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 1o1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAWE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY RXXXVLSPAD DATA SEQUENCE KTNVKAAWGK VGAHAGEYGA EAWERMFLSF PTTKTYFPHF DLSHGSAQVK DATA SEQUENCE GHGKKVADAL TNAVAHVDDM PNALSALSDL HAHKLRVDPV NFKLLSHCLL DATA SEQUENCE VTLAAHLPAE FTPAVHASLD KFLASVSTVL TSKYR 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 L N 3.619 124.857 121.223 0.025 0.000 2.260 2 L HA 0.609 4.948 4.340 -0.001 0.000 0.289 2 L C 1.176 178.062 176.870 0.027 0.000 1.057 2 L CA -0.571 54.292 54.840 0.039 0.000 0.811 2 L CB 1.493 43.592 42.059 0.067 0.000 1.184 2 L HN 0.728 nan 8.230 nan 0.000 0.429 3 S N 3.325 119.039 115.700 0.023 0.000 2.580 3 S HA 0.203 4.672 4.470 -0.001 0.000 0.266 3 S C -1.814 172.793 174.600 0.012 0.000 1.354 3 S CA -0.932 57.278 58.200 0.016 0.000 1.008 3 S CB 0.687 63.895 63.200 0.013 0.000 0.898 3 S HN 0.426 nan 8.310 nan 0.000 0.555 4 P HA 0.086 nan 4.420 nan 0.000 0.219 4 P C 1.439 178.739 177.300 -0.000 0.000 1.150 4 P CA 1.488 64.590 63.100 0.003 0.000 0.814 4 P CB -0.273 31.429 31.700 0.002 0.000 0.787 5 A N 0.029 122.849 122.820 0.000 0.000 1.930 5 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 5 A C 2.031 179.614 177.584 -0.002 0.000 1.175 5 A CA 1.785 53.820 52.037 -0.002 0.000 0.627 5 A CB -1.347 17.651 19.000 -0.002 0.000 0.815 5 A HN 0.063 nan 8.150 nan 0.000 0.443 6 D N 0.142 120.544 120.400 0.004 0.000 2.104 6 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 6 D C 1.911 178.206 176.300 -0.009 0.000 0.994 6 D CA 1.513 55.518 54.000 0.008 0.000 0.830 6 D CB -0.249 40.568 40.800 0.027 0.000 0.959 6 D HN 0.541 nan 8.370 nan 0.000 0.452 7 K N 0.058 120.452 120.400 -0.010 0.000 2.147 7 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 7 K C 2.146 178.719 176.600 -0.044 0.000 1.049 7 K CA 1.047 57.313 56.287 -0.035 0.000 0.936 7 K CB -0.225 32.265 32.500 -0.017 0.000 0.722 7 K HN 0.045 nan 8.250 nan 0.000 0.446 8 T N 1.642 116.182 114.554 -0.024 0.000 2.746 8 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 8 T C 1.599 176.288 174.700 -0.017 0.000 1.039 8 T CA 1.280 63.369 62.100 -0.018 0.000 1.142 8 T CB -0.212 68.650 68.868 -0.009 0.000 0.866 8 T HN 0.211 nan 8.240 nan 0.000 0.444 9 N N 0.963 119.654 118.700 -0.016 0.000 2.188 9 N HA -0.047 4.692 4.740 -0.001 0.000 0.184 9 N C 1.965 177.468 175.510 -0.011 0.000 1.018 9 N CA 0.723 53.769 53.050 -0.007 0.000 0.858 9 N CB -0.624 37.859 38.487 -0.006 0.000 0.989 9 N HN 0.226 nan 8.380 nan 0.000 0.426 10 V N 1.802 121.680 119.914 -0.061 0.000 2.358 10 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 10 V C 2.126 178.178 176.094 -0.071 0.000 1.047 10 V CA 1.407 63.628 62.300 -0.132 0.000 1.035 10 V CB -0.348 31.239 31.823 -0.394 0.000 0.658 10 V HN 0.304 nan 8.190 nan 0.000 0.452 11 K N 0.612 120.973 120.400 -0.065 0.000 2.097 11 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 11 K C 2.314 178.945 176.600 0.051 0.000 1.050 11 K CA 1.398 57.682 56.287 -0.005 0.000 0.938 11 K CB -0.379 32.105 32.500 -0.026 0.000 0.718 11 K HN 0.461 nan 8.250 nan 0.000 0.442 12 A N 1.736 124.576 122.820 0.033 0.000 1.898 12 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 12 A C 2.400 180.028 177.584 0.073 0.000 1.181 12 A CA 1.732 53.795 52.037 0.043 0.000 0.620 12 A CB -0.560 18.458 19.000 0.029 0.000 0.819 12 A HN 0.315 nan 8.150 nan 0.000 0.442 13 A N -1.631 121.248 122.820 0.099 0.000 1.872 13 A HA -0.138 4.181 4.320 -0.001 0.000 0.214 13 A C 2.155 179.853 177.584 0.191 0.000 1.187 13 A CA 1.207 53.331 52.037 0.145 0.000 0.614 13 A CB -0.843 18.260 19.000 0.173 0.000 0.826 13 A HN 0.812 nan 8.150 nan 0.000 0.442 14 W N 0.720 122.014 121.300 -0.011 0.000 2.388 14 W HA -0.105 4.554 4.660 -0.002 0.000 0.294 14 W C 2.115 178.637 176.519 0.005 0.000 1.212 14 W CA 1.244 58.587 57.345 -0.004 0.000 1.271 14 W CB -0.271 29.150 29.460 -0.066 0.000 1.126 14 W HN 0.411 nan 8.180 nan 0.000 0.535 15 G N 1.087 109.946 108.800 0.098 0.000 2.446 15 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.217 15 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.217 15 G C 1.392 176.255 174.900 -0.062 0.000 1.168 15 G CA 1.577 46.679 45.100 0.003 0.000 0.771 15 G HN 0.204 nan 8.290 nan 0.000 0.551 16 K N 0.293 120.681 120.400 -0.020 0.000 2.152 16 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 16 K C 2.398 178.971 176.600 -0.046 0.000 1.048 16 K CA 1.265 57.546 56.287 -0.010 0.000 0.933 16 K CB -0.545 31.978 32.500 0.038 0.000 0.721 16 K HN 0.184 nan 8.250 nan 0.000 0.447 17 V N 0.045 119.871 119.914 -0.146 0.000 2.261 17 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 17 V C 1.842 177.726 176.094 -0.350 0.000 1.047 17 V CA 1.820 63.963 62.300 -0.261 0.000 1.015 17 V CB -1.352 30.070 31.823 -0.669 0.000 0.642 17 V HN 0.772 nan 8.190 nan 0.000 0.446 18 G N 0.090 108.644 108.800 -0.409 0.000 2.629 18 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.313 18 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.313 18 G C 1.094 175.786 174.900 -0.347 0.000 1.217 18 G CA 0.759 45.673 45.100 -0.309 0.000 0.994 18 G HN 1.268 nan 8.290 nan 0.000 0.549 19 A N -0.895 121.703 122.820 -0.369 0.000 2.235 19 A HA 0.262 4.581 4.320 -0.001 0.000 0.208 19 A C 1.657 178.935 177.584 -0.510 0.000 1.172 19 A CA 1.684 53.487 52.037 -0.389 0.000 0.786 19 A CB -0.388 18.389 19.000 -0.373 0.000 0.804 19 A HN 0.686 nan 8.150 nan 0.000 0.479 20 H N -0.810 117.969 119.070 -0.485 0.000 2.539 20 H HA 0.280 4.835 4.556 -0.002 0.000 0.267 20 H C 2.194 177.051 175.328 -0.785 0.000 0.982 20 H CA 0.542 56.136 56.048 -0.758 0.000 1.146 20 H CB -0.095 28.885 29.762 -1.303 0.000 1.382 20 H HN 0.546 nan 8.280 nan 0.000 0.577 21 A N 0.835 123.393 122.820 -0.438 0.000 1.917 21 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 21 A C 2.756 180.295 177.584 -0.075 0.000 1.182 21 A CA 1.688 53.553 52.037 -0.287 0.000 0.633 21 A CB -1.059 17.825 19.000 -0.194 0.000 0.819 21 A HN 0.456 nan 8.150 nan 0.000 0.448 22 G N -0.245 108.510 108.800 -0.076 0.000 2.480 22 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.216 22 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.216 22 G C 1.514 176.427 174.900 0.023 0.000 1.200 22 G CA 1.234 46.331 45.100 -0.004 0.000 0.782 22 G HN 0.748 nan 8.290 nan 0.000 0.554 23 E N -0.851 119.333 120.200 -0.026 0.000 2.106 23 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 23 E C 2.192 178.887 176.600 0.158 0.000 0.984 23 E CA 0.824 57.247 56.400 0.038 0.000 0.806 23 E CB -0.326 29.378 29.700 0.007 0.000 0.750 23 E HN 0.451 nan 8.360 nan 0.000 0.458 24 Y N 0.782 121.032 120.300 -0.082 0.000 2.181 24 Y HA 0.004 4.553 4.550 -0.002 0.000 0.288 24 Y C 2.632 178.556 175.900 0.039 0.000 1.146 24 Y CA 1.077 59.118 58.100 -0.099 0.000 1.164 24 Y CB -1.260 37.100 38.460 -0.166 0.000 0.982 24 Y HN 0.228 nan 8.280 nan 0.000 0.515 25 G N -0.370 108.590 108.800 0.267 0.000 2.440 25 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 25 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 25 G C 1.968 177.082 174.900 0.357 0.000 1.154 25 G CA 1.289 46.575 45.100 0.310 0.000 0.767 25 G HN 0.456 nan 8.290 nan 0.000 0.552 26 A N 0.592 123.560 122.820 0.247 0.000 1.930 26 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 26 A C 2.145 179.860 177.584 0.219 0.000 1.175 26 A CA 1.974 54.147 52.037 0.226 0.000 0.627 26 A CB -0.450 18.624 19.000 0.123 0.000 0.815 26 A HN 0.492 nan 8.150 nan 0.000 0.443 27 E N -0.001 120.307 120.200 0.179 0.000 2.077 27 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 27 E C 2.108 178.762 176.600 0.091 0.000 0.989 27 E CA 1.099 57.584 56.400 0.142 0.000 0.800 27 E CB -0.266 29.515 29.700 0.135 0.000 0.746 27 E HN 0.536 nan 8.360 nan 0.000 0.452 28 A N 0.375 123.240 122.820 0.074 0.000 1.902 28 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 28 A C 1.796 179.273 177.584 -0.179 0.000 1.181 28 A CA 1.442 53.441 52.037 -0.063 0.000 0.623 28 A CB -1.133 17.815 19.000 -0.087 0.000 0.818 28 A HN 0.514 nan 8.150 nan 0.000 0.443 29 W N -0.217 121.003 121.300 -0.134 0.000 2.381 29 W HA -0.063 4.596 4.660 -0.001 0.000 0.301 29 W C 2.333 178.561 176.519 -0.485 0.000 1.205 29 W CA 1.322 58.436 57.345 -0.385 0.000 1.285 29 W CB -0.214 29.086 29.460 -0.266 0.000 1.133 29 W HN 0.547 nan 8.180 nan 0.000 0.521 30 E N 0.663 120.912 120.200 0.083 0.000 2.085 30 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 30 E C 2.154 178.800 176.600 0.076 0.000 0.994 30 E CA 1.456 57.949 56.400 0.156 0.000 0.801 30 E CB -0.128 29.701 29.700 0.214 0.000 0.743 30 E HN 0.242 nan 8.360 nan 0.000 0.453 31 R N -0.074 120.431 120.500 0.008 0.000 2.081 31 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 31 R C 2.558 178.838 176.300 -0.033 0.000 1.131 31 R CA 1.770 57.856 56.100 -0.022 0.000 0.960 31 R CB -0.331 29.937 30.300 -0.053 0.000 0.856 31 R HN 0.350 nan 8.270 nan 0.000 0.436 32 M N -0.066 119.480 119.600 -0.091 0.000 2.086 32 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 32 M C 1.417 177.783 176.300 0.111 0.000 1.067 32 M CA 1.727 57.027 55.300 -0.000 0.000 1.116 32 M CB -0.019 32.439 32.600 -0.236 0.000 1.348 32 M HN 0.023 nan 8.290 nan 0.000 0.407 33 F N 0.608 120.642 119.950 0.141 0.000 2.161 33 F HA -0.184 4.343 4.527 0.000 0.000 0.300 33 F C 2.102 177.949 175.800 0.078 0.000 1.089 33 F CA 1.211 59.290 58.000 0.132 0.000 1.282 33 F CB -1.115 37.954 39.000 0.115 0.000 1.010 33 F HN 0.161 nan 8.300 nan 0.000 0.485 34 L N -1.473 119.872 121.223 0.203 0.000 2.095 34 L HA -0.140 4.199 4.340 -0.001 0.000 0.204 34 L C 2.336 179.183 176.870 -0.039 0.000 1.080 34 L CA 1.117 56.005 54.840 0.080 0.000 0.759 34 L CB -0.547 41.539 42.059 0.044 0.000 0.914 34 L HN -0.009 nan 8.230 nan 0.000 0.439 35 S N -1.016 114.583 115.700 -0.169 0.000 2.446 35 S HA 0.093 4.562 4.470 -0.001 0.000 0.225 35 S C 0.183 174.324 174.600 -0.765 0.000 1.016 35 S CA 0.510 58.395 58.200 -0.526 0.000 0.943 35 S CB 0.144 62.860 63.200 -0.807 0.000 0.786 35 S HN 0.165 nan 8.310 nan 0.000 0.508 36 F N 0.743 120.752 119.950 0.098 0.000 2.622 36 F HA 0.407 4.933 4.527 -0.002 0.000 0.338 36 F C -2.420 173.475 175.800 0.160 0.000 1.334 36 F CA -2.488 55.576 58.000 0.108 0.000 1.179 36 F CB 1.001 40.054 39.000 0.089 0.000 1.471 36 F HN -0.064 nan 8.300 nan 0.000 0.576 37 P HA -0.145 nan 4.420 nan 0.000 0.221 37 P C 1.800 179.232 177.300 0.220 0.000 1.145 37 P CA 1.528 64.754 63.100 0.210 0.000 0.795 37 P CB -0.055 31.720 31.700 0.125 0.000 0.775 38 T N -3.697 110.992 114.554 0.224 0.000 2.929 38 T HA -0.161 4.189 4.350 -0.001 0.000 0.271 38 T C 1.662 176.519 174.700 0.262 0.000 1.085 38 T CA 1.870 64.085 62.100 0.192 0.000 1.125 38 T CB -1.787 67.183 68.868 0.168 0.000 0.874 38 T HN 0.229 nan 8.240 nan 0.000 0.494 39 T N -0.115 114.666 114.554 0.378 0.000 3.007 39 T HA 0.075 4.424 4.350 -0.001 0.000 0.270 39 T C 1.742 176.826 174.700 0.640 0.000 1.107 39 T CA 0.527 62.953 62.100 0.544 0.000 1.118 39 T CB -0.453 68.732 68.868 0.529 0.000 0.889 39 T HN 0.445 nan 8.240 nan 0.000 0.506 40 K N 1.388 122.036 120.400 0.413 0.000 2.362 40 K HA -0.054 4.265 4.320 -0.001 0.000 0.200 40 K C 2.512 179.204 176.600 0.153 0.000 1.046 40 K CA 1.489 57.889 56.287 0.190 0.000 0.952 40 K CB -0.414 32.100 32.500 0.023 0.000 0.753 40 K HN 0.686 nan 8.250 nan 0.000 0.466 41 T N -1.939 112.668 114.554 0.087 0.000 3.007 41 T HA -0.139 4.210 4.350 -0.001 0.000 0.270 41 T C 1.417 175.967 174.700 -0.250 0.000 1.107 41 T CA 0.834 62.862 62.100 -0.120 0.000 1.118 41 T CB -0.277 68.442 68.868 -0.250 0.000 0.889 41 T HN 0.190 nan 8.240 nan 0.000 0.506 42 Y N -0.056 120.263 120.300 0.032 0.000 2.466 42 Y HA 0.425 4.974 4.550 -0.000 0.000 0.272 42 Y C 0.440 175.997 175.900 -0.570 0.000 1.169 42 Y CA -0.844 57.110 58.100 -0.244 0.000 1.285 42 Y CB 0.092 38.371 38.460 -0.301 0.000 1.078 42 Y HN 0.247 nan 8.280 nan 0.000 0.523 43 F N 0.343 120.283 119.950 -0.016 0.000 2.761 43 F HA 0.342 4.868 4.527 -0.002 0.000 0.367 43 F C -1.797 173.900 175.800 -0.173 0.000 1.386 43 F CA -2.047 55.789 58.000 -0.273 0.000 1.177 43 F CB 0.560 39.231 39.000 -0.547 0.000 1.092 43 F HN -0.106 nan 8.300 nan 0.000 0.517 44 P HA -0.149 nan 4.420 nan 0.000 0.233 44 P C 1.028 178.415 177.300 0.145 0.000 1.167 44 P CA 1.356 64.510 63.100 0.089 0.000 0.770 44 P CB -0.148 31.585 31.700 0.054 0.000 0.837 45 H N -2.920 116.180 119.070 0.050 0.000 2.526 45 H HA 0.225 4.780 4.556 -0.002 0.000 0.274 45 H C -0.192 175.328 175.328 0.321 0.000 0.999 45 H CA -0.552 55.573 56.048 0.128 0.000 1.157 45 H CB -0.619 29.201 29.762 0.097 0.000 1.407 45 H HN -0.011 nan 8.280 nan 0.000 0.568 46 F N 1.860 121.636 119.950 -0.290 0.000 2.458 46 F HA 0.238 4.763 4.527 -0.003 0.000 0.330 46 F C 0.304 176.017 175.800 -0.144 0.000 1.082 46 F CA -1.979 55.868 58.000 -0.255 0.000 0.995 46 F CB 1.576 40.393 39.000 -0.305 0.000 1.170 46 F HN -0.023 nan 8.300 nan 0.000 0.478 47 D N 3.046 123.429 120.400 -0.029 0.000 2.338 47 D HA 0.149 4.788 4.640 -0.001 0.000 0.255 47 D C 0.372 176.648 176.300 -0.040 0.000 1.237 47 D CA 0.308 54.283 54.000 -0.042 0.000 0.883 47 D CB 0.437 41.195 40.800 -0.070 0.000 1.087 47 D HN 0.480 nan 8.370 nan 0.000 0.485 48 L N 2.794 123.999 121.223 -0.030 0.000 2.653 48 L HA 0.082 4.421 4.340 -0.001 0.000 0.231 48 L C 0.965 177.849 176.870 0.023 0.000 1.153 48 L CA -0.302 54.513 54.840 -0.041 0.000 0.933 48 L CB -0.389 41.554 42.059 -0.193 0.000 1.175 48 L HN 0.324 nan 8.230 nan 0.000 0.473 49 S N -1.421 114.291 115.700 0.020 0.000 2.566 49 S HA -0.068 4.401 4.470 -0.001 0.000 0.280 49 S C 0.108 174.760 174.600 0.087 0.000 1.343 49 S CA -0.387 57.846 58.200 0.055 0.000 1.036 49 S CB 0.330 63.550 63.200 0.033 0.000 0.866 49 S HN 0.380 nan 8.310 nan 0.000 0.526 50 H N 1.402 120.495 119.070 0.039 0.000 3.004 50 H HA 0.391 4.945 4.556 -0.002 0.000 0.316 50 H C 1.541 176.890 175.328 0.036 0.000 1.014 50 H CA 1.393 57.471 56.048 0.050 0.000 1.454 50 H CB -0.314 29.474 29.762 0.044 0.000 1.472 50 H HN 1.220 nan 8.280 nan 0.000 0.571 51 G N 3.230 111.729 108.800 -0.502 0.000 2.176 51 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.253 51 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.253 51 G C 0.421 175.221 174.900 -0.167 0.000 0.979 51 G CA 0.393 45.257 45.100 -0.393 0.000 0.641 51 G HN 1.136 nan 8.290 nan 0.000 0.530 52 S N 0.208 115.840 115.700 -0.114 0.000 2.558 52 S HA 0.511 4.980 4.470 -0.001 0.000 0.293 52 S C 1.864 176.393 174.600 -0.119 0.000 1.292 52 S CA 0.678 58.817 58.200 -0.101 0.000 1.063 52 S CB 1.405 64.548 63.200 -0.095 0.000 0.831 52 S HN 1.822 nan 8.310 nan 0.000 0.499 53 A N 3.662 126.409 122.820 -0.123 0.000 2.019 53 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 53 A C 2.281 179.759 177.584 -0.176 0.000 1.164 53 A CA 1.701 53.665 52.037 -0.121 0.000 0.644 53 A CB -0.755 18.184 19.000 -0.101 0.000 0.805 53 A HN 0.963 nan 8.150 nan 0.000 0.449 54 Q N -0.732 118.890 119.800 -0.298 0.000 2.079 54 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 54 Q C 2.113 177.880 176.000 -0.388 0.000 0.974 54 Q CA 1.567 57.037 55.803 -0.555 0.000 0.840 54 Q CB -0.244 27.820 28.738 -1.123 0.000 0.898 54 Q HN 0.502 nan 8.270 nan 0.000 0.430 55 V N 1.378 121.168 119.914 -0.207 0.000 2.307 55 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 55 V C 2.031 178.140 176.094 0.024 0.000 1.045 55 V CA 1.695 64.001 62.300 0.011 0.000 1.024 55 V CB -0.463 31.412 31.823 0.088 0.000 0.651 55 V HN 0.308 nan 8.190 nan 0.000 0.449 56 K N 0.476 120.863 120.400 -0.021 0.000 2.063 56 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 56 K C 2.266 178.868 176.600 0.002 0.000 1.048 56 K CA 1.676 57.959 56.287 -0.006 0.000 0.928 56 K CB -0.737 31.743 32.500 -0.033 0.000 0.713 56 K HN 0.551 nan 8.250 nan 0.000 0.442 57 G N 0.703 109.493 108.800 -0.016 0.000 2.402 57 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.216 57 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.216 57 G C 1.361 176.291 174.900 0.051 0.000 1.162 57 G CA 1.170 46.274 45.100 0.007 0.000 0.777 57 G HN 0.369 nan 8.290 nan 0.000 0.539 58 H N 0.760 119.806 119.070 -0.040 0.000 2.321 58 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 58 H C 2.710 177.964 175.328 -0.123 0.000 1.087 58 H CA 2.036 58.049 56.048 -0.058 0.000 1.319 58 H CB -0.618 29.112 29.762 -0.054 0.000 1.379 58 H HN 0.213 nan 8.280 nan 0.000 0.501 59 G N 0.185 108.917 108.800 -0.113 0.000 2.469 59 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.219 59 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.219 59 G C 1.758 176.690 174.900 0.052 0.000 1.150 59 G CA 1.259 46.358 45.100 -0.001 0.000 0.763 59 G HN 0.466 nan 8.290 nan 0.000 0.561 60 K N 0.905 121.325 120.400 0.033 0.000 2.097 60 K HA 0.040 4.359 4.320 -0.001 0.000 0.205 60 K C 2.340 178.973 176.600 0.054 0.000 1.050 60 K CA 1.320 57.636 56.287 0.049 0.000 0.938 60 K CB -0.263 32.254 32.500 0.028 0.000 0.718 60 K HN 0.247 nan 8.250 nan 0.000 0.442 61 K N 0.113 120.524 120.400 0.019 0.000 2.057 61 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 61 K C 2.010 178.638 176.600 0.048 0.000 1.049 61 K CA 1.587 57.892 56.287 0.031 0.000 0.931 61 K CB -0.241 32.272 32.500 0.022 0.000 0.714 61 K HN -0.001 nan 8.250 nan 0.000 0.440 62 V N 1.357 121.272 119.914 0.002 0.000 2.358 62 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 62 V C 2.376 178.593 176.094 0.206 0.000 1.047 62 V CA 1.900 64.267 62.300 0.111 0.000 1.035 62 V CB -0.571 31.377 31.823 0.207 0.000 0.658 62 V HN 0.339 nan 8.190 nan 0.000 0.452 63 A N -0.129 122.836 122.820 0.242 0.000 1.902 63 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 63 A C 1.986 179.781 177.584 0.352 0.000 1.181 63 A CA 2.046 54.302 52.037 0.366 0.000 0.623 63 A CB -0.625 18.568 19.000 0.322 0.000 0.818 63 A HN 0.519 nan 8.150 nan 0.000 0.443 64 D N 0.063 120.598 120.400 0.226 0.000 2.117 64 D HA -0.063 4.576 4.640 -0.001 0.000 0.197 64 D C 2.225 178.628 176.300 0.171 0.000 0.987 64 D CA 1.539 55.654 54.000 0.191 0.000 0.829 64 D CB -0.422 40.454 40.800 0.127 0.000 0.961 64 D HN 0.417 nan 8.370 nan 0.000 0.460 65 A N 0.359 123.266 122.820 0.145 0.000 1.933 65 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 65 A C 2.354 179.994 177.584 0.095 0.000 1.175 65 A CA 0.931 53.038 52.037 0.116 0.000 0.628 65 A CB -0.691 18.375 19.000 0.111 0.000 0.814 65 A HN 0.231 nan 8.150 nan 0.000 0.444 66 L N -1.034 120.243 121.223 0.090 0.000 2.109 66 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 66 L C 2.753 179.522 176.870 -0.169 0.000 1.086 66 L CA 1.562 56.372 54.840 -0.050 0.000 0.760 66 L CB -0.744 41.211 42.059 -0.173 0.000 0.910 66 L HN 0.326 nan 8.230 nan 0.000 0.437 67 T N -0.518 114.083 114.554 0.077 0.000 2.746 67 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 67 T C 1.698 176.450 174.700 0.088 0.000 1.039 67 T CA 1.782 63.999 62.100 0.196 0.000 1.142 67 T CB -0.333 68.799 68.868 0.439 0.000 0.866 67 T HN 0.286 nan 8.240 nan 0.000 0.444 68 N N 1.559 120.334 118.700 0.126 0.000 2.104 68 N HA -0.079 4.660 4.740 -0.001 0.000 0.190 68 N C 1.884 177.515 175.510 0.201 0.000 1.024 68 N CA 1.694 54.852 53.050 0.180 0.000 0.853 68 N CB -0.507 38.088 38.487 0.180 0.000 1.008 68 N HN 0.369 nan 8.380 nan 0.000 0.424 69 A N -0.095 122.802 122.820 0.128 0.000 1.902 69 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 69 A C 2.442 180.104 177.584 0.130 0.000 1.181 69 A CA 1.624 53.755 52.037 0.157 0.000 0.623 69 A CB -0.829 18.266 19.000 0.158 0.000 0.818 69 A HN 0.182 nan 8.150 nan 0.000 0.443 70 V N -0.139 119.746 119.914 -0.049 0.000 2.407 70 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 70 V C 3.011 179.025 176.094 -0.132 0.000 1.055 70 V CA 1.825 63.988 62.300 -0.229 0.000 1.049 70 V CB -1.209 30.347 31.823 -0.445 0.000 0.662 70 V HN 0.601 nan 8.190 nan 0.000 0.455 71 A N -0.969 121.770 122.820 -0.134 0.000 1.972 71 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 71 A C 1.539 178.861 177.584 -0.436 0.000 1.169 71 A CA 1.298 53.161 52.037 -0.289 0.000 0.635 71 A CB -0.440 18.329 19.000 -0.384 0.000 0.810 71 A HN 0.725 nan 8.150 nan 0.000 0.446 72 H N -1.141 117.940 119.070 0.019 0.000 2.505 72 H HA 0.245 4.800 4.556 -0.001 0.000 0.260 72 H C 1.029 176.375 175.328 0.031 0.000 1.232 72 H CA 0.019 56.080 56.048 0.022 0.000 0.991 72 H CB 0.188 29.964 29.762 0.023 0.000 1.729 72 H HN 0.199 nan 8.280 nan 0.000 0.561 73 V N 0.667 120.632 119.914 0.084 0.000 2.720 73 V HA -0.192 3.927 4.120 -0.001 0.000 0.256 73 V C 1.283 177.426 176.094 0.082 0.000 1.082 73 V CA 1.876 64.236 62.300 0.099 0.000 1.101 73 V CB 0.036 31.891 31.823 0.053 0.000 0.693 73 V HN 0.451 nan 8.190 nan 0.000 0.479 74 D N -0.467 119.975 120.400 0.070 0.000 2.349 74 D HA 0.015 4.654 4.640 -0.001 0.000 0.224 74 D C 0.524 176.855 176.300 0.052 0.000 1.029 74 D CA 0.779 54.810 54.000 0.052 0.000 0.879 74 D CB 0.338 41.163 40.800 0.041 0.000 0.906 74 D HN 0.564 nan 8.370 nan 0.000 0.528 75 D N -0.320 120.123 120.400 0.072 0.000 3.078 75 D HA 0.135 4.774 4.640 -0.001 0.000 0.363 75 D C 1.429 177.751 176.300 0.037 0.000 1.391 75 D CA -0.105 53.923 54.000 0.046 0.000 0.754 75 D CB 0.114 40.940 40.800 0.043 0.000 1.238 75 D HN -0.200 nan 8.370 nan 0.000 0.500 76 M N 0.071 119.694 119.600 0.038 0.000 2.080 76 M HA -0.041 4.439 4.480 -0.001 0.000 0.260 76 M C -0.786 175.506 176.300 -0.014 0.000 1.068 76 M CA 1.778 57.092 55.300 0.023 0.000 1.109 76 M CB -1.134 31.469 32.600 0.005 0.000 1.342 76 M HN 0.114 nan 8.290 nan 0.000 0.405 77 P HA -0.142 nan 4.420 nan 0.000 0.216 77 P C 0.842 178.125 177.300 -0.028 0.000 1.150 77 P CA 1.400 64.479 63.100 -0.035 0.000 0.843 77 P CB -0.176 31.504 31.700 -0.034 0.000 0.787 78 N N -0.704 117.980 118.700 -0.027 0.000 2.250 78 N HA -0.051 4.688 4.740 -0.001 0.000 0.181 78 N C 1.620 177.097 175.510 -0.055 0.000 1.017 78 N CA 1.151 54.179 53.050 -0.036 0.000 0.866 78 N CB -0.760 37.703 38.487 -0.040 0.000 0.985 78 N HN -0.089 nan 8.380 nan 0.000 0.429 79 A N 0.112 122.891 122.820 -0.068 0.000 1.972 79 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 79 A C 1.700 179.263 177.584 -0.034 0.000 1.169 79 A CA 0.944 52.922 52.037 -0.097 0.000 0.635 79 A CB -0.458 18.497 19.000 -0.075 0.000 0.810 79 A HN 0.350 nan 8.150 nan 0.000 0.446 80 L N -0.256 120.958 121.223 -0.016 0.000 2.700 80 L HA 0.086 4.425 4.340 -0.001 0.000 0.234 80 L C 2.242 179.115 176.870 0.006 0.000 1.156 80 L CA 0.514 55.354 54.840 0.001 0.000 0.946 80 L CB 0.040 42.089 42.059 -0.016 0.000 1.216 80 L HN 0.473 nan 8.230 nan 0.000 0.493 81 S N 1.365 117.064 115.700 -0.002 0.000 2.372 81 S HA -0.305 4.164 4.470 -0.001 0.000 0.227 81 S C 2.184 176.800 174.600 0.027 0.000 1.044 81 S CA 1.851 60.054 58.200 0.005 0.000 1.050 81 S CB 0.053 63.253 63.200 -0.000 0.000 0.901 81 S HN 0.489 nan 8.310 nan 0.000 0.447 82 A N 1.276 124.117 122.820 0.035 0.000 1.898 82 A HA 0.130 4.449 4.320 -0.001 0.000 0.216 82 A C 2.384 180.017 177.584 0.083 0.000 1.181 82 A CA 1.457 53.526 52.037 0.053 0.000 0.620 82 A CB -0.851 18.179 19.000 0.050 0.000 0.819 82 A HN 0.589 nan 8.150 nan 0.000 0.442 83 L N -0.903 120.381 121.223 0.101 0.000 2.093 83 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 83 L C 2.898 179.903 176.870 0.225 0.000 1.085 83 L CA 1.283 56.235 54.840 0.187 0.000 0.755 83 L CB -0.394 41.762 42.059 0.161 0.000 0.904 83 L HN 0.409 nan 8.230 nan 0.000 0.435 84 S N -0.213 115.546 115.700 0.098 0.000 2.359 84 S HA -0.238 4.231 4.470 -0.001 0.000 0.223 84 S C 1.568 176.190 174.600 0.037 0.000 1.039 84 S CA 1.788 60.023 58.200 0.058 0.000 1.042 84 S CB -0.198 63.002 63.200 -0.000 0.000 0.915 84 S HN 0.429 nan 8.310 nan 0.000 0.439 85 D N 0.769 121.179 120.400 0.016 0.000 2.092 85 D HA -0.100 4.539 4.640 -0.001 0.000 0.193 85 D C 1.915 178.190 176.300 -0.042 0.000 0.994 85 D CA 0.865 54.845 54.000 -0.033 0.000 0.828 85 D CB -0.609 40.240 40.800 0.081 0.000 0.963 85 D HN 0.264 nan 8.370 nan 0.000 0.450 86 L N 0.351 121.601 121.223 0.045 0.000 2.012 86 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 86 L C 1.998 178.825 176.870 -0.072 0.000 1.073 86 L CA 1.987 56.830 54.840 0.004 0.000 0.748 86 L CB -0.608 41.461 42.059 0.018 0.000 0.891 86 L HN 0.103 nan 8.230 nan 0.000 0.431 87 H N -1.126 117.960 119.070 0.027 0.000 2.395 87 H HA 0.122 4.677 4.556 -0.001 0.000 0.299 87 H C 2.123 177.366 175.328 -0.141 0.000 1.070 87 H CA 1.263 57.356 56.048 0.076 0.000 1.356 87 H CB -0.243 29.692 29.762 0.289 0.000 1.401 87 H HN 0.486 nan 8.280 nan 0.000 0.524 88 A N 0.180 122.904 122.820 -0.161 0.000 1.897 88 A HA -0.137 4.182 4.320 -0.001 0.000 0.215 88 A C 1.447 178.736 177.584 -0.492 0.000 1.181 88 A CA 1.512 53.193 52.037 -0.593 0.000 0.620 88 A CB -0.147 18.557 19.000 -0.493 0.000 0.821 88 A HN 0.432 nan 8.150 nan 0.000 0.443 89 H N -1.174 117.810 119.070 -0.144 0.000 2.639 89 H HA 0.230 4.785 4.556 -0.002 0.000 0.267 89 H C 1.490 176.751 175.328 -0.112 0.000 0.958 89 H CA 0.984 56.961 56.048 -0.118 0.000 1.221 89 H CB 0.299 30.021 29.762 -0.067 0.000 1.446 89 H HN 0.487 nan 8.280 nan 0.000 0.512 90 K N 0.114 120.504 120.400 -0.017 0.000 2.313 90 K HA 0.205 4.525 4.320 -0.001 0.000 0.215 90 K C 2.121 178.666 176.600 -0.092 0.000 1.109 90 K CA 0.017 56.275 56.287 -0.049 0.000 0.895 90 K CB 0.303 32.772 32.500 -0.051 0.000 1.234 90 K HN -0.015 nan 8.250 nan 0.000 0.463 91 L N 0.843 121.983 121.223 -0.137 0.000 2.056 91 L HA -0.015 4.324 4.340 -0.001 0.000 0.207 91 L C 0.408 177.244 176.870 -0.057 0.000 1.078 91 L CA 0.727 55.484 54.840 -0.138 0.000 0.749 91 L CB -0.402 41.501 42.059 -0.260 0.000 0.901 91 L HN 0.227 nan 8.230 nan 0.000 0.433 92 R N -0.670 119.777 120.500 -0.088 0.000 3.336 92 R HA -0.123 4.216 4.340 -0.001 0.000 0.260 92 R C -0.792 175.571 176.300 0.104 0.000 1.032 92 R CA -0.052 55.984 56.100 -0.107 0.000 0.693 92 R CB -2.075 28.178 30.300 -0.078 0.000 1.134 92 R HN 0.063 nan 8.270 nan 0.000 0.433 93 V N 1.076 121.092 119.914 0.171 0.000 2.508 93 V HA 0.014 4.133 4.120 -0.001 0.000 0.281 93 V C 1.161 177.445 176.094 0.317 0.000 1.041 93 V CA -0.238 62.073 62.300 0.017 0.000 1.016 93 V CB 1.231 32.922 31.823 -0.219 0.000 0.984 93 V HN 0.246 nan 8.190 nan 0.000 0.478 94 D N 6.692 127.255 120.400 0.271 0.000 2.493 94 D HA 0.019 4.658 4.640 -0.001 0.000 0.240 94 D C -1.555 174.895 176.300 0.251 0.000 1.142 94 D CA -1.081 53.093 54.000 0.289 0.000 0.872 94 D CB 1.829 42.781 40.800 0.252 0.000 1.173 94 D HN 0.273 nan 8.370 nan 0.000 0.467 95 P HA -0.173 nan 4.420 nan 0.000 0.218 95 P C 1.491 178.898 177.300 0.178 0.000 1.146 95 P CA 0.834 64.009 63.100 0.126 0.000 0.813 95 P CB 0.053 31.672 31.700 -0.135 0.000 0.778 96 V N -2.790 117.181 119.914 0.095 0.000 2.759 96 V HA -0.168 3.951 4.120 -0.001 0.000 0.256 96 V C 1.766 177.866 176.094 0.010 0.000 1.080 96 V CA 1.768 64.089 62.300 0.035 0.000 1.101 96 V CB -1.353 30.480 31.823 0.016 0.000 0.698 96 V HN 0.091 nan 8.190 nan 0.000 0.477 97 N N 0.244 118.950 118.700 0.010 0.000 2.381 97 N HA -0.044 4.696 4.740 -0.001 0.000 0.182 97 N C 1.583 176.963 175.510 -0.218 0.000 1.025 97 N CA 1.699 54.675 53.050 -0.122 0.000 0.888 97 N CB -0.312 38.069 38.487 -0.176 0.000 0.965 97 N HN 0.600 nan 8.380 nan 0.000 0.438 98 F N 1.881 121.753 119.950 -0.131 0.000 2.171 98 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 98 F C 2.345 178.048 175.800 -0.161 0.000 1.090 98 F CA 1.033 58.941 58.000 -0.153 0.000 1.293 98 F CB -0.109 38.789 39.000 -0.171 0.000 1.013 98 F HN -0.084 nan 8.300 nan 0.000 0.486 99 K N 0.208 120.616 120.400 0.013 0.000 2.147 99 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 99 K C 1.971 178.499 176.600 -0.119 0.000 1.049 99 K CA 1.090 57.345 56.287 -0.054 0.000 0.936 99 K CB -0.309 32.147 32.500 -0.075 0.000 0.722 99 K HN 0.288 nan 8.250 nan 0.000 0.446 100 L N 0.364 121.450 121.223 -0.229 0.000 2.056 100 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 100 L C 2.374 179.123 176.870 -0.203 0.000 1.078 100 L CA 0.557 55.168 54.840 -0.382 0.000 0.749 100 L CB -0.463 41.251 42.059 -0.575 0.000 0.901 100 L HN 0.166 nan 8.230 nan 0.000 0.433 101 L N -0.492 120.578 121.223 -0.255 0.000 2.046 101 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 101 L C 2.602 179.349 176.870 -0.204 0.000 1.077 101 L CA 1.696 56.328 54.840 -0.347 0.000 0.747 101 L CB -0.495 41.238 42.059 -0.542 0.000 0.896 101 L HN 0.060 nan 8.230 nan 0.000 0.432 102 S N -1.211 114.425 115.700 -0.106 0.000 2.370 102 S HA -0.300 4.169 4.470 -0.001 0.000 0.226 102 S C 1.960 176.577 174.600 0.029 0.000 1.033 102 S CA 1.573 59.757 58.200 -0.027 0.000 1.011 102 S CB -0.641 62.560 63.200 0.002 0.000 0.852 102 S HN 0.782 nan 8.310 nan 0.000 0.457 103 H N 0.387 119.434 119.070 -0.039 0.000 2.353 103 H HA -0.047 4.508 4.556 -0.002 0.000 0.300 103 H C 2.076 177.416 175.328 0.020 0.000 1.090 103 H CA 1.766 57.824 56.048 0.018 0.000 1.327 103 H CB -0.679 29.101 29.762 0.030 0.000 1.383 103 H HN 0.385 nan 8.280 nan 0.000 0.508 104 C N 0.026 119.267 119.300 -0.097 0.000 2.446 104 C HA 0.014 4.473 4.460 -0.001 0.000 0.279 104 C C 2.907 177.790 174.990 -0.178 0.000 1.366 104 C CA 0.527 59.440 59.018 -0.176 0.000 1.763 104 C CB -1.063 26.618 27.740 -0.097 0.000 1.929 104 C HN 0.544 nan 8.230 nan 0.000 0.509 105 L N 0.158 121.303 121.223 -0.130 0.000 2.056 105 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 105 L C 2.574 179.422 176.870 -0.037 0.000 1.078 105 L CA 1.305 56.115 54.840 -0.051 0.000 0.749 105 L CB -0.510 41.559 42.059 0.017 0.000 0.901 105 L HN 0.362 nan 8.230 nan 0.000 0.433 106 L N -1.028 120.167 121.223 -0.046 0.000 2.017 106 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 106 L C 2.531 179.241 176.870 -0.266 0.000 1.073 106 L CA 1.003 55.813 54.840 -0.049 0.000 0.745 106 L CB -0.490 41.595 42.059 0.043 0.000 0.894 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 V N -0.552 119.164 119.914 -0.330 0.000 2.407 107 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 107 V C 2.527 178.425 176.094 -0.327 0.000 1.055 107 V CA 2.323 64.405 62.300 -0.363 0.000 1.049 107 V CB -0.749 30.863 31.823 -0.352 0.000 0.662 107 V HN 0.502 nan 8.190 nan 0.000 0.455 108 T N 0.305 114.714 114.554 -0.241 0.000 2.737 108 T HA -0.093 4.256 4.350 -0.001 0.000 0.265 108 T C 1.895 176.442 174.700 -0.255 0.000 1.038 108 T CA 1.410 63.395 62.100 -0.192 0.000 1.144 108 T CB -0.257 68.539 68.868 -0.120 0.000 0.866 108 T HN 0.289 nan 8.240 nan 0.000 0.434 109 L N 0.810 121.884 121.223 -0.249 0.000 2.017 109 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 109 L C 3.116 179.732 176.870 -0.424 0.000 1.073 109 L CA 1.321 56.024 54.840 -0.229 0.000 0.745 109 L CB -0.810 41.241 42.059 -0.014 0.000 0.894 109 L HN 0.258 nan 8.230 nan 0.000 0.432 110 A N 0.192 122.514 122.820 -0.829 0.000 1.908 110 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 110 A C 2.465 179.723 177.584 -0.543 0.000 1.181 110 A CA 1.969 53.333 52.037 -1.122 0.000 0.627 110 A CB -0.705 17.521 19.000 -1.291 0.000 0.818 110 A HN 0.433 nan 8.150 nan 0.000 0.445 111 A N -2.284 120.266 122.820 -0.451 0.000 2.066 111 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 111 A C 1.905 179.186 177.584 -0.505 0.000 1.157 111 A CA 1.365 53.145 52.037 -0.429 0.000 0.670 111 A CB -0.574 18.157 19.000 -0.448 0.000 0.804 111 A HN 0.687 nan 8.150 nan 0.000 0.453 112 H N -1.701 117.160 119.070 -0.348 0.000 2.750 112 H HA 0.330 4.885 4.556 -0.002 0.000 0.263 112 H C -0.117 175.115 175.328 -0.161 0.000 0.964 112 H CA 0.270 56.134 56.048 -0.306 0.000 1.205 112 H CB 0.505 29.886 29.762 -0.635 0.000 1.454 112 H HN 0.271 nan 8.280 nan 0.000 0.503 113 L N 3.049 124.242 121.223 -0.050 0.000 2.679 113 L HA 0.194 4.534 4.340 -0.001 0.000 0.238 113 L C -1.696 175.201 176.870 0.045 0.000 1.330 113 L CA -1.285 53.575 54.840 0.033 0.000 0.935 113 L CB 1.378 43.490 42.059 0.088 0.000 1.243 113 L HN -0.060 nan 8.230 nan 0.000 0.484 114 P HA -0.210 nan 4.420 nan 0.000 0.215 114 P C 1.486 178.829 177.300 0.072 0.000 1.157 114 P CA 1.508 64.625 63.100 0.028 0.000 0.868 114 P CB 0.491 32.190 31.700 -0.001 0.000 0.788 115 A N -0.044 122.813 122.820 0.062 0.000 1.930 115 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 115 A C 2.090 179.722 177.584 0.080 0.000 1.175 115 A CA 1.729 53.803 52.037 0.061 0.000 0.627 115 A CB -1.044 17.983 19.000 0.047 0.000 0.815 115 A HN 0.141 nan 8.150 nan 0.000 0.443 116 E N -1.502 118.761 120.200 0.104 0.000 2.250 116 E HA 0.101 4.450 4.350 -0.001 0.000 0.192 116 E C 0.361 177.050 176.600 0.148 0.000 0.986 116 E CA 0.063 56.530 56.400 0.112 0.000 0.849 116 E CB -0.105 29.665 29.700 0.118 0.000 0.797 116 E HN 0.524 nan 8.360 nan 0.000 0.482 117 F N 2.800 122.763 119.950 0.022 0.000 2.666 117 F HA 0.084 4.610 4.527 -0.001 0.000 0.362 117 F C 0.406 176.233 175.800 0.045 0.000 1.190 117 F CA -0.369 57.644 58.000 0.022 0.000 1.328 117 F CB -0.672 38.317 39.000 -0.019 0.000 1.682 117 F HN -0.180 nan 8.300 nan 0.000 0.623 118 T N 0.434 114.949 114.554 -0.065 0.000 2.788 118 T HA 0.234 4.583 4.350 -0.001 0.000 0.287 118 T C -1.502 173.109 174.700 -0.149 0.000 1.007 118 T CA -1.500 60.563 62.100 -0.061 0.000 1.005 118 T CB 1.120 69.972 68.868 -0.026 0.000 1.012 118 T HN 0.093 nan 8.240 nan 0.000 0.530 119 P HA -0.044 nan 4.420 nan 0.000 0.215 119 P C 1.628 178.864 177.300 -0.108 0.000 1.153 119 P CA 1.580 64.629 63.100 -0.084 0.000 0.853 119 P CB -0.316 31.356 31.700 -0.046 0.000 0.788 120 A N -0.874 121.899 122.820 -0.078 0.000 1.930 120 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 120 A C 2.318 179.863 177.584 -0.065 0.000 1.175 120 A CA 1.549 53.549 52.037 -0.061 0.000 0.627 120 A CB -1.553 17.424 19.000 -0.038 0.000 0.815 120 A HN 0.033 nan 8.150 nan 0.000 0.443 121 V N -0.579 119.282 119.914 -0.088 0.000 2.453 121 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 121 V C 2.349 178.368 176.094 -0.125 0.000 1.048 121 V CA 2.105 64.355 62.300 -0.083 0.000 1.049 121 V CB -1.022 30.760 31.823 -0.068 0.000 0.672 121 V HN 0.848 nan 8.190 nan 0.000 0.457 122 H N 0.446 119.228 119.070 -0.480 0.000 2.289 122 H HA -0.254 4.301 4.556 -0.001 0.000 0.296 122 H C 2.275 177.502 175.328 -0.169 0.000 1.091 122 H CA 1.748 57.467 56.048 -0.549 0.000 1.274 122 H CB 0.045 29.361 29.762 -0.743 0.000 1.364 122 H HN 0.412 nan 8.280 nan 0.000 0.490 123 A N 0.122 122.914 122.820 -0.047 0.000 1.883 123 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 123 A C 2.624 180.227 177.584 0.031 0.000 1.186 123 A CA 1.999 54.010 52.037 -0.044 0.000 0.624 123 A CB -0.923 18.034 19.000 -0.071 0.000 0.822 123 A HN 0.524 nan 8.150 nan 0.000 0.444 124 S N -0.309 115.408 115.700 0.028 0.000 2.368 124 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 124 S C 1.828 176.496 174.600 0.113 0.000 1.030 124 S CA 1.429 59.661 58.200 0.053 0.000 0.999 124 S CB -0.434 62.781 63.200 0.025 0.000 0.844 124 S HN 0.495 nan 8.310 nan 0.000 0.459 125 L N 0.917 122.217 121.223 0.130 0.000 2.056 125 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 125 L C 2.355 179.366 176.870 0.236 0.000 1.078 125 L CA 1.427 56.393 54.840 0.210 0.000 0.749 125 L CB -0.499 41.694 42.059 0.224 0.000 0.901 125 L HN 0.269 nan 8.230 nan 0.000 0.433 126 D N 0.039 120.559 120.400 0.201 0.000 2.117 126 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 126 D C 2.154 178.515 176.300 0.102 0.000 0.987 126 D CA 1.257 55.357 54.000 0.166 0.000 0.829 126 D CB 0.193 41.096 40.800 0.172 0.000 0.961 126 D HN 0.112 nan 8.370 nan 0.000 0.460 127 K N -0.723 119.735 120.400 0.096 0.000 2.097 127 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 127 K C 2.047 178.689 176.600 0.070 0.000 1.049 127 K CA 0.977 57.302 56.287 0.063 0.000 0.933 127 K CB -0.326 32.212 32.500 0.063 0.000 0.717 127 K HN 0.241 nan 8.250 nan 0.000 0.442 128 F N 1.855 121.796 119.950 -0.014 0.000 2.113 128 F HA -0.101 4.425 4.527 -0.001 0.000 0.297 128 F C 1.702 177.471 175.800 -0.052 0.000 1.103 128 F CA 1.174 59.150 58.000 -0.040 0.000 1.248 128 F CB -0.226 38.745 39.000 -0.047 0.000 0.999 128 F HN -0.143 nan 8.300 nan 0.000 0.475 129 L N 0.247 121.360 121.223 -0.183 0.000 2.083 129 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 129 L C 2.835 179.562 176.870 -0.238 0.000 1.083 129 L CA 1.072 55.742 54.840 -0.283 0.000 0.752 129 L CB -1.274 40.760 42.059 -0.042 0.000 0.899 129 L HN 0.286 nan 8.230 nan 0.000 0.433 130 A N -0.406 122.328 122.820 -0.143 0.000 1.933 130 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 130 A C 2.499 179.961 177.584 -0.204 0.000 1.175 130 A CA 2.053 54.004 52.037 -0.143 0.000 0.628 130 A CB -0.499 18.447 19.000 -0.090 0.000 0.814 130 A HN 0.401 nan 8.150 nan 0.000 0.444 131 S N -0.420 115.144 115.700 -0.226 0.000 2.383 131 S HA -0.091 4.378 4.470 -0.001 0.000 0.227 131 S C 1.839 176.257 174.600 -0.303 0.000 1.026 131 S CA 1.239 59.303 58.200 -0.228 0.000 0.981 131 S CB -0.398 62.702 63.200 -0.166 0.000 0.818 131 S HN 0.335 nan 8.310 nan 0.000 0.472 132 V N 1.920 121.567 119.914 -0.444 0.000 2.343 132 V HA -0.157 3.962 4.120 -0.001 0.000 0.247 132 V C 2.443 178.338 176.094 -0.332 0.000 1.051 132 V CA 1.866 63.914 62.300 -0.419 0.000 1.036 132 V CB -0.925 30.568 31.823 -0.550 0.000 0.654 132 V HN 0.433 nan 8.190 nan 0.000 0.451 133 S N -0.464 115.043 115.700 -0.321 0.000 2.382 133 S HA -0.212 4.257 4.470 -0.001 0.000 0.228 133 S C 2.077 176.358 174.600 -0.532 0.000 1.027 133 S CA 1.965 59.913 58.200 -0.419 0.000 0.991 133 S CB -0.403 62.642 63.200 -0.257 0.000 0.823 133 S HN 0.675 nan 8.310 nan 0.000 0.469 134 T N 1.901 116.233 114.554 -0.370 0.000 2.777 134 T HA -0.036 4.313 4.350 -0.001 0.000 0.266 134 T C 1.930 176.445 174.700 -0.309 0.000 1.040 134 T CA 1.128 63.030 62.100 -0.330 0.000 1.141 134 T CB -0.323 68.401 68.868 -0.240 0.000 0.868 134 T HN 0.185 nan 8.240 nan 0.000 0.444 135 V N 1.573 121.327 119.914 -0.266 0.000 2.358 135 V HA -0.070 4.049 4.120 -0.001 0.000 0.246 135 V C 2.417 178.378 176.094 -0.223 0.000 1.047 135 V CA 1.352 63.530 62.300 -0.204 0.000 1.035 135 V CB -0.597 31.130 31.823 -0.160 0.000 0.658 135 V HN 0.458 nan 8.190 nan 0.000 0.452 136 L N 0.611 121.648 121.223 -0.311 0.000 2.275 136 L HA -0.089 4.250 4.340 -0.001 0.000 0.215 136 L C 2.189 178.849 176.870 -0.350 0.000 1.119 136 L CA 1.819 56.471 54.840 -0.313 0.000 0.790 136 L CB -0.715 41.099 42.059 -0.408 0.000 0.919 136 L HN 0.582 nan 8.230 nan 0.000 0.443 137 T N -5.438 108.782 114.554 -0.556 0.000 3.092 137 T HA 0.050 4.399 4.350 -0.001 0.000 0.258 137 T C 1.642 176.121 174.700 -0.368 0.000 1.031 137 T CA 0.364 62.019 62.100 -0.743 0.000 0.925 137 T CB 0.183 68.381 68.868 -1.117 0.000 1.036 137 T HN 0.281 nan 8.240 nan 0.000 0.544 138 S N 1.741 117.320 115.700 -0.202 0.000 2.453 138 S HA 0.073 4.542 4.470 -0.001 0.000 0.231 138 S C 1.502 176.084 174.600 -0.029 0.000 1.005 138 S CA 0.109 58.235 58.200 -0.124 0.000 0.949 138 S CB -0.369 62.762 63.200 -0.115 0.000 0.774 138 S HN 0.531 nan 8.310 nan 0.000 0.510 139 K N -0.343 120.076 120.400 0.031 0.000 2.397 139 K HA 0.299 4.618 4.320 -0.001 0.000 0.202 139 K C 0.396 177.051 176.600 0.091 0.000 1.022 139 K CA -0.251 56.056 56.287 0.035 0.000 1.141 139 K CB -0.031 32.444 32.500 -0.042 0.000 0.857 139 K HN 0.199 nan 8.250 nan 0.000 0.514 140 Y N 1.554 121.799 120.300 -0.092 0.000 2.256 140 Y HA -0.132 4.418 4.550 -0.001 0.000 0.288 140 Y C 0.903 176.798 175.900 -0.009 0.000 1.155 140 Y CA 1.057 59.123 58.100 -0.056 0.000 1.203 140 Y CB 0.088 38.519 38.460 -0.048 0.000 0.980 140 Y HN -0.016 nan 8.280 nan 0.000 0.530 146 L N 3.537 124.777 121.223 0.028 0.000 2.261 146 L HA 0.604 4.943 4.340 -0.001 0.000 0.289 146 L C 1.048 177.932 176.870 0.023 0.000 1.059 146 L CA -0.070 54.792 54.840 0.037 0.000 0.816 146 L CB 1.480 43.575 42.059 0.059 0.000 1.191 146 L HN 0.605 nan 8.230 nan 0.000 0.431 147 S N 3.260 118.972 115.700 0.020 0.000 2.589 147 S HA 0.243 4.712 4.470 -0.001 0.000 0.265 147 S C -1.769 172.835 174.600 0.007 0.000 1.342 147 S CA -0.996 57.211 58.200 0.013 0.000 1.005 147 S CB 0.814 64.022 63.200 0.013 0.000 0.909 147 S HN 0.393 nan 8.310 nan 0.000 0.555 148 P HA -0.005 nan 4.420 nan 0.000 0.218 148 P C 1.485 178.782 177.300 -0.005 0.000 1.148 148 P CA 1.767 64.865 63.100 -0.003 0.000 0.822 148 P CB -0.257 31.441 31.700 -0.003 0.000 0.784 149 A N -0.185 122.633 122.820 -0.002 0.000 1.930 149 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 149 A C 2.008 179.589 177.584 -0.004 0.000 1.175 149 A CA 1.819 53.854 52.037 -0.003 0.000 0.627 149 A CB -1.303 17.696 19.000 -0.002 0.000 0.815 149 A HN 0.075 nan 8.150 nan 0.000 0.443 150 D N 0.047 120.448 120.400 0.001 0.000 2.097 150 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 150 D C 1.913 178.203 176.300 -0.017 0.000 0.989 150 D CA 1.481 55.484 54.000 0.004 0.000 0.827 150 D CB -0.266 40.548 40.800 0.023 0.000 0.966 150 D HN 0.496 nan 8.370 nan 0.000 0.456 151 K N 0.071 120.458 120.400 -0.022 0.000 2.097 151 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 151 K C 2.183 178.750 176.600 -0.056 0.000 1.049 151 K CA 1.121 57.377 56.287 -0.052 0.000 0.933 151 K CB -0.155 32.323 32.500 -0.036 0.000 0.717 151 K HN 0.056 nan 8.250 nan 0.000 0.442 152 T N 1.588 116.124 114.554 -0.030 0.000 2.684 152 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 152 T C 1.586 176.276 174.700 -0.017 0.000 1.036 152 T CA 1.467 63.554 62.100 -0.021 0.000 1.148 152 T CB -0.276 68.585 68.868 -0.011 0.000 0.863 152 T HN 0.203 nan 8.240 nan 0.000 0.436 153 N N 0.821 119.512 118.700 -0.014 0.000 2.120 153 N HA -0.049 4.691 4.740 -0.001 0.000 0.188 153 N C 1.999 177.509 175.510 0.001 0.000 1.024 153 N CA 0.695 53.745 53.050 -0.001 0.000 0.852 153 N CB -0.709 37.778 38.487 0.001 0.000 1.003 153 N HN 0.213 nan 8.380 nan 0.000 0.424 154 V N 1.785 121.670 119.914 -0.049 0.000 2.261 154 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 154 V C 2.180 178.241 176.094 -0.054 0.000 1.047 154 V CA 1.541 63.773 62.300 -0.113 0.000 1.015 154 V CB -0.360 31.236 31.823 -0.377 0.000 0.642 154 V HN 0.307 nan 8.190 nan 0.000 0.446 155 K N 0.259 120.619 120.400 -0.067 0.000 2.097 155 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 155 K C 2.314 178.950 176.600 0.059 0.000 1.049 155 K CA 1.424 57.708 56.287 -0.005 0.000 0.933 155 K CB -0.433 32.048 32.500 -0.030 0.000 0.717 155 K HN 0.471 nan 8.250 nan 0.000 0.442 156 A N 1.735 124.579 122.820 0.040 0.000 1.877 156 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 156 A C 2.415 180.050 177.584 0.084 0.000 1.186 156 A CA 1.980 54.048 52.037 0.052 0.000 0.620 156 A CB -0.741 18.281 19.000 0.036 0.000 0.822 156 A HN 0.338 nan 8.150 nan 0.000 0.443 157 A N -1.775 121.111 122.820 0.110 0.000 1.873 157 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 157 A C 2.159 179.849 177.584 0.178 0.000 1.186 157 A CA 1.316 53.443 52.037 0.151 0.000 0.616 157 A CB -0.856 18.258 19.000 0.188 0.000 0.823 157 A HN 0.820 nan 8.150 nan 0.000 0.442 158 W N 0.723 122.030 121.300 0.012 0.000 2.402 158 W HA -0.094 4.565 4.660 -0.002 0.000 0.286 158 W C 2.125 178.652 176.519 0.013 0.000 1.221 158 W CA 1.287 58.642 57.345 0.016 0.000 1.257 158 W CB -0.363 29.074 29.460 -0.037 0.000 1.120 158 W HN 0.411 nan 8.180 nan 0.000 0.551 159 G N 1.166 110.060 108.800 0.156 0.000 2.446 159 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.217 159 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.217 159 G C 1.405 176.301 174.900 -0.008 0.000 1.168 159 G CA 1.625 46.763 45.100 0.064 0.000 0.771 159 G HN 0.222 nan 8.290 nan 0.000 0.551 160 K N 0.433 120.839 120.400 0.010 0.000 2.147 160 K HA 0.034 4.353 4.320 -0.001 0.000 0.205 160 K C 2.339 178.925 176.600 -0.023 0.000 1.049 160 K CA 1.229 57.523 56.287 0.012 0.000 0.936 160 K CB -0.582 31.948 32.500 0.051 0.000 0.722 160 K HN 0.173 nan 8.250 nan 0.000 0.446 161 V N 0.419 120.256 119.914 -0.128 0.000 2.255 161 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 161 V C 1.856 177.758 176.094 -0.321 0.000 1.051 161 V CA 1.951 64.085 62.300 -0.276 0.000 1.018 161 V CB -1.438 29.955 31.823 -0.717 0.000 0.641 161 V HN 0.784 nan 8.190 nan 0.000 0.445 162 G N -0.025 108.586 108.800 -0.315 0.000 2.660 162 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.321 162 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.321 162 G C 1.053 175.763 174.900 -0.317 0.000 1.246 162 G CA 0.757 45.711 45.100 -0.244 0.000 1.000 162 G HN 1.332 nan 8.290 nan 0.000 0.550 163 A N -0.613 121.974 122.820 -0.388 0.000 2.235 163 A HA 0.265 4.584 4.320 -0.001 0.000 0.208 163 A C 1.619 178.877 177.584 -0.543 0.000 1.172 163 A CA 1.690 53.483 52.037 -0.407 0.000 0.786 163 A CB -0.444 18.332 19.000 -0.374 0.000 0.804 163 A HN 0.691 nan 8.150 nan 0.000 0.479 164 H N -1.051 117.753 119.070 -0.445 0.000 2.539 164 H HA 0.269 4.824 4.556 -0.001 0.000 0.269 164 H C 2.241 177.097 175.328 -0.787 0.000 0.980 164 H CA 0.591 56.226 56.048 -0.689 0.000 1.152 164 H CB -0.168 28.924 29.762 -1.117 0.000 1.407 164 H HN 0.534 nan 8.280 nan 0.000 0.564 165 A N 1.166 123.689 122.820 -0.494 0.000 1.958 165 A HA -0.185 4.134 4.320 -0.001 0.000 0.221 165 A C 2.749 180.250 177.584 -0.138 0.000 1.178 165 A CA 1.794 53.611 52.037 -0.368 0.000 0.642 165 A CB -1.126 17.744 19.000 -0.217 0.000 0.816 165 A HN 0.463 nan 8.150 nan 0.000 0.453 166 G N -0.125 108.613 108.800 -0.103 0.000 2.433 166 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 166 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 166 G C 1.488 176.391 174.900 0.006 0.000 1.186 166 G CA 1.212 46.300 45.100 -0.019 0.000 0.779 166 G HN 0.796 nan 8.290 nan 0.000 0.543 167 E N -0.844 119.333 120.200 -0.039 0.000 2.150 167 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 167 E C 2.113 178.809 176.600 0.160 0.000 0.985 167 E CA 0.766 57.191 56.400 0.041 0.000 0.814 167 E CB -0.373 29.343 29.700 0.027 0.000 0.752 167 E HN 0.444 nan 8.360 nan 0.000 0.466 168 Y N 1.021 121.256 120.300 -0.108 0.000 2.242 168 Y HA 0.054 4.604 4.550 -0.001 0.000 0.291 168 Y C 2.658 178.558 175.900 -0.001 0.000 1.137 168 Y CA 0.976 58.995 58.100 -0.136 0.000 1.181 168 Y CB -1.235 37.087 38.460 -0.231 0.000 0.989 168 Y HN 0.238 nan 8.280 nan 0.000 0.527 169 G N -0.256 108.675 108.800 0.217 0.000 2.418 169 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.217 169 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.217 169 G C 1.984 177.079 174.900 0.326 0.000 1.158 169 G CA 1.261 46.522 45.100 0.269 0.000 0.771 169 G HN 0.451 nan 8.290 nan 0.000 0.545 170 A N 0.755 123.709 122.820 0.224 0.000 1.877 170 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 170 A C 2.159 179.872 177.584 0.216 0.000 1.186 170 A CA 2.069 54.234 52.037 0.214 0.000 0.620 170 A CB -0.539 18.535 19.000 0.124 0.000 0.822 170 A HN 0.487 nan 8.150 nan 0.000 0.443 171 E N -0.131 120.170 120.200 0.169 0.000 2.118 171 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 171 E C 2.105 178.751 176.600 0.077 0.000 0.992 171 E CA 1.105 57.583 56.400 0.129 0.000 0.804 171 E CB -0.271 29.498 29.700 0.115 0.000 0.741 171 E HN 0.545 nan 8.360 nan 0.000 0.458 172 A N 0.373 123.229 122.820 0.059 0.000 1.902 172 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 172 A C 1.790 179.257 177.584 -0.195 0.000 1.181 172 A CA 1.442 53.431 52.037 -0.080 0.000 0.623 172 A CB -1.131 17.808 19.000 -0.103 0.000 0.818 172 A HN 0.512 nan 8.150 nan 0.000 0.443 173 W N -0.218 121.008 121.300 -0.125 0.000 2.381 173 W HA -0.069 4.590 4.660 -0.001 0.000 0.301 173 W C 2.344 178.624 176.519 -0.397 0.000 1.205 173 W CA 1.353 58.488 57.345 -0.350 0.000 1.285 173 W CB -0.224 29.089 29.460 -0.244 0.000 1.133 173 W HN 0.543 nan 8.180 nan 0.000 0.521 174 E N 0.630 120.907 120.200 0.129 0.000 2.085 174 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 174 E C 2.154 178.813 176.600 0.099 0.000 0.994 174 E CA 1.469 57.986 56.400 0.194 0.000 0.801 174 E CB -0.130 29.697 29.700 0.212 0.000 0.743 174 E HN 0.245 nan 8.360 nan 0.000 0.453 175 R N -0.104 120.404 120.500 0.013 0.000 2.081 175 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 175 R C 2.543 178.815 176.300 -0.047 0.000 1.131 175 R CA 1.752 57.833 56.100 -0.031 0.000 0.960 175 R CB -0.306 29.952 30.300 -0.070 0.000 0.856 175 R HN 0.346 nan 8.270 nan 0.000 0.436 176 M N -0.129 119.410 119.600 -0.101 0.000 2.099 176 M HA -0.139 4.340 4.480 -0.001 0.000 0.262 176 M C 1.365 177.717 176.300 0.086 0.000 1.067 176 M CA 1.691 56.975 55.300 -0.026 0.000 1.124 176 M CB 0.014 32.444 32.600 -0.284 0.000 1.353 176 M HN 0.020 nan 8.290 nan 0.000 0.410 177 F N 0.650 120.669 119.950 0.115 0.000 2.171 177 F HA -0.174 4.352 4.527 -0.001 0.000 0.300 177 F C 2.074 177.910 175.800 0.060 0.000 1.090 177 F CA 1.178 59.243 58.000 0.110 0.000 1.293 177 F CB -1.053 38.006 39.000 0.097 0.000 1.013 177 F HN 0.157 nan 8.300 nan 0.000 0.486 178 L N -1.516 119.824 121.223 0.195 0.000 2.131 178 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 178 L C 2.324 179.167 176.870 -0.045 0.000 1.087 178 L CA 1.098 55.981 54.840 0.073 0.000 0.767 178 L CB -0.653 41.429 42.059 0.037 0.000 0.917 178 L HN 0.006 nan 8.230 nan 0.000 0.441 179 S N -0.819 114.774 115.700 -0.179 0.000 2.425 179 S HA 0.073 4.542 4.470 -0.001 0.000 0.225 179 S C 0.265 174.442 174.600 -0.705 0.000 1.024 179 S CA 0.628 58.513 58.200 -0.525 0.000 0.951 179 S CB 0.112 62.804 63.200 -0.847 0.000 0.796 179 S HN 0.179 nan 8.310 nan 0.000 0.498 180 F N 0.709 120.710 119.950 0.086 0.000 2.622 180 F HA 0.407 4.933 4.527 -0.002 0.000 0.338 180 F C -2.425 173.458 175.800 0.139 0.000 1.334 180 F CA -2.520 55.535 58.000 0.092 0.000 1.179 180 F CB 0.944 39.987 39.000 0.071 0.000 1.471 180 F HN -0.063 nan 8.300 nan 0.000 0.576 181 P HA -0.149 nan 4.420 nan 0.000 0.223 181 P C 1.763 179.189 177.300 0.211 0.000 1.144 181 P CA 1.500 64.720 63.100 0.200 0.000 0.783 181 P CB -0.093 31.679 31.700 0.119 0.000 0.771 182 T N -3.993 110.692 114.554 0.218 0.000 2.929 182 T HA -0.141 4.208 4.350 -0.001 0.000 0.271 182 T C 1.646 176.500 174.700 0.256 0.000 1.085 182 T CA 1.771 63.982 62.100 0.186 0.000 1.125 182 T CB -1.679 67.285 68.868 0.161 0.000 0.874 182 T HN 0.231 nan 8.240 nan 0.000 0.494 183 T N -0.215 114.560 114.554 0.369 0.000 3.035 183 T HA 0.098 4.447 4.350 -0.001 0.000 0.268 183 T C 1.753 176.844 174.700 0.653 0.000 1.109 183 T CA 0.453 62.875 62.100 0.536 0.000 1.119 183 T CB -0.427 68.733 68.868 0.486 0.000 0.900 183 T HN 0.423 nan 8.240 nan 0.000 0.503 184 K N 1.390 122.047 120.400 0.428 0.000 2.442 184 K HA -0.039 4.280 4.320 -0.001 0.000 0.198 184 K C 2.456 179.153 176.600 0.161 0.000 1.042 184 K CA 1.425 57.835 56.287 0.206 0.000 0.958 184 K CB -0.348 32.158 32.500 0.009 0.000 0.766 184 K HN 0.678 nan 8.250 nan 0.000 0.474 185 T N -2.052 112.556 114.554 0.091 0.000 3.051 185 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 185 T C 1.372 175.935 174.700 -0.229 0.000 1.127 185 T CA 0.774 62.803 62.100 -0.119 0.000 1.107 185 T CB -0.260 68.454 68.868 -0.257 0.000 0.898 185 T HN 0.177 nan 8.240 nan 0.000 0.517 186 Y N -0.031 120.319 120.300 0.083 0.000 2.466 186 Y HA 0.432 4.981 4.550 -0.002 0.000 0.272 186 Y C 0.354 175.936 175.900 -0.529 0.000 1.169 186 Y CA -0.908 57.084 58.100 -0.180 0.000 1.285 186 Y CB 0.076 38.414 38.460 -0.204 0.000 1.078 186 Y HN 0.245 nan 8.280 nan 0.000 0.523 187 F N 0.322 120.237 119.950 -0.058 0.000 2.679 187 F HA 0.342 4.868 4.527 -0.002 0.000 0.354 187 F C -1.817 173.837 175.800 -0.244 0.000 1.423 187 F CA -2.092 55.688 58.000 -0.366 0.000 1.141 187 F CB 0.647 39.259 39.000 -0.646 0.000 1.168 187 F HN -0.112 nan 8.300 nan 0.000 0.530 188 P HA -0.154 nan 4.420 nan 0.000 0.229 188 P C 0.987 178.368 177.300 0.134 0.000 1.160 188 P CA 1.403 64.550 63.100 0.079 0.000 0.777 188 P CB -0.139 31.595 31.700 0.057 0.000 0.814 189 H N -2.839 116.262 119.070 0.051 0.000 2.524 189 H HA 0.252 4.807 4.556 -0.001 0.000 0.280 189 H C -0.291 175.247 175.328 0.350 0.000 1.018 189 H CA -0.624 55.509 56.048 0.141 0.000 1.165 189 H CB -0.652 29.179 29.762 0.116 0.000 1.411 189 H HN -0.019 nan 8.280 nan 0.000 0.569 190 F N 1.564 121.344 119.950 -0.283 0.000 2.507 190 F HA 0.246 4.772 4.527 -0.001 0.000 0.327 190 F C 0.444 176.160 175.800 -0.139 0.000 1.068 190 F CA -1.972 55.888 58.000 -0.232 0.000 0.965 190 F CB 1.523 40.365 39.000 -0.264 0.000 1.192 190 F HN -0.018 nan 8.300 nan 0.000 0.476 191 D N 2.687 123.100 120.400 0.021 0.000 2.338 191 D HA 0.154 4.793 4.640 -0.001 0.000 0.255 191 D C 0.427 176.718 176.300 -0.015 0.000 1.237 191 D CA 0.313 54.305 54.000 -0.014 0.000 0.883 191 D CB 0.598 41.371 40.800 -0.046 0.000 1.087 191 D HN 0.494 nan 8.370 nan 0.000 0.485 192 L N 2.729 123.932 121.223 -0.033 0.000 2.667 192 L HA 0.068 4.407 4.340 -0.001 0.000 0.232 192 L C 1.109 177.983 176.870 0.008 0.000 1.138 192 L CA -0.256 54.544 54.840 -0.067 0.000 0.921 192 L CB -0.154 41.757 42.059 -0.247 0.000 1.180 192 L HN 0.302 nan 8.230 nan 0.000 0.487 193 S N -1.712 113.997 115.700 0.015 0.000 2.584 193 S HA -0.007 4.462 4.470 -0.001 0.000 0.270 193 S C 0.097 174.746 174.600 0.081 0.000 1.346 193 S CA -0.467 57.765 58.200 0.052 0.000 1.018 193 S CB 0.455 63.677 63.200 0.038 0.000 0.899 193 S HN 0.333 nan 8.310 nan 0.000 0.542 194 H N 0.660 119.752 119.070 0.038 0.000 3.034 194 H HA 0.383 4.938 4.556 -0.001 0.000 0.324 194 H C 1.555 176.904 175.328 0.035 0.000 1.015 194 H CA 1.560 57.636 56.048 0.046 0.000 1.429 194 H CB -0.258 29.526 29.762 0.037 0.000 1.429 194 H HN 1.195 nan 8.280 nan 0.000 0.585 195 G N 2.962 111.386 108.800 -0.627 0.000 2.195 195 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.246 195 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.246 195 G C 0.495 175.285 174.900 -0.183 0.000 0.984 195 G CA 0.328 45.162 45.100 -0.443 0.000 0.633 195 G HN 0.950 nan 8.290 nan 0.000 0.525 196 S N 0.637 116.266 115.700 -0.119 0.000 2.575 196 S HA 0.466 4.935 4.470 -0.001 0.000 0.295 196 S C 1.844 176.386 174.600 -0.097 0.000 1.267 196 S CA 0.792 58.940 58.200 -0.087 0.000 1.074 196 S CB 0.914 64.077 63.200 -0.062 0.000 0.829 196 S HN 1.704 nan 8.310 nan 0.000 0.497 197 A N 4.529 127.285 122.820 -0.106 0.000 2.066 197 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 197 A C 2.117 179.606 177.584 -0.157 0.000 1.157 197 A CA 1.260 53.234 52.037 -0.106 0.000 0.670 197 A CB -0.448 18.498 19.000 -0.090 0.000 0.804 197 A HN 0.945 nan 8.150 nan 0.000 0.453 198 Q N -0.617 119.030 119.800 -0.255 0.000 2.079 198 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 198 Q C 2.059 177.848 176.000 -0.352 0.000 0.974 198 Q CA 1.617 57.121 55.803 -0.497 0.000 0.840 198 Q CB -0.227 27.934 28.738 -0.962 0.000 0.898 198 Q HN 0.497 nan 8.270 nan 0.000 0.430 199 V N 1.352 121.178 119.914 -0.146 0.000 2.358 199 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 199 V C 2.026 178.151 176.094 0.051 0.000 1.047 199 V CA 1.602 63.943 62.300 0.067 0.000 1.035 199 V CB -0.474 31.444 31.823 0.158 0.000 0.658 199 V HN 0.304 nan 8.190 nan 0.000 0.452 200 K N 0.557 120.957 120.400 0.000 0.000 2.020 200 K HA -0.175 4.144 4.320 -0.001 0.000 0.212 200 K C 2.277 178.878 176.600 0.003 0.000 1.050 200 K CA 1.788 58.078 56.287 0.005 0.000 0.929 200 K CB -0.806 31.681 32.500 -0.022 0.000 0.714 200 K HN 0.551 nan 8.250 nan 0.000 0.443 201 G N 0.679 109.467 108.800 -0.019 0.000 2.402 201 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 201 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 201 G C 1.380 176.302 174.900 0.037 0.000 1.162 201 G CA 1.284 46.383 45.100 -0.003 0.000 0.777 201 G HN 0.381 nan 8.290 nan 0.000 0.539 202 H N 0.793 119.834 119.070 -0.047 0.000 2.293 202 H HA -0.009 4.546 4.556 -0.002 0.000 0.300 202 H C 2.717 177.959 175.328 -0.144 0.000 1.082 202 H CA 2.145 58.156 56.048 -0.061 0.000 1.308 202 H CB -0.675 29.077 29.762 -0.017 0.000 1.375 202 H HN 0.215 nan 8.280 nan 0.000 0.495 203 G N 0.169 108.854 108.800 -0.191 0.000 2.440 203 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.218 203 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.218 203 G C 1.762 176.672 174.900 0.017 0.000 1.154 203 G CA 1.239 46.294 45.100 -0.075 0.000 0.767 203 G HN 0.462 nan 8.290 nan 0.000 0.552 204 K N 0.957 121.364 120.400 0.012 0.000 2.026 204 K HA -0.017 4.302 4.320 -0.001 0.000 0.208 204 K C 2.355 178.977 176.600 0.037 0.000 1.048 204 K CA 1.563 57.870 56.287 0.035 0.000 0.929 204 K CB -0.343 32.170 32.500 0.021 0.000 0.713 204 K HN 0.282 nan 8.250 nan 0.000 0.439 205 K N -0.039 120.360 120.400 -0.002 0.000 2.063 205 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 205 K C 2.003 178.622 176.600 0.032 0.000 1.048 205 K CA 1.528 57.825 56.287 0.017 0.000 0.928 205 K CB -0.198 32.313 32.500 0.019 0.000 0.713 205 K HN -0.015 nan 8.250 nan 0.000 0.442 206 V N 1.324 121.223 119.914 -0.025 0.000 2.358 206 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 206 V C 2.367 178.579 176.094 0.196 0.000 1.047 206 V CA 1.973 64.331 62.300 0.096 0.000 1.035 206 V CB -0.650 31.288 31.823 0.193 0.000 0.658 206 V HN 0.356 nan 8.190 nan 0.000 0.452 207 A N 0.053 123.008 122.820 0.225 0.000 1.883 207 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 207 A C 1.984 179.761 177.584 0.321 0.000 1.186 207 A CA 2.207 54.442 52.037 0.330 0.000 0.624 207 A CB -0.745 18.409 19.000 0.256 0.000 0.822 207 A HN 0.529 nan 8.150 nan 0.000 0.444 208 D N -0.016 120.505 120.400 0.202 0.000 2.123 208 D HA -0.082 4.557 4.640 -0.001 0.000 0.196 208 D C 2.198 178.588 176.300 0.151 0.000 0.992 208 D CA 1.587 55.688 54.000 0.169 0.000 0.833 208 D CB -0.432 40.434 40.800 0.110 0.000 0.954 208 D HN 0.440 nan 8.370 nan 0.000 0.455 209 A N 0.292 123.190 122.820 0.131 0.000 1.933 209 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 209 A C 2.347 179.977 177.584 0.076 0.000 1.175 209 A CA 0.876 52.972 52.037 0.100 0.000 0.628 209 A CB -0.687 18.373 19.000 0.101 0.000 0.814 209 A HN 0.226 nan 8.150 nan 0.000 0.444 210 L N -0.826 120.450 121.223 0.089 0.000 2.093 210 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 210 L C 2.718 179.458 176.870 -0.217 0.000 1.085 210 L CA 1.560 56.368 54.840 -0.054 0.000 0.755 210 L CB -0.737 41.271 42.059 -0.086 0.000 0.904 210 L HN 0.331 nan 8.230 nan 0.000 0.435 211 T N -0.661 113.899 114.554 0.009 0.000 2.759 211 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 211 T C 1.684 176.395 174.700 0.019 0.000 1.042 211 T CA 1.758 63.893 62.100 0.058 0.000 1.140 211 T CB -0.319 68.759 68.868 0.350 0.000 0.864 211 T HN 0.278 nan 8.240 nan 0.000 0.455 212 N N 1.275 120.024 118.700 0.080 0.000 2.120 212 N HA -0.023 4.716 4.740 -0.001 0.000 0.188 212 N C 1.909 177.524 175.510 0.174 0.000 1.024 212 N CA 1.418 54.557 53.050 0.148 0.000 0.852 212 N CB -0.440 38.117 38.487 0.118 0.000 1.003 212 N HN 0.364 nan 8.380 nan 0.000 0.424 213 A N -0.098 122.773 122.820 0.085 0.000 1.902 213 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 213 A C 2.403 180.054 177.584 0.112 0.000 1.181 213 A CA 1.542 53.652 52.037 0.121 0.000 0.623 213 A CB -0.884 18.183 19.000 0.111 0.000 0.818 213 A HN 0.168 nan 8.150 nan 0.000 0.443 214 V N -0.062 119.811 119.914 -0.068 0.000 2.332 214 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 214 V C 3.040 179.056 176.094 -0.130 0.000 1.055 214 V CA 1.986 64.132 62.300 -0.257 0.000 1.038 214 V CB -1.239 30.273 31.823 -0.519 0.000 0.651 214 V HN 0.613 nan 8.190 nan 0.000 0.450 215 A N -1.297 121.474 122.820 -0.082 0.000 1.972 215 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 215 A C 1.659 179.077 177.584 -0.277 0.000 1.169 215 A CA 1.331 53.275 52.037 -0.154 0.000 0.635 215 A CB -0.511 18.399 19.000 -0.149 0.000 0.810 215 A HN 0.722 nan 8.150 nan 0.000 0.446 216 H N -1.006 118.057 119.070 -0.013 0.000 2.507 216 H HA 0.227 4.782 4.556 -0.002 0.000 0.281 216 H C 1.166 176.498 175.328 0.008 0.000 1.160 216 H CA 0.109 56.156 56.048 -0.001 0.000 0.981 216 H CB 0.348 30.113 29.762 0.005 0.000 1.665 216 H HN 0.242 nan 8.280 nan 0.000 0.554 217 V N 0.565 120.516 119.914 0.061 0.000 2.867 217 V HA -0.173 3.946 4.120 -0.001 0.000 0.260 217 V C 1.202 177.334 176.094 0.064 0.000 1.099 217 V CA 1.791 64.134 62.300 0.072 0.000 1.122 217 V CB 0.054 31.880 31.823 0.004 0.000 0.708 217 V HN 0.440 nan 8.190 nan 0.000 0.490 218 D N -0.552 119.878 120.400 0.050 0.000 2.350 218 D HA 0.033 4.672 4.640 -0.001 0.000 0.213 218 D C 0.600 176.928 176.300 0.047 0.000 1.031 218 D CA 0.697 54.720 54.000 0.038 0.000 0.861 218 D CB 0.419 41.233 40.800 0.023 0.000 0.926 218 D HN 0.555 nan 8.370 nan 0.000 0.520 219 D N -0.317 120.128 120.400 0.075 0.000 2.837 219 D HA 0.164 4.803 4.640 -0.001 0.000 0.340 219 D C 1.422 177.751 176.300 0.048 0.000 1.451 219 D CA -0.079 53.960 54.000 0.065 0.000 0.798 219 D CB 0.136 40.993 40.800 0.096 0.000 1.169 219 D HN -0.187 nan 8.370 nan 0.000 0.449 220 M N 0.076 119.701 119.600 0.042 0.000 2.117 220 M HA -0.009 4.470 4.480 -0.001 0.000 0.262 220 M C -0.827 175.459 176.300 -0.023 0.000 1.065 220 M CA 1.588 56.898 55.300 0.017 0.000 1.114 220 M CB -0.918 31.692 32.600 0.016 0.000 1.361 220 M HN 0.095 nan 8.290 nan 0.000 0.408 221 P HA -0.149 nan 4.420 nan 0.000 0.216 221 P C 0.828 178.106 177.300 -0.035 0.000 1.150 221 P CA 1.385 64.463 63.100 -0.036 0.000 0.843 221 P CB -0.160 31.522 31.700 -0.030 0.000 0.787 222 N N -0.560 118.118 118.700 -0.036 0.000 2.207 222 N HA -0.062 4.677 4.740 -0.001 0.000 0.182 222 N C 1.627 177.087 175.510 -0.083 0.000 1.020 222 N CA 1.237 54.259 53.050 -0.047 0.000 0.858 222 N CB -0.827 37.636 38.487 -0.039 0.000 0.991 222 N HN -0.091 nan 8.380 nan 0.000 0.427 223 A N 0.163 122.904 122.820 -0.131 0.000 1.972 223 A HA 0.006 4.325 4.320 -0.001 0.000 0.219 223 A C 1.814 179.333 177.584 -0.108 0.000 1.169 223 A CA 0.970 52.878 52.037 -0.215 0.000 0.635 223 A CB -0.502 18.286 19.000 -0.354 0.000 0.810 223 A HN 0.376 nan 8.150 nan 0.000 0.446 224 L N -0.643 120.542 121.223 -0.063 0.000 2.667 224 L HA 0.083 4.423 4.340 -0.001 0.000 0.232 224 L C 2.315 179.178 176.870 -0.011 0.000 1.138 224 L CA 0.575 55.397 54.840 -0.030 0.000 0.921 224 L CB 0.023 42.057 42.059 -0.040 0.000 1.180 224 L HN 0.451 nan 8.230 nan 0.000 0.487 225 S N 1.285 116.975 115.700 -0.017 0.000 2.374 225 S HA -0.278 4.191 4.470 -0.001 0.000 0.227 225 S C 2.184 176.800 174.600 0.026 0.000 1.037 225 S CA 1.749 59.949 58.200 0.001 0.000 1.024 225 S CB 0.065 63.262 63.200 -0.004 0.000 0.861 225 S HN 0.482 nan 8.310 nan 0.000 0.456 226 A N 1.193 124.030 122.820 0.028 0.000 1.898 226 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 226 A C 2.304 179.937 177.584 0.081 0.000 1.181 226 A CA 1.382 53.447 52.037 0.048 0.000 0.620 226 A CB -0.749 18.274 19.000 0.038 0.000 0.819 226 A HN 0.592 nan 8.150 nan 0.000 0.442 227 L N -0.862 120.419 121.223 0.097 0.000 2.141 227 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 227 L C 2.835 179.849 176.870 0.240 0.000 1.094 227 L CA 1.114 56.069 54.840 0.190 0.000 0.763 227 L CB -0.365 41.795 42.059 0.169 0.000 0.908 227 L HN 0.352 nan 8.230 nan 0.000 0.437 228 S N -0.198 115.568 115.700 0.110 0.000 2.359 228 S HA -0.208 4.262 4.470 -0.001 0.000 0.224 228 S C 1.555 176.191 174.600 0.061 0.000 1.035 228 S CA 1.563 59.805 58.200 0.071 0.000 1.018 228 S CB -0.179 63.030 63.200 0.015 0.000 0.876 228 S HN 0.439 nan 8.310 nan 0.000 0.448 229 D N 0.912 121.348 120.400 0.060 0.000 2.104 229 D HA -0.085 4.554 4.640 -0.001 0.000 0.194 229 D C 1.914 178.232 176.300 0.030 0.000 0.994 229 D CA 0.699 54.740 54.000 0.069 0.000 0.830 229 D CB -0.511 40.366 40.800 0.128 0.000 0.959 229 D HN 0.234 nan 8.370 nan 0.000 0.452 230 L N 0.497 121.758 121.223 0.064 0.000 2.017 230 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 230 L C 2.010 178.830 176.870 -0.082 0.000 1.073 230 L CA 1.972 56.812 54.840 -0.001 0.000 0.745 230 L CB -0.657 41.401 42.059 -0.001 0.000 0.894 230 L HN 0.056 nan 8.230 nan 0.000 0.432 231 H N -0.999 118.077 119.070 0.010 0.000 2.395 231 H HA 0.104 4.659 4.556 -0.001 0.000 0.299 231 H C 2.125 177.309 175.328 -0.242 0.000 1.070 231 H CA 1.298 57.373 56.048 0.044 0.000 1.356 231 H CB -0.269 29.667 29.762 0.291 0.000 1.401 231 H HN 0.487 nan 8.280 nan 0.000 0.524 232 A N 0.209 122.834 122.820 -0.324 0.000 1.897 232 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 232 A C 1.390 178.532 177.584 -0.737 0.000 1.181 232 A CA 1.561 53.031 52.037 -0.944 0.000 0.620 232 A CB -0.124 18.359 19.000 -0.863 0.000 0.821 232 A HN 0.458 nan 8.150 nan 0.000 0.443 233 H N -1.254 117.702 119.070 -0.191 0.000 2.750 233 H HA 0.225 4.780 4.556 -0.001 0.000 0.263 233 H C 1.285 176.543 175.328 -0.117 0.000 0.964 233 H CA 0.829 56.793 56.048 -0.140 0.000 1.205 233 H CB 0.375 30.085 29.762 -0.086 0.000 1.454 233 H HN 0.527 nan 8.280 nan 0.000 0.503 234 K N 0.333 120.709 120.400 -0.040 0.000 2.324 234 K HA 0.208 4.527 4.320 -0.001 0.000 0.222 234 K C 2.079 178.624 176.600 -0.093 0.000 1.107 234 K CA -0.038 56.214 56.287 -0.058 0.000 0.873 234 K CB 0.209 32.673 32.500 -0.059 0.000 1.270 234 K HN -0.036 nan 8.250 nan 0.000 0.456 235 L N 1.031 122.172 121.223 -0.136 0.000 2.046 235 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 235 L C 0.630 177.471 176.870 -0.050 0.000 1.077 235 L CA 0.801 55.563 54.840 -0.129 0.000 0.747 235 L CB -0.465 41.450 42.059 -0.241 0.000 0.896 235 L HN 0.286 nan 8.230 nan 0.000 0.432 236 R N -0.413 120.034 120.500 -0.088 0.000 3.336 236 R HA -0.131 4.208 4.340 -0.001 0.000 0.260 236 R C -0.652 175.724 176.300 0.127 0.000 1.032 236 R CA -0.204 55.842 56.100 -0.091 0.000 0.693 236 R CB -1.889 28.370 30.300 -0.069 0.000 1.134 236 R HN 0.095 nan 8.270 nan 0.000 0.433 237 V N 1.370 121.385 119.914 0.168 0.000 2.529 237 V HA -0.030 4.089 4.120 -0.001 0.000 0.292 237 V C 1.223 177.490 176.094 0.289 0.000 1.028 237 V CA 0.105 62.394 62.300 -0.018 0.000 1.074 237 V CB 1.057 32.805 31.823 -0.125 0.000 0.958 237 V HN 0.213 nan 8.190 nan 0.000 0.481 238 D N 7.052 127.598 120.400 0.245 0.000 2.493 238 D HA 0.019 4.658 4.640 -0.001 0.000 0.240 238 D C -1.533 174.892 176.300 0.208 0.000 1.142 238 D CA -1.114 53.044 54.000 0.263 0.000 0.872 238 D CB 1.820 42.763 40.800 0.239 0.000 1.173 238 D HN 0.278 nan 8.370 nan 0.000 0.467 239 P HA -0.168 nan 4.420 nan 0.000 0.218 239 P C 1.535 178.918 177.300 0.139 0.000 1.146 239 P CA 0.800 63.944 63.100 0.072 0.000 0.813 239 P CB 0.027 31.616 31.700 -0.186 0.000 0.778 240 V N -2.436 117.519 119.914 0.068 0.000 2.594 240 V HA -0.215 3.904 4.120 -0.001 0.000 0.253 240 V C 1.780 177.872 176.094 -0.004 0.000 1.069 240 V CA 1.899 64.210 62.300 0.018 0.000 1.082 240 V CB -1.390 30.437 31.823 0.006 0.000 0.680 240 V HN 0.102 nan 8.190 nan 0.000 0.469 241 N N 0.094 118.792 118.700 -0.004 0.000 2.396 241 N HA -0.022 4.717 4.740 -0.001 0.000 0.180 241 N C 1.590 176.963 175.510 -0.228 0.000 1.028 241 N CA 1.661 54.630 53.050 -0.134 0.000 0.893 241 N CB -0.294 38.084 38.487 -0.182 0.000 0.967 241 N HN 0.603 nan 8.380 nan 0.000 0.440 242 F N 1.877 121.742 119.950 -0.142 0.000 2.171 242 F HA -0.077 4.449 4.527 -0.002 0.000 0.300 242 F C 2.279 177.980 175.800 -0.165 0.000 1.090 242 F CA 1.055 58.960 58.000 -0.160 0.000 1.293 242 F CB -0.081 38.812 39.000 -0.179 0.000 1.013 242 F HN -0.081 nan 8.300 nan 0.000 0.486 243 K N 0.187 120.588 120.400 0.002 0.000 2.148 243 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 243 K C 1.910 178.436 176.600 -0.124 0.000 1.050 243 K CA 0.991 57.242 56.287 -0.059 0.000 0.942 243 K CB -0.266 32.187 32.500 -0.078 0.000 0.724 243 K HN 0.282 nan 8.250 nan 0.000 0.446 244 L N 0.197 121.278 121.223 -0.237 0.000 2.072 244 L HA -0.123 4.216 4.340 -0.001 0.000 0.205 244 L C 2.272 179.022 176.870 -0.200 0.000 1.079 244 L CA 0.465 55.075 54.840 -0.383 0.000 0.752 244 L CB -0.413 41.280 42.059 -0.610 0.000 0.906 244 L HN 0.146 nan 8.230 nan 0.000 0.436 245 L N -0.562 120.503 121.223 -0.264 0.000 2.093 245 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 245 L C 2.564 179.316 176.870 -0.197 0.000 1.085 245 L CA 1.635 56.262 54.840 -0.354 0.000 0.755 245 L CB -0.432 41.306 42.059 -0.535 0.000 0.904 245 L HN 0.064 nan 8.230 nan 0.000 0.435 246 S N -1.267 114.376 115.700 -0.095 0.000 2.368 246 S HA -0.275 4.194 4.470 -0.001 0.000 0.225 246 S C 1.938 176.564 174.600 0.044 0.000 1.030 246 S CA 1.465 59.656 58.200 -0.014 0.000 0.999 246 S CB -0.599 62.607 63.200 0.010 0.000 0.844 246 S HN 0.778 nan 8.310 nan 0.000 0.459 247 H N 0.549 119.603 119.070 -0.027 0.000 2.321 247 H HA -0.063 4.492 4.556 -0.001 0.000 0.300 247 H C 2.070 177.413 175.328 0.025 0.000 1.087 247 H CA 1.844 57.910 56.048 0.030 0.000 1.319 247 H CB -0.749 29.041 29.762 0.047 0.000 1.379 247 H HN 0.373 nan 8.280 nan 0.000 0.501 248 C N 0.086 119.321 119.300 -0.108 0.000 2.432 248 C HA 0.010 4.469 4.460 -0.001 0.000 0.280 248 C C 2.930 177.807 174.990 -0.187 0.000 1.353 248 C CA 0.532 59.431 59.018 -0.198 0.000 1.766 248 C CB -1.130 26.539 27.740 -0.119 0.000 1.924 248 C HN 0.551 nan 8.230 nan 0.000 0.509 249 L N 0.079 121.226 121.223 -0.127 0.000 2.056 249 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 249 L C 2.575 179.420 176.870 -0.042 0.000 1.078 249 L CA 1.354 56.168 54.840 -0.043 0.000 0.749 249 L CB -0.484 41.603 42.059 0.047 0.000 0.901 249 L HN 0.356 nan 8.230 nan 0.000 0.433 250 L N -1.011 120.188 121.223 -0.041 0.000 2.012 250 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 250 L C 2.504 179.191 176.870 -0.306 0.000 1.073 250 L CA 1.105 55.914 54.840 -0.053 0.000 0.748 250 L CB -0.532 41.563 42.059 0.061 0.000 0.891 250 L HN 0.097 nan 8.230 nan 0.000 0.431 251 V N -0.755 118.950 119.914 -0.347 0.000 2.343 251 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 251 V C 2.518 178.403 176.094 -0.348 0.000 1.051 251 V CA 2.290 64.359 62.300 -0.384 0.000 1.036 251 V CB -0.819 30.783 31.823 -0.370 0.000 0.654 251 V HN 0.489 nan 8.190 nan 0.000 0.451 252 T N 0.560 114.959 114.554 -0.258 0.000 2.746 252 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 252 T C 1.886 176.431 174.700 -0.258 0.000 1.039 252 T CA 1.526 63.504 62.100 -0.202 0.000 1.142 252 T CB -0.282 68.509 68.868 -0.128 0.000 0.866 252 T HN 0.307 nan 8.240 nan 0.000 0.444 253 L N 0.764 121.823 121.223 -0.273 0.000 2.046 253 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 253 L C 3.106 179.698 176.870 -0.464 0.000 1.077 253 L CA 1.209 55.893 54.840 -0.261 0.000 0.747 253 L CB -0.783 41.244 42.059 -0.054 0.000 0.896 253 L HN 0.243 nan 8.230 nan 0.000 0.432 254 A N 0.251 122.532 122.820 -0.897 0.000 1.940 254 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 254 A C 2.473 179.744 177.584 -0.522 0.000 1.176 254 A CA 1.783 53.152 52.037 -1.114 0.000 0.631 254 A CB -0.620 17.601 19.000 -1.298 0.000 0.814 254 A HN 0.412 nan 8.150 nan 0.000 0.446 255 A N -2.191 120.358 122.820 -0.452 0.000 2.066 255 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 255 A C 1.883 179.151 177.584 -0.527 0.000 1.157 255 A CA 1.315 53.090 52.037 -0.437 0.000 0.670 255 A CB -0.555 18.167 19.000 -0.464 0.000 0.804 255 A HN 0.673 nan 8.150 nan 0.000 0.453 256 H N -1.743 117.114 119.070 -0.356 0.000 2.750 256 H HA 0.334 4.889 4.556 -0.001 0.000 0.263 256 H C -0.141 175.086 175.328 -0.168 0.000 0.964 256 H CA 0.231 56.085 56.048 -0.324 0.000 1.205 256 H CB 0.531 29.894 29.762 -0.664 0.000 1.454 256 H HN 0.250 nan 8.280 nan 0.000 0.503 257 L N 3.306 124.502 121.223 -0.045 0.000 2.679 257 L HA 0.189 4.528 4.340 -0.001 0.000 0.238 257 L C -1.666 175.233 176.870 0.049 0.000 1.330 257 L CA -1.244 53.617 54.840 0.035 0.000 0.935 257 L CB 1.479 43.595 42.059 0.095 0.000 1.243 257 L HN -0.050 nan 8.230 nan 0.000 0.484 258 P HA -0.199 nan 4.420 nan 0.000 0.215 258 P C 1.419 178.760 177.300 0.068 0.000 1.157 258 P CA 1.456 64.573 63.100 0.028 0.000 0.868 258 P CB 0.539 32.238 31.700 -0.001 0.000 0.788 259 A N 0.016 122.872 122.820 0.059 0.000 1.897 259 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 259 A C 2.128 179.760 177.584 0.081 0.000 1.181 259 A CA 1.600 53.673 52.037 0.060 0.000 0.620 259 A CB -1.074 17.953 19.000 0.046 0.000 0.821 259 A HN 0.114 nan 8.150 nan 0.000 0.443 260 E N -1.379 118.883 120.200 0.104 0.000 2.230 260 E HA 0.064 4.413 4.350 -0.001 0.000 0.192 260 E C 0.275 176.965 176.600 0.149 0.000 0.987 260 E CA 0.162 56.630 56.400 0.114 0.000 0.841 260 E CB -0.127 29.647 29.700 0.122 0.000 0.783 260 E HN 0.518 nan 8.360 nan 0.000 0.481 261 F N 2.500 122.463 119.950 0.022 0.000 2.666 261 F HA 0.097 4.623 4.527 -0.002 0.000 0.362 261 F C 0.363 176.189 175.800 0.044 0.000 1.190 261 F CA -0.433 57.580 58.000 0.022 0.000 1.328 261 F CB -0.639 38.348 39.000 -0.022 0.000 1.682 261 F HN -0.192 nan 8.300 nan 0.000 0.623 262 T N 0.351 114.861 114.554 -0.072 0.000 2.788 262 T HA 0.224 4.573 4.350 -0.001 0.000 0.287 262 T C -1.520 173.092 174.700 -0.148 0.000 1.007 262 T CA -1.529 60.532 62.100 -0.065 0.000 1.005 262 T CB 1.153 70.005 68.868 -0.028 0.000 1.012 262 T HN 0.089 nan 8.240 nan 0.000 0.530 263 P HA -0.067 nan 4.420 nan 0.000 0.216 263 P C 1.657 178.898 177.300 -0.097 0.000 1.153 263 P CA 1.618 64.675 63.100 -0.071 0.000 0.858 263 P CB -0.335 31.342 31.700 -0.038 0.000 0.789 264 A N -0.834 121.942 122.820 -0.072 0.000 1.898 264 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 264 A C 2.340 179.888 177.584 -0.060 0.000 1.181 264 A CA 1.682 53.685 52.037 -0.056 0.000 0.620 264 A CB -1.589 17.391 19.000 -0.034 0.000 0.819 264 A HN 0.048 nan 8.150 nan 0.000 0.442 265 V N -0.659 119.202 119.914 -0.087 0.000 2.453 265 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 265 V C 2.348 178.367 176.094 -0.126 0.000 1.048 265 V CA 2.082 64.332 62.300 -0.082 0.000 1.049 265 V CB -0.995 30.785 31.823 -0.071 0.000 0.672 265 V HN 0.847 nan 8.190 nan 0.000 0.457 266 H N 0.394 119.174 119.070 -0.483 0.000 2.289 266 H HA -0.237 4.318 4.556 -0.001 0.000 0.296 266 H C 2.263 177.502 175.328 -0.148 0.000 1.091 266 H CA 1.655 57.385 56.048 -0.530 0.000 1.274 266 H CB 0.082 29.434 29.762 -0.683 0.000 1.364 266 H HN 0.420 nan 8.280 nan 0.000 0.490 267 A N 0.027 122.828 122.820 -0.032 0.000 1.902 267 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 267 A C 2.595 180.204 177.584 0.042 0.000 1.181 267 A CA 1.832 53.849 52.037 -0.033 0.000 0.623 267 A CB -0.743 18.219 19.000 -0.063 0.000 0.818 267 A HN 0.505 nan 8.150 nan 0.000 0.443 268 S N -0.225 115.499 115.700 0.040 0.000 2.383 268 S HA -0.055 4.414 4.470 -0.001 0.000 0.227 268 S C 1.806 176.487 174.600 0.136 0.000 1.026 268 S CA 1.322 59.562 58.200 0.067 0.000 0.981 268 S CB -0.405 62.817 63.200 0.036 0.000 0.818 268 S HN 0.500 nan 8.310 nan 0.000 0.472 269 L N 1.027 122.347 121.223 0.162 0.000 2.056 269 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 269 L C 2.372 179.407 176.870 0.276 0.000 1.078 269 L CA 1.413 56.413 54.840 0.267 0.000 0.749 269 L CB -0.529 41.709 42.059 0.299 0.000 0.901 269 L HN 0.255 nan 8.230 nan 0.000 0.433 270 D N 0.119 120.657 120.400 0.230 0.000 2.117 270 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 270 D C 2.160 178.531 176.300 0.118 0.000 0.987 270 D CA 1.332 55.442 54.000 0.183 0.000 0.829 270 D CB 0.180 41.087 40.800 0.178 0.000 0.961 270 D HN 0.106 nan 8.370 nan 0.000 0.460 271 K N -0.823 119.645 120.400 0.113 0.000 2.057 271 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 271 K C 2.018 178.676 176.600 0.097 0.000 1.049 271 K CA 0.942 57.277 56.287 0.080 0.000 0.931 271 K CB -0.317 32.229 32.500 0.077 0.000 0.714 271 K HN 0.215 nan 8.250 nan 0.000 0.440 272 F N 1.804 121.758 119.950 0.008 0.000 2.134 272 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 272 F C 1.647 177.433 175.800 -0.024 0.000 1.097 272 F CA 1.282 59.273 58.000 -0.015 0.000 1.264 272 F CB -0.242 38.750 39.000 -0.014 0.000 1.001 272 F HN -0.126 nan 8.300 nan 0.000 0.479 273 L N -0.021 121.099 121.223 -0.171 0.000 2.141 273 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 273 L C 2.786 179.522 176.870 -0.224 0.000 1.094 273 L CA 0.970 55.632 54.840 -0.296 0.000 0.763 273 L CB -1.172 40.855 42.059 -0.055 0.000 0.908 273 L HN 0.257 nan 8.230 nan 0.000 0.437 274 A N -0.473 122.272 122.820 -0.126 0.000 1.933 274 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 274 A C 2.502 179.981 177.584 -0.177 0.000 1.175 274 A CA 1.988 53.950 52.037 -0.126 0.000 0.628 274 A CB -0.476 18.477 19.000 -0.078 0.000 0.814 274 A HN 0.378 nan 8.150 nan 0.000 0.444 275 S N -0.399 115.191 115.700 -0.182 0.000 2.383 275 S HA -0.106 4.363 4.470 -0.001 0.000 0.227 275 S C 1.863 176.312 174.600 -0.251 0.000 1.026 275 S CA 1.279 59.370 58.200 -0.181 0.000 0.981 275 S CB -0.439 62.695 63.200 -0.110 0.000 0.818 275 S HN 0.335 nan 8.310 nan 0.000 0.472 276 V N 1.839 121.528 119.914 -0.375 0.000 2.332 276 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 276 V C 2.451 178.361 176.094 -0.307 0.000 1.055 276 V CA 1.920 63.995 62.300 -0.375 0.000 1.038 276 V CB -0.888 30.615 31.823 -0.534 0.000 0.651 276 V HN 0.434 nan 8.190 nan 0.000 0.450 277 S N -0.572 114.951 115.700 -0.296 0.000 2.382 277 S HA -0.198 4.271 4.470 -0.001 0.000 0.228 277 S C 2.074 176.390 174.600 -0.474 0.000 1.027 277 S CA 1.899 59.873 58.200 -0.377 0.000 0.991 277 S CB -0.381 62.685 63.200 -0.224 0.000 0.823 277 S HN 0.687 nan 8.310 nan 0.000 0.469 278 T N 1.980 116.335 114.554 -0.332 0.000 2.746 278 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 278 T C 1.935 176.462 174.700 -0.289 0.000 1.039 278 T CA 1.156 63.075 62.100 -0.301 0.000 1.142 278 T CB -0.382 68.356 68.868 -0.218 0.000 0.866 278 T HN 0.178 nan 8.240 nan 0.000 0.444 279 V N 1.562 121.326 119.914 -0.249 0.000 2.343 279 V HA -0.100 4.019 4.120 -0.001 0.000 0.247 279 V C 2.421 178.380 176.094 -0.225 0.000 1.051 279 V CA 1.471 63.653 62.300 -0.195 0.000 1.036 279 V CB -0.602 31.128 31.823 -0.155 0.000 0.654 279 V HN 0.459 nan 8.190 nan 0.000 0.451 280 L N 0.515 121.542 121.223 -0.327 0.000 2.291 280 L HA -0.078 4.261 4.340 -0.001 0.000 0.214 280 L C 2.201 178.834 176.870 -0.396 0.000 1.120 280 L CA 1.727 56.358 54.840 -0.348 0.000 0.799 280 L CB -0.678 41.106 42.059 -0.457 0.000 0.925 280 L HN 0.581 nan 8.230 nan 0.000 0.446 281 T N -5.345 108.863 114.554 -0.576 0.000 3.092 281 T HA 0.038 4.387 4.350 -0.001 0.000 0.258 281 T C 1.719 176.234 174.700 -0.309 0.000 1.031 281 T CA 0.376 62.056 62.100 -0.699 0.000 0.925 281 T CB 0.146 68.394 68.868 -1.032 0.000 1.036 281 T HN 0.287 nan 8.240 nan 0.000 0.544 282 S N 1.940 117.532 115.700 -0.180 0.000 2.447 282 S HA 0.023 4.492 4.470 -0.001 0.000 0.233 282 S C 1.570 176.163 174.600 -0.012 0.000 1.006 282 S CA 0.327 58.465 58.200 -0.103 0.000 0.957 282 S CB -0.410 62.732 63.200 -0.096 0.000 0.773 282 S HN 0.555 nan 8.310 nan 0.000 0.507 283 K N -0.563 119.865 120.400 0.048 0.000 2.399 283 K HA 0.277 4.596 4.320 -0.001 0.000 0.204 283 K C 0.394 177.033 176.600 0.066 0.000 1.023 283 K CA -0.247 56.072 56.287 0.054 0.000 1.127 283 K CB 0.022 32.534 32.500 0.020 0.000 0.856 283 K HN 0.235 nan 8.250 nan 0.000 0.514 284 Y N 1.453 121.682 120.300 -0.118 0.000 2.274 284 Y HA -0.093 4.457 4.550 -0.001 0.000 0.290 284 Y C 0.964 176.853 175.900 -0.018 0.000 1.145 284 Y CA 1.071 59.113 58.100 -0.096 0.000 1.203 284 Y CB 0.178 38.592 38.460 -0.077 0.000 0.984 284 Y HN -0.042 nan 8.280 nan 0.000 0.533 285 R N 0.000 120.585 120.500 0.141 0.000 2.786 285 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 285 R CA 0.000 56.156 56.100 0.094 0.000 0.921 285 R CB 0.000 30.343 30.300 0.072 0.000 0.687 285 R HN 0.000 nan 8.270 nan 0.000 0.535