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_B DATA FIRST_RESID 722 DATA SEQUENCE SKQVITEQIA NDLVKEVVNS SVISIVKREF SEANYRKDFI DTMTRELYDA DATA SEQUENCE FLHERLYLIY MDSRAELKRN STLKKKFFEK WQA 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 -0.000 0.000 1.055 722 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 722 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 723 K N 2.433 122.832 120.400 -0.000 0.000 2.715 723 K HA 0.274 4.609 4.320 0.025 0.000 0.248 723 K C -0.433 176.167 176.600 -0.000 0.000 1.276 723 K CA 0.020 56.306 56.287 -0.000 0.000 1.209 723 K CB -0.579 31.920 32.500 -0.000 0.000 1.509 723 K HN 0.458 nan 8.250 nan 0.000 0.261 724 Q N 1.357 121.157 119.800 -0.000 0.000 2.324 724 Q HA 0.076 4.430 4.340 0.025 0.000 0.373 724 Q C 0.306 176.306 176.000 -0.000 0.000 0.909 724 Q CA -0.220 55.582 55.803 -0.000 0.000 1.135 724 Q CB 1.373 30.111 28.738 -0.000 0.000 1.313 724 Q HN 0.230 nan 8.270 nan 0.000 0.417 725 V N 0.114 120.027 119.914 -0.001 0.000 3.590 725 V HA 0.024 4.159 4.120 0.025 0.000 0.265 725 V C 1.565 177.659 176.094 -0.001 0.000 1.239 725 V CA 0.585 62.885 62.300 -0.001 0.000 1.117 725 V CB 0.196 32.019 31.823 -0.001 0.000 0.818 725 V HN 0.600 nan 8.190 nan 0.000 0.451 726 I N -0.236 120.333 120.570 -0.001 0.000 2.315 726 I HA -0.212 3.972 4.170 0.025 0.000 0.248 726 I C 2.296 178.413 176.117 -0.001 0.000 1.117 726 I CA 1.834 63.134 61.300 -0.001 0.000 1.404 726 I CB -0.047 37.953 38.000 -0.001 0.000 1.071 726 I HN 0.304 nan 8.210 nan 0.000 0.419 727 T N 0.842 115.395 114.554 -0.001 0.000 2.684 727 T HA -0.279 4.086 4.350 0.025 0.000 0.267 727 T C 1.766 176.465 174.700 -0.001 0.000 1.036 727 T CA 2.011 64.111 62.100 -0.001 0.000 1.148 727 T CB -0.295 68.573 68.868 -0.000 0.000 0.863 727 T HN 0.581 nan 8.240 nan 0.000 0.436 728 E N 0.883 121.082 120.200 -0.001 0.000 2.077 728 E HA -0.263 4.101 4.350 0.025 0.000 0.193 728 E C 2.245 178.844 176.600 -0.001 0.000 0.989 728 E CA 1.411 57.811 56.400 -0.001 0.000 0.800 728 E CB -0.275 29.425 29.700 -0.001 0.000 0.746 728 E HN 0.594 nan 8.360 nan 0.000 0.452 729 Q N 0.390 120.189 119.800 -0.001 0.000 2.050 729 Q HA -0.147 4.207 4.340 0.025 0.000 0.202 729 Q C 2.381 178.380 176.000 -0.001 0.000 0.980 729 Q CA 1.853 57.655 55.803 -0.001 0.000 0.840 729 Q CB -0.073 28.665 28.738 -0.001 0.000 0.898 729 Q HN 0.441 nan 8.270 nan 0.000 0.424 730 I N 0.224 120.793 120.570 -0.001 0.000 2.353 730 I HA -0.211 3.974 4.170 0.025 0.000 0.248 730 I C 2.295 178.412 176.117 -0.001 0.000 1.119 730 I CA 0.769 62.068 61.300 -0.001 0.000 1.417 730 I CB -0.266 37.734 38.000 -0.001 0.000 1.078 730 I HN 0.280 nan 8.210 nan 0.000 0.421 731 A N 0.761 123.580 122.820 -0.001 0.000 1.933 731 A HA -0.198 4.136 4.320 0.025 0.000 0.218 731 A C 2.006 179.589 177.584 -0.001 0.000 1.175 731 A CA 1.739 53.776 52.037 -0.001 0.000 0.628 731 A CB -0.534 18.466 19.000 -0.001 0.000 0.814 731 A HN 0.381 nan 8.150 nan 0.000 0.444 732 N N 0.445 119.144 118.700 -0.001 0.000 2.171 732 N HA -0.099 4.655 4.740 0.025 0.000 0.184 732 N C 1.151 176.660 175.510 -0.001 0.000 1.021 732 N CA 1.436 54.486 53.050 -0.001 0.000 0.854 732 N CB -0.424 38.062 38.487 -0.001 0.000 0.994 732 N HN 0.396 nan 8.380 nan 0.000 0.426 733 D N 0.868 121.267 120.400 -0.002 0.000 2.117 733 D HA -0.114 4.541 4.640 0.025 0.000 0.197 733 D C 2.099 178.398 176.300 -0.002 0.000 0.987 733 D CA 0.363 54.362 54.000 -0.002 0.000 0.829 733 D CB -0.359 40.440 40.800 -0.002 0.000 0.961 733 D HN 0.174 nan 8.370 nan 0.000 0.460 734 L N 0.373 121.595 121.223 -0.002 0.000 1.989 734 L HA -0.201 4.154 4.340 0.025 0.000 0.211 734 L C 2.279 179.148 176.870 -0.001 0.000 1.071 734 L CA 1.176 56.015 54.840 -0.002 0.000 0.749 734 L CB -0.172 41.887 42.059 -0.001 0.000 0.890 734 L HN -0.102 nan 8.230 nan 0.000 0.431 735 V N -0.091 119.823 119.914 -0.001 0.000 2.407 735 V HA -0.332 3.803 4.120 0.025 0.000 0.248 735 V C 2.565 178.658 176.094 -0.001 0.000 1.055 735 V CA 2.164 64.463 62.300 -0.001 0.000 1.049 735 V CB -0.644 31.178 31.823 -0.001 0.000 0.662 735 V HN 0.466 nan 8.190 nan 0.000 0.455 736 K N 0.252 120.651 120.400 -0.002 0.000 2.001 736 K HA -0.287 4.048 4.320 0.025 0.000 0.214 736 K C 2.300 178.898 176.600 -0.003 0.000 1.050 736 K CA 2.312 58.597 56.287 -0.003 0.000 0.934 736 K CB -0.253 32.245 32.500 -0.003 0.000 0.718 736 K HN 0.619 nan 8.250 nan 0.000 0.443 737 E N -0.088 120.110 120.200 -0.003 0.000 2.051 737 E HA -0.177 4.187 4.350 0.025 0.000 0.192 737 E C 1.879 178.477 176.600 -0.003 0.000 0.991 737 E CA 1.410 57.808 56.400 -0.004 0.000 0.799 737 E CB 0.020 29.718 29.700 -0.004 0.000 0.748 737 E HN 0.143 nan 8.360 nan 0.000 0.449 738 V N 0.732 120.644 119.914 -0.002 0.000 2.287 738 V HA -0.266 3.868 4.120 0.025 0.000 0.248 738 V C 2.469 178.562 176.094 -0.001 0.000 1.053 738 V CA 1.574 63.873 62.300 -0.001 0.000 1.027 738 V CB -0.278 31.545 31.823 -0.001 0.000 0.646 738 V HN 0.237 nan 8.190 nan 0.000 0.447 739 V N 0.188 120.101 119.914 -0.001 0.000 2.220 739 V HA -0.294 3.841 4.120 0.025 0.000 0.246 739 V C 2.339 178.432 176.094 -0.003 0.000 1.049 739 V CA 2.462 64.762 62.300 -0.001 0.000 1.003 739 V CB -0.950 30.872 31.823 -0.001 0.000 0.634 739 V HN 0.541 nan 8.190 nan 0.000 0.444 740 N N 0.189 118.886 118.700 -0.005 0.000 2.036 740 N HA -0.232 4.523 4.740 0.025 0.000 0.199 740 N C 2.188 177.693 175.510 -0.008 0.000 1.036 740 N CA 2.074 55.119 53.050 -0.008 0.000 0.870 740 N CB -0.800 37.681 38.487 -0.009 0.000 1.055 740 N HN 0.471 nan 8.380 nan 0.000 0.436 741 S N -0.447 115.249 115.700 -0.007 0.000 2.378 741 S HA -0.180 4.305 4.470 0.025 0.000 0.229 741 S C 2.129 176.726 174.600 -0.004 0.000 1.052 741 S CA 2.102 60.299 58.200 -0.006 0.000 1.084 741 S CB -0.529 62.669 63.200 -0.004 0.000 0.950 741 S HN 0.365 nan 8.310 nan 0.000 0.440 742 S N -0.048 115.652 115.700 -0.002 0.000 2.345 742 S HA -0.040 4.444 4.470 0.025 0.000 0.220 742 S C 1.858 176.459 174.600 0.002 0.000 1.031 742 S CA 1.150 59.351 58.200 0.002 0.000 0.996 742 S CB -0.664 62.538 63.200 0.003 0.000 0.882 742 S HN 0.483 nan 8.310 nan 0.000 0.445 743 V N 2.086 122.000 119.914 0.000 0.000 2.407 743 V HA -0.129 4.006 4.120 0.025 0.000 0.248 743 V C 1.779 177.870 176.094 -0.005 0.000 1.055 743 V CA 1.501 63.801 62.300 0.001 0.000 1.049 743 V CB -0.461 31.362 31.823 -0.001 0.000 0.662 743 V HN 0.477 nan 8.190 nan 0.000 0.455 744 I N 0.846 121.408 120.570 -0.014 0.000 2.142 744 I HA -0.209 3.976 4.170 0.025 0.000 0.240 744 I C 2.700 178.804 176.117 -0.021 0.000 1.078 744 I CA 2.033 63.317 61.300 -0.027 0.000 1.343 744 I CB -0.523 37.460 38.000 -0.029 0.000 1.046 744 I HN 0.555 nan 8.210 nan 0.000 0.405 745 S N 0.593 116.288 115.700 -0.008 0.000 2.447 745 S HA -0.041 4.443 4.470 0.025 0.000 0.233 745 S C 1.908 176.517 174.600 0.014 0.000 1.006 745 S CA 0.635 58.836 58.200 0.002 0.000 0.957 745 S CB -0.567 62.636 63.200 0.006 0.000 0.773 745 S HN 0.398 nan 8.310 nan 0.000 0.507 746 I N 0.897 121.476 120.570 0.015 0.000 2.277 746 I HA -0.070 4.115 4.170 0.025 0.000 0.243 746 I C 2.421 178.565 176.117 0.046 0.000 1.094 746 I CA 0.772 62.089 61.300 0.028 0.000 1.393 746 I CB -0.328 37.687 38.000 0.024 0.000 1.078 746 I HN 0.213 nan 8.210 nan 0.000 0.417 747 V N 1.108 121.045 119.914 0.038 0.000 2.295 747 V HA -0.292 3.843 4.120 0.025 0.000 0.246 747 V C 2.419 178.559 176.094 0.078 0.000 1.049 747 V CA 1.788 64.129 62.300 0.068 0.000 1.024 747 V CB -0.685 31.136 31.823 -0.004 0.000 0.648 747 V HN 0.364 nan 8.190 nan 0.000 0.447 748 K N -0.427 119.975 120.400 0.002 0.000 2.113 748 K HA -0.258 4.077 4.320 0.025 0.000 0.208 748 K C 2.368 179.003 176.600 0.059 0.000 1.047 748 K CA 1.740 58.028 56.287 0.001 0.000 0.928 748 K CB -0.257 32.232 32.500 -0.019 0.000 0.716 748 K HN 0.339 nan 8.250 nan 0.000 0.446 749 R N 1.103 121.640 120.500 0.061 0.000 2.075 749 R HA -0.145 4.209 4.340 0.025 0.000 0.230 749 R C 2.054 178.399 176.300 0.075 0.000 1.140 749 R CA 1.552 57.692 56.100 0.066 0.000 0.928 749 R CB -0.007 30.327 30.300 0.058 0.000 0.834 749 R HN 0.070 nan 8.270 nan 0.000 0.429 750 E N -0.035 120.223 120.200 0.095 0.000 2.171 750 E HA -0.220 4.145 4.350 0.025 0.000 0.197 750 E C 1.843 178.469 176.600 0.043 0.000 0.997 750 E CA 1.235 57.676 56.400 0.068 0.000 0.810 750 E CB -0.293 29.455 29.700 0.079 0.000 0.738 750 E HN 0.316 nan 8.360 nan 0.000 0.467 751 F N 1.329 121.238 119.950 -0.068 0.000 2.128 751 F HA -0.154 4.388 4.527 0.025 0.000 0.295 751 F C 2.723 178.418 175.800 -0.176 0.000 1.100 751 F CA 1.493 59.436 58.000 -0.094 0.000 1.260 751 F CB -0.543 38.411 39.000 -0.078 0.000 1.009 751 F HN -0.008 nan 8.300 nan 0.000 0.476 752 S N -0.719 114.954 115.700 -0.046 0.000 2.399 752 S HA -0.213 4.272 4.470 0.025 0.000 0.231 752 S C 1.874 176.067 174.600 -0.679 0.000 1.022 752 S CA 1.309 59.255 58.200 -0.423 0.000 0.983 752 S CB -0.521 62.494 63.200 -0.308 0.000 0.803 752 S HN 0.319 nan 8.310 nan 0.000 0.480 753 E N 2.268 122.352 120.200 -0.192 0.000 2.047 753 E HA 0.062 4.427 4.350 0.025 0.000 0.191 753 E C 2.182 178.761 176.600 -0.034 0.000 0.987 753 E CA 1.351 57.759 56.400 0.013 0.000 0.799 753 E CB -0.835 28.895 29.700 0.050 0.000 0.752 753 E HN 0.562 nan 8.360 nan 0.000 0.449 754 A N 0.613 123.368 122.820 -0.109 0.000 1.858 754 A HA -0.267 4.068 4.320 0.025 0.000 0.216 754 A C 2.159 179.685 177.584 -0.096 0.000 1.190 754 A CA 2.021 53.988 52.037 -0.116 0.000 0.617 754 A CB -1.123 17.743 19.000 -0.222 0.000 0.827 754 A HN 0.428 nan 8.150 nan 0.000 0.443 755 N N -1.993 116.606 118.700 -0.168 0.000 2.272 755 N HA -0.207 4.548 4.740 0.025 0.000 0.185 755 N C 1.465 176.961 175.510 -0.024 0.000 1.014 755 N CA 1.720 54.691 53.050 -0.132 0.000 0.870 755 N CB -0.261 38.107 38.487 -0.200 0.000 0.975 755 N HN 0.530 nan 8.380 nan 0.000 0.433 756 Y N 0.452 120.770 120.300 0.029 0.000 2.243 756 Y HA 0.098 4.663 4.550 0.024 0.000 0.293 756 Y C 2.367 178.305 175.900 0.064 0.000 1.124 756 Y CA 0.617 58.742 58.100 0.041 0.000 1.159 756 Y CB -0.489 37.984 38.460 0.021 0.000 1.008 756 Y HN 0.018 nan 8.280 nan 0.000 0.527 757 R N 0.434 121.049 120.500 0.191 0.000 2.080 757 R HA -0.218 4.136 4.340 0.025 0.000 0.236 757 R C 2.324 178.734 176.300 0.184 0.000 1.137 757 R CA 1.938 58.130 56.100 0.153 0.000 0.943 757 R CB -0.314 30.032 30.300 0.077 0.000 0.846 757 R HN 0.248 nan 8.270 nan 0.000 0.431 758 K N 0.766 121.234 120.400 0.113 0.000 2.074 758 K HA -0.207 4.128 4.320 0.025 0.000 0.209 758 K C 1.286 177.951 176.600 0.108 0.000 1.048 758 K CA 2.231 58.570 56.287 0.087 0.000 0.926 758 K CB -0.048 32.474 32.500 0.037 0.000 0.713 758 K HN 0.052 nan 8.250 nan 0.000 0.444 759 D N 0.011 120.497 120.400 0.143 0.000 2.117 759 D HA -0.169 4.486 4.640 0.025 0.000 0.197 759 D C 1.583 177.972 176.300 0.148 0.000 0.987 759 D CA 1.013 55.097 54.000 0.139 0.000 0.829 759 D CB -0.325 40.584 40.800 0.183 0.000 0.961 759 D HN 0.240 nan 8.370 nan 0.000 0.460 760 F N 1.150 121.132 119.950 0.052 0.000 2.075 760 F HA -0.123 4.419 4.527 0.025 0.000 0.297 760 F C 2.178 177.995 175.800 0.028 0.000 1.113 760 F CA 1.195 59.216 58.000 0.034 0.000 1.218 760 F CB -0.331 38.689 39.000 0.034 0.000 0.984 760 F HN -0.120 nan 8.300 nan 0.000 0.472 761 I N 0.177 120.816 120.570 0.116 0.000 2.179 761 I HA -0.323 3.861 4.170 0.025 0.000 0.242 761 I C 2.033 178.113 176.117 -0.061 0.000 1.088 761 I CA 1.720 63.025 61.300 0.008 0.000 1.357 761 I CB -0.623 37.432 38.000 0.092 0.000 1.051 761 I HN 0.098 nan 8.210 nan 0.000 0.409 762 D N 0.373 120.760 120.400 -0.021 0.000 2.133 762 D HA -0.179 4.476 4.640 0.025 0.000 0.195 762 D C 2.174 178.434 176.300 -0.068 0.000 0.997 762 D CA 1.580 55.561 54.000 -0.032 0.000 0.840 762 D CB -0.308 40.486 40.800 -0.010 0.000 0.947 762 D HN 0.244 nan 8.370 nan 0.000 0.452 763 T N -0.113 114.377 114.554 -0.108 0.000 2.777 763 T HA -0.041 4.324 4.350 0.025 0.000 0.266 763 T C 1.954 176.549 174.700 -0.175 0.000 1.040 763 T CA 0.697 62.717 62.100 -0.133 0.000 1.141 763 T CB -0.045 68.734 68.868 -0.148 0.000 0.868 763 T HN 0.142 nan 8.240 nan 0.000 0.444 764 M N 0.671 120.104 119.600 -0.279 0.000 2.288 764 M HA -0.052 4.442 4.480 0.025 0.000 0.266 764 M C 2.466 178.715 176.300 -0.085 0.000 1.072 764 M CA 1.128 56.285 55.300 -0.238 0.000 1.132 764 M CB -0.613 31.764 32.600 -0.372 0.000 1.386 764 M HN 0.241 nan 8.290 nan 0.000 0.432 765 T N -0.108 114.414 114.554 -0.054 0.000 2.746 765 T HA -0.176 4.189 4.350 0.025 0.000 0.267 765 T C 1.796 176.531 174.700 0.059 0.000 1.039 765 T CA 1.385 63.500 62.100 0.024 0.000 1.142 765 T CB -0.287 68.585 68.868 0.007 0.000 0.866 765 T HN 0.219 nan 8.240 nan 0.000 0.444 766 R N 1.148 121.650 120.500 0.004 0.000 2.148 766 R HA 0.022 4.377 4.340 0.025 0.000 0.227 766 R C 2.150 178.492 176.300 0.069 0.000 1.103 766 R CA 1.317 57.426 56.100 0.016 0.000 0.983 766 R CB -0.182 30.100 30.300 -0.030 0.000 0.874 766 R HN 0.504 nan 8.270 nan 0.000 0.451 767 E N -0.395 119.817 120.200 0.019 0.000 2.060 767 E HA -0.067 4.298 4.350 0.025 0.000 0.189 767 E C 1.897 178.509 176.600 0.019 0.000 0.974 767 E CA 1.059 57.458 56.400 -0.001 0.000 0.808 767 E CB -0.070 29.593 29.700 -0.061 0.000 0.768 767 E HN 0.248 nan 8.360 nan 0.000 0.453 768 L N 0.370 121.615 121.223 0.036 0.000 2.012 768 L HA -0.227 4.128 4.340 0.025 0.000 0.210 768 L C 2.601 179.588 176.870 0.194 0.000 1.073 768 L CA 1.437 56.299 54.840 0.037 0.000 0.748 768 L CB -0.606 41.526 42.059 0.122 0.000 0.891 768 L HN 0.241 nan 8.230 nan 0.000 0.431 769 Y N 1.245 121.658 120.300 0.188 0.000 2.151 769 Y HA -0.334 4.231 4.550 0.025 0.000 0.284 769 Y C 2.358 178.358 175.900 0.167 0.000 1.166 769 Y CA 1.920 60.161 58.100 0.235 0.000 1.163 769 Y CB -0.163 38.367 38.460 0.117 0.000 0.974 769 Y HN 0.233 nan 8.280 nan 0.000 0.511 770 D N 0.066 120.623 120.400 0.262 0.000 2.144 770 D HA -0.181 4.474 4.640 0.025 0.000 0.199 770 D C 2.253 178.571 176.300 0.030 0.000 0.984 770 D CA 1.410 55.495 54.000 0.141 0.000 0.834 770 D CB -0.471 40.383 40.800 0.090 0.000 0.955 770 D HN 0.522 nan 8.370 nan 0.000 0.465 771 A N 0.114 122.912 122.820 -0.037 0.000 1.898 771 A HA -0.121 4.214 4.320 0.025 0.000 0.216 771 A C 2.134 179.659 177.584 -0.100 0.000 1.181 771 A CA 0.828 52.798 52.037 -0.112 0.000 0.620 771 A CB -1.034 17.814 19.000 -0.253 0.000 0.819 771 A HN 0.166 nan 8.150 nan 0.000 0.442 772 F N -0.714 119.197 119.950 -0.065 0.000 2.161 772 F HA -0.166 4.375 4.527 0.024 0.000 0.300 772 F C 2.033 177.760 175.800 -0.123 0.000 1.089 772 F CA 0.995 58.934 58.000 -0.102 0.000 1.282 772 F CB -0.192 38.711 39.000 -0.163 0.000 1.010 772 F HN 0.144 nan 8.300 nan 0.000 0.485 773 L N -0.987 120.229 121.223 -0.011 0.000 2.156 773 L HA -0.186 4.169 4.340 0.025 0.000 0.208 773 L C 2.411 179.316 176.870 0.058 0.000 1.095 773 L CA 1.533 56.352 54.840 -0.035 0.000 0.770 773 L CB -1.086 40.910 42.059 -0.104 0.000 0.914 773 L HN 0.211 nan 8.230 nan 0.000 0.439 774 H N -0.766 118.290 119.070 -0.024 0.000 2.321 774 H HA -0.196 4.375 4.556 0.025 0.000 0.300 774 H C 2.074 177.417 175.328 0.024 0.000 1.087 774 H CA 1.806 57.846 56.048 -0.012 0.000 1.319 774 H CB 0.549 30.281 29.762 -0.049 0.000 1.379 774 H HN 0.290 nan 8.280 nan 0.000 0.501 775 E N 0.786 121.015 120.200 0.049 0.000 2.051 775 E HA -0.173 4.192 4.350 0.025 0.000 0.192 775 E C 2.428 179.074 176.600 0.077 0.000 0.991 775 E CA 1.154 57.584 56.400 0.049 0.000 0.799 775 E CB -0.203 29.532 29.700 0.059 0.000 0.748 775 E HN 0.160 nan 8.360 nan 0.000 0.449 776 R N -0.071 120.468 120.500 0.065 0.000 2.105 776 R HA -0.080 4.275 4.340 0.025 0.000 0.239 776 R C 2.102 178.424 176.300 0.037 0.000 1.135 776 R CA 1.123 57.254 56.100 0.052 0.000 0.967 776 R CB -0.943 29.379 30.300 0.036 0.000 0.861 776 R HN 0.332 nan 8.270 nan 0.000 0.442 777 L N -0.599 120.637 121.223 0.021 0.000 2.056 777 L HA -0.100 4.254 4.340 0.025 0.000 0.207 777 L C 1.957 178.857 176.870 0.050 0.000 1.078 777 L CA 1.643 56.493 54.840 0.015 0.000 0.749 777 L CB -0.850 41.196 42.059 -0.021 0.000 0.901 777 L HN 0.258 nan 8.230 nan 0.000 0.433 778 Y N -0.484 119.747 120.300 -0.115 0.000 2.242 778 Y HA -0.182 4.383 4.550 0.025 0.000 0.291 778 Y C 2.146 178.078 175.900 0.053 0.000 1.137 778 Y CA 1.524 59.583 58.100 -0.069 0.000 1.181 778 Y CB -0.182 38.188 38.460 -0.150 0.000 0.989 778 Y HN 0.108 nan 8.280 nan 0.000 0.527 779 L N -0.484 120.736 121.223 -0.006 0.000 2.376 779 L HA -0.117 4.238 4.340 0.025 0.000 0.219 779 L C 1.990 178.817 176.870 -0.072 0.000 1.133 779 L CA 0.725 55.518 54.840 -0.078 0.000 0.816 779 L CB -0.296 41.765 42.059 0.003 0.000 0.933 779 L HN 0.262 nan 8.230 nan 0.000 0.449 780 I N -1.645 118.911 120.570 -0.024 0.000 3.030 780 I HA -0.209 3.975 4.170 0.025 0.000 0.270 780 I C 2.353 178.460 176.117 -0.017 0.000 1.211 780 I CA 0.592 61.881 61.300 -0.018 0.000 1.479 780 I CB -0.014 37.992 38.000 0.009 0.000 1.105 780 I HN 0.199 nan 8.210 nan 0.000 0.447 781 Y N 1.555 121.770 120.300 -0.141 0.000 2.220 781 Y HA -0.200 4.365 4.550 0.025 0.000 0.291 781 Y C 2.570 178.350 175.900 -0.200 0.000 1.129 781 Y CA 1.543 59.554 58.100 -0.149 0.000 1.161 781 Y CB 0.014 38.390 38.460 -0.140 0.000 0.997 781 Y HN -0.045 nan 8.280 nan 0.000 0.522 782 M N 0.128 119.542 119.600 -0.310 0.000 2.080 782 M HA -0.237 4.258 4.480 0.025 0.000 0.260 782 M C 1.790 177.926 176.300 -0.273 0.000 1.068 782 M CA 2.041 57.125 55.300 -0.360 0.000 1.109 782 M CB -1.210 31.194 32.600 -0.326 0.000 1.342 782 M HN 0.330 nan 8.290 nan 0.000 0.405 783 D N 0.032 120.317 120.400 -0.192 0.000 2.219 783 D HA -0.062 4.593 4.640 0.025 0.000 0.205 783 D C 1.879 178.093 176.300 -0.142 0.000 0.970 783 D CA 1.022 54.941 54.000 -0.134 0.000 0.851 783 D CB 0.271 41.019 40.800 -0.087 0.000 0.943 783 D HN 0.178 nan 8.370 nan 0.000 0.488 784 S N -0.647 114.945 115.700 -0.180 0.000 2.395 784 S HA 0.013 4.498 4.470 0.025 0.000 0.225 784 S C 1.905 176.387 174.600 -0.197 0.000 1.027 784 S CA 0.246 58.349 58.200 -0.161 0.000 0.965 784 S CB 0.067 63.181 63.200 -0.143 0.000 0.812 784 S HN 0.225 nan 8.310 nan 0.000 0.482 785 R N 1.369 121.684 120.500 -0.309 0.000 2.092 785 R HA 0.075 4.430 4.340 0.025 0.000 0.231 785 R C 2.447 178.643 176.300 -0.173 0.000 1.119 785 R CA 1.220 57.154 56.100 -0.276 0.000 0.970 785 R CB -0.803 29.259 30.300 -0.397 0.000 0.864 785 R HN 0.416 nan 8.270 nan 0.000 0.440 786 A N 1.304 124.028 122.820 -0.160 0.000 1.902 786 A HA -0.171 4.164 4.320 0.025 0.000 0.217 786 A C 1.997 179.533 177.584 -0.079 0.000 1.181 786 A CA 1.336 53.309 52.037 -0.106 0.000 0.623 786 A CB -0.313 18.630 19.000 -0.095 0.000 0.818 786 A HN 0.334 nan 8.150 nan 0.000 0.443 787 E N -0.148 120.005 120.200 -0.079 0.000 2.072 787 E HA -0.111 4.254 4.350 0.025 0.000 0.191 787 E C 1.974 178.545 176.600 -0.048 0.000 0.985 787 E CA 1.000 57.367 56.400 -0.054 0.000 0.801 787 E CB -0.287 29.383 29.700 -0.050 0.000 0.750 787 E HN 0.595 nan 8.360 nan 0.000 0.452 788 L N 0.849 122.034 121.223 -0.063 0.000 2.131 788 L HA -0.181 4.174 4.340 0.025 0.000 0.210 788 L C 2.531 179.373 176.870 -0.048 0.000 1.092 788 L CA 1.006 55.814 54.840 -0.054 0.000 0.759 788 L CB -0.322 41.698 42.059 -0.066 0.000 0.903 788 L HN 0.047 nan 8.230 nan 0.000 0.435 789 K N 0.854 121.220 120.400 -0.057 0.000 2.031 789 K HA -0.205 4.130 4.320 0.025 0.000 0.205 789 K C 2.179 178.759 176.600 -0.034 0.000 1.049 789 K CA 1.253 57.511 56.287 -0.048 0.000 0.939 789 K CB -0.103 32.363 32.500 -0.056 0.000 0.717 789 K HN -0.041 nan 8.250 nan 0.000 0.438 790 R N 0.742 121.225 120.500 -0.030 0.000 2.083 790 R HA -0.075 4.280 4.340 0.025 0.000 0.237 790 R C 1.643 177.942 176.300 -0.001 0.000 1.137 790 R CA 2.184 58.275 56.100 -0.015 0.000 0.951 790 R CB -0.653 29.640 30.300 -0.012 0.000 0.851 790 R HN 0.277 nan 8.270 nan 0.000 0.434 791 N N -0.031 118.669 118.700 -0.001 0.000 2.120 791 N HA -0.139 4.616 4.740 0.025 0.000 0.188 791 N C 1.710 177.229 175.510 0.016 0.000 1.024 791 N CA 1.867 54.927 53.050 0.016 0.000 0.852 791 N CB -0.437 38.056 38.487 0.010 0.000 1.003 791 N HN 0.442 nan 8.380 nan 0.000 0.424 792 S N -0.697 115.000 115.700 -0.006 0.000 2.402 792 S HA -0.062 4.422 4.470 0.025 0.000 0.229 792 S C 1.952 176.543 174.600 -0.016 0.000 1.021 792 S CA 1.273 59.463 58.200 -0.016 0.000 0.974 792 S CB -0.890 62.290 63.200 -0.033 0.000 0.800 792 S HN 0.208 nan 8.310 nan 0.000 0.484 793 T N 2.631 117.174 114.554 -0.019 0.000 2.788 793 T HA 0.138 4.502 4.350 0.025 0.000 0.268 793 T C 1.656 176.336 174.700 -0.033 0.000 1.044 793 T CA 1.133 63.214 62.100 -0.032 0.000 1.139 793 T CB -0.413 68.434 68.868 -0.036 0.000 0.867 793 T HN 0.280 nan 8.240 nan 0.000 0.454 794 L N 0.136 121.365 121.223 0.010 0.000 2.072 794 L HA -0.015 4.340 4.340 0.025 0.000 0.205 794 L C 2.562 179.517 176.870 0.141 0.000 1.079 794 L CA 1.264 56.143 54.840 0.065 0.000 0.752 794 L CB -0.253 41.891 42.059 0.141 0.000 0.906 794 L HN 0.192 nan 8.230 nan 0.000 0.436 795 K N -0.151 120.322 120.400 0.122 0.000 2.097 795 K HA -0.213 4.122 4.320 0.025 0.000 0.206 795 K C 2.128 178.827 176.600 0.165 0.000 1.049 795 K CA 1.161 57.547 56.287 0.164 0.000 0.933 795 K CB -0.078 32.474 32.500 0.087 0.000 0.717 795 K HN 0.128 nan 8.250 nan 0.000 0.442 796 K N 1.675 122.111 120.400 0.060 0.000 2.057 796 K HA -0.156 4.179 4.320 0.025 0.000 0.206 796 K C 2.186 178.828 176.600 0.070 0.000 1.050 796 K CA 1.275 57.585 56.287 0.039 0.000 0.935 796 K CB 0.062 32.547 32.500 -0.025 0.000 0.715 796 K HN -0.030 nan 8.250 nan 0.000 0.439 797 K N -0.223 120.152 120.400 -0.043 0.000 2.057 797 K HA -0.138 4.196 4.320 0.025 0.000 0.207 797 K C 1.819 178.326 176.600 -0.154 0.000 1.049 797 K CA 1.570 57.738 56.287 -0.198 0.000 0.931 797 K CB -0.086 32.131 32.500 -0.472 0.000 0.714 797 K HN 0.145 nan 8.250 nan 0.000 0.440 798 F N -0.850 119.193 119.950 0.154 0.000 2.619 798 F HA 0.038 4.574 4.527 0.015 0.000 0.293 798 F C 1.910 177.873 175.800 0.271 0.000 1.119 798 F CA -0.229 57.877 58.000 0.175 0.000 1.445 798 F CB 0.008 39.094 39.000 0.145 0.000 1.119 798 F HN 0.022 nan 8.300 nan 0.000 0.573 799 F N 1.496 121.616 119.950 0.284 0.000 2.163 799 F HA -0.124 4.424 4.527 0.034 0.000 0.297 799 F C 2.105 177.984 175.800 0.132 0.000 1.094 799 F CA 1.656 59.773 58.000 0.195 0.000 1.290 799 F CB -0.180 38.861 39.000 0.067 0.000 1.017 799 F HN -0.116 nan 8.300 nan 0.000 0.483 800 E N 0.327 120.791 120.200 0.441 0.000 2.107 800 E HA -0.230 4.135 4.350 0.025 0.000 0.191 800 E C 2.030 178.720 176.600 0.150 0.000 0.982 800 E CA 1.234 57.803 56.400 0.281 0.000 0.809 800 E CB -0.132 29.693 29.700 0.208 0.000 0.756 800 E HN 0.403 nan 8.360 nan 0.000 0.459 801 K N 0.658 121.165 120.400 0.179 0.000 2.025 801 K HA -0.202 4.132 4.320 0.025 0.000 0.207 801 K C 2.009 178.732 176.600 0.205 0.000 1.049 801 K CA 1.328 57.717 56.287 0.171 0.000 0.933 801 K CB -0.277 32.350 32.500 0.211 0.000 0.714 801 K HN 0.142 nan 8.250 nan 0.000 0.438 802 W N 2.506 123.801 121.300 -0.009 0.000 2.302 802 W HA -0.269 4.390 4.660 -0.002 0.000 0.320 802 W C 1.954 178.385 176.519 -0.148 0.000 1.241 802 W CA 2.143 59.433 57.345 -0.091 0.000 1.264 802 W CB -1.043 28.322 29.460 -0.157 0.000 1.154 802 W HN 0.404 nan 8.180 nan 0.000 0.483 803 Q N 0.554 120.324 119.800 -0.050 0.000 2.297 803 Q HA -0.048 4.307 4.340 0.025 0.000 0.208 803 Q C 1.288 177.283 176.000 -0.008 0.000 0.981 803 Q CA 1.012 56.703 55.803 -0.188 0.000 0.876 803 Q CB -0.368 28.202 28.738 -0.281 0.000 0.921 803 Q HN 0.156 nan 8.270 nan 0.000 0.446 804 A N 0.000 122.854 122.820 0.056 0.000 2.254 804 A HA 0.000 4.335 4.320 0.025 0.000 0.244 804 A CA 0.000 52.072 52.037 0.058 0.000 0.836 804 A CB 0.000 19.040 19.000 0.067 0.000 0.831 804 A HN 0.000 nan 8.150 nan 0.000 0.486