -0.001 0.000 0.623 731 A CB -0.636 18.363 19.000 -0.001 0.000 0.818 731 A HN 0.394 nan 8.150 nan 0.000 0.443 732 N N 0.357 119.056 118.700 -0.001 0.000 2.244 732 N HA -0.095 4.643 4.740 -0.003 0.000 0.183 732 N C 0.986 176.495 175.510 -0.001 0.000 1.016 732 N CA 1.431 54.481 53.050 -0.001 0.000 0.866 732 N CB -0.395 38.092 38.487 -0.001 0.000 0.980 732 N HN 0.433 nan 8.380 nan 0.000 0.430 733 D N 0.325 120.724 120.400 -0.001 0.000 2.183 733 D HA -0.043 4.595 4.640 -0.003 0.000 0.203 733 D C 1.978 178.277 176.300 -0.002 0.000 0.969 733 D CA 0.224 54.223 54.000 -0.002 0.000 0.842 733 D CB -0.088 40.711 40.800 -0.002 0.000 0.957 733 D HN 0.191 nan 8.370 nan 0.000 0.484 734 L N -0.027 121.195 121.223 -0.002 0.000 2.109 734 L HA -0.094 4.244 4.340 -0.003 0.000 0.207 734 L C 1.909 178.778 176.870 -0.002 0.000 1.086 734 L CA 0.776 55.615 54.840 -0.002 0.000 0.760 734 L CB 0.133 42.191 42.059 -0.002 0.000 0.910 734 L HN -0.125 nan 8.230 nan 0.000 0.437 735 V N -0.053 119.860 119.914 -0.001 0.000 2.453 735 V HA -0.246 3.873 4.120 -0.003 0.000 0.247 735 V C 2.483 178.576 176.094 -0.001 0.000 1.048 735 V CA 1.966 64.265 62.300 -0.001 0.000 1.049 735 V CB -0.536 31.287 31.823 -0.000 0.000 0.672 735 V HN 0.450 nan 8.190 nan 0.000 0.457 736 K N 0.165 120.564 120.400 -0.001 0.000 2.155 736 K HA -0.197 4.121 4.320 -0.003 0.000 0.203 736 K C 2.160 178.758 176.600 -0.003 0.000 1.052 736 K CA 1.502 57.788 56.287 -0.002 0.000 0.948 736 K CB 0.031 32.530 32.500 -0.002 0.000 0.728 736 K HN 0.591 nan 8.250 nan 0.000 0.448 737 E N 0.040 120.238 120.200 -0.003 0.000 2.015 737 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 737 E C 1.835 178.433 176.600 -0.003 0.000 0.991 737 E CA 1.329 57.727 56.400 -0.004 0.000 0.802 737 E CB 0.082 29.780 29.700 -0.003 0.000 0.759 737 E HN 0.090 nan 8.360 nan 0.000 0.447 738 V N 0.675 120.587 119.914 -0.002 0.000 2.332 738 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 738 V C 2.451 178.544 176.094 -0.001 0.000 1.055 738 V CA 1.482 63.781 62.300 -0.002 0.000 1.038 738 V CB -0.271 31.551 31.823 -0.001 0.000 0.651 738 V HN 0.233 nan 8.190 nan 0.000 0.450 739 V N 0.445 120.359 119.914 -0.001 0.000 2.287 739 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 739 V C 2.305 178.399 176.094 -0.001 0.000 1.053 739 V CA 2.313 64.613 62.300 -0.000 0.000 1.027 739 V CB -0.821 31.002 31.823 0.000 0.000 0.646 739 V HN 0.553 nan 8.190 nan 0.000 0.447 740 N N 0.400 119.099 118.700 -0.003 0.000 2.244 740 N HA -0.104 4.634 4.740 -0.003 0.000 0.183 740 N C 2.017 177.523 175.510 -0.007 0.000 1.016 740 N CA 1.631 54.678 53.050 -0.005 0.000 0.866 740 N CB -0.250 38.233 38.487 -0.007 0.000 0.980 740 N HN 0.652 nan 8.380 nan 0.000 0.430 741 S N -1.654 114.042 115.700 -0.006 0.000 2.501 741 S HA 0.171 4.639 4.470 -0.003 0.000 0.220 741 S C 1.969 176.566 174.600 -0.004 0.000 0.997 741 S CA 0.258 58.454 58.200 -0.007 0.000 0.919 741 S CB 0.049 63.245 63.200 -0.006 0.000 0.778 741 S HN 0.011 nan 8.310 nan 0.000 0.523 742 S N 1.511 117.210 115.700 -0.002 0.000 2.357 742 S HA 0.045 4.513 4.470 -0.003 0.000 0.221 742 S C 1.908 176.510 174.600 0.004 0.000 1.031 742 S CA 1.110 59.311 58.200 0.001 0.000 0.982 742 S CB -0.416 62.786 63.200 0.003 0.000 0.853 742 S HN 0.425 nan 8.310 nan 0.000 0.458 743 V N 2.301 122.216 119.914 0.003 0.000 2.407 743 V HA -0.152 3.966 4.120 -0.003 0.000 0.248 743 V C 2.019 178.114 176.094 0.001 0.000 1.055 743 V CA 1.425 63.728 62.300 0.005 0.000 1.049 743 V CB -0.704 31.121 31.823 0.003 0.000 0.662 743 V HN 0.439 nan 8.190 nan 0.000 0.455 744 I N -0.179 120.386 120.570 -0.009 0.000 2.142 744 I HA -0.230 3.938 4.170 -0.003 0.000 0.240 744 I C 2.617 178.727 176.117 -0.012 0.000 1.078 744 I CA 1.723 63.011 61.300 -0.020 0.000 1.343 744 I CB -0.487 37.499 38.000 -0.024 0.000 1.046 744 I HN 0.220 nan 8.210 nan 0.000 0.405 745 S N 0.614 116.312 115.700 -0.003 0.000 2.399 745 S HA -0.083 4.386 4.470 -0.003 0.000 0.231 745 S C 1.962 176.572 174.600 0.017 0.000 1.022 745 S CA 1.123 59.325 58.200 0.003 0.000 0.983 745 S CB -0.241 62.961 63.200 0.002 0.000 0.803 745 S HN 0.285 nan 8.310 nan 0.000 0.480 746 I N 0.860 121.442 120.570 0.021 0.000 2.133 746 I HA -0.138 4.030 4.170 -0.003 0.000 0.238 746 I C 2.086 178.240 176.117 0.062 0.000 1.074 746 I CA 1.002 62.323 61.300 0.035 0.000 1.342 746 I CB -0.540 37.478 38.000 0.031 0.000 1.053 746 I HN 0.120 nan 8.210 nan 0.000 0.404 747 V N 1.123 121.074 119.914 0.061 0.000 2.688 747 V HA -0.263 3.855 4.120 -0.003 0.000 0.256 747 V C 2.434 178.604 176.094 0.127 0.000 1.084 747 V CA 1.533 63.898 62.300 0.108 0.000 1.103 747 V CB -0.906 30.938 31.823 0.033 0.000 0.688 747 V HN 0.372 nan 8.190 nan 0.000 0.480 748 K N 0.181 120.613 120.400 0.053 0.000 2.031 748 K HA -0.116 4.202 4.320 -0.003 0.000 0.205 748 K C 2.249 178.917 176.600 0.113 0.000 1.049 748 K CA 1.158 57.478 56.287 0.055 0.000 0.939 748 K CB -0.385 32.123 32.500 0.013 0.000 0.717 748 K HN 0.378 nan 8.250 nan 0.000 0.438 749 R N 1.453 122.004 120.500 0.085 0.000 2.094 749 R HA -0.161 4.177 4.340 -0.003 0.000 0.239 749 R C 1.841 178.207 176.300 0.110 0.000 1.137 749 R CA 1.621 57.767 56.100 0.076 0.000 0.943 749 R CB 0.045 30.375 30.300 0.049 0.000 0.850 749 R HN 0.129 nan 8.270 nan 0.000 0.433 750 E N -0.346 119.938 120.200 0.141 0.000 2.204 750 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 750 E C 1.793 178.457 176.600 0.107 0.000 0.990 750 E CA 1.037 57.508 56.400 0.118 0.000 0.821 750 E CB -0.194 29.583 29.700 0.129 0.000 0.750 750 E HN 0.374 nan 8.360 nan 0.000 0.477 751 F N 0.910 120.874 119.950 0.023 0.000 2.512 751 F HA -0.044 4.480 4.527 -0.004 0.000 0.296 751 F C 2.539 178.360 175.800 0.036 0.000 1.110 751 F CA 0.987 59.003 58.000 0.026 0.000 1.446 751 F CB 0.056 39.067 39.000 0.019 0.000 1.092 751 F HN -0.033 nan 8.300 nan 0.000 0.554 752 S N -1.386 114.430 115.700 0.193 0.000 2.503 752 S HA 0.005 4.473 4.470 -0.003 0.000 0.217 752 S C 1.712 176.387 174.600 0.125 0.000 0.999 752 S CA 0.248 58.529 58.200 0.135 0.000 0.914 752 S CB -0.082 63.176 63.200 0.097 0.000 0.782 752 S HN 0.173 nan 8.310 nan 0.000 0.520 753 E N 2.231 122.496 120.200 0.108 0.000 2.030 753 E HA 0.191 4.539 4.350 -0.003 0.000 0.189 753 E C 2.493 179.152 176.600 0.098 0.000 0.974 753 E CA 1.177 57.652 56.400 0.124 0.000 0.807 753 E CB -0.945 28.804 29.700 0.081 0.000 0.771 753 E HN 0.578 nan 8.360 nan 0.000 0.451 754 A N 2.065 124.892 122.820 0.013 0.000 1.948 754 A HA -0.247 4.071 4.320 -0.003 0.000 0.220 754 A C 1.975 179.550 177.584 -0.015 0.000 1.177 754 A CA 1.875 53.884 52.037 -0.045 0.000 0.636 754 A CB -0.543 18.362 19.000 -0.158 0.000 0.815 754 A HN 0.132 nan 8.150 nan 0.000 0.449 755 N N -1.707 117.012 118.700 0.032 0.000 2.171 755 N HA -0.116 4.623 4.740 -0.003 0.000 0.184 755 N C 1.491 177.062 175.510 0.102 0.000 1.021 755 N CA 1.491 54.577 53.050 0.060 0.000 0.854 755 N CB -0.536 38.005 38.487 0.089 0.000 0.994 755 N HN 0.659 nan 8.380 nan 0.000 0.426 756 Y N 1.635 121.953 120.300 0.030 0.000 2.574 756 Y HA 0.003 4.552 4.550 -0.002 0.000 0.294 756 Y C 1.978 177.922 175.900 0.074 0.000 1.142 756 Y CA 1.052 59.179 58.100 0.045 0.000 1.314 756 Y CB -0.013 38.456 38.460 0.015 0.000 0.991 756 Y HN -0.060 nan 8.280 nan 0.000 0.555 757 R N 0.232 120.629 120.500 -0.171 0.000 2.048 757 R HA -0.019 4.320 4.340 -0.003 0.000 0.224 757 R C 2.258 178.509 176.300 -0.082 0.000 1.163 757 R CA 1.503 57.485 56.100 -0.197 0.000 0.956 757 R CB -0.154 30.092 30.300 -0.090 0.000 0.849 757 R HN 0.182 nan 8.270 nan 0.000 0.435 758 K N 0.612 120.985 120.400 -0.045 0.000 2.074 758 K HA -0.167 4.151 4.320 -0.003 0.000 0.209 758 K C 1.653 178.239 176.600 -0.025 0.000 1.048 758 K CA 1.587 57.856 56.287 -0.030 0.000 0.926 758 K CB -0.090 32.397 32.500 -0.023 0.000 0.713 758 K HN 0.188 nan 8.250 nan 0.000 0.444 759 D N 0.044 120.441 120.400 -0.005 0.000 2.144 759 D HA -0.124 4.514 4.640 -0.003 0.000 0.200 759 D C 1.700 178.003 176.300 0.005 0.000 0.978 759 D CA 0.856 54.866 54.000 0.018 0.000 0.833 759 D CB -0.044 40.802 40.800 0.077 0.000 0.961 759 D HN 0.077 nan 8.370 nan 0.000 0.470 760 F N 1.567 121.396 119.950 -0.201 0.000 2.113 760 F HA -0.063 4.463 4.527 -0.002 0.000 0.297 760 F C 2.221 177.934 175.800 -0.144 0.000 1.103 760 F CA 0.909 58.776 58.000 -0.222 0.000 1.248 760 F CB -0.311 38.401 39.000 -0.479 0.000 0.999 760 F HN -0.165 nan 8.300 nan 0.000 0.475 761 I N 0.304 120.788 120.570 -0.144 0.000 2.208 761 I HA -0.315 3.853 4.170 -0.003 0.000 0.245 761 I C 1.916 177.908 176.117 -0.209 0.000 1.097 761 I CA 1.609 62.795 61.300 -0.190 0.000 1.363 761 I CB -0.577 37.387 38.000 -0.060 0.000 1.051 761 I HN 0.137 nan 8.210 nan 0.000 0.413 762 D N 0.300 120.613 120.400 -0.145 0.000 2.084 762 D HA -0.171 4.467 4.640 -0.003 0.000 0.196 762 D C 2.307 178.526 176.300 -0.136 0.000 0.985 762 D CA 2.172 56.103 54.000 -0.113 0.000 0.826 762 D CB -0.590 40.168 40.800 -0.070 0.000 0.978 762 D HN 0.350 nan 8.370 nan 0.000 0.456 763 T N -1.180 113.283 114.554 -0.153 0.000 2.759 763 T HA -0.168 4.180 4.350 -0.003 0.000 0.269 763 T C 1.989 176.576 174.700 -0.188 0.000 1.042 763 T CA 1.043 63.059 62.100 -0.139 0.000 1.140 763 T CB -0.263 68.537 68.868 -0.113 0.000 0.864 763 T HN 0.010 nan 8.240 nan 0.000 0.455 764 M N 0.705 120.112 119.600 -0.322 0.000 2.254 764 M HA -0.042 4.436 4.480 -0.003 0.000 0.265 764 M C 2.476 178.658 176.300 -0.198 0.000 1.066 764 M CA 1.342 56.449 55.300 -0.323 0.000 1.123 764 M CB -0.786 31.484 32.600 -0.550 0.000 1.388 764 M HN 0.396 nan 8.290 nan 0.000 0.425 765 T N 0.166 114.622 114.554 -0.164 0.000 2.746 765 T HA -0.134 4.214 4.350 -0.003 0.000 0.267 765 T C 1.760 176.441 174.700 -0.031 0.000 1.039 765 T CA 1.193 63.244 62.100 -0.082 0.000 1.142 765 T CB -0.196 68.628 68.868 -0.073 0.000 0.866 765 T HN 0.414 nan 8.240 nan 0.000 0.444 766 R N 0.746 121.216 120.500 -0.050 0.000 2.148 766 R HA -0.010 4.328 4.340 -0.003 0.000 0.227 766 R C 2.461 178.780 176.300 0.032 0.000 1.103 766 R CA 1.026 57.128 56.100 0.003 0.000 0.983 766 R CB -0.097 30.187 30.300 -0.026 0.000 0.874 766 R HN 0.545 nan 8.270 nan 0.000 0.451 767 E N 0.595 120.769 120.200 -0.044 0.000 2.072 767 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 767 E C 2.035 178.573 176.600 -0.104 0.000 0.982 767 E CA 0.811 57.169 56.400 -0.071 0.000 0.803 767 E CB 0.045 29.679 29.700 -0.110 0.000 0.755 767 E HN 0.283 nan 8.360 nan 0.000 0.453 768 L N 0.109 121.254 121.223 -0.130 0.000 2.056 768 L HA -0.172 4.166 4.340 -0.003 0.000 0.207 768 L C 2.562 179.254 176.870 -0.297 0.000 1.078 768 L CA 1.079 55.752 54.840 -0.279 0.000 0.749 768 L CB -0.497 41.413 42.059 -0.249 0.000 0.901 768 L HN 0.206 nan 8.230 nan 0.000 0.433 769 Y N 1.406 121.636 120.300 -0.117 0.000 2.097 769 Y HA -0.327 4.221 4.550 -0.003 0.000 0.282 769 Y C 2.263 178.184 175.900 0.036 0.000 1.152 769 Y CA 1.959 60.097 58.100 0.063 0.000 1.136 769 Y CB -0.270 38.233 38.460 0.073 0.000 0.975 769 Y HN 0.177 nan 8.280 nan 0.000 0.498 770 D N 0.144 120.587 120.400 0.071 0.000 2.221 770 D HA -0.176 4.463 4.640 -0.003 0.000 0.204 770 D C 2.132 178.382 176.300 -0.083 0.000 0.982 770 D CA 1.225 55.215 54.000 -0.018 0.000 0.857 770 D CB -0.408 40.418 40.800 0.043 0.000 0.934 770 D HN 0.541 nan 8.370 nan 0.000 0.475 771 A N 0.053 122.781 122.820 -0.152 0.000 1.854 771 A HA -0.118 4.200 4.320 -0.003 0.000 0.214 771 A C 1.943 179.481 177.584 -0.077 0.000 1.192 771 A CA 0.719 52.654 52.037 -0.171 0.000 0.611 771 A CB -0.853 17.962 19.000 -0.307 0.000 0.832 771 A HN 0.079 nan 8.150 nan 0.000 0.442 772 F N 0.396 120.297 119.950 -0.083 0.000 2.043 772 F HA -0.213 4.313 4.527 -0.002 0.000 0.297 772 F C 2.275 178.014 175.800 -0.101 0.000 1.121 772 F CA 1.356 59.302 58.000 -0.090 0.000 1.199 772 F CB -1.142 37.785 39.000 -0.122 0.000 0.968 772 F HN 0.088 nan 8.300 nan 0.000 0.478 773 L N -0.978 120.242 121.223 -0.005 0.000 1.978 773 L HA -0.338 4.000 4.340 -0.003 0.000 0.218 773 L C 2.511 179.401 176.870 0.034 0.000 1.075 773 L CA 2.160 56.965 54.840 -0.057 0.000 0.767 773 L CB -1.120 40.830 42.059 -0.182 0.000 0.890 773 L HN 0.227 nan 8.230 nan 0.000 0.434 774 H N -0.360 118.690 119.070 -0.033 0.000 2.362 774 H HA -0.263 4.292 4.556 -0.003 0.000 0.294 774 H C 2.288 177.649 175.328 0.055 0.000 1.113 774 H CA 2.345 58.393 56.048 0.000 0.000 1.253 774 H CB 0.109 29.852 29.762 -0.031 0.000 1.363 774 H HN 0.334 nan 8.280 nan 0.000 0.494 775 E N -0.423 119.866 120.200 0.149 0.000 2.051 775 E HA -0.180 4.168 4.350 -0.003 0.000 0.189 775 E C 2.420 179.105 176.600 0.141 0.000 0.979 775 E CA 0.698 57.181 56.400 0.139 0.000 0.803 775 E CB -0.030 29.757 29.700 0.145 0.000 0.761 775 E HN 0.287 nan 8.360 nan 0.000 0.451 776 R N 0.843 121.405 120.500 0.102 0.000 2.117 776 R HA -0.157 4.181 4.340 -0.003 0.000 0.243 776 R C 2.192 178.523 176.300 0.052 0.000 1.143 776 R CA 1.122 57.262 56.100 0.065 0.000 0.968 776 R CB -0.793 29.523 30.300 0.028 0.000 0.863 776 R HN 0.237 nan 8.270 nan 0.000 0.444 777 L N -0.557 120.687 121.223 0.035 0.000 2.044 777 L HA -0.032 4.306 4.340 -0.003 0.000 0.205 777 L C 2.042 178.942 176.870 0.050 0.000 1.075 777 L CA 1.741 56.589 54.840 0.014 0.000 0.747 777 L CB -0.909 41.128 42.059 -0.036 0.000 0.903 777 L HN 0.316 nan 8.230 nan 0.000 0.435 778 Y N -0.486 119.761 120.300 -0.090 0.000 2.151 778 Y HA -0.286 4.263 4.550 -0.003 0.000 0.284 778 Y C 2.213 178.156 175.900 0.072 0.000 1.166 778 Y CA 1.890 59.978 58.100 -0.020 0.000 1.163 778 Y CB -0.226 38.188 38.460 -0.077 0.000 0.974 778 Y HN 0.149 nan 8.280 nan 0.000 0.511 779 L N -0.548 120.742 121.223 0.111 0.000 2.056 779 L HA -0.217 4.121 4.340 -0.003 0.000 0.207 779 L C 2.454 179.293 176.870 -0.052 0.000 1.078 779 L CA 1.276 56.124 54.840 0.015 0.000 0.749 779 L CB -0.486 41.622 42.059 0.081 0.000 0.901 779 L HN 0.298 nan 8.230 nan 0.000 0.433 780 I N -1.076 119.488 120.570 -0.010 0.000 2.226 780 I HA -0.361 3.808 4.170 -0.003 0.000 0.245 780 I C 2.542 178.641 176.117 -0.030 0.000 1.100 780 I CA 1.416 62.706 61.300 -0.016 0.000 1.374 780 I CB -0.308 37.697 38.000 0.009 0.000 1.057 780 I HN 0.253 nan 8.210 nan 0.000 0.413 781 Y N 1.268 121.478 120.300 -0.149 0.000 2.333 781 Y HA -0.257 4.291 4.550 -0.003 0.000 0.290 781 Y C 2.436 178.204 175.900 -0.220 0.000 1.144 781 Y CA 1.450 59.443 58.100 -0.177 0.000 1.228 781 Y CB -0.099 38.238 38.460 -0.204 0.000 0.985 781 Y HN 0.061 nan 8.280 nan 0.000 0.542 782 M N -0.260 119.080 119.600 -0.432 0.000 2.064 782 M HA -0.194 4.284 4.480 -0.003 0.000 0.260 782 M C 1.691 177.805 176.300 -0.310 0.000 1.073 782 M CA 1.712 56.742 55.300 -0.451 0.000 1.124 782 M CB -1.038 31.372 32.600 -0.318 0.000 1.326 782 M HN 0.194 nan 8.290 nan 0.000 0.410 783 D N 0.651 120.934 120.400 -0.196 0.000 2.149 783 D HA -0.125 4.513 4.640 -0.003 0.000 0.194 783 D C 2.106 178.319 176.300 -0.144 0.000 1.001 783 D CA 1.437 55.358 54.000 -0.132 0.000 0.849 783 D CB -0.233 40.518 40.800 -0.082 0.000 0.939 783 D HN 0.246 nan 8.370 nan 0.000 0.449 784 S N -0.038 115.559 115.700 -0.173 0.000 2.371 784 S HA -0.054 4.415 4.470 -0.003 0.000 0.224 784 S C 1.894 176.387 174.600 -0.179 0.000 1.029 784 S CA 0.482 58.599 58.200 -0.139 0.000 0.978 784 S CB 0.171 63.318 63.200 -0.087 0.000 0.833 784 S HN 0.169 nan 8.310 nan 0.000 0.466 785 R N 1.627 121.935 120.500 -0.319 0.000 2.105 785 R HA 0.023 4.361 4.340 -0.003 0.000 0.239 785 R C 2.396 178.592 176.300 -0.173 0.000 1.135 785 R CA 1.379 57.309 56.100 -0.283 0.000 0.967 785 R CB -1.127 28.912 30.300 -0.437 0.000 0.861 785 R HN 0.452 nan 8.270 nan 0.000 0.442 786 A N 1.245 123.965 122.820 -0.167 0.000 1.855 786 A HA -0.146 4.172 4.320 -0.003 0.000 0.215 786 A C 2.067 179.607 177.584 -0.074 0.000 1.191 786 A CA 1.233 53.205 52.037 -0.108 0.000 0.613 786 A CB -0.375 18.564 19.000 -0.102 0.000 0.829 786 A HN 0.336 nan 8.150 nan 0.000 0.442 787 E N -0.556 119.600 120.200 -0.073 0.000 2.058 787 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 787 E C 1.906 178.482 176.600 -0.039 0.000 0.997 787 E CA 1.281 57.653 56.400 -0.048 0.000 0.801 787 E CB -0.298 29.375 29.700 -0.045 0.000 0.746 787 E HN 0.434 nan 8.360 nan 0.000 0.450 788 L N 1.180 122.373 121.223 -0.049 0.000 2.046 788 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 788 L C 2.323 179.175 176.870 -0.030 0.000 1.077 788 L CA 1.517 56.335 54.840 -0.036 0.000 0.747 788 L CB -0.412 41.622 42.059 -0.042 0.000 0.896 788 L HN -0.036 nan 8.230 nan 0.000 0.432 789 K N -0.058 120.318 120.400 -0.040 0.000 2.020 789 K HA -0.253 4.065 4.320 -0.003 0.000 0.212 789 K C 2.305 178.898 176.600 -0.013 0.000 1.050 789 K CA 1.632 57.901 56.287 -0.029 0.000 0.929 789 K CB -0.294 32.182 32.500 -0.039 0.000 0.714 789 K HN 0.005 nan 8.250 nan 0.000 0.443 790 R N 1.047 121.540 120.500 -0.012 0.000 2.083 790 R HA -0.085 4.253 4.340 -0.003 0.000 0.237 790 R C 1.678 177.990 176.300 0.020 0.000 1.137 790 R CA 2.224 58.327 56.100 0.005 0.000 0.951 790 R CB -1.137 29.163 30.300 0.000 0.000 0.851 790 R HN 0.373 nan 8.270 nan 0.000 0.434 791 N N -0.032 118.676 118.700 0.012 0.000 2.166 791 N HA -0.096 4.642 4.740 -0.003 0.000 0.186 791 N C 1.688 177.215 175.510 0.030 0.000 1.019 791 N CA 1.804 54.867 53.050 0.022 0.000 0.856 791 N CB -0.395 38.097 38.487 0.008 0.000 0.993 791 N HN 0.247 nan 8.380 nan 0.000 0.426 792 S N -0.006 115.702 115.700 0.014 0.000 2.368 792 S HA -0.087 4.381 4.470 -0.003 0.000 0.225 792 S C 2.032 176.650 174.600 0.029 0.000 1.030 792 S CA 1.427 59.634 58.200 0.011 0.000 0.999 792 S CB -0.655 62.543 63.200 -0.004 0.000 0.844 792 S HN 0.382 nan 8.310 nan 0.000 0.459 793 T N 3.090 117.662 114.554 0.030 0.000 2.708 793 T HA 0.012 4.360 4.350 -0.003 0.000 0.266 793 T C 1.777 176.518 174.700 0.069 0.000 1.037 793 T CA 1.032 63.152 62.100 0.035 0.000 1.146 793 T CB -0.505 68.377 68.868 0.025 0.000 0.865 793 T HN 0.204 nan 8.240 nan 0.000 0.435 794 L N 0.406 121.696 121.223 0.113 0.000 1.976 794 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 794 L C 2.743 179.776 176.870 0.272 0.000 1.071 794 L CA 1.598 56.576 54.840 0.230 0.000 0.746 794 L CB -0.437 41.753 42.059 0.217 0.000 0.890 794 L HN 0.195 nan 8.230 nan 0.000 0.432 795 K N -0.135 120.375 120.400 0.183 0.000 2.103 795 K HA -0.261 4.057 4.320 -0.003 0.000 0.207 795 K C 2.154 178.872 176.600 0.197 0.000 1.048 795 K CA 1.534 57.931 56.287 0.184 0.000 0.930 795 K CB -0.099 32.447 32.500 0.076 0.000 0.716 795 K HN 0.190 nan 8.250 nan 0.000 0.444 796 K N 1.532 122.007 120.400 0.126 0.000 2.031 796 K HA -0.182 4.136 4.320 -0.003 0.000 0.205 796 K C 2.110 178.790 176.600 0.134 0.000 1.049 796 K CA 1.409 57.768 56.287 0.120 0.000 0.939 796 K CB 0.037 32.570 32.500 0.056 0.000 0.717 796 K HN -0.050 nan 8.250 nan 0.000 0.438 797 K N -0.093 120.339 120.400 0.053 0.000 1.991 797 K HA -0.153 4.165 4.320 -0.003 0.000 0.212 797 K C 1.729 178.252 176.600 -0.129 0.000 1.049 797 K CA 1.922 58.136 56.287 -0.122 0.000 0.932 797 K CB -0.208 32.096 32.500 -0.327 0.000 0.717 797 K HN 0.119 nan 8.250 nan 0.000 0.441 798 F N -0.510 119.530 119.950 0.150 0.000 2.780 798 F HA 0.042 4.567 4.527 -0.003 0.000 0.299 798 F C 1.732 177.711 175.800 0.298 0.000 1.146 798 F CA 0.080 58.180 58.000 0.166 0.000 1.428 798 F CB 0.010 39.085 39.000 0.125 0.000 1.115 798 F HN 0.080 nan 8.300 nan 0.000 0.583 799 F N 0.783 120.905 119.950 0.288 0.000 2.335 799 F HA -0.009 4.516 4.527 -0.003 0.000 0.296 799 F C 2.237 178.149 175.800 0.186 0.000 1.091 799 F CA 1.113 59.267 58.000 0.256 0.000 1.399 799 F CB -0.203 38.876 39.000 0.132 0.000 1.067 799 F HN -0.081 nan 8.300 nan 0.000 0.520 800 E N 0.364 120.691 120.200 0.212 0.000 2.047 800 E HA -0.265 4.083 4.350 -0.003 0.000 0.191 800 E C 2.088 178.713 176.600 0.042 0.000 0.987 800 E CA 1.263 57.714 56.400 0.085 0.000 0.799 800 E CB -0.126 29.611 29.700 0.061 0.000 0.752 800 E HN 0.297 nan 8.360 nan 0.000 0.449 801 K N -0.323 120.110 120.400 0.055 0.000 2.362 801 K HA -0.158 4.160 4.320 -0.003 0.000 0.200 801 K C 1.791 178.462 176.600 0.117 0.000 1.046 801 K CA 0.855 57.170 56.287 0.046 0.000 0.952 801 K CB -0.114 32.388 32.500 0.002 0.000 0.753 801 K HN 0.245 nan 8.250 nan 0.000 0.466 802 W N 1.932 123.188 121.300 -0.074 0.000 2.441 802 W HA -0.059 4.600 4.660 -0.003 0.000 0.302 802 W C 1.584 177.997 176.519 -0.178 0.000 1.191 802 W CA 1.166 58.438 57.345 -0.121 0.000 1.327 802 W CB -0.536 28.813 29.460 -0.186 0.000 1.128 802 W HN 0.190 nan 8.180 nan 0.000 0.522 803 Q N 0.033 119.833 119.800 0.001 0.000 2.096 803 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 803 Q C 2.219 178.225 176.000 0.009 0.000 0.982 803 Q CA 2.087 57.839 55.803 -0.084 0.000 0.850 803 Q CB -0.658 27.987 28.738 -0.156 0.000 0.901 803 Q HN 0.196 nan 8.270 nan 0.000 0.422 804 A N 0.150 122.984 122.820 0.024 0.000 2.259 804 A HA -0.046 4.272 4.320 -0.003 0.000 0.212 804 A C 0.755 178.358 177.584 0.031 0.000 1.178 804 A CA 0.719 52.768 52.037 0.020 0.000 0.734 804 A CB 0.057 19.064 19.000 0.012 0.000 0.774 804 A HN 0.174 nan 8.150 nan 0.000 0.481 805 S N 0.000 115.738 115.700 0.063 0.000 2.498 805 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 805 S CA 0.000 58.235 58.200 0.058 0.000 1.107 805 S CB 0.000 63.223 63.200 0.038 0.000 0.593 805 S HN 0.000 nan 8.310 nan 0.000 0.517