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 1vor_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGTKIG MTQIWKNDRA IPVTVVLAGP CPIVQRKTAQ TDGYEAVQIG DATA SEQUENCE YAPKAERKVN KPMQGHFAKA GVAPTRILRE FRGFAPDGDS VNVDIFAEGE DATA SEQUENCE KIDATGTSKG KGTQGVMKRW NFAGGPASHG SKKWHRRPGS IGQRKTPGRV DATA SEQUENCE YKGKRMAGHM GMERVTVQNL EVVEIRAGEN LILVKGAIPG ANGGLVVLRS DATA SEQUENCE AAKAS 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 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N 1.590 121.874 120.400 -0.193 0.000 1.828 2 K HA 0.897 5.217 4.320 -0.000 0.000 0.268 2 K C 0.769 177.294 176.600 -0.125 0.000 0.973 2 K CA 0.385 56.535 56.287 -0.228 0.000 1.093 2 K CB -0.444 31.745 32.500 -0.517 0.000 2.798 2 K HN 0.314 nan 8.250 nan 0.000 1.015 3 G N 0.673 109.409 108.800 -0.107 0.000 3.014 3 G HA2 0.146 4.106 3.960 -0.000 0.000 0.239 3 G HA3 0.146 4.106 3.960 -0.000 0.000 0.239 3 G C -0.527 174.366 174.900 -0.012 0.000 1.249 3 G CA 0.390 45.474 45.100 -0.027 0.000 0.867 3 G HN 0.542 nan 8.290 nan 0.000 0.607 4 I N -0.013 120.563 120.570 0.011 0.000 2.654 4 I HA 0.580 4.750 4.170 -0.000 0.000 0.282 4 I C -1.391 174.741 176.117 0.025 0.000 1.258 4 I CA -0.582 60.724 61.300 0.011 0.000 1.088 4 I CB 0.613 38.617 38.000 0.006 0.000 1.316 4 I HN 0.487 nan 8.210 nan 0.000 0.448 5 L N 5.996 127.233 121.223 0.023 0.000 2.591 5 L HA 0.586 4.926 4.340 -0.000 0.000 0.257 5 L C 0.355 177.233 176.870 0.013 0.000 0.935 5 L CA -0.508 54.353 54.840 0.036 0.000 0.873 5 L CB 2.074 44.189 42.059 0.092 0.000 1.397 5 L HN 0.705 nan 8.230 nan 0.000 0.414 6 G N 1.895 110.668 108.800 -0.045 0.000 2.855 6 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.289 6 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.289 6 G C 0.578 175.467 174.900 -0.019 0.000 0.364 6 G CA 0.597 45.634 45.100 -0.105 0.000 1.168 6 G HN 0.709 nan 8.290 nan 0.000 0.195 7 T N 2.260 116.792 114.554 -0.036 0.000 4.399 7 T HA 0.114 4.464 4.350 -0.000 0.000 0.207 7 T C 0.945 175.650 174.700 0.008 0.000 0.948 7 T CA 1.143 63.237 62.100 -0.011 0.000 2.140 7 T CB -0.202 68.653 68.868 -0.020 0.000 1.283 7 T HN 1.058 nan 8.240 nan 0.000 0.301 8 K N 0.688 121.090 120.400 0.004 0.000 7.036 8 K HA -0.131 4.189 4.320 -0.000 0.000 0.759 8 K C -0.925 175.687 176.600 0.019 0.000 2.417 8 K CA 0.258 56.554 56.287 0.016 0.000 1.750 8 K CB -1.748 30.773 32.500 0.034 0.000 1.984 8 K HN 0.546 nan 8.250 nan 0.000 0.300 9 I N 0.330 120.907 120.570 0.013 0.000 8.905 9 I HA -0.090 4.080 4.170 -0.000 0.000 0.126 9 I C 0.751 176.872 176.117 0.007 0.000 1.862 9 I CA 1.801 63.107 61.300 0.011 0.000 2.041 9 I CB -1.640 36.369 38.000 0.016 0.000 3.915 9 I HN 0.949 nan 8.210 nan 0.000 0.170 10 G N 4.099 112.901 108.800 0.003 0.000 2.766 10 G HA2 1.001 4.961 3.960 -0.000 0.000 0.288 10 G HA3 1.001 4.961 3.960 -0.000 0.000 0.288 10 G C -1.160 173.740 174.900 -0.001 0.000 1.408 10 G CA -0.212 44.887 45.100 -0.002 0.000 0.852 10 G HN 0.906 nan 8.290 nan 0.000 0.487 11 M N -1.192 118.405 119.600 -0.004 0.000 3.231 11 M HA 0.532 5.012 4.480 -0.000 0.000 0.282 11 M C -1.289 175.008 176.300 -0.005 0.000 1.126 11 M CA -0.394 54.905 55.300 -0.001 0.000 0.820 11 M CB 1.153 33.755 32.600 0.003 0.000 1.624 11 M HN 0.576 nan 8.290 nan 0.000 0.535 12 T N 2.139 116.693 114.554 0.001 0.000 2.829 12 T HA 0.776 5.126 4.350 -0.000 0.000 0.282 12 T C -1.012 173.695 174.700 0.011 0.000 0.990 12 T CA -0.576 61.526 62.100 0.003 0.000 1.028 12 T CB 1.065 69.940 68.868 0.010 0.000 0.951 12 T HN 0.405 nan 8.240 nan 0.000 0.460 13 Q N 1.694 121.502 119.800 0.014 0.000 2.389 13 Q HA 0.372 4.712 4.340 -0.000 0.000 0.277 13 Q C -0.457 175.585 176.000 0.069 0.000 1.082 13 Q CA -0.857 54.964 55.803 0.030 0.000 0.810 13 Q CB 2.722 31.470 28.738 0.015 0.000 1.374 13 Q HN 0.601 nan 8.270 nan 0.000 0.422 14 I N 1.778 122.397 120.570 0.083 0.000 2.948 14 I HA -0.114 4.056 4.170 -0.000 0.000 0.303 14 I C -0.948 175.305 176.117 0.227 0.000 1.224 14 I CA 1.132 62.506 61.300 0.123 0.000 1.442 14 I CB 0.140 38.190 38.000 0.084 0.000 1.328 14 I HN 0.687 nan 8.210 nan 0.000 0.578 15 W N 9.532 130.831 121.300 -0.001 0.000 2.728 15 W HA 0.346 5.006 4.660 -0.000 0.000 0.324 15 W C 0.397 176.915 176.519 -0.002 0.000 1.012 15 W CA -0.954 56.390 57.345 -0.002 0.000 1.279 15 W CB 0.438 29.898 29.460 -0.001 0.000 1.289 15 W HN 0.819 nan 8.180 nan 0.000 0.418 16 K N 2.854 123.203 120.400 -0.085 0.000 11.112 16 K HA -0.291 4.029 4.320 -0.000 0.000 0.520 16 K C -0.450 176.084 176.600 -0.110 0.000 0.409 16 K CA 2.385 58.545 56.287 -0.211 0.000 1.888 16 K CB -1.403 30.801 32.500 -0.493 0.000 0.791 16 K HN 0.510 nan 8.250 nan 0.000 1.246 17 N N 1.343 119.971 118.700 -0.122 0.000 2.700 17 N HA 0.245 4.985 4.740 -0.000 0.000 0.242 17 N C -1.409 174.074 175.510 -0.045 0.000 1.541 17 N CA 0.038 53.049 53.050 -0.064 0.000 0.764 17 N CB 1.188 39.630 38.487 -0.074 0.000 1.319 17 N HN 0.448 nan 8.380 nan 0.000 0.518 18 D N -0.518 119.883 120.400 0.002 0.000 4.461 18 D HA 0.350 4.990 4.640 -0.000 0.000 0.353 18 D C 0.302 176.647 176.300 0.075 0.000 1.668 18 D CA -0.112 53.908 54.000 0.033 0.000 0.985 18 D CB 0.843 41.666 40.800 0.038 0.000 1.496 18 D HN 0.037 nan 8.370 nan 0.000 0.647 19 R N -0.249 120.315 120.500 0.106 0.000 2.769 19 R HA 0.601 4.941 4.340 -0.000 0.000 0.191 19 R C 0.880 177.259 176.300 0.131 0.000 0.881 19 R CA 0.553 56.715 56.100 0.104 0.000 1.133 19 R CB 0.599 30.937 30.300 0.064 0.000 1.607 19 R HN 0.479 nan 8.270 nan 0.000 0.613 20 A N 1.520 124.432 122.820 0.153 0.000 5.813 20 A HA -0.297 4.023 4.320 -0.000 0.000 0.291 20 A C 0.894 178.513 177.584 0.057 0.000 1.970 20 A CA 1.335 53.458 52.037 0.144 0.000 0.717 20 A CB -1.454 17.673 19.000 0.212 0.000 1.222 20 A HN 0.120 nan 8.150 nan 0.000 0.377 21 I N -0.468 120.106 120.570 0.007 0.000 3.025 21 I HA 0.241 4.411 4.170 -0.000 0.000 0.236 21 I C -1.298 174.797 176.117 -0.037 0.000 1.063 21 I CA 0.882 62.168 61.300 -0.023 0.000 1.476 21 I CB -2.885 35.087 38.000 -0.047 0.000 1.331 21 I HN 0.612 nan 8.210 nan 0.000 0.457 22 P HA -0.151 nan 4.420 nan 0.000 0.299 22 P C -1.131 176.139 177.300 -0.050 0.000 1.968 22 P CA 0.487 63.543 63.100 -0.074 0.000 1.764 22 P CB 0.458 32.125 31.700 -0.054 0.000 0.239 23 V N -0.962 118.924 119.914 -0.047 0.000 3.216 23 V HA 0.766 4.886 4.120 -0.000 0.000 0.302 23 V C -0.163 175.917 176.094 -0.024 0.000 1.286 23 V CA -0.299 61.982 62.300 -0.031 0.000 1.048 23 V CB 2.784 34.586 31.823 -0.034 0.000 1.081 23 V HN 0.708 nan 8.190 nan 0.000 0.442 24 T N 0.885 115.432 114.554 -0.012 0.000 2.883 24 T HA 0.818 5.168 4.350 -0.000 0.000 0.296 24 T C -1.343 173.359 174.700 0.004 0.000 1.117 24 T CA -0.636 61.463 62.100 -0.003 0.000 1.006 24 T CB 2.187 71.056 68.868 0.003 0.000 1.191 24 T HN 0.819 nan 8.240 nan 0.000 0.508 25 V N 1.280 121.202 119.914 0.013 0.000 3.120 25 V HA 0.799 4.919 4.120 -0.000 0.000 0.303 25 V C -1.219 174.898 176.094 0.038 0.000 1.238 25 V CA -0.700 61.613 62.300 0.022 0.000 1.008 25 V CB 2.135 33.969 31.823 0.019 0.000 1.064 25 V HN 0.987 nan 8.190 nan 0.000 0.434 26 V N 4.723 124.671 119.914 0.056 0.000 2.975 26 V HA 0.943 5.063 4.120 -0.000 0.000 0.318 26 V C -0.740 175.419 176.094 0.108 0.000 1.077 26 V CA -0.433 61.915 62.300 0.080 0.000 1.000 26 V CB 1.665 33.551 31.823 0.105 0.000 1.066 26 V HN 1.678 nan 8.190 nan 0.000 0.452 27 L N -0.112 121.179 121.223 0.113 0.000 2.963 27 L HA 1.040 5.380 4.340 -0.000 0.000 0.273 27 L C -0.320 176.606 176.870 0.094 0.000 1.078 27 L CA -0.093 54.825 54.840 0.129 0.000 0.970 27 L CB 0.326 42.440 42.059 0.092 0.000 1.564 27 L HN 1.322 nan 8.230 nan 0.000 0.381 28 A N -0.825 122.050 122.820 0.092 0.000 1.563 28 A HA 0.772 5.092 4.320 -0.000 0.000 0.136 28 A C 0.609 178.223 177.584 0.050 0.000 1.513 28 A CA 0.723 52.787 52.037 0.045 0.000 2.423 28 A CB -0.211 18.787 19.000 -0.002 0.000 2.489 28 A HN 2.589 nan 8.150 nan 0.000 1.317 29 G N -0.101 108.738 108.800 0.064 0.000 2.409 29 G HA2 0.296 4.256 3.960 -0.000 0.000 0.231 29 G HA3 0.296 4.256 3.960 -0.000 0.000 0.231 29 G C -1.546 173.387 174.900 0.055 0.000 3.185 29 G CA 0.314 45.448 45.100 0.056 0.000 0.941 29 G HN 0.401 nan 8.290 nan 0.000 0.556 30 P HA -0.057 nan 4.420 nan 0.000 0.218 30 P C 1.000 178.330 177.300 0.051 0.000 1.146 30 P CA 1.226 64.371 63.100 0.075 0.000 0.813 30 P CB 0.294 32.045 31.700 0.086 0.000 0.778 31 C N -1.601 117.722 119.300 0.038 0.000 0.168 31 C HA -0.093 4.367 4.460 -0.000 0.000 0.017 31 C C -1.275 173.725 174.990 0.017 0.000 0.171 31 C CA -0.372 58.659 59.018 0.022 0.000 0.499 31 C CB -1.719 26.029 27.740 0.013 0.000 3.212 31 C HN 0.202 nan 8.230 nan 0.000 1.118 32 P HA -0.093 nan 4.420 nan 0.000 0.211 32 P C 1.518 178.817 177.300 -0.002 0.000 1.181 32 P CA 3.282 66.385 63.100 0.005 0.000 0.929 32 P CB 0.007 31.708 31.700 0.002 0.000 0.789 33 I N -5.232 115.327 120.570 -0.017 0.000 4.327 33 I HA -0.246 3.924 4.170 -0.000 0.000 0.074 33 I C 0.470 176.573 176.117 -0.024 0.000 0.569 33 I CA 1.707 62.987 61.300 -0.034 0.000 1.123 33 I CB -1.877 36.104 38.000 -0.031 0.000 1.000 33 I HN -0.061 nan 8.210 nan 0.000 0.171 34 V N -0.840 119.068 119.914 -0.010 0.000 2.581 34 V HA 0.848 4.968 4.120 -0.000 0.000 0.303 34 V C -0.335 175.751 176.094 -0.014 0.000 1.041 34 V CA -0.428 61.866 62.300 -0.009 0.000 0.907 34 V CB 1.896 33.719 31.823 -0.001 0.000 0.994 34 V HN 0.297 nan 8.190 nan 0.000 0.442 35 Q N 2.788 122.577 119.800 -0.019 0.000 2.406 35 Q HA 0.505 4.845 4.340 -0.000 0.000 0.244 35 Q C -0.602 175.377 176.000 -0.036 0.000 0.884 35 Q CA -0.611 55.176 55.803 -0.026 0.000 0.813 35 Q CB 2.791 31.518 28.738 -0.019 0.000 1.368 35 Q HN 0.899 nan 8.270 nan 0.000 0.439 36 R N 1.002 121.471 120.500 -0.052 0.000 2.138 36 R HA 0.516 4.856 4.340 -0.000 0.000 0.129 36 R C -0.305 175.940 176.300 -0.091 0.000 1.410 36 R CA 0.200 56.263 56.100 -0.062 0.000 1.523 36 R CB 0.684 30.947 30.300 -0.062 0.000 1.468 36 R HN 0.266 nan 8.270 nan 0.000 0.550 37 K N -1.648 118.682 120.400 -0.117 0.000 2.308 37 K HA 0.346 4.666 4.320 -0.000 0.000 0.268 37 K C -1.216 175.261 176.600 -0.205 0.000 0.992 37 K CA -0.571 55.616 56.287 -0.167 0.000 0.836 37 K CB 1.426 33.854 32.500 -0.120 0.000 1.507 37 K HN 0.456 nan 8.250 nan 0.000 0.394 38 T N 1.309 115.724 114.554 -0.230 0.000 2.929 38 T HA 0.652 5.002 4.350 -0.000 0.000 0.331 38 T C -1.034 173.592 174.700 -0.122 0.000 1.120 38 T CA -0.443 61.532 62.100 -0.208 0.000 0.973 38 T CB 0.241 68.947 68.868 -0.270 0.000 1.036 38 T HN 0.530 nan 8.240 nan 0.000 0.502 39 A N 3.478 126.241 122.820 -0.094 0.000 2.045 39 A HA 0.552 4.872 4.320 -0.000 0.000 0.298 39 A C -0.407 177.142 177.584 -0.058 0.000 1.052 39 A CA -0.930 51.069 52.037 -0.064 0.000 0.961 39 A CB 0.108 19.075 19.000 -0.057 0.000 1.350 39 A HN 0.524 nan 8.150 nan 0.000 0.352 40 Q N 0.104 119.874 119.800 -0.049 0.000 0.299 40 Q HA -0.086 4.254 4.340 -0.000 0.000 0.287 40 Q C 0.952 176.919 176.000 -0.055 0.000 1.090 40 Q CA 2.933 58.710 55.803 -0.043 0.000 0.220 40 Q CB -0.886 27.831 28.738 -0.035 0.000 5.642 40 Q HN 2.536 nan 8.270 nan 0.000 0.295 41 T N -2.293 112.233 114.554 -0.047 0.000 6.500 41 T HA -0.343 4.007 4.350 -0.000 0.000 0.302 41 T C 0.444 175.103 174.700 -0.069 0.000 1.706 41 T CA 1.921 63.989 62.100 -0.053 0.000 2.745 41 T CB -1.434 67.399 68.868 -0.059 0.000 2.168 41 T HN 0.938 nan 8.240 nan 0.000 1.110 42 D N 0.565 120.926 120.400 -0.064 0.000 3.927 42 D HA -0.172 4.468 4.640 -0.000 0.000 0.142 42 D C 1.400 177.647 176.300 -0.089 0.000 0.830 42 D CA 2.418 56.377 54.000 -0.069 0.000 1.091 42 D CB -1.552 39.210 40.800 -0.063 0.000 0.495 42 D HN 1.087 nan 8.370 nan 0.000 0.489 43 G N -1.583 107.158 108.800 -0.098 0.000 2.608 43 G HA2 0.254 4.214 3.960 -0.000 0.000 0.212 43 G HA3 0.254 4.214 3.960 -0.000 0.000 0.212 43 G C 0.716 175.558 174.900 -0.095 0.000 1.572 43 G CA 0.721 45.782 45.100 -0.066 0.000 1.064 43 G HN 0.369 nan 8.290 nan 0.000 0.556 44 Y N 0.037 120.190 120.300 -0.245 0.000 2.117 44 Y HA 0.172 4.722 4.550 -0.000 0.000 0.277 44 Y C 1.419 177.199 175.900 -0.200 0.000 1.104 44 Y CA 1.243 59.206 58.100 -0.228 0.000 1.089 44 Y CB -0.747 37.534 38.460 -0.299 0.000 0.999 44 Y HN 0.616 nan 8.280 nan 0.000 0.480 45 E N -1.946 118.218 120.200 -0.061 0.000 9.216 45 E HA 0.110 4.460 4.350 -0.000 0.000 0.459 45 E C -0.747 175.829 176.600 -0.039 0.000 1.406 45 E CA 0.777 57.129 56.400 -0.080 0.000 2.442 45 E CB -1.174 28.473 29.700 -0.089 0.000 1.033 45 E HN 0.573 nan 8.360 nan 0.000 0.376 46 A N -1.170 121.635 122.820 -0.025 0.000 2.490 46 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 46 A C -1.745 175.840 177.584 0.002 0.000 1.047 46 A CA -0.222 51.809 52.037 -0.010 0.000 0.632 46 A CB 1.538 20.536 19.000 -0.002 0.000 1.323 46 A HN 0.767 nan 8.150 nan 0.000 0.448 47 V N 2.302 122.220 119.914 0.007 0.000 2.532 47 V HA 0.344 4.464 4.120 -0.000 0.000 0.294 47 V C -0.620 175.486 176.094 0.021 0.000 1.036 47 V CA -0.748 61.561 62.300 0.015 0.000 0.876 47 V CB 1.519 33.350 31.823 0.014 0.000 1.012 47 V HN 0.845 nan 8.190 nan 0.000 0.432 48 Q N 3.673 123.488 119.800 0.025 0.000 2.432 48 Q HA 0.488 4.828 4.340 -0.000 0.000 0.264 48 Q C -0.246 175.778 176.000 0.040 0.000 1.035 48 Q CA 0.275 56.097 55.803 0.032 0.000 0.908 48 Q CB 2.041 30.798 28.738 0.031 0.000 1.280 48 Q HN 0.788 nan 8.270 nan 0.000 0.455 49 I N -0.697 119.904 120.570 0.052 0.000 2.651 49 I HA 0.423 4.593 4.170 -0.000 0.000 0.277 49 I C -1.255 174.915 176.117 0.089 0.000 1.290 49 I CA 0.207 61.547 61.300 0.067 0.000 1.120 49 I CB 0.630 38.667 38.000 0.060 0.000 1.373 49 I HN 0.674 nan 8.210 nan 0.000 0.452 50 G N 5.086 113.952 108.800 0.110 0.000 2.397 50 G HA2 0.090 4.050 3.960 -0.000 0.000 0.453 50 G HA3 0.090 4.050 3.960 -0.000 0.000 0.453 50 G C -1.794 173.230 174.900 0.208 0.000 1.579 50 G CA 0.139 45.321 45.100 0.136 0.000 0.906 50 G HN 0.885 nan 8.290 nan 0.000 0.675 51 Y N 0.895 121.215 120.300 0.034 0.000 3.054 51 Y HA 0.610 5.160 4.550 -0.000 0.000 0.134 51 Y C 0.524 176.438 175.900 0.024 0.000 0.934 51 Y CA 1.057 59.173 58.100 0.026 0.000 1.895 51 Y CB 0.188 38.661 38.460 0.022 0.000 1.298 51 Y HN 1.840 nan 8.280 nan 0.000 0.239 52 A N 2.034 124.862 122.820 0.013 0.000 2.771 52 A HA 0.644 4.964 4.320 -0.000 0.000 0.301 52 A C -3.153 174.469 177.584 0.063 0.000 1.194 52 A CA -0.370 51.618 52.037 -0.082 0.000 0.837 52 A CB 0.533 19.352 19.000 -0.302 0.000 1.438 52 A HN 0.282 nan 8.150 nan 0.000 0.436 53 P HA 0.632 nan 4.420 nan 0.000 0.346 53 P C -1.479 175.830 177.300 0.015 0.000 0.924 53 P CA -0.362 62.763 63.100 0.041 0.000 0.740 53 P CB 1.583 33.317 31.700 0.056 0.000 1.286 54 K N -0.564 119.842 120.400 0.011 0.000 3.098 54 K HA 0.544 4.864 4.320 -0.000 0.000 0.204 54 K C 0.112 176.707 176.600 -0.007 0.000 1.210 54 K CA -0.204 56.081 56.287 -0.003 0.000 0.899 54 K CB -0.134 32.366 32.500 -0.001 0.000 1.176 54 K HN 0.398 nan 8.250 nan 0.000 0.585 55 A N 1.351 124.161 122.820 -0.016 0.000 2.239 55 A HA -0.085 4.235 4.320 -0.000 0.000 0.209 55 A C 1.558 179.121 177.584 -0.034 0.000 1.171 55 A CA 1.017 53.042 52.037 -0.021 0.000 0.768 55 A CB -0.297 18.688 19.000 -0.026 0.000 0.790 55 A HN 0.749 nan 8.150 nan 0.000 0.478 56 E N 0.967 121.146 120.200 -0.036 0.000 2.000 56 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 56 E C 1.773 178.358 176.600 -0.025 0.000 1.011 56 E CA 1.632 58.010 56.400 -0.036 0.000 0.836 56 E CB -0.194 29.490 29.700 -0.028 0.000 0.778 56 E HN 0.356 nan 8.360 nan 0.000 0.462 57 R N 0.088 120.578 120.500 -0.017 0.000 2.346 57 R HA 0.083 4.423 4.340 -0.000 0.000 0.225 57 R C 1.146 177.440 176.300 -0.010 0.000 0.987 57 R CA 0.398 56.490 56.100 -0.012 0.000 1.106 57 R CB -0.263 30.032 30.300 -0.008 0.000 1.090 57 R HN 0.028 nan 8.270 nan 0.000 0.502 58 K N -1.075 119.318 120.400 -0.011 0.000 1.984 58 K HA 0.060 4.380 4.320 -0.000 0.000 0.219 58 K C -0.117 176.479 176.600 -0.008 0.000 1.033 58 K CA 1.546 57.830 56.287 -0.006 0.000 0.983 58 K CB 0.121 32.618 32.500 -0.006 0.000 0.762 58 K HN -0.018 nan 8.250 nan 0.000 0.445 59 V N 0.384 120.291 119.914 -0.011 0.000 3.202 59 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 59 V C -1.076 175.007 176.094 -0.018 0.000 1.283 59 V CA -0.725 61.568 62.300 -0.012 0.000 1.065 59 V CB 1.913 33.731 31.823 -0.007 0.000 1.079 59 V HN 0.630 nan 8.190 nan 0.000 0.448 60 N N 0.434 119.122 118.700 -0.020 0.000 2.635 60 N HA 0.288 5.028 4.740 -0.000 0.000 0.307 60 N C -0.082 175.410 175.510 -0.030 0.000 1.433 60 N CA -0.479 52.554 53.050 -0.029 0.000 0.973 60 N CB 0.663 39.133 38.487 -0.029 0.000 1.304 60 N HN 0.807 nan 8.380 nan 0.000 0.507 61 K N -0.737 119.649 120.400 -0.024 0.000 2.770 61 K HA 0.198 4.518 4.320 -0.000 0.000 0.195 61 K C -1.388 175.204 176.600 -0.013 0.000 1.515 61 K CA 0.061 56.336 56.287 -0.021 0.000 1.199 61 K CB -0.126 32.366 32.500 -0.014 0.000 1.681 61 K HN 0.037 nan 8.250 nan 0.000 0.586 62 P HA 0.024 nan 4.420 nan 0.000 0.222 62 P C 1.139 178.457 177.300 0.030 0.000 1.153 62 P CA 0.844 63.954 63.100 0.016 0.000 0.798 62 P CB 0.113 31.823 31.700 0.017 0.000 0.796 63 M N -0.823 118.777 119.600 -0.000 0.000 2.346 63 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 63 M C 1.471 177.783 176.300 0.019 0.000 1.064 63 M CA 1.673 56.966 55.300 -0.012 0.000 1.083 63 M CB -1.530 31.037 32.600 -0.055 0.000 1.399 63 M HN 0.014 nan 8.290 nan 0.000 0.435 64 Q N -0.830 118.956 119.800 -0.024 0.000 2.398 64 Q HA 0.183 4.523 4.340 -0.000 0.000 0.204 64 Q C 2.187 178.204 176.000 0.028 0.000 0.932 64 Q CA 1.069 56.819 55.803 -0.089 0.000 0.916 64 Q CB -0.654 28.000 28.738 -0.140 0.000 1.024 64 Q HN 0.584 nan 8.270 nan 0.000 0.504 65 G N 0.293 109.137 108.800 0.074 0.000 2.422 65 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 65 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 65 G C 0.537 175.533 174.900 0.160 0.000 1.146 65 G CA 0.334 45.490 45.100 0.094 0.000 0.769 65 G HN 0.397 nan 8.290 nan 0.000 0.547 66 H N -0.852 118.279 119.070 0.102 0.000 3.291 66 H HA 0.295 4.851 4.556 -0.000 0.000 0.256 66 H C -1.488 174.046 175.328 0.344 0.000 1.315 66 H CA -0.133 56.008 56.048 0.154 0.000 1.521 66 H CB -0.818 29.017 29.762 0.120 0.000 1.621 66 H HN 0.011 nan 8.280 nan 0.000 0.498 67 F N 3.087 122.948 119.950 -0.148 0.000 3.130 67 F HA 0.393 4.920 4.527 -0.000 0.000 0.349 67 F C -0.774 174.971 175.800 -0.091 0.000 1.158 67 F CA 0.121 58.065 58.000 -0.093 0.000 1.274 67 F CB 0.376 39.380 39.000 0.008 0.000 1.594 67 F HN 0.617 nan 8.300 nan 0.000 0.720 68 A N 3.037 125.697 122.820 -0.267 0.000 1.845 68 A HA 0.570 4.890 4.320 -0.000 0.000 0.142 68 A C -0.909 176.530 177.584 -0.241 0.000 1.557 68 A CA -0.379 51.544 52.037 -0.189 0.000 2.797 68 A CB 0.842 19.776 19.000 -0.109 0.000 2.940 68 A HN 0.114 nan 8.150 nan 0.000 1.274 69 K N 0.398 120.687 120.400 -0.185 0.000 3.157 69 K HA 0.712 5.032 4.320 -0.000 0.000 0.173 69 K C -0.835 175.686 176.600 -0.131 0.000 1.127 69 K CA 0.740 56.933 56.287 -0.157 0.000 0.849 69 K CB 0.851 33.288 32.500 -0.104 0.000 1.038 69 K HN 1.249 nan 8.250 nan 0.000 0.603 70 A N -0.805 121.916 122.820 -0.164 0.000 2.544 70 A HA 0.810 5.130 4.320 -0.000 0.000 0.291 70 A C -0.522 176.992 177.584 -0.117 0.000 1.055 70 A CA -0.164 51.803 52.037 -0.118 0.000 0.651 70 A CB 1.000 19.933 19.000 -0.111 0.000 1.296 70 A HN 0.355 nan 8.150 nan 0.000 0.431 71 G N -1.226 107.577 108.800 0.004 0.000 3.291 71 G HA2 0.756 4.716 3.960 -0.000 0.000 0.173 71 G HA3 0.756 4.716 3.960 -0.000 0.000 0.173 71 G C 0.560 175.670 174.900 0.351 0.000 1.099 71 G CA 0.306 45.517 45.100 0.184 0.000 0.794 71 G HN 2.310 nan 8.290 nan 0.000 0.651 72 V N -0.923 119.124 119.914 0.220 0.000 3.914 72 V HA 0.086 4.206 4.120 -0.000 0.000 0.544 72 V C 0.695 176.859 176.094 0.117 0.000 0.973 72 V CA 0.602 62.979 62.300 0.127 0.000 2.144 72 V CB -0.457 31.413 31.823 0.080 0.000 2.448 72 V HN 2.227 nan 8.190 nan 0.000 0.526 73 A N 4.267 127.113 122.820 0.042 0.000 2.310 73 A HA 0.869 5.189 4.320 -0.000 0.000 0.299 73 A C -2.595 175.029 177.584 0.067 0.000 1.147 73 A CA -0.967 51.078 52.037 0.013 0.000 0.818 73 A CB 1.326 20.321 19.000 -0.009 0.000 1.096 73 A HN 0.730 nan 8.150 nan 0.000 0.495 74 P HA 0.619 nan 4.420 nan 0.000 0.302 74 P C 0.087 177.442 177.300 0.091 0.000 1.364 74 P CA -0.436 62.729 63.100 0.108 0.000 1.045 74 P CB 2.513 34.300 31.700 0.145 0.000 1.368 75 T N -0.837 113.787 114.554 0.117 0.000 3.234 75 T HA 0.192 4.542 4.350 -0.000 0.000 0.235 75 T C 0.760 175.502 174.700 0.070 0.000 0.971 75 T CA 0.414 62.576 62.100 0.104 0.000 1.292 75 T CB 0.001 68.969 68.868 0.165 0.000 0.994 75 T HN 0.193 nan 8.240 nan 0.000 0.412 76 R N -0.367 120.174 120.500 0.067 0.000 2.867 76 R HA 0.701 5.041 4.340 -0.000 0.000 0.227 76 R C -0.005 176.322 176.300 0.043 0.000 1.372 76 R CA -0.360 55.760 56.100 0.033 0.000 1.083 76 R CB 0.793 31.090 30.300 -0.006 0.000 1.596 76 R HN 0.165 nan 8.270 nan 0.000 0.522 77 I N -0.866 119.722 120.570 0.029 0.000 4.199 77 I HA 0.302 4.472 4.170 -0.000 0.000 0.258 77 I C -0.566 175.566 176.117 0.025 0.000 0.703 77 I CA -0.671 60.649 61.300 0.033 0.000 2.772 77 I CB -0.096 37.922 38.000 0.029 0.000 1.497 77 I HN 0.347 nan 8.210 nan 0.000 0.518 78 L N 0.127 121.362 121.223 0.020 0.000 0.595 78 L HA -0.174 4.166 4.340 -0.000 0.000 0.356 78 L C -0.368 176.517 176.870 0.025 0.000 0.981 78 L CA 0.888 55.739 54.840 0.019 0.000 1.223 78 L CB -0.545 41.522 42.059 0.012 0.000 0.042 78 L HN 0.522 nan 8.230 nan 0.000 0.093 79 R N -0.448 120.070 120.500 0.031 0.000 2.947 79 R HA 0.749 5.089 4.340 -0.000 0.000 0.253 79 R C -0.296 176.036 176.300 0.054 0.000 1.208 79 R CA -0.981 55.142 56.100 0.039 0.000 1.012 79 R CB 1.693 32.019 30.300 0.043 0.000 1.267 79 R HN 0.617 nan 8.270 nan 0.000 0.473 80 E N -0.285 119.958 120.200 0.072 0.000 3.980 80 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 80 E C -0.688 176.055 176.600 0.239 0.000 0.939 80 E CA -0.199 56.262 56.400 0.101 0.000 1.170 80 E CB 0.578 30.314 29.700 0.060 0.000 2.606 80 E HN 0.172 nan 8.360 nan 0.000 0.510 81 F N -0.571 119.355 119.950 -0.041 0.000 3.630 81 F HA 0.316 4.843 4.527 -0.000 0.000 0.329 81 F C -0.371 175.391 175.800 -0.063 0.000 1.149 81 F CA -0.645 57.329 58.000 -0.044 0.000 0.876 81 F CB 0.560 39.529 39.000 -0.052 0.000 1.619 81 F HN -0.094 nan 8.300 nan 0.000 0.515 82 R N 1.186 121.577 120.500 -0.182 0.000 2.738 82 R HA 0.558 4.898 4.340 -0.000 0.000 0.275 82 R C -0.384 175.777 176.300 -0.231 0.000 1.121 82 R CA 0.823 56.761 56.100 -0.270 0.000 1.207 82 R CB 0.433 30.511 30.300 -0.370 0.000 1.141 82 R HN 1.107 nan 8.270 nan 0.000 0.571 83 G N 0.499 108.970 108.800 -0.548 0.000 2.355 83 G HA2 0.061 4.021 3.960 -0.000 0.000 0.619 83 G HA3 0.061 4.021 3.960 -0.000 0.000 0.619 83 G C -1.652 172.870 174.900 -0.630 0.000 1.337 83 G CA -0.875 43.931 45.100 -0.491 0.000 0.993 83 G HN 0.355 nan 8.290 nan 0.000 0.599 84 F N 0.347 120.270 119.950 -0.045 0.000 2.495 84 F HA 0.900 5.427 4.527 -0.000 0.000 0.327 84 F C 0.661 176.461 175.800 -0.001 0.000 1.103 84 F CA 0.027 58.027 58.000 0.001 0.000 0.949 84 F CB 2.433 41.434 39.000 0.002 0.000 1.142 84 F HN 1.299 nan 8.300 nan 0.000 0.457 85 A N 2.702 125.625 122.820 0.170 0.000 2.599 85 A HA 0.754 5.074 4.320 -0.000 0.000 0.294 85 A C -2.786 174.848 177.584 0.082 0.000 1.055 85 A CA -1.298 50.798 52.037 0.097 0.000 0.683 85 A CB 0.229 19.253 19.000 0.040 0.000 1.278 85 A HN 0.527 nan 8.150 nan 0.000 0.412 86 P HA 0.308 nan 4.420 nan 0.000 0.286 86 P C -0.613 176.711 177.300 0.041 0.000 1.278 86 P CA 0.081 63.213 63.100 0.054 0.000 0.785 86 P CB 0.342 32.072 31.700 0.049 0.000 1.269 87 D N -1.438 118.980 120.400 0.031 0.000 2.755 87 D HA 0.252 4.892 4.640 -0.000 0.000 0.257 87 D C 0.980 177.290 176.300 0.017 0.000 1.291 87 D CA 0.029 54.041 54.000 0.020 0.000 0.836 87 D CB -0.075 40.733 40.800 0.013 0.000 1.059 87 D HN 0.348 nan 8.370 nan 0.000 0.486 88 G N 0.566 109.380 108.800 0.024 0.000 3.372 88 G HA2 0.303 4.263 3.960 -0.000 0.000 0.178 88 G HA3 0.303 4.263 3.960 -0.000 0.000 0.178 88 G C 0.022 174.937 174.900 0.025 0.000 1.817 88 G CA -0.219 44.896 45.100 0.024 0.000 0.996 88 G HN 0.288 nan 8.290 nan 0.000 0.559 89 D N -1.888 118.531 120.400 0.032 0.000 2.553 89 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 89 D C -0.727 175.597 176.300 0.041 0.000 1.062 89 D CA -0.627 53.394 54.000 0.035 0.000 1.085 89 D CB 1.336 42.157 40.800 0.035 0.000 1.350 89 D HN 0.195 nan 8.370 nan 0.000 0.575 90 S N -0.681 115.046 115.700 0.045 0.000 2.545 90 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 90 S C -0.646 173.992 174.600 0.062 0.000 1.299 90 S CA -0.586 57.642 58.200 0.047 0.000 1.048 90 S CB 0.648 63.880 63.200 0.053 0.000 0.938 90 S HN 0.582 nan 8.310 nan 0.000 0.496 91 V N 3.768 123.727 119.914 0.075 0.000 2.885 91 V HA 0.201 4.321 4.120 -0.000 0.000 0.254 91 V C -0.406 175.794 176.094 0.178 0.000 1.772 91 V CA -0.796 61.567 62.300 0.105 0.000 0.915 91 V CB 1.813 33.694 31.823 0.097 0.000 1.342 91 V HN 0.957 nan 8.190 nan 0.000 0.459 92 N N 3.744 122.565 118.700 0.202 0.000 2.461 92 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 92 N C 0.376 176.066 175.510 0.299 0.000 1.134 92 N CA 1.141 54.413 53.050 0.370 0.000 0.878 92 N CB 0.611 39.239 38.487 0.236 0.000 0.972 92 N HN 0.586 nan 8.380 nan 0.000 0.456 93 V N 0.238 120.267 119.914 0.192 0.000 3.039 93 V HA 0.157 4.277 4.120 -0.000 0.000 0.369 93 V C 0.579 176.747 176.094 0.122 0.000 1.344 93 V CA -0.465 61.876 62.300 0.068 0.000 1.270 93 V CB -0.378 31.466 31.823 0.035 0.000 1.284 93 V HN 0.123 nan 8.190 nan 0.000 0.518 94 D N 1.197 121.797 120.400 0.333 0.000 2.430 94 D HA 0.257 4.897 4.640 -0.000 0.000 0.285 94 D C 0.509 176.998 176.300 0.316 0.000 1.210 94 D CA -0.236 53.949 54.000 0.308 0.000 1.080 94 D CB 0.930 41.917 40.800 0.312 0.000 1.134 94 D HN 0.245 nan 8.370 nan 0.000 0.562 95 I N 0.418 121.181 120.570 0.322 0.000 2.260 95 I HA 0.238 4.408 4.170 -0.000 0.000 0.297 95 I C -0.585 175.774 176.117 0.403 0.000 1.143 95 I CA -0.270 61.177 61.300 0.244 0.000 1.271 95 I CB -0.971 37.116 38.000 0.145 0.000 1.461 95 I HN 0.379 nan 8.210 nan 0.000 0.530 96 F N 3.740 123.701 119.950 0.018 0.000 3.282 96 F HA 0.625 5.152 4.527 -0.000 0.000 0.313 96 F C 0.069 175.878 175.800 0.015 0.000 1.217 96 F CA -0.395 57.615 58.000 0.018 0.000 0.737 96 F CB -1.354 37.659 39.000 0.021 0.000 1.813 96 F HN 0.874 nan 8.300 nan 0.000 0.462 97 A N 0.527 123.122 122.820 -0.375 0.000 6.506 97 A HA 0.151 4.471 4.320 -0.000 0.000 0.234 97 A C -0.111 177.114 177.584 -0.597 0.000 2.257 97 A CA 0.840 52.660 52.037 -0.362 0.000 0.695 97 A CB -1.138 17.757 19.000 -0.175 0.000 0.929 97 A HN 0.639 nan 8.150 nan 0.000 0.364 98 E N -0.201 119.802 120.200 -0.328 0.000 2.249 98 E HA 0.557 4.907 4.350 -0.000 0.000 0.263 98 E C 0.405 176.914 176.600 -0.152 0.000 0.950 98 E CA 0.291 56.534 56.400 -0.263 0.000 0.827 98 E CB 1.266 30.876 29.700 -0.150 0.000 1.220 98 E HN 2.612 nan 8.360 nan 0.000 0.411 99 G N 1.844 110.591 108.800 -0.089 0.000 2.734 99 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.277 99 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.277 99 G C -0.718 174.181 174.900 -0.002 0.000 1.099 99 G CA -0.113 44.968 45.100 -0.031 0.000 1.218 99 G HN 0.261 nan 8.290 nan 0.000 0.554 100 E N -0.355 119.866 120.200 0.035 0.000 2.317 100 E HA 0.627 4.977 4.350 -0.000 0.000 0.270 100 E C -0.049 176.591 176.600 0.067 0.000 0.885 100 E CA -1.078 55.377 56.400 0.091 0.000 0.760 100 E CB 1.124 30.961 29.700 0.229 0.000 1.227 100 E HN 0.110 nan 8.360 nan 0.000 0.434 101 K N 2.257 122.690 120.400 0.054 0.000 2.737 101 K HA 0.215 4.535 4.320 -0.000 0.000 0.251 101 K C -0.167 176.449 176.600 0.025 0.000 1.280 101 K CA -0.125 56.179 56.287 0.028 0.000 1.219 101 K CB -0.475 32.036 32.500 0.018 0.000 1.587 101 K HN 0.373 nan 8.250 nan 0.000 0.279 102 I N 0.950 121.541 120.570 0.034 0.000 3.161 102 I HA -0.056 4.114 4.170 -0.000 0.000 0.284 102 I C 0.171 176.288 176.117 -0.000 0.000 1.252 102 I CA 0.521 61.834 61.300 0.022 0.000 1.374 102 I CB 0.208 38.228 38.000 0.033 0.000 1.359 102 I HN 0.394 nan 8.210 nan 0.000 0.606 103 D N 3.434 123.827 120.400 -0.011 0.000 2.358 103 D HA 0.480 5.120 4.640 -0.000 0.000 0.253 103 D C -0.010 176.276 176.300 -0.023 0.000 1.288 103 D CA -0.289 53.700 54.000 -0.020 0.000 0.950 103 D CB 1.675 42.459 40.800 -0.026 0.000 1.197 103 D HN 0.611 nan 8.370 nan 0.000 0.550 104 A N 1.795 124.603 122.820 -0.020 0.000 2.262 104 A HA 0.738 5.058 4.320 -0.000 0.000 0.273 104 A C 0.358 177.927 177.584 -0.024 0.000 1.202 104 A CA 0.111 52.136 52.037 -0.021 0.000 0.811 104 A CB 0.531 19.521 19.000 -0.017 0.000 1.159 104 A HN 0.397 nan 8.150 nan 0.000 0.505 105 T N -1.557 112.983 114.554 -0.023 0.000 2.942 105 T HA 0.613 4.963 4.350 -0.000 0.000 0.327 105 T C -0.222 174.465 174.700 -0.021 0.000 1.360 105 T CA 0.091 62.176 62.100 -0.024 0.000 1.055 105 T CB 1.857 70.708 68.868 -0.027 0.000 1.261 105 T HN 1.393 nan 8.240 nan 0.000 0.485 106 G N 0.227 109.017 108.800 -0.017 0.000 2.658 106 G HA2 0.653 4.613 3.960 -0.000 0.000 0.292 106 G HA3 0.653 4.613 3.960 -0.000 0.000 0.292 106 G C 0.539 175.433 174.900 -0.010 0.000 1.320 106 G CA -0.091 45.000 45.100 -0.015 0.000 0.933 106 G HN 0.823 nan 8.290 nan 0.000 0.476 107 T N -1.797 112.752 114.554 -0.008 0.000 3.244 107 T HA 0.494 4.844 4.350 -0.000 0.000 0.186 107 T C 1.458 176.162 174.700 0.008 0.000 0.768 107 T CA 1.466 63.566 62.100 0.001 0.000 2.211 107 T CB -0.434 68.434 68.868 -0.000 0.000 2.114 107 T HN 1.267 nan 8.240 nan 0.000 0.420 108 S N -0.511 115.192 115.700 0.006 0.000 3.923 108 S HA 0.632 5.102 4.470 -0.000 0.000 0.280 108 S C -0.189 174.408 174.600 -0.004 0.000 1.070 108 S CA -0.930 57.274 58.200 0.006 0.000 1.300 108 S CB 1.184 64.393 63.200 0.015 0.000 1.322 108 S HN 0.389 nan 8.310 nan 0.000 0.762 109 K N 0.144 120.538 120.400 -0.010 0.000 2.603 109 K HA 0.297 4.617 4.320 -0.000 0.000 0.202 109 K C 0.171 176.760 176.600 -0.019 0.000 1.279 109 K CA 0.590 56.868 56.287 -0.013 0.000 1.056 109 K CB 0.989 33.483 32.500 -0.010 0.000 1.062 109 K HN 1.283 nan 8.250 nan 0.000 0.606 110 G N 4.099 112.882 108.800 -0.029 0.000 2.540 110 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 110 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 110 G C 0.101 174.979 174.900 -0.038 0.000 0.993 110 G CA 0.852 45.931 45.100 -0.035 0.000 1.327 110 G HN 0.273 nan 8.290 nan 0.000 0.485 111 K N 1.128 121.493 120.400 -0.059 0.000 2.015 111 K HA 0.907 5.227 4.320 -0.000 0.000 0.300 111 K C 0.588 177.144 176.600 -0.074 0.000 0.949 111 K CA 0.031 56.285 56.287 -0.055 0.000 0.836 111 K CB 0.677 33.147 32.500 -0.050 0.000 3.402 111 K HN 2.060 nan 8.250 nan 0.000 1.179 112 G N 0.972 109.723 108.800 -0.081 0.000 2.194 112 G HA2 0.172 4.132 3.960 -0.000 0.000 0.178 112 G HA3 0.172 4.132 3.960 -0.000 0.000 0.178 112 G C -0.425 174.449 174.900 -0.043 0.000 2.173 112 G CA 0.048 45.098 45.100 -0.084 0.000 1.042 112 G HN 0.902 nan 8.290 nan 0.000 0.588 113 T N -0.418 114.114 114.554 -0.036 0.000 1.855 113 T HA -0.174 4.176 4.350 -0.000 0.000 0.593 113 T C 0.489 175.194 174.700 0.009 0.000 0.914 113 T CA 2.401 64.503 62.100 0.003 0.000 3.154 113 T CB -0.596 68.279 68.868 0.012 0.000 1.819 113 T HN 1.017 nan 8.240 nan 0.000 0.373 114 Q N 2.454 122.265 119.800 0.018 0.000 3.017 114 Q HA 0.782 5.122 4.340 -0.000 0.000 0.299 114 Q C 0.839 176.862 176.000 0.038 0.000 1.046 114 Q CA -0.291 55.528 55.803 0.026 0.000 0.821 114 Q CB 0.954 29.707 28.738 0.026 0.000 1.481 114 Q HN 0.772 nan 8.270 nan 0.000 0.494 115 G N -0.611 108.217 108.800 0.046 0.000 2.527 115 G HA2 0.280 4.240 3.960 -0.000 0.000 0.248 115 G HA3 0.280 4.240 3.960 -0.000 0.000 0.248 115 G C 0.454 175.396 174.900 0.070 0.000 1.231 115 G CA -0.519 44.614 45.100 0.055 0.000 0.838 115 G HN 0.375 nan 8.290 nan 0.000 0.570 116 V N 2.617 122.575 119.914 0.073 0.000 3.026 116 V HA -0.196 3.924 4.120 -0.000 0.000 0.265 116 V C 2.569 178.752 176.094 0.149 0.000 1.121 116 V CA 1.818 64.181 62.300 0.104 0.000 1.142 116 V CB -0.862 31.007 31.823 0.077 0.000 0.730 116 V HN 0.828 nan 8.190 nan 0.000 0.503 117 M N -0.207 119.460 119.600 0.113 0.000 2.279 117 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 117 M C 1.983 178.361 176.300 0.131 0.000 1.062 117 M CA 1.711 57.085 55.300 0.124 0.000 1.099 117 M CB -0.138 32.517 32.600 0.090 0.000 1.394 117 M HN 0.221 nan 8.290 nan 0.000 0.426 118 K N -0.185 120.279 120.400 0.107 0.000 2.242 118 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 118 K C 1.786 178.438 176.600 0.086 0.000 1.050 118 K CA 0.580 56.914 56.287 0.079 0.000 0.981 118 K CB -0.168 32.369 32.500 0.061 0.000 0.795 118 K HN 0.262 nan 8.250 nan 0.000 0.477 119 R N -0.308 120.268 120.500 0.127 0.000 2.323 119 R HA -0.034 4.306 4.340 -0.000 0.000 0.198 119 R C 1.201 177.660 176.300 0.264 0.000 0.988 119 R CA 0.636 56.829 56.100 0.154 0.000 1.041 119 R CB 0.037 30.428 30.300 0.151 0.000 0.926 119 R HN 0.379 nan 8.270 nan 0.000 0.476 120 W N -0.992 120.336 121.300 0.048 0.000 2.199 120 W HA 0.116 4.776 4.660 -0.000 0.000 0.264 120 W C -0.361 176.218 176.519 0.101 0.000 0.923 120 W CA 0.093 57.477 57.345 0.065 0.000 1.221 120 W CB 0.738 30.230 29.460 0.055 0.000 0.974 120 W HN 0.150 nan 8.180 nan 0.000 0.562 121 N N 0.352 119.032 118.700 -0.033 0.000 2.946 121 N HA -0.299 4.441 4.740 -0.000 0.000 0.223 121 N C -0.117 175.456 175.510 0.106 0.000 0.850 121 N CA 2.047 55.074 53.050 -0.040 0.000 1.057 121 N CB -1.921 36.460 38.487 -0.177 0.000 1.020 121 N HN 0.350 nan 8.380 nan 0.000 0.616 122 F N 0.741 120.667 119.950 -0.041 0.000 2.482 122 F HA 0.557 5.084 4.527 -0.000 0.000 0.331 122 F C 0.008 175.942 175.800 0.224 0.000 1.115 122 F CA -0.582 57.485 58.000 0.112 0.000 0.955 122 F CB 1.378 40.476 39.000 0.163 0.000 1.136 122 F HN -0.006 nan 8.300 nan 0.000 0.452 123 A N 5.012 127.845 122.820 0.023 0.000 2.959 123 A HA 0.435 4.755 4.320 -0.000 0.000 0.280 123 A C 0.340 177.479 177.584 -0.741 0.000 0.953 123 A CA -0.190 51.671 52.037 -0.294 0.000 1.047 123 A CB -0.454 18.450 19.000 -0.161 0.000 1.147 123 A HN 0.919 nan 8.150 nan 0.000 0.489 124 G N -0.341 107.783 108.800 -1.128 0.000 2.562 124 G HA2 0.506 4.466 3.960 -0.000 0.000 0.233 124 G HA3 0.506 4.466 3.960 -0.000 0.000 0.233 124 G C 0.645 175.275 174.900 -0.449 0.000 1.266 124 G CA 0.559 45.206 45.100 -0.755 0.000 0.852 124 G HN 1.694 nan 8.290 nan 0.000 0.581 125 G N 1.862 110.641 108.800 -0.036 0.000 2.681 125 G HA2 0.221 4.181 3.960 -0.000 0.000 0.232 125 G HA3 0.221 4.181 3.960 -0.000 0.000 0.232 125 G C -2.573 172.473 174.900 0.243 0.000 3.566 125 G CA -0.887 44.218 45.100 0.009 0.000 0.726 125 G HN 0.650 nan 8.290 nan 0.000 0.465 126 P HA 0.351 nan 4.420 nan 0.000 0.260 126 P C 0.457 177.807 177.300 0.083 0.000 1.172 126 P CA 1.003 64.164 63.100 0.101 0.000 0.760 126 P CB 1.074 32.807 31.700 0.056 0.000 0.773 127 A N 2.673 125.521 122.820 0.047 0.000 3.106 127 A HA 0.209 4.529 4.320 -0.000 0.000 0.227 127 A C 1.229 178.816 177.584 0.006 0.000 0.920 127 A CA -0.074 51.991 52.037 0.047 0.000 1.088 127 A CB -0.330 18.717 19.000 0.078 0.000 1.233 127 A HN 0.350 nan 8.150 nan 0.000 0.503 128 S N -0.052 115.647 115.700 -0.003 0.000 2.660 128 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 128 S C 0.158 174.841 174.600 0.138 0.000 0.966 128 S CA 0.611 58.808 58.200 -0.005 0.000 0.940 128 S CB -0.404 62.773 63.200 -0.039 0.000 0.773 128 S HN 0.703 nan 8.310 nan 0.000 0.535 129 H N -2.171 116.891 119.070 -0.014 0.000 3.128 129 H HA 0.504 5.060 4.556 -0.000 0.000 0.336 129 H C 0.455 175.798 175.328 0.025 0.000 1.026 129 H CA 0.159 56.211 56.048 0.007 0.000 1.376 129 H CB 1.168 30.932 29.762 0.004 0.000 1.882 129 H HN 0.084 nan 8.280 nan 0.000 0.479 130 G N 1.995 110.702 108.800 -0.155 0.000 2.561 130 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.203 130 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.203 130 G C 0.787 175.686 174.900 -0.002 0.000 1.101 130 G CA 0.506 45.550 45.100 -0.093 0.000 0.711 130 G HN 1.526 nan 8.290 nan 0.000 0.511 131 S N -0.419 115.321 115.700 0.066 0.000 3.358 131 S HA -0.308 4.162 4.470 -0.000 0.000 0.309 131 S C 1.770 176.468 174.600 0.163 0.000 1.247 131 S CA 2.483 60.786 58.200 0.171 0.000 0.961 131 S CB -0.987 62.356 63.200 0.238 0.000 1.074 131 S HN 0.980 nan 8.310 nan 0.000 0.625 132 K N 0.608 121.064 120.400 0.094 0.000 2.147 132 K HA 0.061 4.381 4.320 -0.000 0.000 0.205 132 K C 0.623 177.284 176.600 0.102 0.000 1.049 132 K CA 1.237 57.568 56.287 0.072 0.000 0.936 132 K CB 0.033 32.558 32.500 0.041 0.000 0.722 132 K HN 0.550 nan 8.250 nan 0.000 0.446 133 K N -0.661 119.817 120.400 0.130 0.000 2.376 133 K HA 0.153 4.473 4.320 -0.000 0.000 0.257 133 K C -0.848 175.904 176.600 0.252 0.000 0.939 133 K CA -0.419 55.961 56.287 0.155 0.000 0.809 133 K CB 1.453 34.008 32.500 0.092 0.000 1.121 133 K HN 0.092 nan 8.250 nan 0.000 0.425 134 W N 4.098 125.429 121.300 0.051 0.000 3.314 134 W HA -0.021 4.639 4.660 -0.000 0.000 0.419 134 W C -0.022 176.587 176.519 0.150 0.000 1.021 134 W CA 0.457 57.849 57.345 0.078 0.000 1.935 134 W CB -0.217 29.274 29.460 0.052 0.000 1.008 134 W HN 1.047 nan 8.180 nan 0.000 0.803 135 H N -0.316 118.785 119.070 0.052 0.000 4.444 135 H HA -0.315 4.241 4.556 -0.000 0.000 0.136 135 H C 1.654 177.004 175.328 0.037 0.000 0.754 135 H CA 2.298 58.340 56.048 -0.010 0.000 1.246 135 H CB -1.003 28.698 29.762 -0.102 0.000 0.823 135 H HN 0.167 nan 8.280 nan 0.000 0.476 136 R N 0.741 121.329 120.500 0.145 0.000 2.193 136 R HA 0.081 4.421 4.340 -0.000 0.000 0.229 136 R C 0.453 176.763 176.300 0.017 0.000 1.110 136 R CA 1.334 57.497 56.100 0.106 0.000 0.988 136 R CB 0.130 30.544 30.300 0.190 0.000 0.871 136 R HN 0.342 nan 8.270 nan 0.000 0.458 137 R N -0.380 120.112 120.500 -0.013 0.000 2.428 137 R HA 0.180 4.520 4.340 -0.000 0.000 0.294 137 R C -1.786 174.448 176.300 -0.109 0.000 1.000 137 R CA -1.766 54.311 56.100 -0.039 0.000 0.960 137 R CB 0.776 31.071 30.300 -0.009 0.000 1.076 137 R HN -0.046 nan 8.270 nan 0.000 0.475 138 P HA -0.045 nan 4.420 nan 0.000 0.215 138 P C 0.289 177.511 177.300 -0.131 0.000 1.157 138 P CA 1.013 64.026 63.100 -0.145 0.000 0.859 138 P CB 0.217 31.842 31.700 -0.125 0.000 0.786 139 G N -1.633 107.112 108.800 -0.090 0.000 2.725 139 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.220 139 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.220 139 G C 0.490 175.343 174.900 -0.078 0.000 1.357 139 G CA 0.238 45.295 45.100 -0.073 0.000 0.866 139 G HN 0.424 nan 8.290 nan 0.000 0.548 140 S N -1.201 114.461 115.700 -0.065 0.000 4.157 140 S HA -0.390 4.080 4.470 -0.000 0.000 0.542 140 S C 1.920 176.478 174.600 -0.070 0.000 1.864 140 S CA 3.698 61.858 58.200 -0.066 0.000 4.245 140 S CB -1.854 61.299 63.200 -0.078 0.000 0.266 140 S HN 2.920 nan 8.310 nan 0.000 0.457 141 I N -0.914 119.605 120.570 -0.085 0.000 5.273 141 I HA -0.041 4.129 4.170 -0.000 0.000 0.127 141 I C 0.293 176.359 176.117 -0.086 0.000 1.438 141 I CA 0.998 62.244 61.300 -0.089 0.000 2.623 141 I CB -2.407 35.546 38.000 -0.078 0.000 2.553 141 I HN 1.113 nan 8.210 nan 0.000 0.319 142 G N -0.209 108.541 108.800 -0.083 0.000 2.623 142 G HA2 0.663 4.623 3.960 -0.000 0.000 0.290 142 G HA3 0.663 4.623 3.960 -0.000 0.000 0.290 142 G C -1.008 173.847 174.900 -0.075 0.000 1.437 142 G CA -0.221 44.831 45.100 -0.080 0.000 0.798 142 G HN 0.312 nan 8.290 nan 0.000 0.488 143 Q N -1.064 118.693 119.800 -0.071 0.000 2.964 143 Q HA 0.398 4.738 4.340 -0.000 0.000 0.209 143 Q C 1.028 176.999 176.000 -0.047 0.000 1.114 143 Q CA -0.527 55.239 55.803 -0.062 0.000 0.368 143 Q CB 0.544 29.239 28.738 -0.072 0.000 5.277 143 Q HN 0.552 nan 8.270 nan 0.000 0.295 144 R N 0.289 120.762 120.500 -0.044 0.000 2.471 144 R HA 0.403 4.743 4.340 -0.000 0.000 0.113 144 R C 0.819 177.099 176.300 -0.032 0.000 1.392 144 R CA -0.439 55.640 56.100 -0.034 0.000 1.211 144 R CB -0.327 29.956 30.300 -0.030 0.000 1.102 144 R HN -0.014 nan 8.270 nan 0.000 0.430 145 K N 0.121 120.505 120.400 -0.028 0.000 2.438 145 K HA 0.228 4.548 4.320 -0.000 0.000 0.206 145 K C -0.511 176.074 176.600 -0.024 0.000 1.081 145 K CA 0.082 56.355 56.287 -0.024 0.000 1.053 145 K CB 0.794 33.282 32.500 -0.019 0.000 0.908 145 K HN 0.492 nan 8.250 nan 0.000 0.556 146 T N 4.578 119.116 114.554 -0.026 0.000 2.759 146 T HA 0.065 4.415 4.350 -0.000 0.000 0.273 146 T C -2.347 172.336 174.700 -0.027 0.000 0.938 146 T CA -0.475 61.610 62.100 -0.024 0.000 1.197 146 T CB 0.220 69.073 68.868 -0.026 0.000 0.887 146 T HN 0.292 nan 8.240 nan 0.000 0.540 147 P HA -0.192 nan 4.420 nan 0.000 0.299 147 P C -0.001 177.282 177.300 -0.029 0.000 1.970 147 P CA 1.084 64.173 63.100 -0.020 0.000 1.766 147 P CB -0.409 31.282 31.700 -0.015 0.000 0.236 148 G N -1.390 107.393 108.800 -0.028 0.000 2.308 148 G HA2 0.241 4.201 3.960 -0.000 0.000 0.182 148 G HA3 0.241 4.201 3.960 -0.000 0.000 0.182 148 G C -0.400 174.488 174.900 -0.020 0.000 1.488 148 G CA -0.066 45.010 45.100 -0.039 0.000 1.144 148 G HN 0.667 nan 8.290 nan 0.000 0.608 149 R N 2.108 122.604 120.500 -0.008 0.000 2.652 149 R HA 0.424 4.764 4.340 -0.000 0.000 0.372 149 R C 1.492 177.814 176.300 0.036 0.000 1.104 149 R CA 0.370 56.482 56.100 0.019 0.000 1.072 149 R CB 0.127 30.452 30.300 0.041 0.000 1.367 149 R HN 1.067 nan 8.270 nan 0.000 0.577 150 V N -0.357 119.561 119.914 0.006 0.000 2.471 150 V HA -0.438 3.682 4.120 -0.000 0.000 0.132 150 V C 0.609 176.773 176.094 0.116 0.000 0.451 150 V CA 1.900 64.211 62.300 0.020 0.000 1.274 150 V CB -2.935 28.902 31.823 0.023 0.000 1.494 150 V HN 0.668 nan 8.190 nan 0.000 1.012 151 Y N -1.216 119.073 120.300 -0.019 0.000 2.930 151 Y HA -0.469 4.082 4.550 -0.000 0.000 0.460 151 Y C 1.461 177.352 175.900 -0.015 0.000 1.220 151 Y CA 1.224 59.313 58.100 -0.018 0.000 2.375 151 Y CB -0.576 37.869 38.460 -0.025 0.000 1.258 151 Y HN 0.319 nan 8.280 nan 0.000 0.628 152 K N 0.453 120.907 120.400 0.090 0.000 2.438 152 K HA 0.282 4.602 4.320 -0.000 0.000 0.206 152 K C 0.588 177.190 176.600 0.003 0.000 1.081 152 K CA 0.690 56.983 56.287 0.011 0.000 1.053 152 K CB 0.437 32.908 32.500 -0.049 0.000 0.908 152 K HN 0.561 nan 8.250 nan 0.000 0.556 153 G N 0.725 109.547 108.800 0.037 0.000 3.152 153 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.157 153 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.157 153 G C -0.809 174.122 174.900 0.051 0.000 1.786 153 G CA -0.183 44.938 45.100 0.035 0.000 1.055 153 G HN 0.281 nan 8.290 nan 0.000 0.528 154 K N -0.853 119.578 120.400 0.050 0.000 5.728 154 K HA -0.175 4.145 4.320 -0.000 0.000 0.427 154 K C -0.164 176.456 176.600 0.032 0.000 1.056 154 K CA 0.082 56.387 56.287 0.030 0.000 1.274 154 K CB -0.409 32.111 32.500 0.033 0.000 1.831 154 K HN 0.295 nan 8.250 nan 0.000 0.384 155 R N 3.448 123.971 120.500 0.038 0.000 4.624 155 R HA 0.157 4.497 4.340 -0.000 0.000 0.214 155 R C 1.053 177.385 176.300 0.055 0.000 2.026 155 R CA 0.109 56.243 56.100 0.057 0.000 1.676 155 R CB -0.078 30.276 30.300 0.090 0.000 1.291 155 R HN 0.467 nan 8.270 nan 0.000 0.739 156 M N -0.000 119.623 119.600 0.040 0.000 2.081 156 M HA 0.108 4.588 4.480 -0.000 0.000 0.259 156 M C 0.436 176.762 176.300 0.042 0.000 1.274 156 M CA 0.287 55.608 55.300 0.036 0.000 1.103 156 M CB 0.398 33.014 32.600 0.026 0.000 1.349 156 M HN 0.393 nan 8.290 nan 0.000 0.435 157 A N 0.254 123.097 122.820 0.038 0.000 2.475 157 A HA 0.459 4.779 4.320 -0.000 0.000 0.239 157 A C 0.593 178.204 177.584 0.045 0.000 1.087 157 A CA 0.471 52.532 52.037 0.039 0.000 0.779 157 A CB -0.178 18.840 19.000 0.030 0.000 1.036 157 A HN 1.025 nan 8.150 nan 0.000 0.506 158 G N -0.647 108.185 108.800 0.054 0.000 3.206 158 G HA2 0.367 4.327 3.960 -0.000 0.000 0.111 158 G HA3 0.367 4.327 3.960 -0.000 0.000 0.111 158 G C -0.441 174.533 174.900 0.124 0.000 1.043 158 G CA 0.547 45.694 45.100 0.078 0.000 1.273 158 G HN 1.410 nan 8.290 nan 0.000 0.502 159 H N 0.345 119.423 119.070 0.014 0.000 3.163 159 H HA 0.400 4.956 4.556 -0.000 0.000 0.322 159 H C 0.611 175.948 175.328 0.013 0.000 1.047 159 H CA -0.039 56.016 56.048 0.011 0.000 1.418 159 H CB 1.316 31.083 29.762 0.008 0.000 2.016 159 H HN 0.398 nan 8.280 nan 0.000 0.454 160 M N 3.238 122.896 119.600 0.097 0.000 2.226 160 M HA 0.148 4.628 4.480 -0.000 0.000 0.261 160 M C 0.235 176.626 176.300 0.152 0.000 1.095 160 M CA 2.346 57.708 55.300 0.104 0.000 1.100 160 M CB -0.004 32.605 32.600 0.015 0.000 1.240 160 M HN 0.827 nan 8.290 nan 0.000 0.444 161 G N 0.548 109.430 108.800 0.136 0.000 3.532 161 G HA2 0.243 4.203 3.960 -0.000 0.000 0.272 161 G HA3 0.243 4.203 3.960 -0.000 0.000 0.272 161 G C -0.402 174.547 174.900 0.081 0.000 3.843 161 G CA -0.516 44.650 45.100 0.109 0.000 0.482 161 G HN 0.537 nan 8.290 nan 0.000 0.274 162 M N 0.814 120.481 119.600 0.111 0.000 2.659 162 M HA 0.237 4.717 4.480 -0.000 0.000 0.243 162 M C 1.126 177.449 176.300 0.038 0.000 1.111 162 M CA 0.522 55.864 55.300 0.070 0.000 1.070 162 M CB -0.024 32.633 32.600 0.094 0.000 1.525 162 M HN 0.540 nan 8.290 nan 0.000 0.517 163 E N 1.474 121.696 120.200 0.036 0.000 2.447 163 E HA -0.016 4.334 4.350 -0.000 0.000 0.259 163 E C -0.284 176.319 176.600 0.006 0.000 1.196 163 E CA -0.088 56.321 56.400 0.014 0.000 0.995 163 E CB 0.402 30.109 29.700 0.012 0.000 0.974 163 E HN 0.201 nan 8.360 nan 0.000 0.465 164 R N 1.148 121.646 120.500 -0.004 0.000 2.347 164 R HA 0.021 4.361 4.340 -0.000 0.000 0.304 164 R C 0.705 176.999 176.300 -0.011 0.000 1.072 164 R CA -0.033 56.060 56.100 -0.011 0.000 0.980 164 R CB 0.090 30.378 30.300 -0.019 0.000 0.986 164 R HN 0.496 nan 8.270 nan 0.000 0.448 165 V N -0.951 118.956 119.914 -0.013 0.000 3.471 165 V HA 0.033 4.153 4.120 -0.000 0.000 0.258 165 V C 0.854 176.937 176.094 -0.019 0.000 1.192 165 V CA 0.371 62.663 62.300 -0.013 0.000 1.116 165 V CB -0.494 31.322 31.823 -0.011 0.000 0.792 165 V HN 0.899 nan 8.190 nan 0.000 0.459 166 T N 0.403 114.943 114.554 -0.024 0.000 2.286 166 T HA -0.232 4.118 4.350 -0.000 0.000 0.529 166 T C 0.661 175.346 174.700 -0.026 0.000 0.839 166 T CA 0.916 62.998 62.100 -0.029 0.000 2.802 166 T CB -1.013 67.833 68.868 -0.036 0.000 1.699 166 T HN 0.958 nan 8.240 nan 0.000 0.428 167 V N 4.538 124.437 119.914 -0.025 0.000 2.913 167 V HA -0.002 4.118 4.120 -0.000 0.000 0.260 167 V C 1.602 177.682 176.094 -0.024 0.000 1.098 167 V CA 2.471 64.757 62.300 -0.023 0.000 1.121 167 V CB -0.904 30.905 31.823 -0.023 0.000 0.714 167 V HN 1.181 nan 8.190 nan 0.000 0.487 168 Q N -0.430 119.355 119.800 -0.025 0.000 0.779 168 Q HA -0.328 4.012 4.340 -0.000 0.000 0.325 168 Q C 0.382 176.369 176.000 -0.021 0.000 1.064 168 Q CA 1.083 56.871 55.803 -0.024 0.000 0.456 168 Q CB -1.097 27.628 28.738 -0.022 0.000 5.212 168 Q HN 0.744 nan 8.270 nan 0.000 0.389 169 N N 0.512 119.201 118.700 -0.019 0.000 2.036 169 N HA -0.009 4.731 4.740 -0.000 0.000 0.288 169 N C -1.019 174.476 175.510 -0.025 0.000 1.293 169 N CA 0.504 53.543 53.050 -0.018 0.000 0.808 169 N CB 0.043 38.520 38.487 -0.016 0.000 1.040 169 N HN 0.292 nan 8.380 nan 0.000 0.489 170 L N 2.614 123.821 121.223 -0.027 0.000 2.635 170 L HA 0.068 4.408 4.340 -0.000 0.000 0.251 170 L C -0.587 176.256 176.870 -0.045 0.000 1.056 170 L CA -0.573 54.243 54.840 -0.040 0.000 0.936 170 L CB 1.194 43.232 42.059 -0.035 0.000 1.162 170 L HN 0.623 nan 8.230 nan 0.000 0.481 171 E N 0.894 121.056 120.200 -0.064 0.000 2.537 171 E HA 0.021 4.371 4.350 -0.000 0.000 0.269 171 E C -0.494 176.058 176.600 -0.080 0.000 1.038 171 E CA 0.589 56.944 56.400 -0.074 0.000 0.977 171 E CB 1.029 30.658 29.700 -0.118 0.000 0.973 171 E HN 0.243 nan 8.360 nan 0.000 0.456 172 V N 4.297 124.175 119.914 -0.061 0.000 2.863 172 V HA 0.236 4.356 4.120 -0.000 0.000 0.307 172 V C 0.693 176.738 176.094 -0.081 0.000 1.061 172 V CA -0.337 61.933 62.300 -0.050 0.000 1.024 172 V CB 1.691 33.505 31.823 -0.016 0.000 1.049 172 V HN 0.646 nan 8.190 nan 0.000 0.471 173 V N 3.237 123.111 119.914 -0.066 0.000 2.790 173 V HA 0.354 4.474 4.120 -0.000 0.000 0.204 173 V C 0.490 176.573 176.094 -0.017 0.000 1.189 173 V CA 0.504 62.763 62.300 -0.067 0.000 1.268 173 V CB -0.101 31.690 31.823 -0.054 0.000 0.913 173 V HN 0.933 nan 8.190 nan 0.000 0.502 174 E N -0.749 119.449 120.200 -0.003 0.000 2.356 174 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 174 E C -1.934 174.668 176.600 0.004 0.000 0.904 174 E CA -0.673 55.733 56.400 0.010 0.000 0.757 174 E CB 2.092 31.808 29.700 0.026 0.000 1.232 174 E HN 0.218 nan 8.360 nan 0.000 0.442 175 I N 3.655 124.225 120.570 -0.001 0.000 2.330 175 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 175 I C 0.318 176.436 176.117 0.001 0.000 1.001 175 I CA -0.225 61.074 61.300 -0.003 0.000 1.193 175 I CB 0.970 38.959 38.000 -0.018 0.000 1.345 175 I HN 0.569 nan 8.210 nan 0.000 0.461 176 R N 3.447 123.950 120.500 0.006 0.000 2.943 176 R HA 0.825 5.165 4.340 -0.000 0.000 0.246 176 R C -0.249 176.054 176.300 0.006 0.000 1.201 176 R CA -0.638 55.466 56.100 0.007 0.000 1.056 176 R CB 1.839 32.145 30.300 0.010 0.000 1.243 176 R HN 0.686 nan 8.270 nan 0.000 0.498 177 A N 0.153 122.976 122.820 0.006 0.000 2.466 177 A HA 0.510 4.830 4.320 -0.000 0.000 0.238 177 A C 0.139 177.728 177.584 0.008 0.000 1.074 177 A CA 0.873 52.913 52.037 0.006 0.000 0.774 177 A CB -0.145 18.858 19.000 0.005 0.000 1.015 177 A HN 0.929 nan 8.150 nan 0.000 0.498 178 G N 0.038 108.843 108.800 0.008 0.000 2.340 178 G HA2 0.277 4.237 3.960 -0.000 0.000 0.527 178 G HA3 0.277 4.237 3.960 -0.000 0.000 0.527 178 G C -0.576 174.330 174.900 0.011 0.000 1.381 178 G CA -0.188 44.917 45.100 0.009 0.000 1.001 178 G HN 0.965 nan 8.290 nan 0.000 0.626 179 E N 1.663 121.869 120.200 0.010 0.000 2.467 179 E HA 0.305 4.655 4.350 -0.000 0.000 0.321 179 E C 0.623 177.234 176.600 0.018 0.000 1.388 179 E CA 0.298 56.705 56.400 0.012 0.000 1.508 179 E CB -0.957 28.746 29.700 0.005 0.000 1.250 179 E HN 0.619 nan 8.360 nan 0.000 0.500 180 N N 1.118 119.832 118.700 0.023 0.000 4.119 180 N HA -0.209 4.531 4.740 -0.000 0.000 0.319 180 N C -0.406 175.122 175.510 0.030 0.000 2.191 180 N CA 0.964 54.032 53.050 0.031 0.000 2.993 180 N CB -0.687 37.825 38.487 0.042 0.000 0.292 180 N HN 0.321 nan 8.380 nan 0.000 0.761 181 L N 1.500 122.741 121.223 0.030 0.000 3.223 181 L HA 0.522 4.862 4.340 -0.000 0.000 0.168 181 L C 0.379 177.268 176.870 0.033 0.000 1.239 181 L CA -0.320 54.537 54.840 0.028 0.000 0.856 181 L CB 0.071 42.142 42.059 0.020 0.000 1.415 181 L HN 0.725 nan 8.230 nan 0.000 0.562 182 I N 1.075 121.662 120.570 0.028 0.000 8.362 182 I HA -0.230 3.940 4.170 -0.000 0.000 0.126 182 I C -1.518 174.610 176.117 0.018 0.000 1.855 182 I CA -0.065 61.253 61.300 0.029 0.000 2.037 182 I CB -0.654 37.373 38.000 0.045 0.000 3.817 182 I HN 0.083 nan 8.210 nan 0.000 0.169 183 L N 6.903 128.130 121.223 0.007 0.000 2.397 183 L HA 0.974 5.314 4.340 -0.000 0.000 0.251 183 L C 0.017 176.874 176.870 -0.021 0.000 1.064 183 L CA -0.552 54.284 54.840 -0.007 0.000 0.859 183 L CB 1.765 43.816 42.059 -0.013 0.000 1.468 183 L HN 0.523 nan 8.230 nan 0.000 0.411 184 V N -2.622 117.270 119.914 -0.037 0.000 3.065 184 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 184 V C -1.428 174.615 176.094 -0.084 0.000 1.412 184 V CA -0.893 61.373 62.300 -0.055 0.000 1.039 184 V CB 2.020 33.819 31.823 -0.039 0.000 1.077 184 V HN 0.696 nan 8.190 nan 0.000 0.473 185 K N 0.199 120.540 120.400 -0.100 0.000 2.740 185 K HA 0.618 4.938 4.320 -0.000 0.000 0.246 185 K C -0.472 176.070 176.600 -0.097 0.000 1.021 185 K CA 0.316 56.529 56.287 -0.123 0.000 1.021 185 K CB 0.988 33.362 32.500 -0.210 0.000 1.233 185 K HN 2.048 nan 8.250 nan 0.000 0.497 186 G N 2.865 111.623 108.800 -0.070 0.000 2.423 186 G HA2 0.320 4.280 3.960 -0.000 0.000 0.234 186 G HA3 0.320 4.280 3.960 -0.000 0.000 0.234 186 G C 0.363 175.239 174.900 -0.040 0.000 2.480 186 G CA -0.118 44.950 45.100 -0.055 0.000 0.953 186 G HN 1.107 nan 8.290 nan 0.000 0.575 187 A N 0.186 122.986 122.820 -0.034 0.000 1.345 187 A HA -0.026 4.294 4.320 -0.000 0.000 0.222 187 A C 1.494 179.064 177.584 -0.024 0.000 0.343 187 A CA 2.000 54.021 52.037 -0.026 0.000 1.095 187 A CB -1.672 17.313 19.000 -0.025 0.000 1.469 187 A HN 2.694 nan 8.150 nan 0.000 0.722 188 I N -0.724 119.831 120.570 -0.025 0.000 8.900 188 I HA -0.119 4.051 4.170 -0.000 0.000 0.126 188 I C -1.237 174.869 176.117 -0.018 0.000 1.856 188 I CA 0.957 62.244 61.300 -0.021 0.000 2.051 188 I CB -0.367 37.622 38.000 -0.019 0.000 3.903 188 I HN 0.734 nan 8.210 nan 0.000 0.173 189 P HA 0.536 nan 4.420 nan 0.000 0.323 189 P C -0.047 177.244 177.300 -0.016 0.000 1.309 189 P CA 0.608 63.699 63.100 -0.016 0.000 0.739 189 P CB 0.560 32.251 31.700 -0.016 0.000 1.454 190 G N -1.061 107.730 108.800 -0.015 0.000 3.445 190 G HA2 0.123 4.083 3.960 -0.000 0.000 0.634 190 G HA3 0.123 4.083 3.960 -0.000 0.000 0.634 190 G C 0.180 175.071 174.900 -0.015 0.000 0.909 190 G CA -0.295 44.795 45.100 -0.017 0.000 0.740 190 G HN 0.630 nan 8.290 nan 0.000 0.441 191 A N 3.040 125.852 122.820 -0.013 0.000 2.524 191 A HA 0.480 4.800 4.320 -0.000 0.000 0.271 191 A C 1.440 179.017 177.584 -0.011 0.000 1.097 191 A CA 1.616 53.646 52.037 -0.011 0.000 0.791 191 A CB -0.584 18.409 19.000 -0.010 0.000 1.028 191 A HN 2.321 nan 8.150 nan 0.000 0.518 192 N N 1.382 120.077 118.700 -0.008 0.000 1.613 192 N HA -0.275 4.465 4.740 -0.000 0.000 0.146 192 N C 0.997 176.503 175.510 -0.007 0.000 0.527 192 N CA 1.781 54.828 53.050 -0.005 0.000 1.174 192 N CB -1.322 37.164 38.487 -0.002 0.000 1.340 192 N HN 1.004 nan 8.380 nan 0.000 0.437 193 G N 0.957 109.753 108.800 -0.007 0.000 3.197 193 G HA2 0.448 4.408 3.960 -0.000 0.000 0.257 193 G HA3 0.448 4.408 3.960 -0.000 0.000 0.257 193 G C 0.662 175.539 174.900 -0.038 0.000 0.835 193 G CA 0.513 45.605 45.100 -0.013 0.000 2.001 193 G HN 0.748 nan 8.290 nan 0.000 0.625 194 G N -0.049 108.728 108.800 -0.038 0.000 2.597 194 G HA2 0.345 4.305 3.960 -0.000 0.000 0.194 194 G HA3 0.345 4.305 3.960 -0.000 0.000 0.194 194 G C 0.775 175.624 174.900 -0.085 0.000 1.625 194 G CA 0.342 45.412 45.100 -0.050 0.000 1.050 194 G HN 0.406 nan 8.290 nan 0.000 0.531 195 L N -3.030 118.147 121.223 -0.076 0.000 2.024 195 L HA 0.277 4.617 4.340 -0.000 0.000 0.137 195 L C -0.377 176.457 176.870 -0.060 0.000 1.357 195 L CA -0.210 54.570 54.840 -0.101 0.000 1.059 195 L CB -0.037 41.959 42.059 -0.104 0.000 2.165 195 L HN 0.325 nan 8.230 nan 0.000 0.478 196 V N 1.093 120.981 119.914 -0.044 0.000 3.456 196 V HA -0.201 3.919 4.120 -0.000 0.000 0.495 196 V C 0.917 176.996 176.094 -0.025 0.000 0.682 196 V CA 0.380 62.662 62.300 -0.030 0.000 2.042 196 V CB -0.758 31.052 31.823 -0.023 0.000 2.479 196 V HN 0.204 nan 8.190 nan 0.000 0.506 197 V N 4.614 124.514 119.914 -0.023 0.000 2.591 197 V HA 0.082 4.202 4.120 -0.000 0.000 0.249 197 V C 0.965 177.048 176.094 -0.019 0.000 1.053 197 V CA 1.361 63.649 62.300 -0.019 0.000 1.068 197 V CB -0.484 31.327 31.823 -0.021 0.000 0.689 197 V HN 0.940 nan 8.190 nan 0.000 0.462 198 L N 0.048 121.258 121.223 -0.022 0.000 2.883 198 L HA -0.173 4.167 4.340 -0.000 0.000 0.559 198 L C -0.245 176.605 176.870 -0.033 0.000 1.001 198 L CA 0.098 54.925 54.840 -0.021 0.000 1.291 198 L CB -0.564 41.488 42.059 -0.011 0.000 1.557 198 L HN 0.378 nan 8.230 nan 0.000 0.761 199 R N 2.173 122.650 120.500 -0.037 0.000 2.673 199 R HA 0.605 4.945 4.340 -0.000 0.000 0.281 199 R C -0.269 176.004 176.300 -0.045 0.000 0.991 199 R CA -0.039 56.031 56.100 -0.051 0.000 0.896 199 R CB 2.127 32.386 30.300 -0.069 0.000 1.201 199 R HN 0.537 nan 8.270 nan 0.000 0.457 200 S N 2.149 117.818 115.700 -0.052 0.000 2.550 200 S HA 0.155 4.625 4.470 -0.000 0.000 0.285 200 S C -0.023 174.559 174.600 -0.030 0.000 1.326 200 S CA 0.181 58.358 58.200 -0.038 0.000 1.037 200 S CB 0.167 63.341 63.200 -0.044 0.000 0.838 200 S HN 0.762 nan 8.310 nan 0.000 0.519 201 A N 3.204 126.017 122.820 -0.012 0.000 2.547 201 A HA 0.389 4.709 4.320 -0.000 0.000 0.269 201 A C 0.527 178.100 177.584 -0.019 0.000 1.041 201 A CA 0.675 52.707 52.037 -0.009 0.000 0.855 201 A CB -1.260 17.744 19.000 0.006 0.000 0.934 201 A HN 1.426 nan 8.150 nan 0.000 0.521 202 A N 3.596 126.401 122.820 -0.025 0.000 2.340 202 A HA 0.695 5.015 4.320 -0.000 0.000 0.297 202 A C 0.442 178.012 177.584 -0.023 0.000 1.195 202 A CA -0.579 51.439 52.037 -0.031 0.000 0.769 202 A CB 0.949 19.920 19.000 -0.048 0.000 1.163 202 A HN 0.837 nan 8.150 nan 0.000 0.472 203 K N 1.318 121.707 120.400 -0.017 0.000 2.611 203 K HA 0.515 4.835 4.320 -0.000 0.000 0.209 203 K C 0.078 176.672 176.600 -0.010 0.000 1.658 203 K CA 0.457 56.736 56.287 -0.012 0.000 1.080 203 K CB 1.102 33.597 32.500 -0.008 0.000 1.430 203 K HN 1.910 nan 8.250 nan 0.000 0.596 204 A N 1.974 124.788 122.820 -0.009 0.000 2.429 204 A HA -0.130 4.190 4.320 -0.000 0.000 0.684 204 A C 0.200 177.782 177.584 -0.003 0.000 0.143 204 A CA 0.579 52.612 52.037 -0.006 0.000 0.046 204 A CB -1.218 17.778 19.000 -0.007 0.000 3.961 204 A HN 0.243 nan 8.150 nan 0.000 0.546 205 S N 0.000 115.700 115.700 -0.000 0.000 2.498 205 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 205 S CA 0.000 58.201 58.200 0.002 0.000 1.107 205 S CB 0.000 63.202 63.200 0.004 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517