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 3bbx_1_L DATA FIRST_RESID 1 DATA SEQUENCE MRLNTLSPAE GSKKAGKRLG RGIGSGLGKT GGRGHKGQKS RSGGGVRRGF DATA SEQUENCE EGGQMPLYRR LPKFGFTSRK AAITAEIRLS DLAKVEGGVV DLNTLKAANI DATA SEQUENCE IGIQIEFAKV ILAGEVTTPV TVRGLRVTKG ARAAIEAAGG KIEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 3.178 123.678 120.500 0.000 0.000 2.407 2 R HA 0.839 5.179 4.340 0.000 0.000 0.303 2 R C -1.679 174.621 176.300 0.000 0.000 0.981 2 R CA -0.577 55.523 56.100 0.000 0.000 0.905 2 R CB 1.074 31.374 30.300 0.000 0.000 1.099 2 R HN 0.771 nan 8.270 nan 0.000 0.459 3 L N 3.922 125.145 121.223 0.000 0.000 2.275 3 L HA 0.325 4.665 4.340 0.000 0.000 0.288 3 L C -0.005 176.866 176.870 0.000 0.000 1.046 3 L CA -0.820 54.020 54.840 0.000 0.000 0.805 3 L CB 1.446 43.505 42.059 0.000 0.000 1.193 3 L HN 0.777 nan 8.230 nan 0.000 0.426 4 N N 0.364 119.065 118.700 0.000 0.000 2.466 4 N HA -0.047 4.693 4.740 0.000 0.000 0.211 4 N C 0.851 176.361 175.510 0.000 0.000 1.256 4 N CA 0.268 53.319 53.050 0.000 0.000 0.840 4 N CB 0.039 38.526 38.487 0.000 0.000 1.079 4 N HN 0.513 nan 8.380 nan 0.000 0.466 5 T N 0.955 115.509 114.554 0.000 0.000 3.284 5 T HA 0.112 4.462 4.350 0.000 0.000 0.249 5 T C 0.256 174.956 174.700 0.000 0.000 0.944 5 T CA -0.348 61.752 62.100 0.000 0.000 0.919 5 T CB -0.538 68.330 68.868 0.000 0.000 1.089 5 T HN 0.073 nan 8.240 nan 0.000 0.576 6 L N 0.806 122.030 121.223 0.000 0.000 3.858 6 L HA -0.165 4.175 4.340 0.000 0.000 0.425 6 L C -0.114 176.756 176.870 0.000 0.000 1.177 6 L CA 0.834 55.674 54.840 0.000 0.000 0.943 6 L CB -3.476 38.583 42.059 0.000 0.000 1.861 6 L HN 0.463 nan 8.230 nan 0.000 0.985 7 S N -0.846 114.854 115.700 0.000 0.000 2.603 7 S HA 0.705 5.175 4.470 0.000 0.000 0.274 7 S C -1.479 173.121 174.600 0.000 0.000 1.168 7 S CA -1.057 57.143 58.200 0.000 0.000 0.963 7 S CB 2.806 66.006 63.200 0.000 0.000 1.078 7 S HN 0.249 nan 8.310 nan 0.000 0.477 8 P HA 0.627 nan 4.420 nan 0.000 0.274 8 P C -0.765 176.536 177.300 0.000 0.000 1.260 8 P CA -0.606 62.494 63.100 0.000 0.000 0.793 8 P CB 0.501 32.201 31.700 0.000 0.000 1.048 9 A N -0.056 122.764 122.820 0.000 0.000 3.346 9 A HA 0.223 4.543 4.320 0.000 0.000 0.222 9 A C 0.463 178.047 177.584 0.000 0.000 1.138 9 A CA -0.462 51.575 52.037 0.000 0.000 1.074 9 A CB -0.458 18.542 19.000 0.000 0.000 1.347 9 A HN 0.528 nan 8.150 nan 0.000 0.751 10 E N 0.365 120.565 120.200 0.000 0.000 3.145 10 E HA 0.575 4.925 4.350 0.000 0.000 0.412 10 E C 0.821 177.422 176.600 0.000 0.000 0.371 10 E CA 0.677 57.077 56.400 0.000 0.000 2.392 10 E CB 0.243 29.943 29.700 0.000 0.000 2.126 10 E HN 0.975 nan 8.360 nan 0.000 0.483 11 G N 0.178 108.978 108.800 0.000 0.000 2.667 11 G HA2 0.181 4.141 3.960 0.000 0.000 0.244 11 G HA3 0.181 4.141 3.960 0.000 0.000 0.244 11 G C -0.337 174.563 174.900 0.000 0.000 3.242 11 G CA 0.201 45.301 45.100 0.000 0.000 0.634 11 G HN 0.309 nan 8.290 nan 0.000 0.410 12 S N 1.787 117.487 115.700 0.000 0.000 3.064 12 S HA 0.600 5.070 4.470 0.000 0.000 0.170 12 S C 1.461 176.061 174.600 0.000 0.000 0.713 12 S CA 1.039 59.239 58.200 0.000 0.000 0.891 12 S CB 0.401 63.601 63.200 0.000 0.000 0.772 12 S HN 0.813 nan 8.310 nan 0.000 0.701 13 K N -0.814 119.586 120.400 0.000 0.000 2.722 13 K HA 0.530 4.850 4.320 0.000 0.000 0.239 13 K C 0.466 177.067 176.600 0.000 0.000 1.658 13 K CA -0.237 56.050 56.287 0.000 0.000 0.908 13 K CB -0.135 32.365 32.500 0.000 0.000 2.016 13 K HN 0.181 nan 8.250 nan 0.000 0.370 14 K N 0.146 120.547 120.400 0.000 0.000 10.400 14 K HA -0.244 4.076 4.320 0.000 0.000 0.519 14 K C 0.301 176.901 176.600 0.000 0.000 0.379 14 K CA 2.010 58.297 56.287 0.000 0.000 1.949 14 K CB -1.907 30.593 32.500 0.000 0.000 0.742 14 K HN 0.612 nan 8.250 nan 0.000 1.161 15 A N -1.102 121.718 122.820 0.000 0.000 2.534 15 A HA 0.682 5.002 4.320 0.000 0.000 0.300 15 A C -0.114 177.470 177.584 0.000 0.000 1.223 15 A CA 0.309 52.346 52.037 0.000 0.000 0.666 15 A CB 1.578 20.578 19.000 0.000 0.000 1.316 15 A HN 0.638 nan 8.150 nan 0.000 0.468 16 G N -0.166 108.634 108.800 0.000 0.000 4.803 16 G HA2 0.494 4.454 3.960 0.000 0.000 0.266 16 G HA3 0.494 4.454 3.960 0.000 0.000 0.266 16 G C 0.237 175.137 174.900 0.000 0.000 1.111 16 G CA 0.540 45.640 45.100 0.000 0.000 0.874 16 G HN 0.904 nan 8.290 nan 0.000 0.555 17 K N -0.916 119.484 120.400 0.000 0.000 1.867 17 K HA -0.261 4.059 4.320 0.000 0.000 0.140 17 K C 0.470 177.070 176.600 0.000 0.000 1.408 17 K CA 1.732 58.019 56.287 0.000 0.000 0.461 17 K CB -0.558 31.942 32.500 0.000 0.000 0.594 17 K HN 0.618 nan 8.250 nan 0.000 0.888 18 R N 0.412 120.912 120.500 -0.000 0.000 2.766 18 R HA 0.375 4.715 4.340 0.000 0.000 0.270 18 R C -1.922 174.378 176.300 -0.000 0.000 1.035 18 R CA -0.815 55.285 56.100 -0.000 0.000 0.911 18 R CB 0.668 30.968 30.300 -0.000 0.000 1.243 18 R HN 0.368 nan 8.270 nan 0.000 0.460 19 L N 2.306 123.529 121.223 -0.000 0.000 2.335 19 L HA 0.539 4.879 4.340 0.000 0.000 0.268 19 L C 1.195 178.065 176.870 -0.000 0.000 1.037 19 L CA 0.845 55.685 54.840 -0.000 0.000 0.895 19 L CB -0.348 41.711 42.059 -0.000 0.000 1.266 19 L HN 1.081 nan 8.230 nan 0.000 0.439 20 G N 3.861 112.660 108.800 -0.000 0.000 2.562 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.250 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.250 20 G C -0.067 174.833 174.900 -0.001 0.000 1.269 20 G CA 0.059 45.159 45.100 -0.000 0.000 0.919 20 G HN 0.801 nan 8.290 nan 0.000 0.574 21 R N -0.305 120.195 120.500 -0.001 0.000 2.686 21 R HA 0.678 5.018 4.340 0.000 0.000 0.286 21 R C 0.151 176.450 176.300 -0.001 0.000 0.969 21 R CA -0.184 55.916 56.100 -0.001 0.000 0.898 21 R CB 1.789 32.088 30.300 -0.001 0.000 1.183 21 R HN 2.690 nan 8.270 nan 0.000 0.456 22 G N 2.431 111.230 108.800 -0.001 0.000 3.238 22 G HA2 -0.016 3.944 3.960 0.000 0.000 0.684 22 G HA3 -0.016 3.944 3.960 0.000 0.000 0.684 22 G C -0.524 174.376 174.900 -0.001 0.000 1.156 22 G CA -0.465 44.634 45.100 -0.002 0.000 1.048 22 G HN 0.623 nan 8.290 nan 0.000 0.462 23 I N 1.511 122.080 120.570 -0.001 0.000 2.825 23 I HA 0.506 4.676 4.170 0.000 0.000 0.312 23 I C 0.621 176.737 176.117 -0.001 0.000 1.558 23 I CA 0.181 61.480 61.300 -0.001 0.000 0.779 23 I CB 0.838 38.837 38.000 -0.001 0.000 2.082 23 I HN 1.791 nan 8.210 nan 0.000 0.587 24 G N 1.387 110.186 108.800 -0.002 0.000 3.305 24 G HA2 -0.124 3.837 3.960 0.000 0.000 0.649 24 G HA3 -0.124 3.837 3.960 0.000 0.000 0.649 24 G C 0.250 175.149 174.900 -0.003 0.000 1.255 24 G CA -0.030 45.069 45.100 -0.002 0.000 1.137 24 G HN 0.293 nan 8.290 nan 0.000 0.535 25 S N 1.002 116.700 115.700 -0.003 0.000 2.370 25 S HA 0.258 4.728 4.470 0.000 0.000 0.226 25 S C 2.120 176.716 174.600 -0.006 0.000 1.033 25 S CA 2.828 61.026 58.200 -0.005 0.000 1.011 25 S CB -0.197 63.000 63.200 -0.004 0.000 0.852 25 S HN 2.723 nan 8.310 nan 0.000 0.457 26 G N -0.264 108.533 108.800 -0.005 0.000 2.174 26 G HA2 -0.042 3.918 3.960 0.000 0.000 0.140 26 G HA3 -0.042 3.918 3.960 0.000 0.000 0.140 26 G C -0.013 174.884 174.900 -0.005 0.000 1.031 26 G CA 0.032 45.128 45.100 -0.006 0.000 0.728 26 G HN 0.514 nan 8.290 nan 0.000 0.496 27 L N -1.179 120.042 121.223 -0.003 0.000 2.635 27 L HA 0.892 5.232 4.340 0.000 0.000 0.144 27 L C 2.400 179.269 176.870 -0.000 0.000 1.632 27 L CA 0.875 55.714 54.840 -0.002 0.000 2.943 27 L CB -1.207 40.851 42.059 -0.001 0.000 3.002 27 L HN 1.338 nan 8.230 nan 0.000 0.812 28 G N -2.006 106.795 108.800 0.001 0.000 2.245 28 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 28 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 28 G C 0.630 175.531 174.900 0.003 0.000 0.985 28 G CA 0.989 46.090 45.100 0.002 0.000 0.625 28 G HN 0.705 nan 8.290 nan 0.000 0.536 29 K N -3.384 117.017 120.400 0.003 0.000 1.617 29 K HA 0.355 4.675 4.320 0.000 0.000 0.274 29 K C 1.181 177.783 176.600 0.004 0.000 0.689 29 K CA 0.975 57.265 56.287 0.004 0.000 0.367 29 K CB -0.508 31.995 32.500 0.005 0.000 2.461 29 K HN 0.629 nan 8.250 nan 0.000 0.857 30 T N -2.554 112.003 114.554 0.006 0.000 3.607 30 T HA 0.175 4.525 4.350 0.000 0.000 0.295 30 T C 0.863 175.569 174.700 0.009 0.000 0.884 30 T CA 0.496 62.599 62.100 0.005 0.000 1.041 30 T CB -0.508 68.367 68.868 0.011 0.000 1.172 30 T HN 0.600 nan 8.240 nan 0.000 0.536 31 G N 1.247 110.056 108.800 0.016 0.000 2.238 31 G HA2 0.431 4.391 3.960 0.000 0.000 0.234 31 G HA3 0.431 4.391 3.960 0.000 0.000 0.234 31 G C 0.729 175.639 174.900 0.017 0.000 1.181 31 G CA 0.687 45.800 45.100 0.021 0.000 0.871 31 G HN 1.565 nan 8.290 nan 0.000 0.490 32 G N 2.195 111.011 108.800 0.026 0.000 2.265 32 G HA2 0.318 4.278 3.960 0.000 0.000 0.246 32 G HA3 0.318 4.278 3.960 0.000 0.000 0.246 32 G C 0.177 175.094 174.900 0.028 0.000 1.299 32 G CA 0.094 45.206 45.100 0.021 0.000 1.117 32 G HN 1.414 nan 8.290 nan 0.000 0.485 33 R N 0.043 120.552 120.500 0.015 0.000 2.971 33 R HA 0.433 4.773 4.340 0.000 0.000 0.278 33 R C 1.668 177.954 176.300 -0.022 0.000 1.022 33 R CA 1.313 57.420 56.100 0.011 0.000 1.187 33 R CB -0.459 29.839 30.300 -0.002 0.000 1.126 33 R HN 2.619 nan 8.270 nan 0.000 0.510 34 G N -0.065 108.697 108.800 -0.065 0.000 2.300 34 G HA2 -0.454 3.506 3.960 0.000 0.000 0.267 34 G HA3 -0.454 3.506 3.960 0.000 0.000 0.267 34 G C -0.002 174.542 174.900 -0.593 0.000 0.980 34 G CA 1.697 46.637 45.100 -0.267 0.000 0.635 34 G HN 1.818 nan 8.290 nan 0.000 0.552 35 H N -1.077 117.992 119.070 -0.001 0.000 2.425 35 H HA -0.109 4.447 4.556 0.000 0.000 0.304 35 H C 0.694 176.021 175.328 -0.001 0.000 0.891 35 H CA 1.166 57.213 56.048 -0.001 0.000 0.999 35 H CB -1.718 28.043 29.762 -0.002 0.000 1.601 35 H HN 0.707 nan 8.280 nan 0.000 0.319 36 K N 1.423 121.812 120.400 -0.019 0.000 2.159 36 K HA 0.321 4.641 4.320 0.000 0.000 0.242 36 K C 1.414 178.037 176.600 0.037 0.000 1.043 36 K CA 0.252 56.524 56.287 -0.024 0.000 0.856 36 K CB 0.622 33.111 32.500 -0.018 0.000 1.072 36 K HN 0.686 nan 8.250 nan 0.000 0.514 37 G N -1.597 107.217 108.800 0.023 0.000 2.448 37 G HA2 -0.052 3.908 3.960 0.000 0.000 0.205 37 G HA3 -0.052 3.908 3.960 0.000 0.000 0.205 37 G C 0.065 174.975 174.900 0.016 0.000 1.409 37 G CA 0.140 45.260 45.100 0.034 0.000 0.562 37 G HN 0.562 nan 8.290 nan 0.000 1.078 38 Q N 0.424 120.230 119.800 0.009 0.000 0.711 38 Q HA -0.296 4.044 4.340 0.000 0.000 0.342 38 Q C -0.028 175.976 176.000 0.007 0.000 1.068 38 Q CA 2.223 58.030 55.803 0.007 0.000 0.397 38 Q CB -0.759 27.983 28.738 0.006 0.000 5.352 38 Q HN 1.050 nan 8.270 nan 0.000 0.379 39 K N -1.292 119.111 120.400 0.006 0.000 3.012 39 K HA -0.226 4.094 4.320 0.000 0.000 0.259 39 K C 0.123 176.726 176.600 0.005 0.000 0.989 39 K CA 1.424 57.712 56.287 0.001 0.000 0.728 39 K CB -2.409 30.084 32.500 -0.011 0.000 1.260 39 K HN 0.717 nan 8.250 nan 0.000 0.480 40 S N -0.554 115.152 115.700 0.011 0.000 3.155 40 S HA -0.330 4.140 4.470 0.000 0.000 0.356 40 S C 0.781 175.388 174.600 0.010 0.000 1.181 40 S CA 1.660 59.867 58.200 0.012 0.000 1.001 40 S CB -0.721 62.491 63.200 0.020 0.000 0.944 40 S HN 0.695 nan 8.310 nan 0.000 0.597 41 R N -2.029 118.476 120.500 0.009 0.000 3.769 41 R HA -0.233 4.107 4.340 0.000 0.000 0.443 41 R C 1.582 177.888 176.300 0.009 0.000 0.647 41 R CA 2.193 58.300 56.100 0.012 0.000 1.563 41 R CB -2.901 27.407 30.300 0.014 0.000 2.174 41 R HN 0.780 nan 8.270 nan 0.000 0.403 42 S N -1.832 113.872 115.700 0.006 0.000 2.327 42 S HA 0.368 4.838 4.470 0.000 0.000 0.213 42 S C 1.273 175.870 174.600 -0.005 0.000 1.032 42 S CA 0.866 59.068 58.200 0.004 0.000 0.960 42 S CB 0.239 63.443 63.200 0.008 0.000 0.900 42 S HN 1.250 nan 8.310 nan 0.000 0.469 43 G N -0.075 108.717 108.800 -0.014 0.000 2.414 43 G HA2 0.358 4.318 3.960 0.000 0.000 0.191 43 G HA3 0.358 4.318 3.960 0.000 0.000 0.191 43 G C 0.188 175.059 174.900 -0.048 0.000 1.082 43 G CA 0.023 45.104 45.100 -0.032 0.000 0.785 43 G HN 0.919 nan 8.290 nan 0.000 0.484 44 G N -0.239 108.528 108.800 -0.054 0.000 2.474 44 G HA2 0.608 4.568 3.960 0.000 0.000 0.205 44 G HA3 0.608 4.568 3.960 0.000 0.000 0.205 44 G C 0.858 175.626 174.900 -0.219 0.000 1.934 44 G CA 0.557 45.610 45.100 -0.079 0.000 0.713 44 G HN 1.277 nan 8.290 nan 0.000 0.773 45 G N 0.111 108.833 108.800 -0.131 0.000 2.333 45 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 45 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 45 G C 0.143 174.979 174.900 -0.107 0.000 1.150 45 G CA -0.089 44.874 45.100 -0.230 0.000 0.895 45 G HN 0.267 nan 8.290 nan 0.000 0.444 46 V N 3.110 122.925 119.914 -0.165 0.000 2.735 46 V HA 0.158 4.278 4.120 0.000 0.000 0.234 46 V C 1.391 177.471 176.094 -0.024 0.000 1.121 46 V CA 0.869 63.126 62.300 -0.073 0.000 1.160 46 V CB -0.235 31.537 31.823 -0.086 0.000 0.908 46 V HN 0.759 nan 8.190 nan 0.000 0.495 47 R N 1.632 122.115 120.500 -0.028 0.000 2.490 47 R HA 0.281 4.621 4.340 0.000 0.000 0.280 47 R C 0.297 176.638 176.300 0.068 0.000 1.077 47 R CA -0.137 55.973 56.100 0.015 0.000 1.065 47 R CB 0.276 30.582 30.300 0.011 0.000 1.003 47 R HN 0.267 nan 8.270 nan 0.000 0.470 48 R N 1.938 122.478 120.500 0.067 0.000 3.151 48 R HA 0.155 4.495 4.340 0.000 0.000 0.283 48 R C 0.565 176.931 176.300 0.111 0.000 1.140 48 R CA 1.621 57.773 56.100 0.087 0.000 1.162 48 R CB -0.193 30.138 30.300 0.053 0.000 1.121 48 R HN 0.986 nan 8.270 nan 0.000 0.552 49 G N 0.169 109.020 108.800 0.084 0.000 2.233 49 G HA2 -0.302 3.658 3.960 0.000 0.000 0.270 49 G HA3 -0.302 3.658 3.960 0.000 0.000 0.270 49 G C -0.081 174.881 174.900 0.103 0.000 1.011 49 G CA 0.639 45.778 45.100 0.065 0.000 0.762 49 G HN 0.488 nan 8.290 nan 0.000 0.511 50 F N 1.631 121.583 119.950 0.003 0.000 2.366 50 F HA 0.460 4.987 4.527 0.000 0.000 0.328 50 F C 0.965 176.769 175.800 0.006 0.000 1.180 50 F CA -0.794 57.209 58.000 0.005 0.000 1.232 50 F CB 0.217 39.220 39.000 0.005 0.000 1.513 50 F HN 0.299 nan 8.300 nan 0.000 0.540 51 E N 2.305 122.314 120.200 -0.318 0.000 2.515 51 E HA 0.246 4.596 4.350 0.000 0.000 0.315 51 E C 0.797 177.111 176.600 -0.477 0.000 1.523 51 E CA -0.488 55.747 56.400 -0.275 0.000 1.704 51 E CB -0.092 29.516 29.700 -0.154 0.000 1.395 51 E HN 0.581 nan 8.360 nan 0.000 0.490 52 G N 1.198 109.454 108.800 -0.906 0.000 2.287 52 G HA2 0.247 4.207 3.960 0.000 0.000 0.235 52 G HA3 0.247 4.207 3.960 0.000 0.000 0.235 52 G C 0.846 175.565 174.900 -0.301 0.000 1.258 52 G CA -0.118 44.477 45.100 -0.841 0.000 0.884 52 G HN 0.941 nan 8.290 nan 0.000 0.518 53 G N 1.433 110.127 108.800 -0.178 0.000 2.545 53 G HA2 -0.198 3.762 3.960 0.000 0.000 0.279 53 G HA3 -0.198 3.762 3.960 0.000 0.000 0.279 53 G C 0.231 175.107 174.900 -0.042 0.000 1.131 53 G CA -0.002 45.072 45.100 -0.043 0.000 1.100 53 G HN 0.912 nan 8.290 nan 0.000 0.525 54 Q N 0.682 120.444 119.800 -0.064 0.000 2.549 54 Q HA -0.073 4.267 4.340 0.000 0.000 0.347 54 Q C 2.304 178.273 176.000 -0.051 0.000 1.081 54 Q CA 0.955 56.715 55.803 -0.073 0.000 1.093 54 Q CB 0.243 28.934 28.738 -0.078 0.000 1.067 54 Q HN 0.744 nan 8.270 nan 0.000 0.398 55 M N 2.857 122.424 119.600 -0.056 0.000 2.144 55 M HA -0.106 4.374 4.480 0.000 0.000 0.260 55 M C -1.156 175.102 176.300 -0.070 0.000 1.067 55 M CA 1.415 56.688 55.300 -0.045 0.000 1.095 55 M CB -2.620 29.952 32.600 -0.046 0.000 1.365 55 M HN 0.220 nan 8.290 nan 0.000 0.406 56 P HA -0.139 nan 4.420 nan 0.000 0.220 56 P C 0.348 177.515 177.300 -0.222 0.000 0.963 56 P CA 0.879 63.894 63.100 -0.142 0.000 1.015 56 P CB -0.447 31.168 31.700 -0.142 0.000 0.609 57 L N -2.714 118.285 121.223 -0.373 0.000 2.557 57 L HA -0.143 4.197 4.340 0.000 0.000 0.308 57 L C 0.981 177.389 176.870 -0.771 0.000 1.283 57 L CA 0.685 55.083 54.840 -0.737 0.000 0.847 57 L CB -2.123 39.199 42.059 -1.228 0.000 1.088 57 L HN 0.477 nan 8.230 nan 0.000 0.537 58 Y N -2.693 117.586 120.300 -0.035 0.000 4.782 58 Y HA -0.325 4.225 4.550 0.000 0.000 0.273 58 Y C 1.841 177.718 175.900 -0.037 0.000 0.984 58 Y CA 1.205 59.286 58.100 -0.033 0.000 1.897 58 Y CB -1.158 37.284 38.460 -0.029 0.000 1.230 58 Y HN 0.630 nan 8.280 nan 0.000 0.470 59 R N -0.546 119.935 120.500 -0.032 0.000 2.383 59 R HA 0.228 4.568 4.340 0.000 0.000 0.205 59 R C 1.328 177.582 176.300 -0.076 0.000 0.875 59 R CA 0.249 56.330 56.100 -0.032 0.000 1.039 59 R CB -0.300 29.980 30.300 -0.033 0.000 1.267 59 R HN 0.070 nan 8.270 nan 0.000 0.635 60 R N 1.644 122.069 120.500 -0.124 0.000 2.526 60 R HA 0.120 4.460 4.340 0.000 0.000 0.223 60 R C -0.421 175.807 176.300 -0.119 0.000 1.250 60 R CA 0.205 56.226 56.100 -0.132 0.000 1.227 60 R CB -0.844 29.355 30.300 -0.168 0.000 1.109 60 R HN -0.116 nan 8.270 nan 0.000 0.499 61 L N 1.107 122.271 121.223 -0.098 0.000 2.416 61 L HA 0.518 4.858 4.340 0.000 0.000 0.262 61 L C -1.606 175.196 176.870 -0.113 0.000 1.093 61 L CA -2.046 52.741 54.840 -0.087 0.000 0.801 61 L CB -0.292 41.733 42.059 -0.058 0.000 1.191 61 L HN 0.245 nan 8.230 nan 0.000 0.459 62 P HA -0.200 nan 4.420 nan 0.000 0.228 62 P C -0.601 176.570 177.300 -0.215 0.000 1.027 62 P CA 0.523 63.521 63.100 -0.171 0.000 0.766 62 P CB 0.011 31.581 31.700 -0.217 0.000 0.556 63 K N 4.184 124.483 120.400 -0.169 0.000 2.992 63 K HA 0.262 4.582 4.320 0.000 0.000 0.178 63 K C 0.430 177.047 176.600 0.028 0.000 1.122 63 K CA -0.613 55.602 56.287 -0.119 0.000 0.926 63 K CB 0.155 32.612 32.500 -0.071 0.000 1.121 63 K HN 0.263 nan 8.250 nan 0.000 0.610 64 F N 0.706 120.673 119.950 0.030 0.000 2.585 64 F HA -0.167 4.360 4.527 0.000 0.000 0.358 64 F C 1.778 177.677 175.800 0.164 0.000 1.068 64 F CA 0.295 58.338 58.000 0.072 0.000 1.301 64 F CB 0.422 39.460 39.000 0.064 0.000 0.964 64 F HN 0.479 nan 8.300 nan 0.000 0.608 65 G N 1.933 110.973 108.800 0.401 0.000 2.631 65 G HA2 0.412 4.372 3.960 0.000 0.000 0.271 65 G HA3 0.412 4.372 3.960 0.000 0.000 0.271 65 G C -1.126 174.066 174.900 0.487 0.000 1.302 65 G CA -0.125 45.217 45.100 0.405 0.000 1.002 65 G HN 0.779 nan 8.290 nan 0.000 0.519 66 F N -3.795 116.179 119.950 0.041 0.000 3.174 66 F HA 0.562 5.089 4.527 0.000 0.000 0.333 66 F C -0.089 175.723 175.800 0.020 0.000 1.090 66 F CA -0.229 57.789 58.000 0.031 0.000 0.853 66 F CB 0.930 39.958 39.000 0.046 0.000 1.463 66 F HN 0.793 nan 8.300 nan 0.000 0.451 67 T N -1.010 113.284 114.554 -0.433 0.000 3.482 67 T HA 0.589 4.939 4.350 0.000 0.000 0.195 67 T C -0.677 173.981 174.700 -0.070 0.000 0.940 67 T CA 0.801 62.661 62.100 -0.400 0.000 1.044 67 T CB -0.213 68.513 68.868 -0.238 0.000 1.209 67 T HN 1.706 nan 8.240 nan 0.000 0.318 68 S N 1.199 116.897 115.700 -0.004 0.000 2.681 68 S HA 0.073 4.543 4.470 0.000 0.000 0.510 68 S C -0.772 173.839 174.600 0.019 0.000 0.717 68 S CA -0.386 57.833 58.200 0.032 0.000 1.570 68 S CB -0.553 62.681 63.200 0.056 0.000 1.136 68 S HN 1.012 nan 8.310 nan 0.000 0.353 69 R N 1.756 122.274 120.500 0.030 0.000 2.488 69 R HA 0.185 4.525 4.340 0.000 0.000 0.317 69 R C 0.965 177.287 176.300 0.037 0.000 0.941 69 R CA 0.384 56.505 56.100 0.035 0.000 1.076 69 R CB -0.076 30.250 30.300 0.043 0.000 0.917 69 R HN 0.629 nan 8.270 nan 0.000 0.407 70 K N 2.857 123.279 120.400 0.037 0.000 2.486 70 K HA 0.065 4.385 4.320 0.000 0.000 0.194 70 K C 0.349 176.973 176.600 0.040 0.000 1.033 70 K CA 0.594 56.901 56.287 0.033 0.000 1.004 70 K CB 0.357 32.874 32.500 0.028 0.000 0.798 70 K HN 0.637 nan 8.250 nan 0.000 0.495 71 A N 0.908 123.768 122.820 0.067 0.000 2.540 71 A HA 0.417 4.737 4.320 0.000 0.000 0.239 71 A C 1.560 179.161 177.584 0.029 0.000 1.061 71 A CA 0.308 52.393 52.037 0.080 0.000 0.758 71 A CB 0.053 19.133 19.000 0.134 0.000 0.991 71 A HN 0.467 nan 8.150 nan 0.000 0.502 72 A N 2.278 125.090 122.820 -0.014 0.000 1.884 72 A HA -0.057 4.263 4.320 0.000 0.000 0.219 72 A C 1.611 179.197 177.584 0.004 0.000 1.197 72 A CA 2.443 54.469 52.037 -0.019 0.000 0.637 72 A CB -0.300 18.671 19.000 -0.049 0.000 0.827 72 A HN 1.486 nan 8.150 nan 0.000 0.450 73 I N -5.072 115.506 120.570 0.013 0.000 4.818 73 I HA -0.076 4.094 4.170 0.000 0.000 0.403 73 I C -0.440 175.702 176.117 0.041 0.000 0.873 73 I CA 0.768 62.084 61.300 0.026 0.000 1.509 73 I CB 0.260 38.269 38.000 0.016 0.000 2.852 73 I HN 0.194 nan 8.210 nan 0.000 0.867 74 T N 1.979 116.556 114.554 0.039 0.000 3.506 74 T HA -0.182 4.168 4.350 0.000 0.000 0.407 74 T C 0.503 175.237 174.700 0.057 0.000 0.766 74 T CA 0.579 62.723 62.100 0.074 0.000 2.070 74 T CB -1.714 67.251 68.868 0.161 0.000 1.712 74 T HN 0.701 nan 8.240 nan 0.000 0.692 75 A N 1.379 124.217 122.820 0.030 0.000 2.547 75 A HA 0.371 4.691 4.320 0.000 0.000 0.233 75 A C 0.699 178.305 177.584 0.035 0.000 1.067 75 A CA 0.028 52.081 52.037 0.026 0.000 0.763 75 A CB 0.254 19.262 19.000 0.014 0.000 1.007 75 A HN 0.743 nan 8.150 nan 0.000 0.506 76 E N 0.756 120.974 120.200 0.030 0.000 2.371 76 E HA 0.345 4.695 4.350 0.000 0.000 0.257 76 E C 0.590 177.206 176.600 0.026 0.000 1.134 76 E CA -0.364 56.055 56.400 0.031 0.000 0.919 76 E CB 0.703 30.417 29.700 0.024 0.000 1.025 76 E HN 0.583 nan 8.360 nan 0.000 0.438 77 I N 0.097 120.682 120.570 0.025 0.000 4.809 77 I HA -0.029 4.141 4.170 0.000 0.000 0.209 77 I C 0.762 176.889 176.117 0.015 0.000 0.969 77 I CA 0.568 61.880 61.300 0.019 0.000 1.498 77 I CB 0.072 38.085 38.000 0.021 0.000 1.359 77 I HN 0.545 nan 8.210 nan 0.000 0.433 78 R N -0.725 119.783 120.500 0.013 0.000 3.591 78 R HA 0.375 4.715 4.340 0.000 0.000 0.246 78 R C -0.763 175.543 176.300 0.010 0.000 1.222 78 R CA -0.750 55.357 56.100 0.011 0.000 0.940 78 R CB -0.520 29.785 30.300 0.009 0.000 1.529 78 R HN -0.065 nan 8.270 nan 0.000 0.441 79 L N 1.898 123.126 121.223 0.008 0.000 3.053 79 L HA 0.174 4.514 4.340 0.000 0.000 0.244 79 L C 0.161 177.035 176.870 0.006 0.000 1.430 79 L CA 1.055 55.899 54.840 0.007 0.000 1.143 79 L CB -1.024 41.039 42.059 0.006 0.000 1.539 79 L HN 0.800 nan 8.230 nan 0.000 0.442 80 S N -0.648 115.057 115.700 0.007 0.000 3.581 80 S HA -0.252 4.218 4.470 0.000 0.000 0.354 80 S C 1.184 175.787 174.600 0.006 0.000 1.059 80 S CA 1.044 59.248 58.200 0.006 0.000 1.060 80 S CB -0.771 62.432 63.200 0.006 0.000 0.908 80 S HN 0.752 nan 8.310 nan 0.000 0.475 81 D N 0.469 120.873 120.400 0.006 0.000 2.216 81 D HA 0.164 4.804 4.640 0.000 0.000 0.208 81 D C 0.812 177.115 176.300 0.005 0.000 0.960 81 D CA -0.103 53.900 54.000 0.005 0.000 0.861 81 D CB 0.016 40.819 40.800 0.005 0.000 0.985 81 D HN 0.388 nan 8.370 nan 0.000 0.493 82 L N 1.162 122.389 121.223 0.006 0.000 3.187 82 L HA -0.119 4.221 4.340 0.000 0.000 0.348 82 L C 0.336 177.210 176.870 0.005 0.000 1.142 82 L CA 0.939 55.783 54.840 0.006 0.000 0.826 82 L CB -1.756 40.308 42.059 0.008 0.000 1.209 82 L HN 0.369 nan 8.230 nan 0.000 0.589 83 A N 4.748 127.571 122.820 0.005 0.000 2.435 83 A HA -0.024 4.296 4.320 0.000 0.000 0.686 83 A C 0.668 178.255 177.584 0.004 0.000 0.138 83 A CA 0.207 52.247 52.037 0.004 0.000 0.024 83 A CB -0.383 18.619 19.000 0.004 0.000 3.974 83 A HN 0.852 nan 8.150 nan 0.000 0.548 84 K N -1.072 119.330 120.400 0.003 0.000 3.269 84 K HA -0.059 4.261 4.320 0.000 0.000 0.269 84 K C 0.178 176.780 176.600 0.003 0.000 1.234 84 K CA 1.472 57.760 56.287 0.003 0.000 0.802 84 K CB -2.077 30.425 32.500 0.003 0.000 1.416 84 K HN 2.530 nan 8.250 nan 0.000 0.525 85 V N -1.260 118.656 119.914 0.003 0.000 6.034 85 V HA -0.078 4.042 4.120 0.000 0.000 0.972 85 V C -0.097 175.999 176.094 0.003 0.000 2.689 85 V CA 1.014 63.316 62.300 0.002 0.000 5.048 85 V CB -0.484 31.340 31.823 0.002 0.000 0.115 85 V HN 0.400 nan 8.190 nan 0.000 0.682 86 E N 0.358 120.559 120.200 0.003 0.000 2.693 86 E HA 0.486 4.836 4.350 0.000 0.000 0.214 86 E C 1.370 177.972 176.600 0.003 0.000 0.990 86 E CA 0.297 56.699 56.400 0.004 0.000 1.047 86 E CB 1.058 30.760 29.700 0.004 0.000 1.039 86 E HN 1.169 nan 8.360 nan 0.000 0.475 87 G N 1.351 110.153 108.800 0.003 0.000 2.184 87 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 87 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 87 G C 1.005 175.906 174.900 0.002 0.000 0.975 87 G CA 0.327 45.428 45.100 0.002 0.000 0.642 87 G HN 0.686 nan 8.290 nan 0.000 0.536 88 G N -1.689 107.113 108.800 0.003 0.000 2.361 88 G HA2 -0.008 3.952 3.960 0.000 0.000 0.294 88 G HA3 -0.008 3.952 3.960 0.000 0.000 0.294 88 G C 0.986 175.888 174.900 0.003 0.000 1.004 88 G CA 1.513 46.615 45.100 0.003 0.000 0.870 88 G HN 1.940 nan 8.290 nan 0.000 0.510 89 V N -0.294 119.622 119.914 0.003 0.000 3.398 89 V HA 0.294 4.414 4.120 0.000 0.000 0.298 89 V C 1.195 177.292 176.094 0.004 0.000 1.496 89 V CA 0.878 63.180 62.300 0.003 0.000 1.044 89 V CB 0.456 32.281 31.823 0.003 0.000 0.880 89 V HN 1.294 nan 8.190 nan 0.000 0.443 90 V N 2.785 122.701 119.914 0.005 0.000 4.828 90 V HA -0.181 3.939 4.120 0.000 0.000 0.429 90 V C 0.686 176.784 176.094 0.007 0.000 0.686 90 V CA 1.836 64.139 62.300 0.006 0.000 1.653 90 V CB -1.354 30.472 31.823 0.005 0.000 1.964 90 V HN 0.869 nan 8.190 nan 0.000 0.484 91 D N 3.102 123.507 120.400 0.008 0.000 2.034 91 D HA 0.030 4.670 4.640 0.000 0.000 0.239 91 D C 0.246 176.553 176.300 0.012 0.000 1.437 91 D CA 0.469 54.475 54.000 0.010 0.000 1.115 91 D CB 0.204 41.009 40.800 0.009 0.000 2.733 91 D HN 0.877 nan 8.370 nan 0.000 0.258 92 L N 1.122 122.351 121.223 0.010 0.000 1.997 92 L HA -0.137 4.203 4.340 0.000 0.000 0.543 92 L C -0.706 176.169 176.870 0.009 0.000 1.001 92 L CA 0.454 55.300 54.840 0.010 0.000 1.210 92 L CB -0.626 41.441 42.059 0.012 0.000 1.886 92 L HN 0.346 nan 8.230 nan 0.000 0.996 93 N N 0.213 118.915 118.700 0.004 0.000 2.765 93 N HA 0.253 4.993 4.740 0.000 0.000 0.256 93 N C 0.532 176.040 175.510 -0.004 0.000 0.985 93 N CA 0.667 53.717 53.050 -0.000 0.000 0.980 93 N CB 0.870 39.356 38.487 -0.001 0.000 1.701 93 N HN 0.704 nan 8.380 nan 0.000 0.683 94 T N -1.522 113.030 114.554 -0.003 0.000 3.822 94 T HA 0.144 4.494 4.350 0.000 0.000 0.318 94 T C -1.246 173.452 174.700 -0.003 0.000 0.894 94 T CA -0.193 61.904 62.100 -0.005 0.000 1.147 94 T CB -0.774 68.089 68.868 -0.009 0.000 1.088 94 T HN -0.058 nan 8.240 nan 0.000 0.529 95 L N 3.412 124.633 121.223 -0.003 0.000 2.752 95 L HA 0.369 4.709 4.340 0.000 0.000 0.251 95 L C -0.252 176.618 176.870 -0.001 0.000 1.436 95 L CA 0.711 55.550 54.840 -0.002 0.000 1.181 95 L CB -1.147 40.911 42.059 -0.002 0.000 1.414 95 L HN 0.099 nan 8.230 nan 0.000 0.448 96 K N -0.317 120.083 120.400 -0.001 0.000 2.328 96 K HA 0.785 5.105 4.320 0.000 0.000 0.246 96 K C 0.579 177.179 176.600 0.000 0.000 0.955 96 K CA 0.010 56.297 56.287 0.000 0.000 0.817 96 K CB 1.949 34.450 32.500 0.001 0.000 1.208 96 K HN 0.050 nan 8.250 nan 0.000 0.432 97 A N 0.945 123.765 122.820 0.001 0.000 1.997 97 A HA 0.286 4.606 4.320 0.000 0.000 0.214 97 A C 1.880 179.465 177.584 0.001 0.000 1.458 97 A CA 0.964 53.002 52.037 0.001 0.000 0.692 97 A CB -1.029 17.971 19.000 0.001 0.000 1.145 97 A HN 0.658 nan 8.150 nan 0.000 0.515 98 A N -0.488 122.333 122.820 0.002 0.000 1.877 98 A HA -0.030 4.290 4.320 0.000 0.000 0.216 98 A C 0.910 178.495 177.584 0.003 0.000 1.186 98 A CA 1.292 53.330 52.037 0.002 0.000 0.620 98 A CB -0.280 18.721 19.000 0.002 0.000 0.822 98 A HN 0.469 nan 8.150 nan 0.000 0.443 99 N N -0.874 117.827 118.700 0.003 0.000 2.410 99 N HA 0.538 5.278 4.740 0.000 0.000 0.287 99 N C -1.789 173.723 175.510 0.004 0.000 1.044 99 N CA -0.190 52.863 53.050 0.004 0.000 0.881 99 N CB 1.919 40.409 38.487 0.005 0.000 1.405 99 N HN 0.403 nan 8.380 nan 0.000 0.490 100 I N 2.031 122.603 120.570 0.003 0.000 2.730 100 I HA 0.312 4.482 4.170 0.000 0.000 0.298 100 I C 0.392 176.510 176.117 0.002 0.000 1.089 100 I CA -0.599 60.702 61.300 0.002 0.000 1.041 100 I CB 2.140 40.140 38.000 0.000 0.000 1.235 100 I HN 0.330 nan 8.210 nan 0.000 0.423 101 I N 5.000 125.571 120.570 0.001 0.000 2.617 101 I HA 0.305 4.475 4.170 0.000 0.000 0.256 101 I C 0.788 176.902 176.117 -0.004 0.000 1.167 101 I CA 1.156 62.456 61.300 0.000 0.000 1.469 101 I CB -0.420 37.580 38.000 -0.000 0.000 1.098 101 I HN 0.825 nan 8.210 nan 0.000 0.436 102 G N 1.949 110.745 108.800 -0.006 0.000 3.450 102 G HA2 -0.162 3.798 3.960 0.000 0.000 0.668 102 G HA3 -0.162 3.798 3.960 0.000 0.000 0.668 102 G C -0.357 174.534 174.900 -0.015 0.000 0.941 102 G CA -0.509 44.586 45.100 -0.008 0.000 0.766 102 G HN 0.099 nan 8.290 nan 0.000 0.451 103 I N 3.579 124.140 120.570 -0.016 0.000 2.321 103 I HA 0.404 4.574 4.170 0.000 0.000 0.291 103 I C 1.152 177.252 176.117 -0.028 0.000 0.998 103 I CA 0.054 61.340 61.300 -0.023 0.000 1.227 103 I CB 1.341 39.328 38.000 -0.022 0.000 1.368 103 I HN 0.855 nan 8.210 nan 0.000 0.466 104 Q N 7.074 126.850 119.800 -0.040 0.000 1.752 104 Q HA 0.160 4.500 4.340 0.000 0.000 0.169 104 Q C -0.146 175.809 176.000 -0.076 0.000 0.747 104 Q CA -0.191 55.583 55.803 -0.048 0.000 0.814 104 Q CB 0.804 29.519 28.738 -0.039 0.000 1.218 104 Q HN 0.521 nan 8.270 nan 0.000 0.384 105 I N 0.920 121.438 120.570 -0.087 0.000 2.562 105 I HA 0.288 4.458 4.170 0.000 0.000 0.301 105 I C 1.375 177.358 176.117 -0.224 0.000 1.003 105 I CA -0.439 60.775 61.300 -0.145 0.000 1.127 105 I CB 1.862 39.794 38.000 -0.113 0.000 1.304 105 I HN 0.173 nan 8.210 nan 0.000 0.446 106 E N 5.899 125.847 120.200 -0.420 0.000 2.035 106 E HA -0.181 4.169 4.350 0.000 0.000 0.204 106 E C -0.493 175.549 176.600 -0.930 0.000 1.025 106 E CA 1.620 57.482 56.400 -0.897 0.000 0.835 106 E CB -0.401 28.408 29.700 -1.485 0.000 0.764 106 E HN 0.666 nan 8.360 nan 0.000 0.457 107 F N -1.900 118.051 119.950 0.000 0.000 2.754 107 F HA 0.684 5.211 4.527 0.000 0.000 0.320 107 F C 0.550 176.350 175.800 0.001 0.000 1.156 107 F CA -0.591 57.409 58.000 0.000 0.000 0.950 107 F CB 1.170 40.169 39.000 -0.000 0.000 1.388 107 F HN 0.095 nan 8.300 nan 0.000 0.485 108 A N 0.036 122.985 122.820 0.216 0.000 1.962 108 A HA 0.588 4.908 4.320 0.000 0.000 0.202 108 A C -0.013 177.628 177.584 0.096 0.000 2.303 108 A CA 0.436 52.543 52.037 0.117 0.000 1.341 108 A CB -0.208 18.835 19.000 0.071 0.000 1.044 108 A HN 0.840 nan 8.150 nan 0.000 0.583 109 K N -0.180 120.261 120.400 0.068 0.000 6.595 109 K HA -0.064 4.256 4.320 0.000 0.000 0.817 109 K C -1.429 175.192 176.600 0.034 0.000 2.257 109 K CA 0.255 56.566 56.287 0.041 0.000 1.680 109 K CB -1.185 31.336 32.500 0.034 0.000 2.220 109 K HN 0.507 nan 8.250 nan 0.000 0.275 110 V N 5.912 125.840 119.914 0.024 0.000 2.630 110 V HA 0.549 4.669 4.120 0.000 0.000 0.305 110 V C 1.180 177.283 176.094 0.014 0.000 1.046 110 V CA -0.817 61.495 62.300 0.020 0.000 0.934 110 V CB 1.377 33.210 31.823 0.017 0.000 1.003 110 V HN 0.613 nan 8.190 nan 0.000 0.451 111 I N 2.530 123.108 120.570 0.013 0.000 3.653 111 I HA 0.645 4.815 4.170 0.000 0.000 0.268 111 I C -0.159 175.963 176.117 0.009 0.000 1.287 111 I CA -0.594 60.712 61.300 0.010 0.000 0.839 111 I CB 1.066 39.073 38.000 0.010 0.000 1.644 111 I HN 0.718 nan 8.210 nan 0.000 0.767 112 L N -1.184 120.043 121.223 0.007 0.000 2.341 112 L HA 0.918 5.258 4.340 0.000 0.000 0.267 112 L C -0.339 176.535 176.870 0.006 0.000 1.009 112 L CA -0.332 54.512 54.840 0.006 0.000 0.819 112 L CB 1.833 43.895 42.059 0.005 0.000 1.323 112 L HN 0.893 nan 8.230 nan 0.000 0.425 113 A N 2.200 125.023 122.820 0.006 0.000 1.567 113 A HA 0.694 5.014 4.320 0.000 0.000 0.151 113 A C 0.871 178.458 177.584 0.005 0.000 1.545 113 A CA 0.396 52.436 52.037 0.006 0.000 2.268 113 A CB -0.954 18.050 19.000 0.007 0.000 2.334 113 A HN 0.991 nan 8.150 nan 0.000 1.256 114 G N 0.038 108.841 108.800 0.005 0.000 2.467 114 G HA2 0.392 4.352 3.960 0.000 0.000 0.243 114 G HA3 0.392 4.352 3.960 0.000 0.000 0.243 114 G C -0.187 174.716 174.900 0.004 0.000 1.521 114 G CA 0.310 45.413 45.100 0.004 0.000 1.055 114 G HN 0.437 nan 8.290 nan 0.000 0.553 115 E N -0.373 119.829 120.200 0.004 0.000 2.290 115 E HA 0.346 4.696 4.350 0.000 0.000 0.277 115 E C 0.722 177.324 176.600 0.004 0.000 1.035 115 E CA -0.233 56.169 56.400 0.003 0.000 0.873 115 E CB 0.939 30.641 29.700 0.003 0.000 1.029 115 E HN 0.296 nan 8.360 nan 0.000 0.419 116 V N 2.072 121.988 119.914 0.003 0.000 3.653 116 V HA 0.321 4.441 4.120 0.000 0.000 0.282 116 V C 1.523 177.619 176.094 0.003 0.000 0.993 116 V CA -0.185 62.117 62.300 0.004 0.000 0.986 116 V CB 0.158 31.983 31.823 0.003 0.000 1.249 116 V HN 0.885 nan 8.190 nan 0.000 0.423 117 T N -1.323 113.233 114.554 0.003 0.000 3.783 117 T HA 0.095 4.445 4.350 0.000 0.000 0.438 117 T C 0.884 175.586 174.700 0.003 0.000 1.119 117 T CA 1.612 63.714 62.100 0.003 0.000 1.099 117 T CB 0.378 69.248 68.868 0.003 0.000 1.429 117 T HN 1.537 nan 8.240 nan 0.000 0.503 118 T N -1.329 113.227 114.554 0.003 0.000 3.661 118 T HA 0.294 4.644 4.350 0.000 0.000 0.287 118 T C -2.982 171.719 174.700 0.002 0.000 0.892 118 T CA -0.024 62.077 62.100 0.002 0.000 0.775 118 T CB -0.380 68.489 68.868 0.002 0.000 1.216 118 T HN 0.777 nan 8.240 nan 0.000 0.850 119 P HA 0.725 nan 4.420 nan 0.000 0.379 119 P C -2.030 175.272 177.300 0.003 0.000 1.503 119 P CA -0.562 62.539 63.100 0.003 0.000 1.445 119 P CB 2.827 34.529 31.700 0.002 0.000 2.698 120 V N 1.244 121.160 119.914 0.003 0.000 3.678 120 V HA 0.151 4.271 4.120 0.000 0.000 0.238 120 V C -0.860 175.237 176.094 0.004 0.000 1.328 120 V CA -0.187 62.115 62.300 0.004 0.000 1.037 120 V CB 0.902 32.728 31.823 0.004 0.000 0.979 120 V HN 0.644 nan 8.190 nan 0.000 0.487 121 T N 4.630 119.187 114.554 0.004 0.000 4.098 121 T HA 0.283 4.633 4.350 0.000 0.000 0.291 121 T C 0.285 174.988 174.700 0.006 0.000 1.440 121 T CA -0.042 62.061 62.100 0.005 0.000 1.164 121 T CB -0.208 68.663 68.868 0.005 0.000 1.313 121 T HN 0.915 nan 8.240 nan 0.000 0.951 122 V N 2.145 122.063 119.914 0.006 0.000 2.509 122 V HA 0.221 4.341 4.120 0.000 0.000 0.297 122 V C 0.723 176.822 176.094 0.009 0.000 1.014 122 V CA -0.213 62.092 62.300 0.007 0.000 1.127 122 V CB -0.550 31.278 31.823 0.007 0.000 0.925 122 V HN 0.631 nan 8.190 nan 0.000 0.480 123 R N 2.794 123.300 120.500 0.011 0.000 3.474 123 R HA 0.810 5.150 4.340 0.000 0.000 0.224 123 R C 1.037 177.348 176.300 0.018 0.000 1.554 123 R CA -0.546 55.562 56.100 0.014 0.000 0.952 123 R CB 0.630 30.939 30.300 0.014 0.000 1.691 123 R HN 0.951 nan 8.270 nan 0.000 0.512 124 G N 0.404 109.217 108.800 0.023 0.000 2.148 124 G HA2 -0.182 3.778 3.960 0.000 0.000 0.203 124 G HA3 -0.182 3.778 3.960 0.000 0.000 0.203 124 G C 0.386 175.311 174.900 0.042 0.000 0.993 124 G CA 0.056 45.174 45.100 0.031 0.000 0.661 124 G HN 0.501 nan 8.290 nan 0.000 0.518 125 L N -2.691 118.554 121.223 0.036 0.000 5.249 125 L HA -0.366 3.974 4.340 0.000 0.000 0.053 125 L C 1.505 178.391 176.870 0.026 0.000 3.314 125 L CA 2.949 57.811 54.840 0.036 0.000 1.313 125 L CB -1.452 40.645 42.059 0.064 0.000 3.104 125 L HN 2.085 nan 8.230 nan 0.000 1.002 126 R N -0.326 120.192 120.500 0.030 0.000 3.360 126 R HA -0.011 4.329 4.340 0.000 0.000 0.648 126 R C -0.414 175.890 176.300 0.007 0.000 0.241 126 R CA 1.924 58.036 56.100 0.020 0.000 1.988 126 R CB -1.421 28.897 30.300 0.030 0.000 0.834 126 R HN 1.342 nan 8.270 nan 0.000 0.634 127 V N -6.020 113.897 119.914 0.006 0.000 3.446 127 V HA 0.875 4.995 4.120 0.000 0.000 0.315 127 V C 0.087 176.183 176.094 0.002 0.000 1.645 127 V CA 0.267 62.568 62.300 0.001 0.000 0.937 127 V CB 0.618 32.437 31.823 -0.006 0.000 0.999 127 V HN 2.420 nan 8.190 nan 0.000 0.484 128 T N -2.741 111.813 114.554 -0.001 0.000 0.545 128 T HA -0.122 4.228 4.350 0.000 0.000 0.774 128 T C 0.158 174.858 174.700 -0.000 0.000 0.992 128 T CA 0.435 62.535 62.100 -0.000 0.000 4.076 128 T CB -0.737 68.133 68.868 0.002 0.000 2.303 128 T HN 1.403 nan 8.240 nan 0.000 0.398 129 K N 1.011 121.410 120.400 -0.001 0.000 2.148 129 K HA -0.021 4.299 4.320 0.000 0.000 0.204 129 K C 2.438 179.039 176.600 0.001 0.000 1.050 129 K CA 1.932 58.218 56.287 -0.001 0.000 0.942 129 K CB -1.045 31.454 32.500 -0.001 0.000 0.724 129 K HN 0.804 nan 8.250 nan 0.000 0.446 130 G N 0.610 109.411 108.800 0.001 0.000 2.442 130 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 130 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 130 G C 1.471 176.372 174.900 0.003 0.000 1.141 130 G CA 1.063 46.164 45.100 0.003 0.000 0.763 130 G HN 0.444 nan 8.290 nan 0.000 0.554 131 A N 0.625 123.447 122.820 0.003 0.000 1.831 131 A HA 0.150 4.470 4.320 0.000 0.000 0.213 131 A C 2.282 179.867 177.584 0.003 0.000 1.223 131 A CA 1.570 53.609 52.037 0.004 0.000 0.604 131 A CB -0.620 18.383 19.000 0.005 0.000 0.878 131 A HN 0.272 nan 8.150 nan 0.000 0.450 132 R N -0.159 120.342 120.500 0.002 0.000 2.174 132 R HA -0.193 4.147 4.340 0.000 0.000 0.253 132 R C 1.620 177.921 176.300 0.001 0.000 1.165 132 R CA 1.748 57.849 56.100 0.001 0.000 0.984 132 R CB -0.302 29.997 30.300 -0.000 0.000 0.873 132 R HN 0.452 nan 8.270 nan 0.000 0.456 133 A N -1.438 121.383 122.820 0.001 0.000 2.348 133 A HA 0.415 4.735 4.320 0.000 0.000 0.224 133 A C 1.353 178.938 177.584 0.002 0.000 1.227 133 A CA 0.467 52.505 52.037 0.001 0.000 0.885 133 A CB 0.449 19.449 19.000 0.001 0.000 0.933 133 A HN 0.457 nan 8.150 nan 0.000 0.506 134 A N -0.418 122.403 122.820 0.002 0.000 2.009 134 A HA 0.348 4.668 4.320 0.000 0.000 0.197 134 A C 1.540 179.125 177.584 0.003 0.000 1.471 134 A CA 0.519 52.558 52.037 0.002 0.000 0.973 134 A CB -0.130 18.872 19.000 0.003 0.000 1.020 134 A HN 0.313 nan 8.150 nan 0.000 0.476 135 I N 1.354 121.925 120.570 0.003 0.000 3.111 135 I HA -0.120 4.050 4.170 0.000 0.000 0.272 135 I C 1.851 177.969 176.117 0.003 0.000 1.268 135 I CA 1.166 62.468 61.300 0.004 0.000 1.467 135 I CB -0.365 37.637 38.000 0.004 0.000 1.087 135 I HN 0.560 nan 8.210 nan 0.000 0.467 136 E N 2.309 122.510 120.200 0.002 0.000 2.501 136 E HA -0.141 4.209 4.350 0.000 0.000 0.203 136 E C 1.861 178.463 176.600 0.002 0.000 1.072 136 E CA 0.842 57.243 56.400 0.002 0.000 0.885 136 E CB -0.163 29.538 29.700 0.001 0.000 0.813 136 E HN 0.497 nan 8.360 nan 0.000 0.556 137 A N 0.741 123.562 122.820 0.002 0.000 2.209 137 A HA 0.394 4.714 4.320 0.000 0.000 0.212 137 A C 0.997 178.582 177.584 0.002 0.000 1.158 137 A CA 0.734 52.772 52.037 0.002 0.000 0.742 137 A CB -0.032 18.970 19.000 0.002 0.000 0.790 137 A HN 0.474 nan 8.150 nan 0.000 0.472 138 A N -3.219 119.602 122.820 0.002 0.000 2.608 138 A HA 0.554 4.874 4.320 0.000 0.000 0.292 138 A C 0.585 178.171 177.584 0.003 0.000 1.066 138 A CA 0.017 52.055 52.037 0.002 0.000 0.676 138 A CB -0.397 18.604 19.000 0.002 0.000 1.277 138 A HN 1.801 nan 8.150 nan 0.000 0.413 139 G N 0.689 109.491 108.800 0.003 0.000 2.196 139 G HA2 0.134 4.094 3.960 0.000 0.000 0.261 139 G HA3 0.134 4.094 3.960 0.000 0.000 0.261 139 G C 1.279 176.181 174.900 0.003 0.000 0.832 139 G CA 1.278 46.380 45.100 0.003 0.000 1.246 139 G HN 2.210 nan 8.290 nan 0.000 0.383 140 G N 1.121 109.923 108.800 0.003 0.000 2.900 140 G HA2 -0.073 3.887 3.960 0.000 0.000 0.212 140 G HA3 -0.073 3.887 3.960 0.000 0.000 0.212 140 G C 0.892 175.794 174.900 0.004 0.000 1.359 140 G CA 1.272 46.373 45.100 0.003 0.000 0.800 140 G HN 1.462 nan 8.290 nan 0.000 0.680 141 K N -1.186 119.216 120.400 0.004 0.000 7.154 141 K HA -0.193 4.127 4.320 0.000 0.000 0.575 141 K C 0.776 177.379 176.600 0.006 0.000 2.583 141 K CA 1.379 57.669 56.287 0.005 0.000 2.027 141 K CB -0.279 32.224 32.500 0.006 0.000 2.075 141 K HN 0.772 nan 8.250 nan 0.000 0.267 142 I N -1.606 118.968 120.570 0.006 0.000 4.578 142 I HA 0.151 4.321 4.170 0.000 0.000 0.296 142 I C 0.367 176.490 176.117 0.010 0.000 1.136 142 I CA 0.034 61.338 61.300 0.007 0.000 1.344 142 I CB -0.283 37.718 38.000 0.003 0.000 1.712 142 I HN 0.898 nan 8.210 nan 0.000 0.460 143 E N 3.884 124.089 120.200 0.008 0.000 7.265 143 E HA -0.289 4.061 4.350 0.000 0.000 0.164 143 E C -1.005 175.602 176.600 0.012 0.000 1.481 143 E CA 1.745 58.151 56.400 0.010 0.000 2.570 143 E CB -1.139 28.569 29.700 0.012 0.000 1.722 143 E HN 0.785 nan 8.360 nan 0.000 0.432 144 E N 0.000 120.209 120.200 0.015 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.412 56.400 0.020 0.000 0.976 144 E CB 0.000 29.706 29.700 0.009 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440