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_N 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 0.000 174.599 174.600 -0.001 0.000 1.055 722 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 722 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 723 K N 1.400 121.799 120.400 -0.001 0.000 2.025 723 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 723 K C 2.003 178.603 176.600 -0.001 0.000 1.049 723 K CA 1.415 57.702 56.287 -0.001 0.000 0.933 723 K CB -0.083 32.417 32.500 -0.001 0.000 0.714 723 K HN 0.101 nan 8.250 nan 0.000 0.438 724 Q N 0.331 120.131 119.800 -0.001 0.000 2.396 724 Q HA 0.067 4.407 4.340 -0.000 0.000 0.209 724 Q C 1.662 177.661 176.000 -0.001 0.000 0.906 724 Q CA 0.302 56.105 55.803 -0.001 0.000 0.927 724 Q CB 0.487 29.225 28.738 -0.001 0.000 1.069 724 Q HN 0.003 nan 8.270 nan 0.000 0.523 725 V N 0.307 120.220 119.914 -0.001 0.000 2.295 725 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 725 V C 1.805 177.898 176.094 -0.001 0.000 1.049 725 V CA 1.375 63.674 62.300 -0.001 0.000 1.024 725 V CB -0.304 31.518 31.823 -0.001 0.000 0.648 725 V HN 0.399 nan 8.190 nan 0.000 0.447 726 I N -0.313 120.256 120.570 -0.001 0.000 2.353 726 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 726 I C 2.504 178.620 176.117 -0.001 0.000 1.119 726 I CA 1.569 62.868 61.300 -0.001 0.000 1.417 726 I CB -1.678 36.321 38.000 -0.001 0.000 1.078 726 I HN 0.325 nan 8.210 nan 0.000 0.421 727 T N 0.497 115.050 114.554 -0.001 0.000 2.746 727 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 727 T C 1.828 176.527 174.700 -0.001 0.000 1.039 727 T CA 1.280 63.379 62.100 -0.001 0.000 1.142 727 T CB -0.073 68.795 68.868 -0.001 0.000 0.866 727 T HN 0.362 nan 8.240 nan 0.000 0.444 728 E N 1.017 121.217 120.200 -0.001 0.000 2.012 728 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 728 E C 2.544 179.143 176.600 -0.002 0.000 1.007 728 E CA 1.236 57.635 56.400 -0.001 0.000 0.816 728 E CB -0.175 29.525 29.700 -0.001 0.000 0.762 728 E HN 0.547 nan 8.360 nan 0.000 0.451 729 Q N 0.201 120.000 119.800 -0.002 0.000 2.156 729 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 729 Q C 2.290 178.289 176.000 -0.002 0.000 0.995 729 Q CA 1.585 57.387 55.803 -0.002 0.000 0.877 729 Q CB -0.292 28.445 28.738 -0.002 0.000 0.920 729 Q HN 0.395 nan 8.270 nan 0.000 0.416 730 I N 0.219 120.788 120.570 -0.002 0.000 2.179 730 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 730 I C 2.452 178.568 176.117 -0.002 0.000 1.088 730 I CA 0.972 62.271 61.300 -0.002 0.000 1.357 730 I CB -0.450 37.549 38.000 -0.002 0.000 1.051 730 I HN 0.192 nan 8.210 nan 0.000 0.409 731 A N 0.954 123.773 122.820 -0.002 0.000 1.902 731 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 731 A C 2.054 179.637 177.584 -0.002 0.000 1.181 731 A CA 1.938 53.974 52.037 -0.002 0.000 0.623 731 A CB -0.710 18.289 19.000 -0.002 0.000 0.818 731 A HN 0.411 nan 8.150 nan 0.000 0.443 732 N N 0.707 119.405 118.700 -0.002 0.000 2.025 732 N HA -0.156 4.584 4.740 -0.000 0.000 0.194 732 N C 1.238 176.747 175.510 -0.003 0.000 1.044 732 N CA 1.775 54.823 53.050 -0.003 0.000 0.851 732 N CB -0.668 37.817 38.487 -0.002 0.000 1.036 732 N HN 0.436 nan 8.380 nan 0.000 0.422 733 D N 0.739 121.137 120.400 -0.003 0.000 2.149 733 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 733 D C 2.103 178.401 176.300 -0.004 0.000 0.990 733 D CA 0.380 54.377 54.000 -0.004 0.000 0.839 733 D CB -0.375 40.423 40.800 -0.004 0.000 0.948 733 D HN 0.209 nan 8.370 nan 0.000 0.460 734 L N 0.129 121.350 121.223 -0.003 0.000 2.027 734 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 734 L C 2.193 179.061 176.870 -0.003 0.000 1.074 734 L CA 0.986 55.824 54.840 -0.003 0.000 0.745 734 L CB -0.075 41.983 42.059 -0.003 0.000 0.898 734 L HN -0.107 nan 8.230 nan 0.000 0.433 735 V N 0.151 120.063 119.914 -0.003 0.000 2.343 735 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 735 V C 2.555 178.647 176.094 -0.004 0.000 1.051 735 V CA 2.244 64.542 62.300 -0.003 0.000 1.036 735 V CB -0.753 31.069 31.823 -0.003 0.000 0.654 735 V HN 0.510 nan 8.190 nan 0.000 0.451 736 K N -0.061 120.337 120.400 -0.004 0.000 2.097 736 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 736 K C 2.273 178.870 176.600 -0.006 0.000 1.049 736 K CA 1.741 58.025 56.287 -0.005 0.000 0.933 736 K CB -0.155 32.342 32.500 -0.005 0.000 0.717 736 K HN 0.463 nan 8.250 nan 0.000 0.442 737 E N 0.354 120.551 120.200 -0.006 0.000 2.072 737 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 737 E C 1.982 178.579 176.600 -0.007 0.000 0.982 737 E CA 1.096 57.492 56.400 -0.007 0.000 0.803 737 E CB 0.077 29.774 29.700 -0.006 0.000 0.755 737 E HN 0.172 nan 8.360 nan 0.000 0.453 738 V N 0.804 120.714 119.914 -0.005 0.000 2.295 738 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 738 V C 2.611 178.702 176.094 -0.005 0.000 1.049 738 V CA 1.481 63.778 62.300 -0.005 0.000 1.024 738 V CB -0.403 31.418 31.823 -0.003 0.000 0.648 738 V HN 0.127 nan 8.190 nan 0.000 0.447 739 V N 0.224 120.135 119.914 -0.005 0.000 2.358 739 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 739 V C 2.318 178.407 176.094 -0.008 0.000 1.047 739 V CA 2.144 64.440 62.300 -0.006 0.000 1.035 739 V CB -0.905 30.915 31.823 -0.005 0.000 0.658 739 V HN 0.529 nan 8.190 nan 0.000 0.452 740 N N 0.895 119.589 118.700 -0.010 0.000 2.025 740 N HA -0.163 4.577 4.740 -0.000 0.000 0.194 740 N C 2.160 177.661 175.510 -0.016 0.000 1.044 740 N CA 2.074 55.116 53.050 -0.014 0.000 0.851 740 N CB -0.541 37.938 38.487 -0.014 0.000 1.036 740 N HN 0.618 nan 8.380 nan 0.000 0.422 741 S N -0.754 114.938 115.700 -0.013 0.000 2.383 741 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 741 S C 2.158 176.750 174.600 -0.012 0.000 1.030 741 S CA 1.256 59.448 58.200 -0.014 0.000 1.002 741 S CB -0.568 62.626 63.200 -0.010 0.000 0.829 741 S HN 0.141 nan 8.310 nan 0.000 0.467 742 S N 1.397 117.092 115.700 -0.009 0.000 2.356 742 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 742 S C 2.022 176.617 174.600 -0.009 0.000 1.032 742 S CA 1.279 59.475 58.200 -0.007 0.000 1.005 742 S CB -0.612 62.586 63.200 -0.004 0.000 0.867 742 S HN 0.435 nan 8.310 nan 0.000 0.449 743 V N 2.182 122.089 119.914 -0.011 0.000 2.287 743 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 743 V C 2.062 178.141 176.094 -0.025 0.000 1.053 743 V CA 1.668 63.959 62.300 -0.014 0.000 1.027 743 V CB -0.732 31.082 31.823 -0.015 0.000 0.646 743 V HN 0.435 nan 8.190 nan 0.000 0.447 744 I N 1.072 121.623 120.570 -0.032 0.000 2.118 744 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 744 I C 2.775 178.868 176.117 -0.040 0.000 1.070 744 I CA 2.112 63.385 61.300 -0.046 0.000 1.327 744 I CB -0.607 37.367 38.000 -0.043 0.000 1.034 744 I HN 0.508 nan 8.210 nan 0.000 0.405 745 S N 1.069 116.755 115.700 -0.023 0.000 2.383 745 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 745 S C 2.009 176.605 174.600 -0.005 0.000 1.030 745 S CA 1.162 59.355 58.200 -0.013 0.000 1.002 745 S CB -0.784 62.413 63.200 -0.005 0.000 0.829 745 S HN 0.432 nan 8.310 nan 0.000 0.467 746 I N 1.222 121.790 120.570 -0.004 0.000 2.233 746 I HA -0.097 4.073 4.170 -0.000 0.000 0.243 746 I C 2.455 178.582 176.117 0.018 0.000 1.093 746 I CA 1.024 62.330 61.300 0.009 0.000 1.380 746 I CB -0.464 37.541 38.000 0.009 0.000 1.067 746 I HN 0.217 nan 8.210 nan 0.000 0.413 747 V N 1.034 120.947 119.914 -0.002 0.000 2.469 747 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 747 V C 2.380 178.468 176.094 -0.011 0.000 1.064 747 V CA 1.784 64.081 62.300 -0.005 0.000 1.066 747 V CB -0.811 30.956 31.823 -0.094 0.000 0.667 747 V HN 0.397 nan 8.190 nan 0.000 0.461 748 K N -0.106 120.272 120.400 -0.036 0.000 2.025 748 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 748 K C 2.419 179.041 176.600 0.036 0.000 1.049 748 K CA 1.527 57.802 56.287 -0.021 0.000 0.933 748 K CB -0.278 32.204 32.500 -0.030 0.000 0.714 748 K HN 0.337 nan 8.250 nan 0.000 0.438 749 R N 1.324 121.844 120.500 0.034 0.000 2.097 749 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 749 R C 1.893 178.221 176.300 0.047 0.000 1.135 749 R CA 1.790 57.914 56.100 0.040 0.000 0.934 749 R CB -0.065 30.257 30.300 0.037 0.000 0.846 749 R HN 0.090 nan 8.270 nan 0.000 0.431 750 E N 0.093 120.339 120.200 0.078 0.000 2.085 750 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 750 E C 1.909 178.566 176.600 0.095 0.000 0.994 750 E CA 1.212 57.664 56.400 0.086 0.000 0.801 750 E CB -0.439 29.332 29.700 0.118 0.000 0.743 750 E HN 0.324 nan 8.360 nan 0.000 0.453 751 F N 1.589 121.493 119.950 -0.076 0.000 2.102 751 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 751 F C 2.765 178.458 175.800 -0.178 0.000 1.105 751 F CA 1.562 59.503 58.000 -0.098 0.000 1.239 751 F CB -0.703 38.251 39.000 -0.077 0.000 0.991 751 F HN 0.023 nan 8.300 nan 0.000 0.474 752 S N -0.690 114.977 115.700 -0.055 0.000 2.368 752 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 752 S C 1.903 176.137 174.600 -0.609 0.000 1.029 752 S CA 1.095 59.054 58.200 -0.401 0.000 0.988 752 S CB -0.568 62.437 63.200 -0.325 0.000 0.838 752 S HN 0.297 nan 8.310 nan 0.000 0.462 753 E N 2.073 122.129 120.200 -0.239 0.000 2.118 753 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 753 E C 2.383 178.920 176.600 -0.105 0.000 0.992 753 E CA 1.278 57.626 56.400 -0.087 0.000 0.804 753 E CB -0.705 28.996 29.700 0.002 0.000 0.741 753 E HN 0.689 nan 8.360 nan 0.000 0.458 754 A N 1.521 124.254 122.820 -0.146 0.000 1.898 754 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 754 A C 1.992 179.492 177.584 -0.140 0.000 1.181 754 A CA 1.393 53.342 52.037 -0.147 0.000 0.620 754 A CB -0.351 18.508 19.000 -0.235 0.000 0.819 754 A HN 0.137 nan 8.150 nan 0.000 0.442 755 N N -1.014 117.557 118.700 -0.214 0.000 2.142 755 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 755 N C 1.537 177.032 175.510 -0.025 0.000 1.023 755 N CA 1.463 54.419 53.050 -0.158 0.000 0.852 755 N CB -0.548 37.812 38.487 -0.212 0.000 0.998 755 N HN 0.548 nan 8.380 nan 0.000 0.424 756 Y N 1.461 121.775 120.300 0.024 0.000 2.145 756 Y HA -0.055 4.495 4.550 -0.000 0.000 0.286 756 Y C 2.547 178.488 175.900 0.069 0.000 1.145 756 Y CA 0.822 58.945 58.100 0.039 0.000 1.148 756 Y CB -0.736 37.733 38.460 0.014 0.000 0.981 756 Y HN 0.070 nan 8.280 nan 0.000 0.507 757 R N 0.877 121.488 120.500 0.185 0.000 2.081 757 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 757 R C 2.337 178.737 176.300 0.167 0.000 1.131 757 R CA 1.450 57.640 56.100 0.149 0.000 0.960 757 R CB -0.163 30.176 30.300 0.064 0.000 0.856 757 R HN 0.143 nan 8.270 nan 0.000 0.436 758 K N 0.763 121.219 120.400 0.094 0.000 2.097 758 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 758 K C 1.240 177.896 176.600 0.092 0.000 1.049 758 K CA 1.832 58.159 56.287 0.066 0.000 0.933 758 K CB -0.187 32.320 32.500 0.011 0.000 0.717 758 K HN 0.197 nan 8.250 nan 0.000 0.442 759 D N -0.313 120.165 120.400 0.130 0.000 2.178 759 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 759 D C 1.639 178.025 176.300 0.142 0.000 0.974 759 D CA 0.653 54.728 54.000 0.126 0.000 0.841 759 D CB -0.245 40.651 40.800 0.160 0.000 0.953 759 D HN 0.191 nan 8.370 nan 0.000 0.478 760 F N 1.073 121.051 119.950 0.047 0.000 2.128 760 F HA 0.003 4.530 4.527 0.000 0.000 0.295 760 F C 2.107 177.921 175.800 0.023 0.000 1.100 760 F CA 0.892 58.912 58.000 0.032 0.000 1.260 760 F CB -0.125 38.897 39.000 0.037 0.000 1.009 760 F HN -0.169 nan 8.300 nan 0.000 0.476 761 I N 0.230 120.879 120.570 0.132 0.000 2.226 761 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 761 I C 1.902 177.984 176.117 -0.059 0.000 1.100 761 I CA 1.364 62.674 61.300 0.017 0.000 1.374 761 I CB -0.585 37.470 38.000 0.091 0.000 1.057 761 I HN 0.100 nan 8.210 nan 0.000 0.413 762 D N 0.103 120.488 120.400 -0.024 0.000 2.117 762 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 762 D C 2.196 178.454 176.300 -0.070 0.000 0.987 762 D CA 1.705 55.684 54.000 -0.035 0.000 0.829 762 D CB -0.361 40.433 40.800 -0.010 0.000 0.961 762 D HN 0.193 nan 8.370 nan 0.000 0.460 763 T N -0.380 114.111 114.554 -0.104 0.000 2.857 763 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 763 T C 1.784 176.377 174.700 -0.178 0.000 1.048 763 T CA 0.943 62.970 62.100 -0.122 0.000 1.139 763 T CB -0.105 68.695 68.868 -0.113 0.000 0.874 763 T HN -0.082 nan 8.240 nan 0.000 0.455 764 M N 0.846 120.263 119.600 -0.305 0.000 2.175 764 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 764 M C 2.237 178.450 176.300 -0.145 0.000 1.063 764 M CA 1.582 56.690 55.300 -0.320 0.000 1.119 764 M CB -0.774 31.505 32.600 -0.535 0.000 1.377 764 M HN 0.149 nan 8.290 nan 0.000 0.415 765 T N -0.198 114.298 114.554 -0.096 0.000 2.652 765 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 765 T C 1.851 176.566 174.700 0.026 0.000 1.039 765 T CA 1.833 63.924 62.100 -0.015 0.000 1.153 765 T CB -0.297 68.563 68.868 -0.014 0.000 0.863 765 T HN 0.268 nan 8.240 nan 0.000 0.428 766 R N 1.287 121.783 120.500 -0.006 0.000 2.120 766 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 766 R C 2.169 178.505 176.300 0.061 0.000 1.123 766 R CA 1.497 57.616 56.100 0.032 0.000 0.975 766 R CB -0.397 29.898 30.300 -0.008 0.000 0.866 766 R HN 0.512 nan 8.270 nan 0.000 0.446 767 E N -0.419 119.775 120.200 -0.011 0.000 2.150 767 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 767 E C 1.815 178.390 176.600 -0.041 0.000 0.985 767 E CA 1.136 57.513 56.400 -0.038 0.000 0.814 767 E CB -0.025 29.621 29.700 -0.090 0.000 0.752 767 E HN 0.318 nan 8.360 nan 0.000 0.466 768 L N -0.209 121.002 121.223 -0.020 0.000 2.044 768 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 768 L C 2.513 179.403 176.870 0.035 0.000 1.075 768 L CA 1.064 55.859 54.840 -0.075 0.000 0.747 768 L CB -0.532 41.524 42.059 -0.004 0.000 0.903 768 L HN 0.201 nan 8.230 nan 0.000 0.435 769 Y N 1.379 121.747 120.300 0.114 0.000 2.193 769 Y HA -0.322 4.228 4.550 -0.000 0.000 0.285 769 Y C 2.172 178.166 175.900 0.158 0.000 1.166 769 Y CA 1.918 60.154 58.100 0.227 0.000 1.181 769 Y CB -0.183 38.354 38.460 0.129 0.000 0.976 769 Y HN 0.246 nan 8.280 nan 0.000 0.520 770 D N -0.013 120.477 120.400 0.150 0.000 2.224 770 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 770 D C 2.212 178.495 176.300 -0.029 0.000 0.965 770 D CA 1.106 55.130 54.000 0.041 0.000 0.852 770 D CB -0.376 40.468 40.800 0.074 0.000 0.947 770 D HN 0.518 nan 8.370 nan 0.000 0.494 771 A N 0.180 122.944 122.820 -0.092 0.000 1.898 771 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 771 A C 2.070 179.589 177.584 -0.108 0.000 1.181 771 A CA 0.772 52.721 52.037 -0.148 0.000 0.620 771 A CB -0.943 17.883 19.000 -0.291 0.000 0.819 771 A HN 0.144 nan 8.150 nan 0.000 0.442 772 F N -0.618 119.290 119.950 -0.071 0.000 2.046 772 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 772 F C 2.171 177.904 175.800 -0.113 0.000 1.123 772 F CA 1.156 59.099 58.000 -0.095 0.000 1.199 772 F CB -0.408 38.509 39.000 -0.139 0.000 0.972 772 F HN 0.133 nan 8.300 nan 0.000 0.474 773 L N -0.332 120.883 121.223 -0.013 0.000 2.043 773 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 773 L C 2.468 179.360 176.870 0.036 0.000 1.075 773 L CA 1.854 56.655 54.840 -0.065 0.000 0.752 773 L CB -1.250 40.696 42.059 -0.187 0.000 0.891 773 L HN 0.257 nan 8.230 nan 0.000 0.432 774 H N -0.933 118.115 119.070 -0.036 0.000 2.387 774 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 774 H C 2.055 177.402 175.328 0.032 0.000 1.099 774 H CA 1.594 57.634 56.048 -0.013 0.000 1.315 774 H CB 0.487 30.221 29.762 -0.047 0.000 1.380 774 H HN 0.362 nan 8.280 nan 0.000 0.513 775 E N 0.660 120.878 120.200 0.030 0.000 2.028 775 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 775 E C 2.454 179.099 176.600 0.074 0.000 0.988 775 E CA 0.493 56.914 56.400 0.035 0.000 0.799 775 E CB -0.168 29.578 29.700 0.077 0.000 0.755 775 E HN 0.238 nan 8.360 nan 0.000 0.447 776 R N 1.143 121.682 120.500 0.065 0.000 2.119 776 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 776 R C 2.377 178.699 176.300 0.037 0.000 1.146 776 R CA 1.230 57.358 56.100 0.047 0.000 0.962 776 R CB -1.072 29.242 30.300 0.023 0.000 0.863 776 R HN 0.184 nan 8.270 nan 0.000 0.442 777 L N -0.536 120.699 121.223 0.020 0.000 2.046 777 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 777 L C 2.098 178.990 176.870 0.037 0.000 1.077 777 L CA 1.871 56.719 54.840 0.013 0.000 0.747 777 L CB -0.811 41.240 42.059 -0.013 0.000 0.896 777 L HN 0.343 nan 8.230 nan 0.000 0.432 778 Y N -0.522 119.698 120.300 -0.133 0.000 2.145 778 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 778 Y C 2.252 178.180 175.900 0.047 0.000 1.145 778 Y CA 1.892 59.942 58.100 -0.084 0.000 1.148 778 Y CB -0.313 38.036 38.460 -0.185 0.000 0.981 778 Y HN 0.123 nan 8.280 nan 0.000 0.507 779 L N -0.315 120.945 121.223 0.061 0.000 2.079 779 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 779 L C 2.440 179.272 176.870 -0.063 0.000 1.081 779 L CA 1.517 56.345 54.840 -0.021 0.000 0.752 779 L CB -0.520 41.568 42.059 0.049 0.000 0.896 779 L HN 0.336 nan 8.230 nan 0.000 0.433 780 I N -1.635 118.924 120.570 -0.018 0.000 2.252 780 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 780 I C 2.523 178.622 176.117 -0.030 0.000 1.102 780 I CA 1.115 62.404 61.300 -0.019 0.000 1.385 780 I CB -0.272 37.732 38.000 0.008 0.000 1.064 780 I HN 0.208 nan 8.210 nan 0.000 0.414 781 Y N 1.628 121.840 120.300 -0.147 0.000 2.081 781 Y HA -0.354 4.196 4.550 -0.000 0.000 0.280 781 Y C 2.630 178.403 175.900 -0.212 0.000 1.163 781 Y CA 1.848 59.846 58.100 -0.169 0.000 1.135 781 Y CB -0.207 38.138 38.460 -0.190 0.000 0.970 781 Y HN 0.005 nan 8.280 nan 0.000 0.498 782 M N 0.099 119.484 119.600 -0.358 0.000 2.073 782 M HA -0.278 4.202 4.480 -0.000 0.000 0.258 782 M C 2.024 178.143 176.300 -0.301 0.000 1.070 782 M CA 2.321 57.379 55.300 -0.402 0.000 1.103 782 M CB -1.474 30.930 32.600 -0.328 0.000 1.321 782 M HN 0.369 nan 8.290 nan 0.000 0.405 783 D N 0.221 120.501 120.400 -0.201 0.000 2.106 783 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 783 D C 1.949 178.153 176.300 -0.160 0.000 0.997 783 D CA 2.081 55.996 54.000 -0.141 0.000 0.834 783 D CB 0.088 40.833 40.800 -0.091 0.000 0.956 783 D HN 0.223 nan 8.370 nan 0.000 0.448 784 S N -0.571 115.020 115.700 -0.181 0.000 2.359 784 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 784 S C 1.955 176.426 174.600 -0.216 0.000 1.035 784 S CA 0.759 58.858 58.200 -0.167 0.000 1.018 784 S CB -0.219 62.897 63.200 -0.141 0.000 0.876 784 S HN 0.214 nan 8.310 nan 0.000 0.448 785 R N 1.376 121.659 120.500 -0.362 0.000 2.103 785 R HA 0.005 4.345 4.340 -0.000 0.000 0.242 785 R C 2.348 178.529 176.300 -0.198 0.000 1.142 785 R CA 1.560 57.460 56.100 -0.333 0.000 0.960 785 R CB -1.247 28.758 30.300 -0.492 0.000 0.858 785 R HN 0.450 nan 8.270 nan 0.000 0.439 786 A N 0.436 123.148 122.820 -0.179 0.000 2.067 786 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 786 A C 1.957 179.491 177.584 -0.083 0.000 1.158 786 A CA 1.156 53.124 52.037 -0.115 0.000 0.661 786 A CB -0.168 18.771 19.000 -0.102 0.000 0.801 786 A HN 0.376 nan 8.150 nan 0.000 0.452 787 E N -0.279 119.868 120.200 -0.088 0.000 2.060 787 E HA 0.005 4.355 4.350 -0.000 0.000 0.189 787 E C 1.812 178.381 176.600 -0.051 0.000 0.974 787 E CA 0.614 56.979 56.400 -0.059 0.000 0.808 787 E CB -0.189 29.477 29.700 -0.056 0.000 0.768 787 E HN 0.586 nan 8.360 nan 0.000 0.453 788 L N 1.134 122.318 121.223 -0.065 0.000 2.191 788 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 788 L C 2.462 179.305 176.870 -0.046 0.000 1.103 788 L CA 0.899 55.707 54.840 -0.053 0.000 0.769 788 L CB -0.281 41.740 42.059 -0.064 0.000 0.908 788 L HN 0.028 nan 8.230 nan 0.000 0.438 789 K N 0.771 121.138 120.400 -0.056 0.000 2.031 789 K HA -0.195 4.124 4.320 -0.000 0.000 0.205 789 K C 2.181 178.764 176.600 -0.027 0.000 1.049 789 K CA 1.205 57.465 56.287 -0.045 0.000 0.939 789 K CB -0.131 32.336 32.500 -0.054 0.000 0.717 789 K HN -0.054 nan 8.250 nan 0.000 0.438 790 R N 1.127 121.613 120.500 -0.024 0.000 2.080 790 R HA -0.078 4.262 4.340 -0.000 0.000 0.236 790 R C 1.629 177.935 176.300 0.009 0.000 1.137 790 R CA 2.291 58.387 56.100 -0.006 0.000 0.943 790 R CB -1.099 29.197 30.300 -0.007 0.000 0.846 790 R HN 0.314 nan 8.270 nan 0.000 0.431 791 N N -0.071 118.632 118.700 0.005 0.000 2.120 791 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 791 N C 1.722 177.245 175.510 0.021 0.000 1.024 791 N CA 1.638 54.700 53.050 0.019 0.000 0.852 791 N CB -0.702 37.790 38.487 0.008 0.000 1.003 791 N HN 0.282 nan 8.380 nan 0.000 0.424 792 S N -0.284 115.416 115.700 -0.000 0.000 2.368 792 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 792 S C 1.807 176.408 174.600 0.002 0.000 1.030 792 S CA 1.592 59.787 58.200 -0.008 0.000 0.999 792 S CB -0.460 62.725 63.200 -0.024 0.000 0.844 792 S HN 0.371 nan 8.310 nan 0.000 0.459 793 T N 2.628 117.183 114.554 0.002 0.000 2.708 793 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 793 T C 1.754 176.461 174.700 0.012 0.000 1.037 793 T CA 1.375 63.472 62.100 -0.004 0.000 1.146 793 T CB -0.403 68.458 68.868 -0.011 0.000 0.865 793 T HN 0.289 nan 8.240 nan 0.000 0.435 794 L N 0.348 121.607 121.223 0.059 0.000 2.017 794 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 794 L C 2.724 179.727 176.870 0.221 0.000 1.073 794 L CA 1.490 56.422 54.840 0.154 0.000 0.745 794 L CB -0.386 41.794 42.059 0.202 0.000 0.894 794 L HN 0.206 nan 8.230 nan 0.000 0.432 795 K N -0.176 120.321 120.400 0.160 0.000 2.057 795 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 795 K C 2.214 178.917 176.600 0.172 0.000 1.049 795 K CA 1.295 57.688 56.287 0.177 0.000 0.931 795 K CB -0.100 32.449 32.500 0.083 0.000 0.714 795 K HN 0.142 nan 8.250 nan 0.000 0.440 796 K N 1.637 122.084 120.400 0.077 0.000 2.057 796 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 796 K C 2.109 178.756 176.600 0.079 0.000 1.049 796 K CA 1.396 57.721 56.287 0.062 0.000 0.931 796 K CB 0.023 32.526 32.500 0.005 0.000 0.714 796 K HN -0.007 nan 8.250 nan 0.000 0.440 797 K N -0.084 120.302 120.400 -0.024 0.000 1.991 797 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 797 K C 2.025 178.520 176.600 -0.174 0.000 1.049 797 K CA 1.834 58.000 56.287 -0.202 0.000 0.932 797 K CB -0.229 31.980 32.500 -0.486 0.000 0.717 797 K HN 0.110 nan 8.250 nan 0.000 0.441 798 F N -0.340 119.701 119.950 0.152 0.000 2.367 798 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 798 F C 2.113 178.079 175.800 0.276 0.000 1.094 798 F CA 0.335 58.441 58.000 0.177 0.000 1.409 798 F CB -0.236 38.857 39.000 0.156 0.000 1.064 798 F HN 0.078 nan 8.300 nan 0.000 0.528 799 F N 1.452 121.578 119.950 0.294 0.000 2.134 799 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 799 F C 2.191 178.080 175.800 0.149 0.000 1.097 799 F CA 1.697 59.821 58.000 0.207 0.000 1.264 799 F CB -0.294 38.749 39.000 0.072 0.000 1.001 799 F HN -0.074 nan 8.300 nan 0.000 0.479 800 E N 0.145 120.520 120.200 0.292 0.000 2.152 800 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 800 E C 2.118 178.765 176.600 0.078 0.000 0.983 800 E CA 1.069 57.564 56.400 0.158 0.000 0.818 800 E CB -0.145 29.636 29.700 0.136 0.000 0.758 800 E HN 0.430 nan 8.360 nan 0.000 0.467 801 K N 0.590 121.056 120.400 0.109 0.000 2.001 801 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 801 K C 2.050 178.742 176.600 0.154 0.000 1.048 801 K CA 1.143 57.496 56.287 0.111 0.000 0.932 801 K CB -0.232 32.347 32.500 0.131 0.000 0.715 801 K HN 0.133 nan 8.250 nan 0.000 0.437 802 W N 2.723 123.996 121.300 -0.045 0.000 2.302 802 W HA -0.290 4.370 4.660 -0.000 0.000 0.320 802 W C 2.106 178.514 176.519 -0.186 0.000 1.241 802 W CA 2.268 59.544 57.345 -0.114 0.000 1.264 802 W CB -0.964 28.398 29.460 -0.164 0.000 1.154 802 W HN 0.408 nan 8.180 nan 0.000 0.483 803 Q N -0.020 119.740 119.800 -0.067 0.000 2.084 803 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 803 Q C 2.073 178.060 176.000 -0.022 0.000 0.978 803 Q CA 2.266 57.961 55.803 -0.180 0.000 0.844 803 Q CB -0.542 27.996 28.738 -0.335 0.000 0.898 803 Q HN 0.150 nan 8.270 nan 0.000 0.426 804 A N 0.061 122.887 122.820 0.011 0.000 2.238 804 A HA 0.138 4.458 4.320 -0.000 0.000 0.208 804 A C 0.792 178.398 177.584 0.036 0.000 1.177 804 A CA 0.110 52.160 52.037 0.023 0.000 0.804 804 A CB 0.079 19.093 19.000 0.024 0.000 0.823 804 A HN 0.274 nan 8.150 nan 0.000 0.482 805 S N 0.000 115.736 115.700 0.061 0.000 2.498 805 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 805 S CA 0.000 58.230 58.200 0.050 0.000 1.107 805 S CB 0.000 63.231 63.200 0.052 0.000 0.593 805 S HN 0.000 nan 8.310 nan 0.000 0.517