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 2q5y_1_C DATA FIRST_RESID 712 DATA SEQUENCE MHPAGIILTK VGYYTIPSMD DLAKITNEKG ECIVSDFTIG RKGYGSIYFE DATA SEQUENCE GDVNLTNLNL DDIVHIRRKE VVVYLXXXXK PPVGEGLNRK AEVTLDGVWP DATA SEQUENCE TDKTSRCLIK SPDRLADINY EGRLEAVSRK QGAQFKEYRP ETGSWVFKVS DATA SEQUENCE HF 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 712 M HA 0.000 nan 4.480 nan 0.000 0.227 712 M C 0.000 176.320 176.300 0.033 0.000 1.140 712 M CA 0.000 55.318 55.300 0.031 0.000 0.988 712 M CB 0.000 32.610 32.600 0.017 0.000 1.302 713 H N 6.226 125.291 119.070 -0.007 0.000 2.955 713 H HA 0.227 4.783 4.556 -0.000 0.000 0.290 713 H C -1.624 173.696 175.328 -0.013 0.000 1.047 713 H CA -0.390 55.653 56.048 -0.008 0.000 1.484 713 H CB 1.448 31.203 29.762 -0.011 0.000 1.501 713 H HN 0.574 nan 8.280 nan 0.000 0.521 714 P HA -0.109 nan 4.420 nan 0.000 0.226 714 P C 0.651 177.989 177.300 0.064 0.000 1.146 714 P CA 0.984 64.059 63.100 -0.042 0.000 0.773 714 P CB 0.255 31.887 31.700 -0.112 0.000 0.772 715 A N -0.879 122.103 122.820 0.269 0.000 2.348 715 A HA 0.518 4.837 4.320 -0.000 0.000 0.224 715 A C 1.664 179.310 177.584 0.104 0.000 1.227 715 A CA 0.566 52.723 52.037 0.201 0.000 0.885 715 A CB -0.720 18.424 19.000 0.240 0.000 0.933 715 A HN 0.227 nan 8.150 nan 0.000 0.506 716 G N -0.192 108.680 108.800 0.121 0.000 2.155 716 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.257 716 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.257 716 G C 0.142 175.008 174.900 -0.057 0.000 0.983 716 G CA 0.470 45.584 45.100 0.024 0.000 0.676 716 G HN 0.511 nan 8.290 nan 0.000 0.528 717 I N 0.910 121.384 120.570 -0.161 0.000 2.471 717 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 717 I C 0.806 176.794 176.117 -0.215 0.000 1.079 717 I CA -0.223 60.917 61.300 -0.267 0.000 1.398 717 I CB 0.779 38.496 38.000 -0.471 0.000 1.403 717 I HN 0.001 nan 8.210 nan 0.000 0.530 718 I N 7.567 128.045 120.570 -0.153 0.000 2.339 718 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 718 I C -0.780 175.261 176.117 -0.126 0.000 0.994 718 I CA -0.602 60.630 61.300 -0.113 0.000 1.191 718 I CB 1.654 39.602 38.000 -0.087 0.000 1.343 718 I HN 0.357 nan 8.210 nan 0.000 0.458 719 L N 6.431 127.593 121.223 -0.101 0.000 2.661 719 L HA 0.360 4.700 4.340 -0.000 0.000 0.263 719 L C 0.305 177.139 176.870 -0.061 0.000 0.956 719 L CA 0.185 54.963 54.840 -0.102 0.000 0.918 719 L CB 1.738 43.756 42.059 -0.067 0.000 1.280 719 L HN 0.720 nan 8.230 nan 0.000 0.416 720 T N -0.858 113.646 114.554 -0.084 0.000 2.992 720 T HA 0.274 4.624 4.350 -0.000 0.000 0.255 720 T C 0.531 175.209 174.700 -0.037 0.000 0.938 720 T CA -0.274 61.801 62.100 -0.040 0.000 0.895 720 T CB -0.022 68.824 68.868 -0.037 0.000 1.221 720 T HN 0.398 nan 8.240 nan 0.000 0.512 721 K N 2.437 122.768 120.400 -0.115 0.000 2.491 721 K HA 0.285 4.605 4.320 -0.000 0.000 0.279 721 K C -0.145 176.509 176.600 0.090 0.000 1.026 721 K CA -0.230 56.002 56.287 -0.092 0.000 1.070 721 K CB 0.633 32.910 32.500 -0.372 0.000 0.887 721 K HN 0.100 nan 8.250 nan 0.000 0.481 722 V N 2.761 122.742 119.914 0.112 0.000 2.694 722 V HA -0.023 4.097 4.120 -0.000 0.000 0.306 722 V C 1.587 177.819 176.094 0.230 0.000 1.054 722 V CA 1.744 64.132 62.300 0.147 0.000 1.161 722 V CB 0.435 32.322 31.823 0.107 0.000 0.916 722 V HN 1.172 nan 8.190 nan 0.000 0.490 723 G N 3.759 112.680 108.800 0.203 0.000 2.268 723 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.240 723 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.240 723 G C -0.078 174.937 174.900 0.191 0.000 1.010 723 G CA 0.053 45.263 45.100 0.184 0.000 0.618 723 G HN 0.610 nan 8.290 nan 0.000 0.516 724 Y N 0.852 121.197 120.300 0.076 0.000 2.299 724 Y HA 0.604 5.154 4.550 -0.000 0.000 0.326 724 Y C 0.612 176.561 175.900 0.081 0.000 1.164 724 Y CA 0.014 58.112 58.100 -0.004 0.000 1.234 724 Y CB 0.720 39.127 38.460 -0.088 0.000 1.219 724 Y HN 0.522 nan 8.280 nan 0.000 0.497 725 Y N -1.385 118.975 120.300 0.098 0.000 2.670 725 Y HA 0.790 5.340 4.550 -0.000 0.000 0.334 725 Y C -0.965 174.947 175.900 0.021 0.000 1.185 725 Y CA -1.487 56.646 58.100 0.056 0.000 1.053 725 Y CB 1.036 39.508 38.460 0.020 0.000 1.298 725 Y HN 0.526 nan 8.280 nan 0.000 0.459 726 T N -0.245 114.400 114.554 0.151 0.000 2.916 726 T HA 0.832 5.182 4.350 -0.000 0.000 0.292 726 T C -1.127 173.666 174.700 0.155 0.000 1.064 726 T CA -0.799 61.314 62.100 0.022 0.000 1.011 726 T CB 1.983 70.969 68.868 0.197 0.000 1.152 726 T HN 0.756 nan 8.240 nan 0.000 0.510 727 I N 1.800 122.386 120.570 0.026 0.000 2.497 727 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 727 I C -2.733 173.465 176.117 0.135 0.000 1.060 727 I CA -2.575 58.787 61.300 0.103 0.000 1.071 727 I CB 2.485 40.543 38.000 0.098 0.000 1.216 727 I HN 0.413 nan 8.210 nan 0.000 0.442 728 P HA 0.037 nan 4.420 nan 0.000 0.269 728 P C -0.104 177.304 177.300 0.180 0.000 1.217 728 P CA -0.150 63.049 63.100 0.164 0.000 0.783 728 P CB 0.471 32.264 31.700 0.155 0.000 0.898 729 S N 2.092 117.880 115.700 0.147 0.000 2.576 729 S HA 0.040 4.510 4.470 -0.000 0.000 0.272 729 S C 1.450 176.152 174.600 0.170 0.000 1.352 729 S CA -0.403 57.889 58.200 0.153 0.000 1.021 729 S CB 0.002 63.270 63.200 0.112 0.000 0.887 729 S HN 0.247 nan 8.310 nan 0.000 0.542 730 M N 1.112 120.817 119.600 0.174 0.000 2.195 730 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 730 M C 1.308 177.763 176.300 0.259 0.000 1.066 730 M CA 1.512 56.938 55.300 0.210 0.000 1.089 730 M CB -1.639 31.063 32.600 0.170 0.000 1.377 730 M HN 0.716 nan 8.290 nan 0.000 0.411 731 D N 0.558 121.051 120.400 0.154 0.000 2.084 731 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 731 D C 1.625 177.973 176.300 0.079 0.000 0.985 731 D CA 1.166 55.220 54.000 0.091 0.000 0.826 731 D CB -0.352 40.484 40.800 0.060 0.000 0.978 731 D HN 0.278 nan 8.370 nan 0.000 0.456 732 D N 0.421 120.877 120.400 0.092 0.000 2.123 732 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 732 D C 2.357 178.714 176.300 0.094 0.000 0.992 732 D CA 0.406 54.454 54.000 0.080 0.000 0.833 732 D CB -0.328 40.524 40.800 0.087 0.000 0.954 732 D HN 0.224 nan 8.370 nan 0.000 0.455 733 L N 0.541 121.855 121.223 0.151 0.000 2.079 733 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 733 L C 2.498 179.465 176.870 0.163 0.000 1.081 733 L CA 1.148 56.093 54.840 0.176 0.000 0.752 733 L CB -0.424 41.767 42.059 0.220 0.000 0.896 733 L HN -0.008 nan 8.230 nan 0.000 0.433 734 A N -0.246 122.625 122.820 0.085 0.000 1.969 734 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 734 A C 2.389 179.913 177.584 -0.100 0.000 1.169 734 A CA 1.661 53.556 52.037 -0.236 0.000 0.635 734 A CB -0.352 18.354 19.000 -0.490 0.000 0.810 734 A HN 0.321 nan 8.150 nan 0.000 0.445 735 K N 0.196 120.577 120.400 -0.030 0.000 2.155 735 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 735 K C 1.529 178.128 176.600 -0.002 0.000 1.052 735 K CA 1.413 57.691 56.287 -0.016 0.000 0.948 735 K CB -0.233 32.269 32.500 0.003 0.000 0.728 735 K HN 0.695 nan 8.250 nan 0.000 0.448 736 I N -1.476 119.103 120.570 0.016 0.000 3.875 736 I HA 0.147 4.317 4.170 -0.000 0.000 0.329 736 I C -0.340 175.785 176.117 0.013 0.000 1.295 736 I CA -0.285 61.025 61.300 0.018 0.000 1.129 736 I CB 0.303 38.321 38.000 0.030 0.000 1.008 736 I HN -0.214 nan 8.210 nan 0.000 0.413 737 T N 3.445 118.006 114.554 0.010 0.000 2.884 737 T HA 0.182 4.532 4.350 -0.000 0.000 0.298 737 T C 0.284 174.981 174.700 -0.004 0.000 0.998 737 T CA -0.247 61.858 62.100 0.009 0.000 1.124 737 T CB 0.707 69.585 68.868 0.018 0.000 0.931 737 T HN 0.565 nan 8.240 nan 0.000 0.531 738 N N 1.925 120.622 118.700 -0.004 0.000 2.379 738 N HA 0.123 4.863 4.740 -0.000 0.000 0.260 738 N C 0.787 176.292 175.510 -0.009 0.000 1.254 738 N CA -0.643 52.403 53.050 -0.007 0.000 0.958 738 N CB 0.370 38.853 38.487 -0.006 0.000 1.208 738 N HN 0.571 nan 8.380 nan 0.000 0.532 739 E N -0.647 119.548 120.200 -0.009 0.000 2.331 739 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 739 E C 0.497 177.092 176.600 -0.009 0.000 1.008 739 E CA 0.989 57.383 56.400 -0.010 0.000 0.843 739 E CB -0.160 29.535 29.700 -0.009 0.000 0.761 739 E HN 0.561 nan 8.360 nan 0.000 0.507 740 K N -0.394 120.001 120.400 -0.008 0.000 2.444 740 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 740 K C 0.873 177.469 176.600 -0.007 0.000 1.024 740 K CA 0.396 56.679 56.287 -0.008 0.000 1.077 740 K CB 0.672 33.167 32.500 -0.009 0.000 0.833 740 K HN 0.189 nan 8.250 nan 0.000 0.517 741 G N 2.199 110.996 108.800 -0.005 0.000 2.160 741 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 741 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 741 G C -0.477 174.424 174.900 0.002 0.000 1.008 741 G CA 0.096 45.197 45.100 0.002 0.000 0.724 741 G HN 0.400 nan 8.290 nan 0.000 0.514 742 E N -0.879 119.318 120.200 -0.005 0.000 2.231 742 E HA 0.542 4.892 4.350 -0.000 0.000 0.277 742 E C -0.229 176.364 176.600 -0.011 0.000 0.999 742 E CA -0.440 55.951 56.400 -0.014 0.000 0.827 742 E CB 1.941 31.630 29.700 -0.018 0.000 1.101 742 E HN 0.345 nan 8.360 nan 0.000 0.393 743 C N 5.260 124.544 119.300 -0.027 0.000 2.478 743 C HA 0.516 4.976 4.460 -0.000 0.000 0.334 743 C C -1.095 173.855 174.990 -0.067 0.000 1.106 743 C CA -0.398 58.601 59.018 -0.031 0.000 1.363 743 C CB -0.904 26.826 27.740 -0.016 0.000 1.941 743 C HN 0.653 nan 8.230 nan 0.000 0.436 744 I N 7.023 127.564 120.570 -0.049 0.000 2.436 744 I HA 0.607 4.777 4.170 -0.000 0.000 0.289 744 I C -0.044 176.052 176.117 -0.034 0.000 1.010 744 I CA -0.457 60.808 61.300 -0.059 0.000 1.098 744 I CB 1.805 39.781 38.000 -0.040 0.000 1.266 744 I HN 0.557 nan 8.210 nan 0.000 0.434 745 V N 2.276 122.166 119.914 -0.041 0.000 3.001 745 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 745 V C -0.107 176.007 176.094 0.033 0.000 1.099 745 V CA -0.697 61.612 62.300 0.014 0.000 0.989 745 V CB 1.894 33.750 31.823 0.055 0.000 1.040 745 V HN 0.753 nan 8.190 nan 0.000 0.434 746 S N 1.081 116.819 115.700 0.064 0.000 2.437 746 S HA 0.618 5.088 4.470 -0.000 0.000 0.305 746 S C -0.857 173.812 174.600 0.114 0.000 1.109 746 S CA -0.272 57.970 58.200 0.070 0.000 1.099 746 S CB 0.663 63.899 63.200 0.060 0.000 1.004 746 S HN 1.191 nan 8.310 nan 0.000 0.475 747 D N 0.919 121.377 120.400 0.097 0.000 3.830 747 D HA -0.174 4.466 4.640 -0.000 0.000 0.247 747 D C -0.993 175.445 176.300 0.230 0.000 1.073 747 D CA 0.826 54.888 54.000 0.105 0.000 1.116 747 D CB -1.364 39.589 40.800 0.254 0.000 0.909 747 D HN 0.571 nan 8.370 nan 0.000 0.418 748 F N 1.216 121.183 119.950 0.027 0.000 2.421 748 F HA 0.550 5.077 4.527 -0.000 0.000 0.337 748 F C 0.024 175.956 175.800 0.219 0.000 1.105 748 F CA -0.042 58.016 58.000 0.096 0.000 1.049 748 F CB 1.640 40.639 39.000 -0.002 0.000 1.139 748 F HN -0.045 nan 8.300 nan 0.000 0.479 749 T N 7.617 121.794 114.554 -0.628 0.000 2.861 749 T HA 0.523 4.873 4.350 -0.000 0.000 0.287 749 T C -1.225 172.915 174.700 -0.932 0.000 1.003 749 T CA -0.480 61.333 62.100 -0.479 0.000 0.977 749 T CB 1.340 70.161 68.868 -0.078 0.000 0.996 749 T HN 0.646 nan 8.240 nan 0.000 0.448 750 I N 2.260 122.446 120.570 -0.641 0.000 2.466 750 I HA 0.784 4.954 4.170 -0.000 0.000 0.289 750 I C -0.215 175.603 176.117 -0.498 0.000 1.026 750 I CA -0.186 60.793 61.300 -0.536 0.000 1.078 750 I CB 1.062 38.926 38.000 -0.225 0.000 1.249 750 I HN 0.779 nan 8.210 nan 0.000 0.429 751 G N 6.120 114.389 108.800 -0.886 0.000 2.725 751 G HA2 0.558 4.518 3.960 -0.000 0.000 0.288 751 G HA3 0.558 4.518 3.960 -0.000 0.000 0.288 751 G C -1.902 172.479 174.900 -0.864 0.000 1.399 751 G CA -0.893 43.717 45.100 -0.816 0.000 0.859 751 G HN 0.648 nan 8.290 nan 0.000 0.479 752 R N 0.686 120.902 120.500 -0.473 0.000 2.451 752 R HA 0.328 4.668 4.340 -0.000 0.000 0.307 752 R C -0.348 175.989 176.300 0.062 0.000 0.965 752 R CA -0.676 55.166 56.100 -0.429 0.000 0.865 752 R CB 0.944 30.720 30.300 -0.874 0.000 1.174 752 R HN 0.469 nan 8.270 nan 0.000 0.455 753 K N 1.999 122.530 120.400 0.219 0.000 2.504 753 K HA -0.020 4.300 4.320 -0.000 0.000 0.278 753 K C 0.898 177.601 176.600 0.171 0.000 1.025 753 K CA 1.476 57.874 56.287 0.185 0.000 1.093 753 K CB 0.364 32.932 32.500 0.113 0.000 0.873 753 K HN 0.973 nan 8.250 nan 0.000 0.483 754 G N 2.270 111.114 108.800 0.074 0.000 2.234 754 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 754 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 754 G C 0.501 175.304 174.900 -0.163 0.000 0.987 754 G CA 0.457 45.525 45.100 -0.052 0.000 0.625 754 G HN 0.671 nan 8.290 nan 0.000 0.532 755 Y N 0.080 120.365 120.300 -0.025 0.000 2.506 755 Y HA 0.495 5.045 4.550 -0.000 0.000 0.287 755 Y C 1.838 177.708 175.900 -0.050 0.000 1.147 755 Y CA 1.271 59.351 58.100 -0.033 0.000 1.241 755 Y CB 0.696 39.119 38.460 -0.061 0.000 1.279 755 Y HN 0.836 nan 8.280 nan 0.000 0.527 756 G N -0.779 108.070 108.800 0.081 0.000 2.317 756 G HA2 0.438 4.398 3.960 -0.000 0.000 0.293 756 G HA3 0.438 4.398 3.960 -0.000 0.000 0.293 756 G C -1.484 173.367 174.900 -0.082 0.000 1.287 756 G CA -0.345 44.748 45.100 -0.013 0.000 0.850 756 G HN 0.337 nan 8.290 nan 0.000 0.515 757 S N -1.571 114.055 115.700 -0.123 0.000 2.588 757 S HA 0.786 5.256 4.470 -0.000 0.000 0.269 757 S C -1.341 173.149 174.600 -0.182 0.000 1.157 757 S CA -0.877 57.222 58.200 -0.168 0.000 0.824 757 S CB 1.714 64.846 63.200 -0.113 0.000 1.126 757 S HN 1.082 nan 8.310 nan 0.000 0.464 758 I N 1.906 122.366 120.570 -0.185 0.000 2.478 758 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 758 I C -1.663 174.327 176.117 -0.211 0.000 1.042 758 I CA -0.656 60.504 61.300 -0.234 0.000 1.067 758 I CB 1.793 39.659 38.000 -0.223 0.000 1.233 758 I HN 0.781 nan 8.210 nan 0.000 0.431 759 Y N 7.160 127.228 120.300 -0.388 0.000 2.328 759 Y HA 0.564 5.114 4.550 -0.000 0.000 0.337 759 Y C -1.454 174.258 175.900 -0.313 0.000 1.008 759 Y CA -1.128 56.823 58.100 -0.249 0.000 1.129 759 Y CB 0.913 39.271 38.460 -0.170 0.000 1.185 759 Y HN 0.308 nan 8.280 nan 0.000 0.476 760 F N 5.115 124.761 119.950 -0.508 0.000 2.382 760 F HA 0.322 4.849 4.527 -0.000 0.000 0.361 760 F C 0.255 175.691 175.800 -0.608 0.000 1.109 760 F CA -0.831 56.948 58.000 -0.368 0.000 1.031 760 F CB 1.017 39.995 39.000 -0.036 0.000 1.234 760 F HN 0.505 nan 8.300 nan 0.000 0.445 761 E N 2.101 122.011 120.200 -0.483 0.000 2.349 761 E HA 0.554 4.904 4.350 -0.000 0.000 0.262 761 E C 0.612 177.174 176.600 -0.064 0.000 1.088 761 E CA 0.275 56.483 56.400 -0.320 0.000 0.899 761 E CB 1.114 30.730 29.700 -0.139 0.000 1.044 761 E HN 0.855 nan 8.360 nan 0.000 0.420 762 G N 2.681 111.475 108.800 -0.009 0.000 2.698 762 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 762 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 762 G C -1.048 173.866 174.900 0.023 0.000 1.345 762 G CA -0.341 44.770 45.100 0.019 0.000 0.871 762 G HN 0.639 nan 8.290 nan 0.000 0.540 763 D N -0.138 120.271 120.400 0.016 0.000 2.350 763 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 763 D C 0.250 176.538 176.300 -0.020 0.000 1.119 763 D CA 0.367 54.368 54.000 0.001 0.000 0.886 763 D CB 1.646 42.444 40.800 -0.004 0.000 1.195 763 D HN 0.508 nan 8.370 nan 0.000 0.437 764 V N 3.140 123.020 119.914 -0.057 0.000 2.577 764 V HA 0.190 4.310 4.120 -0.000 0.000 0.303 764 V C 0.120 176.105 176.094 -0.182 0.000 1.042 764 V CA -1.034 61.186 62.300 -0.133 0.000 0.872 764 V CB 2.069 33.773 31.823 -0.199 0.000 0.998 764 V HN 0.425 nan 8.190 nan 0.000 0.423 765 N N 3.988 122.585 118.700 -0.171 0.000 2.420 765 N HA 0.388 5.128 4.740 -0.000 0.000 0.249 765 N C 0.207 175.579 175.510 -0.231 0.000 1.033 765 N CA -0.237 52.715 53.050 -0.163 0.000 0.944 765 N CB 1.578 40.002 38.487 -0.105 0.000 1.113 765 N HN 0.685 nan 8.380 nan 0.000 0.502 766 L N 1.725 122.782 121.223 -0.276 0.000 2.640 766 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 766 L C 0.614 177.354 176.870 -0.217 0.000 1.123 766 L CA 0.001 54.640 54.840 -0.335 0.000 0.900 766 L CB -0.082 41.684 42.059 -0.489 0.000 1.146 766 L HN 0.344 nan 8.230 nan 0.000 0.484 767 T N 2.031 116.497 114.554 -0.147 0.000 2.800 767 T HA -0.078 4.272 4.350 -0.000 0.000 0.283 767 T C 0.865 175.511 174.700 -0.089 0.000 0.999 767 T CA 0.370 62.413 62.100 -0.095 0.000 1.176 767 T CB -0.027 68.802 68.868 -0.065 0.000 0.973 767 T HN 0.390 nan 8.240 nan 0.000 0.519 768 N N 0.038 118.692 118.700 -0.077 0.000 2.857 768 N HA -0.172 4.568 4.740 -0.000 0.000 0.242 768 N C -0.116 175.343 175.510 -0.084 0.000 0.983 768 N CA 0.579 53.589 53.050 -0.066 0.000 0.934 768 N CB -1.332 37.128 38.487 -0.045 0.000 1.115 768 N HN 0.604 nan 8.380 nan 0.000 0.593 769 L N 1.375 122.526 121.223 -0.120 0.000 2.455 769 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 769 L C 1.163 177.953 176.870 -0.134 0.000 1.174 769 L CA 0.150 54.914 54.840 -0.128 0.000 0.869 769 L CB 0.320 42.269 42.059 -0.184 0.000 1.130 769 L HN 0.073 nan 8.230 nan 0.000 0.474 770 N N 4.264 122.899 118.700 -0.109 0.000 2.602 770 N HA 0.148 4.888 4.740 -0.000 0.000 0.238 770 N C 0.750 176.166 175.510 -0.158 0.000 1.084 770 N CA -0.140 52.842 53.050 -0.114 0.000 0.952 770 N CB 0.918 39.359 38.487 -0.076 0.000 1.244 770 N HN 0.594 nan 8.380 nan 0.000 0.512 771 L N 1.454 122.567 121.223 -0.182 0.000 2.201 771 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 771 L C 1.429 178.119 176.870 -0.300 0.000 1.105 771 L CA 0.671 55.378 54.840 -0.222 0.000 0.775 771 L CB -0.110 41.855 42.059 -0.157 0.000 0.913 771 L HN 0.357 nan 8.230 nan 0.000 0.440 772 D N 0.430 120.669 120.400 -0.268 0.000 2.104 772 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 772 D C 1.756 177.892 176.300 -0.273 0.000 0.994 772 D CA 1.390 55.200 54.000 -0.316 0.000 0.830 772 D CB -0.104 40.572 40.800 -0.205 0.000 0.959 772 D HN 0.307 nan 8.370 nan 0.000 0.452 773 D N -0.081 120.225 120.400 -0.157 0.000 2.149 773 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 773 D C 2.344 178.625 176.300 -0.032 0.000 0.972 773 D CA 0.320 54.301 54.000 -0.031 0.000 0.835 773 D CB -0.078 40.717 40.800 -0.008 0.000 0.966 773 D HN 0.288 nan 8.370 nan 0.000 0.476 774 I N 0.419 120.858 120.570 -0.219 0.000 2.193 774 I HA -0.105 4.065 4.170 -0.000 0.000 0.240 774 I C 0.689 176.512 176.117 -0.490 0.000 1.084 774 I CA 0.556 61.643 61.300 -0.355 0.000 1.365 774 I CB 0.086 37.787 38.000 -0.499 0.000 1.064 774 I HN -0.232 nan 8.210 nan 0.000 0.410 775 V N 2.285 121.848 119.914 -0.585 0.000 2.394 775 V HA 0.259 4.379 4.120 -0.000 0.000 0.282 775 V C -0.606 175.046 176.094 -0.736 0.000 1.031 775 V CA -0.460 61.531 62.300 -0.515 0.000 0.881 775 V CB 0.851 32.517 31.823 -0.261 0.000 0.982 775 V HN 0.213 nan 8.190 nan 0.000 0.451 776 H N 5.581 124.640 119.070 -0.018 0.000 2.906 776 H HA 0.525 5.081 4.556 -0.000 0.000 0.324 776 H C -0.857 174.505 175.328 0.057 0.000 0.973 776 H CA -0.420 55.661 56.048 0.056 0.000 1.321 776 H CB 1.970 31.731 29.762 -0.001 0.000 1.535 776 H HN 0.489 nan 8.280 nan 0.000 0.518 777 I N 3.995 124.645 120.570 0.133 0.000 2.382 777 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 777 I C 0.142 176.217 176.117 -0.071 0.000 1.002 777 I CA -0.322 60.971 61.300 -0.011 0.000 1.135 777 I CB 1.170 39.071 38.000 -0.166 0.000 1.288 777 I HN 0.296 nan 8.210 nan 0.000 0.448 778 R N 2.950 123.473 120.500 0.038 0.000 2.950 778 R HA 0.564 4.904 4.340 -0.000 0.000 0.253 778 R C -0.495 175.987 176.300 0.302 0.000 1.168 778 R CA -1.226 54.925 56.100 0.086 0.000 1.014 778 R CB 1.024 31.376 30.300 0.087 0.000 1.228 778 R HN 0.335 nan 8.270 nan 0.000 0.487 779 R N 1.624 122.372 120.500 0.413 0.000 2.446 779 R HA -0.017 4.323 4.340 -0.000 0.000 0.314 779 R C -0.389 176.048 176.300 0.228 0.000 1.003 779 R CA 0.876 57.160 56.100 0.307 0.000 1.018 779 R CB -0.199 30.250 30.300 0.248 0.000 0.945 779 R HN 0.613 nan 8.270 nan 0.000 0.419 780 K N 1.664 122.201 120.400 0.227 0.000 3.160 780 K HA -0.266 4.054 4.320 -0.000 0.000 0.280 780 K C -1.049 175.675 176.600 0.207 0.000 1.154 780 K CA 1.689 58.134 56.287 0.264 0.000 0.822 780 K CB -0.832 31.837 32.500 0.282 0.000 1.239 780 K HN 0.837 nan 8.250 nan 0.000 0.489 781 E N -0.119 120.181 120.200 0.166 0.000 2.381 781 E HA 0.370 4.720 4.350 -0.000 0.000 0.286 781 E C -1.672 174.999 176.600 0.119 0.000 0.960 781 E CA -0.880 55.600 56.400 0.135 0.000 0.793 781 E CB 2.040 31.817 29.700 0.128 0.000 1.225 781 E HN 0.000 nan 8.360 nan 0.000 0.420 782 V N 3.577 123.566 119.914 0.126 0.000 2.709 782 V HA 0.530 4.650 4.120 -0.000 0.000 0.308 782 V C -0.936 175.248 176.094 0.150 0.000 1.062 782 V CA -0.677 61.693 62.300 0.117 0.000 0.901 782 V CB 2.048 33.938 31.823 0.112 0.000 1.003 782 V HN 0.541 nan 8.190 nan 0.000 0.425 783 V N 5.243 125.229 119.914 0.120 0.000 2.525 783 V HA 0.472 4.592 4.120 -0.000 0.000 0.299 783 V C -0.652 175.466 176.094 0.040 0.000 1.034 783 V CA -0.544 61.837 62.300 0.135 0.000 0.863 783 V CB 2.209 34.123 31.823 0.152 0.000 0.999 783 V HN 0.583 nan 8.190 nan 0.000 0.423 784 V N 5.839 125.717 119.914 -0.061 0.000 2.313 784 V HA 0.559 4.679 4.120 -0.000 0.000 0.278 784 V C -0.862 175.220 176.094 -0.019 0.000 1.017 784 V CA -0.566 61.552 62.300 -0.304 0.000 0.823 784 V CB 0.181 31.498 31.823 -0.844 0.000 1.010 784 V HN 0.903 nan 8.190 nan 0.000 0.443 785 Y N 3.394 123.716 120.300 0.037 0.000 2.822 785 Y HA -0.174 4.376 4.550 -0.000 0.000 0.039 785 Y C 0.431 176.381 175.900 0.083 0.000 2.087 785 Y CA -0.611 57.525 58.100 0.060 0.000 1.180 785 Y CB -0.865 37.627 38.460 0.054 0.000 1.859 785 Y HN 0.492 nan 8.280 nan 0.000 0.292 792 P HA 0.311 nan 4.420 nan 0.000 0.274 792 P C -2.752 174.447 177.300 -0.168 0.000 1.260 792 P CA -1.026 61.925 63.100 -0.249 0.000 0.793 792 P CB 0.040 31.620 31.700 -0.199 0.000 1.048 793 P HA 0.066 nan 4.420 nan 0.000 0.282 793 P C -0.188 177.087 177.300 -0.041 0.000 1.249 793 P CA -0.325 62.732 63.100 -0.071 0.000 0.806 793 P CB 0.626 32.290 31.700 -0.059 0.000 0.984 794 V N 2.356 122.243 119.914 -0.045 0.000 2.742 794 V HA 0.041 4.161 4.120 -0.000 0.000 0.302 794 V C 1.886 177.991 176.094 0.018 0.000 1.133 794 V CA 2.336 64.631 62.300 -0.008 0.000 1.284 794 V CB -0.999 30.773 31.823 -0.085 0.000 0.850 794 V HN 1.142 nan 8.190 nan 0.000 0.494 795 G N 3.616 112.455 108.800 0.065 0.000 2.238 795 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 795 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 795 G C 0.000 174.925 174.900 0.041 0.000 0.996 795 G CA 0.102 45.234 45.100 0.054 0.000 0.632 795 G HN 0.656 nan 8.290 nan 0.000 0.503 796 E N 0.286 120.505 120.200 0.031 0.000 2.202 796 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 796 E C 1.098 177.717 176.600 0.032 0.000 0.951 796 E CA -0.191 56.214 56.400 0.008 0.000 0.813 796 E CB 1.630 31.318 29.700 -0.021 0.000 1.151 796 E HN 1.196 nan 8.360 nan 0.000 0.398 797 G N 1.794 110.595 108.800 0.001 0.000 2.611 797 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.301 797 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.301 797 G C 0.521 175.404 174.900 -0.029 0.000 1.233 797 G CA 0.234 45.340 45.100 0.009 0.000 0.993 797 G HN 0.513 nan 8.290 nan 0.000 0.553 798 L N 1.013 122.267 121.223 0.051 0.000 2.607 798 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 798 L C 1.346 178.439 176.870 0.372 0.000 1.123 798 L CA 0.465 55.240 54.840 -0.110 0.000 0.890 798 L CB -0.098 41.730 42.059 -0.384 0.000 1.103 798 L HN 0.467 nan 8.230 nan 0.000 0.468 799 N N 2.208 121.209 118.700 0.501 0.000 3.254 799 N HA 0.070 4.810 4.740 -0.000 0.000 0.308 799 N C 0.016 175.780 175.510 0.424 0.000 1.281 799 N CA -0.095 53.281 53.050 0.544 0.000 1.212 799 N CB -0.019 38.649 38.487 0.301 0.000 1.478 799 N HN 0.359 nan 8.380 nan 0.000 0.548 800 R N -0.798 120.016 120.500 0.522 0.000 2.962 800 R HA 0.425 4.765 4.340 -0.000 0.000 0.256 800 R C -0.618 175.883 176.300 0.335 0.000 1.199 800 R CA -1.189 55.131 56.100 0.366 0.000 1.012 800 R CB 0.379 30.851 30.300 0.286 0.000 1.289 800 R HN 0.076 nan 8.270 nan 0.000 0.462 801 K N 0.688 121.203 120.400 0.190 0.000 2.382 801 K HA 0.594 4.914 4.320 -0.000 0.000 0.275 801 K C -0.693 175.922 176.600 0.025 0.000 1.009 801 K CA -0.280 56.044 56.287 0.061 0.000 0.970 801 K CB 1.010 33.534 32.500 0.040 0.000 0.934 801 K HN 0.650 nan 8.250 nan 0.000 0.479 802 A N 1.671 124.405 122.820 -0.144 0.000 2.586 802 A HA 0.309 4.629 4.320 -0.000 0.000 0.290 802 A C -1.694 175.723 177.584 -0.278 0.000 1.086 802 A CA -0.884 50.959 52.037 -0.323 0.000 0.665 802 A CB 1.496 20.073 19.000 -0.704 0.000 1.279 802 A HN 0.850 nan 8.150 nan 0.000 0.423 803 E N 0.790 120.829 120.200 -0.268 0.000 2.113 803 E HA 0.552 4.902 4.350 -0.000 0.000 0.273 803 E C -1.362 175.033 176.600 -0.342 0.000 0.924 803 E CA -0.433 55.828 56.400 -0.232 0.000 0.764 803 E CB 1.304 30.965 29.700 -0.065 0.000 1.104 803 E HN 0.452 nan 8.360 nan 0.000 0.406 804 V N 3.859 123.428 119.914 -0.575 0.000 2.439 804 V HA 0.318 4.438 4.120 -0.000 0.000 0.282 804 V C 0.055 175.704 176.094 -0.742 0.000 1.039 804 V CA -0.403 61.477 62.300 -0.699 0.000 0.913 804 V CB 1.712 32.907 31.823 -1.046 0.000 0.983 804 V HN 0.700 nan 8.190 nan 0.000 0.460 805 T N 6.472 120.765 114.554 -0.435 0.000 2.815 805 T HA 0.565 4.915 4.350 -0.000 0.000 0.289 805 T C -0.496 174.096 174.700 -0.179 0.000 1.000 805 T CA -0.279 61.648 62.100 -0.290 0.000 0.958 805 T CB 0.693 69.451 68.868 -0.183 0.000 0.944 805 T HN 0.368 nan 8.240 nan 0.000 0.442 806 L N 4.126 125.295 121.223 -0.090 0.000 2.276 806 L HA 0.483 4.823 4.340 -0.000 0.000 0.286 806 L C -0.061 176.852 176.870 0.072 0.000 1.024 806 L CA -0.909 53.954 54.840 0.039 0.000 0.826 806 L CB 1.047 43.192 42.059 0.143 0.000 1.211 806 L HN 0.536 nan 8.230 nan 0.000 0.422 807 D N 2.037 122.440 120.400 0.006 0.000 2.387 807 D HA 0.304 4.944 4.640 -0.000 0.000 0.255 807 D C 1.013 177.223 176.300 -0.149 0.000 1.081 807 D CA 0.182 54.132 54.000 -0.084 0.000 0.994 807 D CB 1.868 42.623 40.800 -0.076 0.000 1.127 807 D HN 0.730 nan 8.370 nan 0.000 0.513 808 G N -0.258 108.320 108.800 -0.370 0.000 2.203 808 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.263 808 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.263 808 G C 0.069 174.748 174.900 -0.368 0.000 1.012 808 G CA 0.145 44.975 45.100 -0.450 0.000 0.749 808 G HN 0.363 nan 8.290 nan 0.000 0.512 809 V N 1.152 120.813 119.914 -0.422 0.000 2.348 809 V HA 0.665 4.785 4.120 -0.000 0.000 0.270 809 V C 0.157 176.181 176.094 -0.117 0.000 1.037 809 V CA -0.580 61.692 62.300 -0.048 0.000 0.872 809 V CB 0.510 32.469 31.823 0.227 0.000 1.002 809 V HN 0.321 nan 8.190 nan 0.000 0.464 810 W N 4.864 126.251 121.300 0.145 0.000 3.107 810 W HA 0.459 5.119 4.660 -0.000 0.000 0.331 810 W C -2.539 173.808 176.519 -0.288 0.000 1.204 810 W CA -1.578 55.713 57.345 -0.090 0.000 1.184 810 W CB 2.354 31.786 29.460 -0.048 0.000 1.421 810 W HN 0.290 nan 8.180 nan 0.000 0.544 811 P HA 0.255 nan 4.420 nan 0.000 0.276 811 P C -0.459 176.779 177.300 -0.105 0.000 1.252 811 P CA 0.103 63.013 63.100 -0.316 0.000 0.802 811 P CB 1.518 32.882 31.700 -0.560 0.000 1.035 812 T N 1.176 115.702 114.554 -0.046 0.000 2.770 812 T HA 0.140 4.490 4.350 -0.000 0.000 0.283 812 T C -0.340 174.340 174.700 -0.033 0.000 0.988 812 T CA -0.172 61.913 62.100 -0.025 0.000 0.957 812 T CB 0.342 69.215 68.868 0.008 0.000 0.930 812 T HN 0.360 nan 8.240 nan 0.000 0.443 813 D N 2.903 123.277 120.400 -0.042 0.000 2.363 813 D HA 0.047 4.687 4.640 -0.000 0.000 0.263 813 D C 1.204 177.491 176.300 -0.022 0.000 1.258 813 D CA 0.134 54.113 54.000 -0.036 0.000 0.907 813 D CB 0.710 41.485 40.800 -0.042 0.000 1.107 813 D HN 0.408 nan 8.370 nan 0.000 0.495 814 K N 1.948 122.339 120.400 -0.015 0.000 2.127 814 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 814 K C 1.648 178.243 176.600 -0.009 0.000 1.047 814 K CA 1.583 57.865 56.287 -0.008 0.000 0.927 814 K CB -0.049 32.447 32.500 -0.006 0.000 0.716 814 K HN 0.444 nan 8.250 nan 0.000 0.450 815 T N 0.765 115.312 114.554 -0.013 0.000 2.612 815 T HA -0.118 4.232 4.350 -0.000 0.000 0.251 815 T C 2.134 176.826 174.700 -0.014 0.000 1.090 815 T CA 1.755 63.847 62.100 -0.012 0.000 1.198 815 T CB -0.351 68.509 68.868 -0.014 0.000 0.878 815 T HN 0.395 nan 8.240 nan 0.000 0.401 816 S N 0.968 116.656 115.700 -0.019 0.000 2.474 816 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 816 S C 0.944 175.531 174.600 -0.020 0.000 0.997 816 S CA 0.602 58.790 58.200 -0.021 0.000 0.949 816 S CB -0.526 62.657 63.200 -0.028 0.000 0.766 816 S HN 0.478 nan 8.310 nan 0.000 0.517 817 R N -0.629 119.859 120.500 -0.019 0.000 3.531 817 R HA -0.136 4.204 4.340 -0.000 0.000 0.280 817 R C -0.835 175.452 176.300 -0.023 0.000 1.130 817 R CA 0.492 56.583 56.100 -0.015 0.000 0.757 817 R CB -2.847 27.448 30.300 -0.007 0.000 1.218 817 R HN 0.507 nan 8.270 nan 0.000 0.454 818 C N 0.170 119.448 119.300 -0.038 0.000 2.399 818 C HA 0.552 5.011 4.460 -0.000 0.000 0.348 818 C C 1.169 176.115 174.990 -0.072 0.000 1.183 818 C CA -0.897 58.087 59.018 -0.057 0.000 2.023 818 C CB 1.164 28.863 27.740 -0.069 0.000 2.361 818 C HN 0.334 nan 8.230 nan 0.000 0.521 819 L N 2.186 123.347 121.223 -0.103 0.000 2.397 819 L HA 0.352 4.692 4.340 -0.000 0.000 0.271 819 L C -0.228 176.524 176.870 -0.196 0.000 1.148 819 L CA 0.166 54.928 54.840 -0.131 0.000 0.825 819 L CB 0.346 42.291 42.059 -0.190 0.000 1.117 819 L HN 0.529 nan 8.230 nan 0.000 0.456 820 I N 3.960 124.430 120.570 -0.166 0.000 2.297 820 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 820 I C 0.694 176.684 176.117 -0.212 0.000 1.033 820 I CA 0.034 61.237 61.300 -0.161 0.000 1.253 820 I CB 0.763 38.694 38.000 -0.115 0.000 1.396 820 I HN 0.668 nan 8.210 nan 0.000 0.476 821 K N 2.640 122.874 120.400 -0.277 0.000 2.412 821 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 821 K C 0.786 177.354 176.600 -0.054 0.000 1.102 821 K CA -0.007 56.102 56.287 -0.298 0.000 1.027 821 K CB 0.801 32.943 32.500 -0.598 0.000 0.931 821 K HN 0.529 nan 8.250 nan 0.000 0.557 822 S N 2.647 118.315 115.700 -0.052 0.000 2.509 822 S HA 0.063 4.533 4.470 -0.000 0.000 0.287 822 S C -1.861 172.769 174.600 0.049 0.000 1.248 822 S CA -1.300 56.896 58.200 -0.007 0.000 1.089 822 S CB 0.642 63.830 63.200 -0.020 0.000 0.900 822 S HN -0.076 nan 8.310 nan 0.000 0.496 823 P HA -0.114 nan 4.420 nan 0.000 0.217 823 P C 0.746 178.096 177.300 0.084 0.000 1.151 823 P CA 1.152 64.313 63.100 0.102 0.000 0.849 823 P CB 0.102 31.851 31.700 0.081 0.000 0.787 824 D N -1.532 118.898 120.400 0.051 0.000 2.144 824 D HA -0.108 4.531 4.640 -0.000 0.000 0.200 824 D C 2.122 178.444 176.300 0.037 0.000 0.978 824 D CA 0.838 54.862 54.000 0.040 0.000 0.833 824 D CB -0.424 40.390 40.800 0.023 0.000 0.961 824 D HN 0.018 nan 8.370 nan 0.000 0.470 825 R N 0.217 120.735 120.500 0.030 0.000 2.075 825 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 825 R C 2.432 178.755 176.300 0.038 0.000 1.126 825 R CA 0.454 56.566 56.100 0.019 0.000 0.963 825 R CB -0.625 29.673 30.300 -0.003 0.000 0.858 825 R HN 0.286 nan 8.270 nan 0.000 0.435 826 L N -0.003 121.263 121.223 0.072 0.000 2.191 826 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 826 L C 2.571 179.514 176.870 0.122 0.000 1.103 826 L CA 1.194 56.107 54.840 0.121 0.000 0.769 826 L CB -0.514 41.684 42.059 0.231 0.000 0.908 826 L HN 0.158 nan 8.230 nan 0.000 0.438 827 A N -0.170 122.708 122.820 0.097 0.000 1.898 827 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 827 A C 1.894 179.506 177.584 0.047 0.000 1.183 827 A CA 1.494 53.577 52.037 0.076 0.000 0.622 827 A CB -0.371 18.669 19.000 0.066 0.000 0.824 827 A HN 0.292 nan 8.150 nan 0.000 0.444 828 D N 0.554 120.977 120.400 0.037 0.000 2.104 828 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 828 D C 1.793 178.103 176.300 0.018 0.000 0.994 828 D CA 1.858 55.871 54.000 0.021 0.000 0.830 828 D CB -0.445 40.364 40.800 0.014 0.000 0.959 828 D HN 0.712 nan 8.370 nan 0.000 0.452 829 I N -2.268 118.318 120.570 0.026 0.000 3.684 829 I HA 0.093 4.263 4.170 -0.000 0.000 0.304 829 I C 0.033 176.165 176.117 0.025 0.000 1.278 829 I CA 0.035 61.349 61.300 0.024 0.000 1.272 829 I CB -0.394 37.623 38.000 0.029 0.000 1.029 829 I HN -0.172 nan 8.210 nan 0.000 0.458 830 N N 1.473 120.190 118.700 0.029 0.000 2.714 830 N HA -0.333 4.407 4.740 -0.000 0.000 0.253 830 N C 0.410 175.901 175.510 -0.032 0.000 1.024 830 N CA 0.714 53.763 53.050 -0.001 0.000 0.726 830 N CB -1.720 36.745 38.487 -0.037 0.000 0.908 830 N HN 0.667 nan 8.380 nan 0.000 0.542 831 Y N 0.653 120.870 120.300 -0.138 0.000 2.207 831 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 831 Y C 2.126 177.782 175.900 -0.408 0.000 1.156 831 Y CA 2.522 60.469 58.100 -0.256 0.000 1.182 831 Y CB -0.122 38.188 38.460 -0.250 0.000 0.979 831 Y HN 0.628 nan 8.280 nan 0.000 0.521 832 E N -1.547 118.430 120.200 -0.371 0.000 2.204 832 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 832 E C 2.349 178.611 176.600 -0.563 0.000 0.989 832 E CA 1.040 57.160 56.400 -0.466 0.000 0.824 832 E CB -0.765 28.948 29.700 0.022 0.000 0.756 832 E HN 0.476 nan 8.360 nan 0.000 0.477 833 G N 1.483 110.045 108.800 -0.397 0.000 2.402 833 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 833 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 833 G C 1.741 176.370 174.900 -0.451 0.000 1.162 833 G CA 0.544 45.416 45.100 -0.380 0.000 0.777 833 G HN 0.108 nan 8.290 nan 0.000 0.539 834 R N -0.201 120.021 120.500 -0.464 0.000 2.073 834 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 834 R C 2.640 178.574 176.300 -0.609 0.000 1.134 834 R CA 0.978 56.804 56.100 -0.456 0.000 0.952 834 R CB -0.577 29.469 30.300 -0.424 0.000 0.850 834 R HN 0.321 nan 8.270 nan 0.000 0.433 835 L N 0.501 121.169 121.223 -0.926 0.000 2.042 835 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 835 L C 2.635 179.071 176.870 -0.723 0.000 1.076 835 L CA 1.543 55.702 54.840 -1.135 0.000 0.749 835 L CB -0.500 40.611 42.059 -1.581 0.000 0.893 835 L HN 0.328 nan 8.230 nan 0.000 0.432 836 E N 0.284 119.918 120.200 -0.943 0.000 2.077 836 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 836 E C 2.197 178.580 176.600 -0.362 0.000 0.989 836 E CA 1.183 57.035 56.400 -0.914 0.000 0.800 836 E CB 0.013 28.949 29.700 -1.273 0.000 0.746 836 E HN 0.446 nan 8.360 nan 0.000 0.452 837 A N 0.462 123.078 122.820 -0.340 0.000 1.902 837 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 837 A C 2.405 179.908 177.584 -0.136 0.000 1.181 837 A CA 1.476 53.392 52.037 -0.200 0.000 0.623 837 A CB -0.674 18.210 19.000 -0.194 0.000 0.818 837 A HN 0.236 nan 8.150 nan 0.000 0.443 838 V N -0.242 119.581 119.914 -0.151 0.000 2.343 838 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 838 V C 2.784 178.883 176.094 0.009 0.000 1.051 838 V CA 2.315 64.585 62.300 -0.050 0.000 1.036 838 V CB -0.761 31.051 31.823 -0.017 0.000 0.654 838 V HN 0.560 nan 8.190 nan 0.000 0.451 839 S N -0.901 114.844 115.700 0.076 0.000 2.382 839 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 839 S C 2.118 176.707 174.600 -0.017 0.000 1.027 839 S CA 1.543 59.752 58.200 0.015 0.000 0.991 839 S CB -0.337 62.998 63.200 0.225 0.000 0.823 839 S HN 0.486 nan 8.310 nan 0.000 0.469 840 R N 1.108 121.603 120.500 -0.009 0.000 2.075 840 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 840 R C 2.100 178.384 176.300 -0.028 0.000 1.126 840 R CA 1.027 57.118 56.100 -0.014 0.000 0.963 840 R CB -0.039 30.244 30.300 -0.029 0.000 0.858 840 R HN 0.140 nan 8.270 nan 0.000 0.435 841 K N 0.611 120.989 120.400 -0.038 0.000 2.097 841 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 841 K C 1.842 178.420 176.600 -0.038 0.000 1.049 841 K CA 1.434 57.700 56.287 -0.034 0.000 0.933 841 K CB -0.094 32.385 32.500 -0.035 0.000 0.717 841 K HN 0.440 nan 8.250 nan 0.000 0.442 842 Q N -0.481 119.285 119.800 -0.058 0.000 2.482 842 Q HA 0.062 4.402 4.340 -0.000 0.000 0.209 842 Q C 0.675 176.627 176.000 -0.080 0.000 0.961 842 Q CA 0.459 56.215 55.803 -0.079 0.000 0.945 842 Q CB 0.249 28.905 28.738 -0.136 0.000 1.012 842 Q HN 0.458 nan 8.270 nan 0.000 0.515 843 G N 0.679 109.447 108.800 -0.053 0.000 2.160 843 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 843 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 843 G C 0.072 174.944 174.900 -0.046 0.000 1.008 843 G CA 0.193 45.270 45.100 -0.038 0.000 0.724 843 G HN 0.537 nan 8.290 nan 0.000 0.514 844 A N -0.970 121.820 122.820 -0.049 0.000 2.299 844 A HA 0.867 5.187 4.320 -0.000 0.000 0.332 844 A C 0.124 177.745 177.584 0.062 0.000 1.131 844 A CA -0.146 51.883 52.037 -0.012 0.000 0.844 844 A CB 1.230 20.200 19.000 -0.049 0.000 1.251 844 A HN 0.874 nan 8.150 nan 0.000 0.486 845 Q N 0.845 120.708 119.800 0.106 0.000 2.398 845 Q HA 0.447 4.787 4.340 -0.000 0.000 0.251 845 Q C -1.043 175.093 176.000 0.227 0.000 0.999 845 Q CA -0.323 55.563 55.803 0.138 0.000 0.874 845 Q CB 0.111 28.899 28.738 0.083 0.000 1.215 845 Q HN 0.527 nan 8.270 nan 0.000 0.470 846 F N 3.969 124.001 119.950 0.136 0.000 2.572 846 F HA 0.117 4.644 4.527 -0.000 0.000 0.370 846 F C 0.437 176.336 175.800 0.165 0.000 1.103 846 F CA 0.725 58.852 58.000 0.212 0.000 1.286 846 F CB 0.820 39.922 39.000 0.170 0.000 1.105 846 F HN 0.576 nan 8.300 nan 0.000 0.583 847 K N 3.620 123.685 120.400 -0.559 0.000 2.312 847 K HA 0.147 4.467 4.320 -0.000 0.000 0.206 847 K C -0.349 175.838 176.600 -0.688 0.000 1.121 847 K CA 0.877 56.908 56.287 -0.428 0.000 0.923 847 K CB 0.089 32.447 32.500 -0.237 0.000 1.162 847 K HN 0.881 nan 8.250 nan 0.000 0.478 848 E N -1.512 118.086 120.200 -1.003 0.000 2.427 848 E HA 0.207 4.557 4.350 -0.000 0.000 0.279 848 E C -1.715 174.819 176.600 -0.109 0.000 1.120 848 E CA -0.939 55.148 56.400 -0.523 0.000 0.869 848 E CB 0.960 30.561 29.700 -0.165 0.000 1.393 848 E HN -0.092 nan 8.360 nan 0.000 0.443 849 Y N 1.089 121.447 120.300 0.097 0.000 2.346 849 Y HA 0.504 5.054 4.550 -0.000 0.000 0.332 849 Y C -1.325 174.637 175.900 0.102 0.000 0.985 849 Y CA -0.790 57.410 58.100 0.168 0.000 1.112 849 Y CB 1.709 40.303 38.460 0.224 0.000 1.170 849 Y HN 0.517 nan 8.280 nan 0.000 0.447 850 R N 7.882 128.045 120.500 -0.562 0.000 2.239 850 R HA 0.273 4.613 4.340 -0.000 0.000 0.332 850 R C -2.273 173.625 176.300 -0.669 0.000 0.988 850 R CA -1.784 54.057 56.100 -0.432 0.000 0.859 850 R CB 1.324 31.489 30.300 -0.226 0.000 1.148 850 R HN 0.481 nan 8.270 nan 0.000 0.482 851 P HA -0.201 nan 4.420 nan 0.000 0.216 851 P C 0.423 177.814 177.300 0.151 0.000 1.153 851 P CA 1.288 64.329 63.100 -0.098 0.000 0.858 851 P CB 0.373 32.143 31.700 0.117 0.000 0.789 852 E N -0.802 119.437 120.200 0.065 0.000 2.097 852 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 852 E C 1.509 178.255 176.600 0.243 0.000 1.000 852 E CA 2.130 58.607 56.400 0.128 0.000 0.804 852 E CB -1.031 28.696 29.700 0.045 0.000 0.740 852 E HN 0.400 nan 8.360 nan 0.000 0.454 853 T N -4.069 110.547 114.554 0.103 0.000 3.145 853 T HA 0.405 4.755 4.350 -0.000 0.000 0.281 853 T C 1.201 175.670 174.700 -0.384 0.000 1.003 853 T CA -0.055 62.087 62.100 0.069 0.000 0.901 853 T CB 0.677 69.530 68.868 -0.025 0.000 1.112 853 T HN 0.269 nan 8.240 nan 0.000 0.535 854 G N 1.579 109.989 108.800 -0.650 0.000 2.323 854 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.292 854 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.292 854 G C -0.048 174.556 174.900 -0.494 0.000 1.040 854 G CA 0.156 44.545 45.100 -1.184 0.000 0.942 854 G HN 0.682 nan 8.290 nan 0.000 0.506 855 S N -0.344 115.129 115.700 -0.378 0.000 2.438 855 S HA 0.472 4.942 4.470 -0.000 0.000 0.293 855 S C -0.346 174.330 174.600 0.127 0.000 1.141 855 S CA -0.529 57.605 58.200 -0.110 0.000 1.080 855 S CB 1.132 64.253 63.200 -0.132 0.000 0.978 855 S HN 0.529 nan 8.310 nan 0.000 0.479 856 W N 5.388 126.752 121.300 0.107 0.000 2.376 856 W HA 0.596 5.256 4.660 -0.000 0.000 0.312 856 W C -1.629 174.958 176.519 0.113 0.000 1.060 856 W CA -1.362 56.142 57.345 0.265 0.000 1.221 856 W CB 0.422 30.093 29.460 0.352 0.000 1.281 856 W HN 0.310 nan 8.180 nan 0.000 0.456 857 V N 9.087 129.164 119.914 0.271 0.000 2.448 857 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 857 V C -0.570 175.483 176.094 -0.070 0.000 1.025 857 V CA -0.720 61.513 62.300 -0.112 0.000 0.859 857 V CB 0.668 32.396 31.823 -0.158 0.000 0.988 857 V HN 0.306 nan 8.190 nan 0.000 0.431 858 F N 1.380 121.197 119.950 -0.221 0.000 2.631 858 F HA 0.765 5.292 4.527 -0.000 0.000 0.308 858 F C -0.772 174.930 175.800 -0.164 0.000 1.097 858 F CA -1.305 56.597 58.000 -0.164 0.000 0.952 858 F CB 1.886 40.810 39.000 -0.127 0.000 1.307 858 F HN 0.321 nan 8.300 nan 0.000 0.450 859 K N 2.047 122.490 120.400 0.072 0.000 2.138 859 K HA 0.765 5.085 4.320 -0.000 0.000 0.263 859 K C -1.126 175.474 176.600 -0.001 0.000 0.965 859 K CA -0.873 55.395 56.287 -0.031 0.000 0.868 859 K CB 1.927 34.415 32.500 -0.021 0.000 1.083 859 K HN 0.796 nan 8.250 nan 0.000 0.443 860 V N -0.213 119.626 119.914 -0.126 0.000 3.001 860 V HA 0.417 4.537 4.120 -0.000 0.000 0.314 860 V C 0.183 176.157 176.094 -0.200 0.000 1.099 860 V CA -0.525 61.650 62.300 -0.208 0.000 0.989 860 V CB 1.945 33.503 31.823 -0.441 0.000 1.040 860 V HN 0.794 nan 8.190 nan 0.000 0.434 861 S N 0.963 116.562 115.700 -0.169 0.000 2.439 861 S HA 0.198 4.668 4.470 -0.000 0.000 0.224 861 S C 0.414 175.059 174.600 0.074 0.000 1.029 861 S CA 1.032 59.229 58.200 -0.005 0.000 0.946 861 S CB -0.404 62.866 63.200 0.116 0.000 0.797 861 S HN 1.127 nan 8.310 nan 0.000 0.504 862 H N -2.252 116.722 119.070 -0.161 0.000 2.887 862 H HA 0.473 5.029 4.556 -0.000 0.000 0.290 862 H C -1.657 173.530 175.328 -0.235 0.000 1.429 862 H CA -0.945 55.064 56.048 -0.065 0.000 1.137 862 H CB -0.023 29.772 29.762 0.055 0.000 1.824 862 H HN 0.087 nan 8.280 nan 0.000 0.520 863 F N 0.000 120.058 119.950 0.180 0.000 2.286 863 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 863 F CA 0.000 58.072 58.000 0.119 0.000 1.383 863 F CB 0.000 39.116 39.000 0.194 0.000 1.145 863 F HN 0.000 nan 8.300 nan 0.000 0.574