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 1plu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNARLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE AcK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N -1.810 112.744 114.554 -0.001 0.000 3.007 2 T HA 0.027 4.389 4.350 0.020 0.000 0.270 2 T C 0.435 175.058 174.700 -0.128 0.000 1.107 2 T CA 1.663 63.739 62.100 -0.041 0.000 1.118 2 T CB -0.557 68.305 68.868 -0.009 0.000 0.889 2 T HN 0.689 nan 8.240 nan 0.000 0.506 3 D N 2.324 122.652 120.400 -0.121 0.000 2.339 3 D HA 0.222 4.874 4.640 0.020 0.000 0.256 3 D C 1.174 177.242 176.300 -0.386 0.000 1.214 3 D CA 0.305 54.205 54.000 -0.167 0.000 0.877 3 D CB 1.007 41.773 40.800 -0.057 0.000 1.111 3 D HN 0.330 nan 8.370 nan 0.000 0.478 4 T N 0.402 114.625 114.554 -0.551 0.000 3.040 4 T HA 0.326 4.688 4.350 0.020 0.000 0.266 4 T C 1.461 175.971 174.700 -0.316 0.000 1.005 4 T CA 0.221 61.718 62.100 -1.005 0.000 0.906 4 T CB 0.273 68.235 68.868 -1.511 0.000 1.082 4 T HN 0.587 nan 8.240 nan 0.000 0.531 5 G N 0.042 108.734 108.800 -0.181 0.000 2.143 5 G HA2 0.140 4.113 3.960 0.020 0.000 0.249 5 G HA3 0.140 4.113 3.960 0.020 0.000 0.249 5 G C 0.417 175.101 174.900 -0.361 0.000 0.981 5 G CA -0.158 44.899 45.100 -0.072 0.000 0.665 5 G HN 1.269 nan 8.290 nan 0.000 0.528 6 G N -2.299 106.093 108.800 -0.679 0.000 2.815 6 G HA2 0.559 4.531 3.960 0.020 0.000 0.305 6 G HA3 0.559 4.531 3.960 0.020 0.000 0.305 6 G C 0.299 174.529 174.900 -1.116 0.000 1.277 6 G CA 0.144 44.521 45.100 -1.205 0.000 0.795 6 G HN 0.099 nan 8.290 nan 0.000 0.528 7 Y N 0.637 120.641 120.300 -0.495 0.000 2.352 7 Y HA 0.281 4.842 4.550 0.020 0.000 0.292 7 Y C 2.261 178.104 175.900 -0.096 0.000 1.136 7 Y CA 0.761 58.796 58.100 -0.109 0.000 1.227 7 Y CB -0.301 38.199 38.460 0.067 0.000 0.991 7 Y HN 0.468 nan 8.280 nan 0.000 0.545 8 A N 0.682 123.492 122.820 -0.017 0.000 2.409 8 A HA 0.601 4.933 4.320 0.020 0.000 0.267 8 A C 0.126 177.639 177.584 -0.119 0.000 1.127 8 A CA 0.096 52.110 52.037 -0.038 0.000 0.795 8 A CB -0.271 18.706 19.000 -0.038 0.000 1.061 8 A HN 0.279 nan 8.150 nan 0.000 0.502 9 A N 3.060 125.853 122.820 -0.045 0.000 2.536 9 A HA 0.663 4.996 4.320 0.020 0.000 0.329 9 A C -0.025 177.548 177.584 -0.019 0.000 1.321 9 A CA -0.012 51.992 52.037 -0.055 0.000 0.804 9 A CB 0.404 19.404 19.000 -0.001 0.000 1.126 9 A HN 1.198 nan 8.150 nan 0.000 0.480 10 T N 0.062 114.595 114.554 -0.035 0.000 2.853 10 T HA 0.592 4.954 4.350 0.020 0.000 0.311 10 T C 0.218 174.970 174.700 0.087 0.000 1.307 10 T CA 0.516 62.644 62.100 0.047 0.000 1.019 10 T CB 1.584 70.510 68.868 0.097 0.000 1.264 10 T HN 1.126 nan 8.240 nan 0.000 0.497 11 A N 1.460 124.350 122.820 0.117 0.000 2.469 11 A HA 0.706 5.038 4.320 0.020 0.000 0.245 11 A C 1.516 179.199 177.584 0.164 0.000 1.221 11 A CA 1.073 53.199 52.037 0.147 0.000 0.946 11 A CB -0.818 18.246 19.000 0.105 0.000 1.049 11 A HN 1.997 nan 8.150 nan 0.000 0.529 12 G N -0.041 108.853 108.800 0.157 0.000 2.591 12 G HA2 -0.191 3.782 3.960 0.020 0.000 0.298 12 G HA3 -0.191 3.782 3.960 0.020 0.000 0.298 12 G C 1.280 176.254 174.900 0.124 0.000 1.195 12 G CA 0.379 45.565 45.100 0.143 0.000 0.989 12 G HN 1.340 nan 8.290 nan 0.000 0.551 13 G N 0.167 109.031 108.800 0.107 0.000 2.712 13 G HA2 0.118 4.091 3.960 0.020 0.000 0.212 13 G HA3 0.118 4.091 3.960 0.020 0.000 0.212 13 G C 0.805 175.765 174.900 0.099 0.000 1.142 13 G CA 0.773 45.936 45.100 0.105 0.000 0.789 13 G HN 0.619 nan 8.290 nan 0.000 0.535 14 N N 1.432 120.190 118.700 0.096 0.000 3.193 14 N HA 0.178 4.931 4.740 0.020 0.000 0.312 14 N C -0.005 175.555 175.510 0.083 0.000 1.261 14 N CA 0.207 53.308 53.050 0.085 0.000 1.208 14 N CB 0.825 39.364 38.487 0.086 0.000 1.471 14 N HN 0.270 nan 8.380 nan 0.000 0.548 15 V N -2.434 117.529 119.914 0.083 0.000 3.145 15 V HA 0.513 4.645 4.120 0.020 0.000 0.311 15 V C 0.626 176.761 176.094 0.068 0.000 1.238 15 V CA -0.911 61.435 62.300 0.075 0.000 1.066 15 V CB 1.137 33.009 31.823 0.082 0.000 1.144 15 V HN 0.007 nan 8.190 nan 0.000 0.465 16 T N 1.628 116.218 114.554 0.060 0.000 2.834 16 T HA 0.506 4.868 4.350 0.020 0.000 0.298 16 T C 1.069 175.804 174.700 0.059 0.000 0.966 16 T CA 1.245 63.375 62.100 0.051 0.000 1.141 16 T CB 0.242 69.136 68.868 0.042 0.000 0.905 16 T HN 2.120 nan 8.240 nan 0.000 0.535 17 G N 2.075 110.905 108.800 0.051 0.000 2.157 17 G HA2 -0.069 3.903 3.960 0.020 0.000 0.239 17 G HA3 -0.069 3.903 3.960 0.020 0.000 0.239 17 G C 0.283 175.227 174.900 0.073 0.000 0.982 17 G CA -0.186 44.946 45.100 0.052 0.000 0.650 17 G HN 1.146 nan 8.290 nan 0.000 0.527 18 A N -0.388 122.481 122.820 0.082 0.000 2.445 18 A HA 0.658 4.990 4.320 0.020 0.000 0.242 18 A C 0.512 178.139 177.584 0.072 0.000 1.075 18 A CA 0.541 52.645 52.037 0.111 0.000 0.777 18 A CB 0.927 19.988 19.000 0.100 0.000 1.013 18 A HN 1.180 nan 8.150 nan 0.000 0.493 19 V N 2.089 122.066 119.914 0.106 0.000 2.483 19 V HA 0.418 4.550 4.120 0.020 0.000 0.295 19 V C 0.283 176.422 176.094 0.074 0.000 1.035 19 V CA -0.385 61.934 62.300 0.033 0.000 0.896 19 V CB 1.789 33.568 31.823 -0.073 0.000 0.986 19 V HN 0.880 nan 8.190 nan 0.000 0.447 20 S N 4.999 120.722 115.700 0.038 0.000 2.442 20 S HA 0.615 5.097 4.470 0.020 0.000 0.297 20 S C -0.398 174.224 174.600 0.036 0.000 1.131 20 S CA -0.833 57.391 58.200 0.040 0.000 1.092 20 S CB 0.900 64.115 63.200 0.025 0.000 0.998 20 S HN 0.557 nan 8.310 nan 0.000 0.478 21 K N 1.799 122.225 120.400 0.043 0.000 2.385 21 K HA 0.566 4.899 4.320 0.020 0.000 0.248 21 K C -0.721 175.898 176.600 0.031 0.000 0.955 21 K CA -0.682 55.629 56.287 0.039 0.000 0.816 21 K CB 2.028 34.560 32.500 0.053 0.000 1.250 21 K HN 0.455 nan 8.250 nan 0.000 0.434 22 T N 0.900 115.468 114.554 0.023 0.000 2.797 22 T HA 0.586 4.948 4.350 0.020 0.000 0.279 22 T C -0.660 174.054 174.700 0.023 0.000 0.991 22 T CA -0.631 61.479 62.100 0.017 0.000 0.979 22 T CB 1.405 70.272 68.868 -0.001 0.000 0.943 22 T HN 0.570 nan 8.240 nan 0.000 0.444 23 A N 1.986 124.833 122.820 0.046 0.000 2.318 23 A HA 0.642 4.974 4.320 0.020 0.000 0.324 23 A C 1.085 178.682 177.584 0.021 0.000 1.170 23 A CA -0.727 51.353 52.037 0.072 0.000 0.810 23 A CB 0.736 19.834 19.000 0.163 0.000 1.198 23 A HN 0.872 nan 8.150 nan 0.000 0.484 24 T N -1.546 113.005 114.554 -0.005 0.000 3.023 24 T HA 0.377 4.739 4.350 0.020 0.000 0.253 24 T C 0.581 175.268 174.700 -0.022 0.000 1.038 24 T CA 0.649 62.701 62.100 -0.080 0.000 0.962 24 T CB -0.506 68.328 68.868 -0.057 0.000 1.018 24 T HN 1.380 nan 8.240 nan 0.000 0.521 25 S N -0.382 115.378 115.700 0.099 0.000 2.656 25 S HA 0.519 5.001 4.470 0.020 0.000 0.273 25 S C 0.757 175.416 174.600 0.100 0.000 1.168 25 S CA -0.802 57.490 58.200 0.152 0.000 0.817 25 S CB 1.373 64.595 63.200 0.037 0.000 1.146 25 S HN 0.058 nan 8.310 nan 0.000 0.475 26 M N 0.536 120.056 119.600 -0.133 0.000 2.080 26 M HA -0.146 4.347 4.480 0.020 0.000 0.260 26 M C 2.172 178.268 176.300 -0.341 0.000 1.068 26 M CA 2.303 57.235 55.300 -0.613 0.000 1.109 26 M CB -0.487 31.519 32.600 -0.990 0.000 1.342 26 M HN 0.907 nan 8.290 nan 0.000 0.405 27 Q N 0.992 120.671 119.800 -0.203 0.000 2.096 27 Q HA -0.221 4.131 4.340 0.020 0.000 0.204 27 Q C 1.316 177.263 176.000 -0.089 0.000 0.982 27 Q CA 2.439 58.164 55.803 -0.131 0.000 0.850 27 Q CB -0.527 28.161 28.738 -0.082 0.000 0.901 27 Q HN 0.565 nan 8.270 nan 0.000 0.422 28 D N -0.480 119.887 120.400 -0.055 0.000 2.117 28 D HA -0.117 4.535 4.640 0.020 0.000 0.197 28 D C 1.881 178.161 176.300 -0.033 0.000 0.987 28 D CA 1.211 55.196 54.000 -0.024 0.000 0.829 28 D CB -0.194 40.610 40.800 0.007 0.000 0.961 28 D HN 0.377 nan 8.370 nan 0.000 0.460 29 I N 0.378 120.916 120.570 -0.054 0.000 2.208 29 I HA -0.246 3.936 4.170 0.020 0.000 0.245 29 I C 2.373 178.429 176.117 -0.101 0.000 1.097 29 I CA 0.669 61.925 61.300 -0.074 0.000 1.363 29 I CB -0.287 37.641 38.000 -0.120 0.000 1.051 29 I HN -0.088 nan 8.210 nan 0.000 0.413 30 V N 1.175 121.015 119.914 -0.124 0.000 2.295 30 V HA -0.302 3.830 4.120 0.020 0.000 0.246 30 V C 1.972 178.030 176.094 -0.060 0.000 1.049 30 V CA 2.447 64.685 62.300 -0.102 0.000 1.024 30 V CB -1.022 30.735 31.823 -0.111 0.000 0.648 30 V HN 0.477 nan 8.190 nan 0.000 0.447 31 N N -0.156 118.516 118.700 -0.047 0.000 2.166 31 N HA -0.093 4.660 4.740 0.020 0.000 0.186 31 N C 1.824 177.330 175.510 -0.006 0.000 1.019 31 N CA 1.225 54.263 53.050 -0.020 0.000 0.856 31 N CB -0.178 38.301 38.487 -0.014 0.000 0.993 31 N HN 0.424 nan 8.380 nan 0.000 0.426 32 I N 0.955 121.517 120.570 -0.014 0.000 2.202 32 I HA -0.231 3.952 4.170 0.020 0.000 0.242 32 I C 1.974 178.077 176.117 -0.022 0.000 1.091 32 I CA 1.055 62.357 61.300 0.003 0.000 1.368 32 I CB -0.169 37.831 38.000 -0.001 0.000 1.058 32 I HN 0.126 nan 8.210 nan 0.000 0.410 33 I N 0.556 121.078 120.570 -0.080 0.000 2.286 33 I HA -0.323 3.859 4.170 0.020 0.000 0.248 33 I C 2.084 178.195 176.117 -0.011 0.000 1.115 33 I CA 1.668 62.883 61.300 -0.141 0.000 1.392 33 I CB -0.428 37.459 38.000 -0.189 0.000 1.065 33 I HN 0.258 nan 8.210 nan 0.000 0.418 34 D N 0.736 121.138 120.400 0.004 0.000 2.117 34 D HA -0.144 4.509 4.640 0.020 0.000 0.197 34 D C 2.192 178.518 176.300 0.044 0.000 0.987 34 D CA 1.341 55.361 54.000 0.034 0.000 0.829 34 D CB 0.096 40.907 40.800 0.017 0.000 0.961 34 D HN 0.308 nan 8.370 nan 0.000 0.460 35 A N 0.254 123.101 122.820 0.045 0.000 1.969 35 A HA 0.104 4.436 4.320 0.020 0.000 0.218 35 A C 2.159 179.791 177.584 0.080 0.000 1.169 35 A CA 1.474 53.556 52.037 0.075 0.000 0.635 35 A CB -0.668 18.391 19.000 0.098 0.000 0.810 35 A HN 0.269 nan 8.150 nan 0.000 0.445 36 A N -0.572 122.251 122.820 0.005 0.000 2.239 36 A HA 0.021 4.353 4.320 0.020 0.000 0.209 36 A C 1.894 179.334 177.584 -0.241 0.000 1.171 36 A CA 0.717 52.563 52.037 -0.318 0.000 0.768 36 A CB -0.392 18.441 19.000 -0.279 0.000 0.790 36 A HN 0.549 nan 8.150 nan 0.000 0.478 37 R N -1.072 119.405 120.500 -0.038 0.000 2.334 37 R HA 0.309 4.661 4.340 0.020 0.000 0.212 37 R C -0.475 175.803 176.300 -0.036 0.000 0.897 37 R CA -0.062 56.008 56.100 -0.051 0.000 1.056 37 R CB 0.149 30.455 30.300 0.010 0.000 1.046 37 R HN 0.378 nan 8.270 nan 0.000 0.513 38 L N 2.354 123.585 121.223 0.013 0.000 2.289 38 L HA 0.209 4.562 4.340 0.020 0.000 0.285 38 L C 0.002 176.929 176.870 0.096 0.000 1.049 38 L CA -0.981 53.889 54.840 0.050 0.000 0.804 38 L CB 1.041 43.139 42.059 0.066 0.000 1.195 38 L HN 0.063 nan 8.230 nan 0.000 0.428 39 D N 2.237 122.680 120.400 0.071 0.000 2.447 39 D HA 0.199 4.851 4.640 0.020 0.000 0.265 39 D C 1.089 177.438 176.300 0.082 0.000 1.250 39 D CA -0.178 53.875 54.000 0.087 0.000 1.046 39 D CB 0.747 41.578 40.800 0.052 0.000 1.095 39 D HN 0.473 nan 8.370 nan 0.000 0.555 40 A N -0.187 122.673 122.820 0.067 0.000 1.986 40 A HA -0.233 4.099 4.320 0.020 0.000 0.220 40 A C 1.610 179.216 177.584 0.037 0.000 1.171 40 A CA 1.407 53.473 52.037 0.048 0.000 0.640 40 A CB -0.773 18.247 19.000 0.033 0.000 0.811 40 A HN 0.568 nan 8.150 nan 0.000 0.451 41 N N -0.946 117.775 118.700 0.034 0.000 2.398 41 N HA 0.160 4.913 4.740 0.020 0.000 0.188 41 N C 1.083 176.609 175.510 0.027 0.000 1.122 41 N CA 0.989 54.055 53.050 0.026 0.000 0.866 41 N CB 0.338 38.837 38.487 0.020 0.000 0.970 41 N HN 0.665 nan 8.380 nan 0.000 0.462 42 G N 0.567 109.388 108.800 0.035 0.000 2.136 42 G HA2 -0.280 3.692 3.960 0.020 0.000 0.242 42 G HA3 -0.280 3.692 3.960 0.020 0.000 0.242 42 G C 0.051 174.967 174.900 0.027 0.000 0.989 42 G CA 0.158 45.278 45.100 0.033 0.000 0.682 42 G HN 0.218 nan 8.290 nan 0.000 0.522 43 K N 0.514 120.929 120.400 0.024 0.000 2.098 43 K HA 0.644 4.977 4.320 0.020 0.000 0.258 43 K C 0.710 177.317 176.600 0.012 0.000 0.973 43 K CA -0.477 55.820 56.287 0.016 0.000 0.898 43 K CB 0.889 33.396 32.500 0.012 0.000 1.057 43 K HN 0.217 nan 8.250 nan 0.000 0.447 44 K N 0.684 121.086 120.400 0.004 0.000 2.202 44 K HA 0.359 4.691 4.320 0.020 0.000 0.264 44 K C -0.704 175.882 176.600 -0.023 0.000 1.010 44 K CA -0.570 55.711 56.287 -0.008 0.000 0.940 44 K CB 1.005 33.500 32.500 -0.008 0.000 0.983 44 K HN 0.174 nan 8.250 nan 0.000 0.475 45 V N 2.815 122.698 119.914 -0.050 0.000 2.540 45 V HA 0.187 4.319 4.120 0.020 0.000 0.302 45 V C -0.195 175.833 176.094 -0.109 0.000 1.035 45 V CA -1.026 61.232 62.300 -0.070 0.000 0.873 45 V CB 1.561 33.338 31.823 -0.076 0.000 0.992 45 V HN 0.670 nan 8.190 nan 0.000 0.428 46 K N 2.827 123.173 120.400 -0.090 0.000 2.436 46 K HA 0.342 4.674 4.320 0.020 0.000 0.282 46 K C 1.171 177.673 176.600 -0.163 0.000 1.044 46 K CA 1.218 57.445 56.287 -0.100 0.000 1.028 46 K CB 0.025 32.487 32.500 -0.063 0.000 0.919 46 K HN 1.195 nan 8.250 nan 0.000 0.474 47 G N 2.377 111.045 108.800 -0.219 0.000 2.176 47 G HA2 -0.182 3.791 3.960 0.020 0.000 0.253 47 G HA3 -0.182 3.791 3.960 0.020 0.000 0.253 47 G C 0.413 174.851 174.900 -0.770 0.000 0.979 47 G CA -0.035 44.858 45.100 -0.344 0.000 0.641 47 G HN 1.458 nan 8.290 nan 0.000 0.530 48 G N -2.092 106.285 108.800 -0.705 0.000 2.587 48 G HA2 0.469 4.441 3.960 0.020 0.000 0.686 48 G HA3 0.469 4.441 3.960 0.020 0.000 0.686 48 G C 0.573 175.198 174.900 -0.458 0.000 1.236 48 G CA 0.752 45.287 45.100 -0.943 0.000 0.820 48 G HN 1.821 nan 8.290 nan 0.000 0.645 49 A N 0.123 122.739 122.820 -0.339 0.000 1.997 49 A HA 0.670 5.002 4.320 0.020 0.000 0.212 49 A C 0.690 178.285 177.584 0.018 0.000 1.178 49 A CA 2.217 54.175 52.037 -0.131 0.000 0.698 49 A CB -0.013 18.974 19.000 -0.021 0.000 0.842 49 A HN 2.160 nan 8.150 nan 0.000 0.458 50 Y N -4.261 116.083 120.300 0.073 0.000 2.638 50 Y HA 0.717 5.280 4.550 0.020 0.000 0.335 50 Y C -3.513 172.504 175.900 0.195 0.000 1.155 50 Y CA -3.740 54.421 58.100 0.102 0.000 1.046 50 Y CB 0.002 38.513 38.460 0.085 0.000 1.303 50 Y HN -0.193 nan 8.280 nan 0.000 0.460 51 P HA 0.382 nan 4.420 nan 0.000 0.272 51 P C -1.056 176.435 177.300 0.317 0.000 1.230 51 P CA -0.040 63.239 63.100 0.298 0.000 0.788 51 P CB 0.799 32.623 31.700 0.206 0.000 0.949 52 L N 0.990 122.331 121.223 0.197 0.000 2.409 52 L HA 0.548 4.900 4.340 0.020 0.000 0.262 52 L C -1.021 175.890 176.870 0.068 0.000 0.992 52 L CA -1.002 53.914 54.840 0.127 0.000 0.817 52 L CB 2.540 44.604 42.059 0.008 0.000 1.350 52 L HN -0.007 nan 8.230 nan 0.000 0.411 53 V N 3.862 123.813 119.914 0.062 0.000 2.439 53 V HA 0.386 4.518 4.120 0.020 0.000 0.277 53 V C -0.209 175.905 176.094 0.034 0.000 1.008 53 V CA -0.224 62.102 62.300 0.043 0.000 0.846 53 V CB 1.473 33.325 31.823 0.048 0.000 1.031 53 V HN 0.473 nan 8.190 nan 0.000 0.441 54 I N 3.313 123.895 120.570 0.020 0.000 2.342 54 I HA 0.361 4.543 4.170 0.020 0.000 0.291 54 I C 0.462 176.609 176.117 0.049 0.000 1.010 54 I CA 0.122 61.439 61.300 0.029 0.000 1.308 54 I CB 1.625 39.632 38.000 0.011 0.000 1.400 54 I HN 0.415 nan 8.210 nan 0.000 0.488 55 T N 5.899 120.487 114.554 0.056 0.000 2.749 55 T HA 0.218 4.581 4.350 0.020 0.000 0.287 55 T C -0.699 174.067 174.700 0.111 0.000 0.970 55 T CA -0.227 61.912 62.100 0.065 0.000 0.980 55 T CB 0.334 69.219 68.868 0.028 0.000 0.924 55 T HN 0.278 nan 8.240 nan 0.000 0.456 56 Y N 3.501 123.804 120.300 0.006 0.000 2.367 56 Y HA 0.376 4.939 4.550 0.020 0.000 0.342 56 Y C 1.337 177.248 175.900 0.019 0.000 0.979 56 Y CA -0.725 57.390 58.100 0.025 0.000 1.161 56 Y CB 0.889 39.380 38.460 0.052 0.000 1.155 56 Y HN 0.704 nan 8.280 nan 0.000 0.503 57 T N 1.192 115.460 114.554 -0.476 0.000 3.054 57 T HA 0.330 4.693 4.350 0.020 0.000 0.255 57 T C 0.914 175.269 174.700 -0.574 0.000 1.035 57 T CA 0.152 62.010 62.100 -0.404 0.000 0.941 57 T CB -0.260 68.487 68.868 -0.202 0.000 1.026 57 T HN 0.768 nan 8.240 nan 0.000 0.533 58 G N 1.496 109.617 108.800 -1.130 0.000 2.614 58 G HA2 0.363 4.335 3.960 0.020 0.000 0.239 58 G HA3 0.363 4.335 3.960 0.020 0.000 0.239 58 G C -0.540 174.142 174.900 -0.364 0.000 1.240 58 G CA -0.528 44.164 45.100 -0.679 0.000 0.842 58 G HN 0.433 nan 8.290 nan 0.000 0.584 59 N N -0.101 118.558 118.700 -0.068 0.000 2.454 59 N HA 0.149 4.901 4.740 0.020 0.000 0.291 59 N C -0.658 174.901 175.510 0.082 0.000 1.079 59 N CA -0.403 52.662 53.050 0.026 0.000 0.893 59 N CB 1.958 40.439 38.487 -0.010 0.000 1.512 59 N HN 0.549 nan 8.380 nan 0.000 0.497 60 E N 2.048 122.316 120.200 0.114 0.000 2.869 60 E HA 0.105 4.467 4.350 0.020 0.000 0.207 60 E C -0.296 176.347 176.600 0.072 0.000 0.986 60 E CA -0.363 56.098 56.400 0.103 0.000 1.131 60 E CB 0.594 30.379 29.700 0.143 0.000 1.098 60 E HN 0.493 nan 8.360 nan 0.000 0.459 61 D N 0.960 121.398 120.400 0.063 0.000 2.190 61 D HA -0.184 4.468 4.640 0.020 0.000 0.200 61 D C 2.090 178.411 176.300 0.035 0.000 0.992 61 D CA 1.672 55.706 54.000 0.056 0.000 0.854 61 D CB -0.061 40.766 40.800 0.045 0.000 0.936 61 D HN 0.220 nan 8.370 nan 0.000 0.462 62 S N 0.166 115.883 115.700 0.029 0.000 2.370 62 S HA -0.151 4.332 4.470 0.020 0.000 0.226 62 S C 1.963 176.570 174.600 0.012 0.000 1.033 62 S CA 0.651 58.860 58.200 0.016 0.000 1.011 62 S CB -0.413 62.797 63.200 0.017 0.000 0.852 62 S HN 0.083 nan 8.310 nan 0.000 0.457 63 L N 1.532 122.771 121.223 0.027 0.000 2.072 63 L HA 0.204 4.556 4.340 0.020 0.000 0.205 63 L C 2.453 179.329 176.870 0.010 0.000 1.079 63 L CA 1.046 55.902 54.840 0.027 0.000 0.752 63 L CB -1.014 41.075 42.059 0.051 0.000 0.906 63 L HN 0.337 nan 8.230 nan 0.000 0.436 64 I N -0.380 120.198 120.570 0.014 0.000 2.179 64 I HA -0.289 3.893 4.170 0.020 0.000 0.242 64 I C 2.034 178.078 176.117 -0.123 0.000 1.088 64 I CA 1.000 62.293 61.300 -0.010 0.000 1.357 64 I CB -0.394 37.654 38.000 0.079 0.000 1.051 64 I HN 0.329 nan 8.210 nan 0.000 0.409 65 N N 1.210 119.870 118.700 -0.068 0.000 2.188 65 N HA -0.108 4.644 4.740 0.020 0.000 0.184 65 N C 1.860 177.305 175.510 -0.107 0.000 1.018 65 N CA 1.564 54.559 53.050 -0.092 0.000 0.858 65 N CB -0.346 38.119 38.487 -0.037 0.000 0.989 65 N HN 0.358 nan 8.380 nan 0.000 0.426 66 A N 0.697 123.475 122.820 -0.071 0.000 1.929 66 A HA 0.170 4.503 4.320 0.020 0.000 0.216 66 A C 2.304 179.850 177.584 -0.064 0.000 1.176 66 A CA 1.531 53.536 52.037 -0.053 0.000 0.628 66 A CB -0.568 18.417 19.000 -0.025 0.000 0.816 66 A HN 0.291 nan 8.150 nan 0.000 0.444 67 A N -0.106 122.665 122.820 -0.081 0.000 1.929 67 A HA 0.256 4.588 4.320 0.020 0.000 0.216 67 A C 2.428 179.928 177.584 -0.140 0.000 1.176 67 A CA 1.687 53.703 52.037 -0.036 0.000 0.628 67 A CB -0.853 18.185 19.000 0.063 0.000 0.816 67 A HN 0.976 nan 8.150 nan 0.000 0.444 68 A N -0.301 122.218 122.820 -0.502 0.000 2.019 68 A HA 0.221 4.554 4.320 0.020 0.000 0.219 68 A C 2.300 179.784 177.584 -0.167 0.000 1.164 68 A CA 1.800 53.438 52.037 -0.665 0.000 0.644 68 A CB -0.643 17.889 19.000 -0.780 0.000 0.805 68 A HN 0.990 nan 8.150 nan 0.000 0.449 69 A N -1.202 121.552 122.820 -0.110 0.000 2.132 69 A HA 0.102 4.435 4.320 0.020 0.000 0.213 69 A C 1.122 178.705 177.584 -0.002 0.000 1.154 69 A CA 1.072 53.086 52.037 -0.039 0.000 0.753 69 A CB -0.142 18.834 19.000 -0.040 0.000 0.826 69 A HN 0.406 nan 8.150 nan 0.000 0.469 70 N N -0.255 118.451 118.700 0.011 0.000 2.723 70 N HA 0.324 5.077 4.740 0.020 0.000 0.290 70 N C 0.445 176.004 175.510 0.081 0.000 1.882 70 N CA -0.276 52.793 53.050 0.032 0.000 0.851 70 N CB -0.238 38.251 38.487 0.002 0.000 1.234 70 N HN 0.253 nan 8.380 nan 0.000 0.491 71 I N -0.513 120.151 120.570 0.157 0.000 2.145 71 I HA -0.381 3.801 4.170 0.020 0.000 0.244 71 I C 1.429 177.615 176.117 0.115 0.000 1.075 71 I CA 1.271 62.741 61.300 0.283 0.000 1.332 71 I CB -0.086 38.135 38.000 0.367 0.000 1.033 71 I HN 0.409 nan 8.210 nan 0.000 0.410 72 c N 0.876 119.550 118.600 0.123 0.000 2.539 72 c HA 0.081 4.663 4.570 0.020 0.000 0.271 72 c C 2.375 176.473 174.090 0.012 0.000 1.412 72 c CA 0.540 56.960 56.329 0.151 0.000 1.729 72 c CB -1.780 40.850 42.510 0.200 0.000 1.739 72 c HN 0.673 nan 8.230 nan 0.000 0.570 73 G N -0.734 108.019 108.800 -0.079 0.000 3.088 73 G HA2 -0.005 3.967 3.960 0.020 0.000 0.217 73 G HA3 -0.005 3.967 3.960 0.020 0.000 0.217 73 G C 1.601 176.329 174.900 -0.287 0.000 1.159 73 G CA 0.128 45.100 45.100 -0.214 0.000 0.760 73 G HN 0.424 nan 8.290 nan 0.000 0.550 74 Q N 0.395 120.071 119.800 -0.207 0.000 2.137 74 Q HA -0.045 4.307 4.340 0.020 0.000 0.198 74 Q C 2.393 178.296 176.000 -0.163 0.000 0.960 74 Q CA 0.888 56.605 55.803 -0.145 0.000 0.847 74 Q CB -0.479 28.238 28.738 -0.036 0.000 0.915 74 Q HN 0.928 nan 8.270 nan 0.000 0.448 75 W N 1.492 122.685 121.300 -0.178 0.000 2.350 75 W HA -0.133 4.540 4.660 0.022 0.000 0.289 75 W C 1.372 177.853 176.519 -0.065 0.000 1.215 75 W CA 1.433 58.697 57.345 -0.136 0.000 1.236 75 W CB -1.046 28.314 29.460 -0.167 0.000 1.130 75 W HN 0.143 nan 8.180 nan 0.000 0.541 76 S N 0.302 115.615 115.700 -0.646 0.000 2.496 76 S HA 0.070 4.553 4.470 0.020 0.000 0.224 76 S C 0.835 175.299 174.600 -0.227 0.000 0.996 76 S CA 0.018 57.904 58.200 -0.524 0.000 0.927 76 S CB -0.205 62.393 63.200 -1.004 0.000 0.774 76 S HN 0.133 nan 8.310 nan 0.000 0.524 77 K N 1.872 122.163 120.400 -0.181 0.000 2.180 77 K HA 0.189 4.521 4.320 0.020 0.000 0.251 77 K C -0.714 175.883 176.600 -0.005 0.000 1.014 77 K CA -0.466 55.773 56.287 -0.081 0.000 0.913 77 K CB 0.153 32.618 32.500 -0.057 0.000 1.008 77 K HN 0.177 nan 8.250 nan 0.000 0.490 78 D N 2.988 123.397 120.400 0.016 0.000 2.414 78 D HA 0.071 4.723 4.640 0.020 0.000 0.242 78 D C -2.077 174.283 176.300 0.100 0.000 1.129 78 D CA -1.128 52.904 54.000 0.053 0.000 0.885 78 D CB 0.344 41.173 40.800 0.048 0.000 1.198 78 D HN 0.253 nan 8.370 nan 0.000 0.437 79 P HA 0.199 nan 4.420 nan 0.000 0.274 79 P C -0.474 177.005 177.300 0.298 0.000 1.231 79 P CA -0.417 62.834 63.100 0.253 0.000 0.790 79 P CB 1.242 33.110 31.700 0.280 0.000 0.951 80 R N 0.934 121.602 120.500 0.281 0.000 2.534 80 R HA 0.758 5.110 4.340 0.020 0.000 0.301 80 R C -0.114 176.106 176.300 -0.134 0.000 0.961 80 R CA -0.623 55.544 56.100 0.113 0.000 0.871 80 R CB 2.383 32.746 30.300 0.105 0.000 1.170 80 R HN 0.796 nan 8.270 nan 0.000 0.446 81 G N 0.831 109.305 108.800 -0.544 0.000 2.616 81 G HA2 0.306 4.279 3.960 0.020 0.000 0.294 81 G HA3 0.306 4.279 3.960 0.020 0.000 0.294 81 G C -1.665 172.728 174.900 -0.846 0.000 1.489 81 G CA -0.523 43.857 45.100 -1.201 0.000 0.836 81 G HN 0.283 nan 8.290 nan 0.000 0.527 82 V N 0.945 120.474 119.914 -0.641 0.000 2.407 82 V HA 0.452 4.585 4.120 0.020 0.000 0.278 82 V C 0.326 176.272 176.094 -0.248 0.000 1.037 82 V CA -0.431 61.644 62.300 -0.374 0.000 0.900 82 V CB 1.416 33.062 31.823 -0.295 0.000 0.983 82 V HN 0.787 nan 8.190 nan 0.000 0.459 83 E N 5.146 125.305 120.200 -0.069 0.000 2.146 83 E HA 0.435 4.797 4.350 0.020 0.000 0.282 83 E C -0.906 175.723 176.600 0.050 0.000 0.989 83 E CA -0.576 55.881 56.400 0.094 0.000 0.799 83 E CB 1.055 30.873 29.700 0.198 0.000 1.088 83 E HN 0.653 nan 8.360 nan 0.000 0.397 84 I N 5.593 126.204 120.570 0.068 0.000 2.377 84 I HA 0.207 4.389 4.170 0.020 0.000 0.282 84 I C 0.049 176.231 176.117 0.108 0.000 1.091 84 I CA -0.382 60.949 61.300 0.051 0.000 1.207 84 I CB 0.517 38.528 38.000 0.017 0.000 1.429 84 I HN 0.267 nan 8.210 nan 0.000 0.491 85 K N 5.973 126.444 120.400 0.117 0.000 2.213 85 K HA 0.258 4.591 4.320 0.020 0.000 0.270 85 K C 0.010 176.688 176.600 0.130 0.000 1.002 85 K CA -0.274 56.083 56.287 0.116 0.000 0.868 85 K CB 0.699 33.256 32.500 0.096 0.000 1.093 85 K HN 0.452 nan 8.250 nan 0.000 0.454 86 E N 2.070 122.336 120.200 0.110 0.000 2.297 86 E HA -0.263 4.100 4.350 0.020 0.000 0.228 86 E C -1.322 175.329 176.600 0.086 0.000 1.213 86 E CA 0.459 56.907 56.400 0.079 0.000 0.712 86 E CB -0.952 28.772 29.700 0.039 0.000 1.202 86 E HN 0.335 nan 8.360 nan 0.000 0.376 87 F N 0.582 120.537 119.950 0.008 0.000 2.403 87 F HA 0.251 4.790 4.527 0.020 0.000 0.355 87 F C 1.185 176.989 175.800 0.007 0.000 1.119 87 F CA 0.120 58.117 58.000 -0.005 0.000 1.007 87 F CB 1.166 40.158 39.000 -0.012 0.000 1.194 87 F HN -0.014 nan 8.300 nan 0.000 0.443 88 T N 0.307 114.821 114.554 -0.068 0.000 3.010 88 T HA 0.113 4.475 4.350 0.020 0.000 0.257 88 T C 1.548 176.270 174.700 0.036 0.000 1.020 88 T CA -0.166 61.949 62.100 0.025 0.000 0.938 88 T CB 0.053 68.910 68.868 -0.018 0.000 1.049 88 T HN 0.316 nan 8.240 nan 0.000 0.522 89 K N 1.961 122.333 120.400 -0.047 0.000 2.280 89 K HA 0.188 4.521 4.320 0.020 0.000 0.202 89 K C 1.251 177.959 176.600 0.180 0.000 1.047 89 K CA 0.948 57.262 56.287 0.045 0.000 0.942 89 K CB -0.672 31.820 32.500 -0.013 0.000 0.739 89 K HN 0.728 nan 8.250 nan 0.000 0.457 90 G N 1.145 110.110 108.800 0.275 0.000 3.187 90 G HA2 -0.042 3.931 3.960 0.020 0.000 0.682 90 G HA3 -0.042 3.931 3.960 0.020 0.000 0.682 90 G C -1.248 173.773 174.900 0.202 0.000 1.266 90 G CA -0.622 44.602 45.100 0.208 0.000 0.902 90 G HN 0.147 nan 8.290 nan 0.000 0.589 91 I N 1.374 122.015 120.570 0.120 0.000 2.680 91 I HA 0.729 4.911 4.170 0.020 0.000 0.291 91 I C -0.698 175.435 176.117 0.027 0.000 1.244 91 I CA -0.608 60.703 61.300 0.018 0.000 1.042 91 I CB 2.175 40.089 38.000 -0.143 0.000 1.277 91 I HN 0.570 nan 8.210 nan 0.000 0.423 92 T N 7.989 122.554 114.554 0.018 0.000 2.812 92 T HA 0.568 4.931 4.350 0.020 0.000 0.282 92 T C -0.437 174.261 174.700 -0.004 0.000 0.990 92 T CA -0.276 61.836 62.100 0.020 0.000 0.960 92 T CB 1.227 70.118 68.868 0.040 0.000 0.948 92 T HN 0.311 nan 8.240 nan 0.000 0.438 93 I N 4.962 125.523 120.570 -0.016 0.000 2.359 93 I HA 0.433 4.615 4.170 0.020 0.000 0.284 93 I C -0.392 175.719 176.117 -0.011 0.000 1.018 93 I CA -0.701 60.591 61.300 -0.013 0.000 1.173 93 I CB 0.885 38.865 38.000 -0.033 0.000 1.326 93 I HN 0.473 nan 8.210 nan 0.000 0.462 94 I N 5.147 125.725 120.570 0.014 0.000 2.378 94 I HA 0.481 4.664 4.170 0.020 0.000 0.291 94 I C 0.770 176.923 176.117 0.060 0.000 0.992 94 I CA -0.696 60.609 61.300 0.009 0.000 1.154 94 I CB 1.621 39.619 38.000 -0.003 0.000 1.315 94 I HN 0.505 nan 8.210 nan 0.000 0.448 95 G N 3.965 112.803 108.800 0.063 0.000 2.415 95 G HA2 0.563 4.535 3.960 0.020 0.000 0.269 95 G HA3 0.563 4.535 3.960 0.020 0.000 0.269 95 G C -0.095 174.843 174.900 0.064 0.000 1.209 95 G CA -0.388 44.794 45.100 0.138 0.000 0.835 95 G HN 0.827 nan 8.290 nan 0.000 0.534 96 A N 2.497 125.345 122.820 0.046 0.000 2.322 96 A HA 0.467 4.799 4.320 0.020 0.000 0.269 96 A C 0.615 178.194 177.584 -0.009 0.000 1.094 96 A CA -0.718 51.316 52.037 -0.005 0.000 0.807 96 A CB 0.320 19.298 19.000 -0.037 0.000 1.047 96 A HN 0.644 nan 8.150 nan 0.000 0.487 97 N N 0.383 119.070 118.700 -0.022 0.000 2.411 97 N HA 0.294 5.046 4.740 0.020 0.000 0.261 97 N C 1.175 176.672 175.510 -0.021 0.000 1.248 97 N CA 1.749 54.786 53.050 -0.022 0.000 0.885 97 N CB 0.842 39.309 38.487 -0.033 0.000 1.062 97 N HN 1.212 nan 8.380 nan 0.000 0.471 98 G N 0.572 109.366 108.800 -0.009 0.000 2.232 98 G HA2 -0.286 3.686 3.960 0.020 0.000 0.226 98 G HA3 -0.286 3.686 3.960 0.020 0.000 0.226 98 G C 0.285 175.184 174.900 -0.003 0.000 0.996 98 G CA 0.312 45.406 45.100 -0.010 0.000 0.626 98 G HN 0.826 nan 8.290 nan 0.000 0.509 99 S N 0.119 115.821 115.700 0.003 0.000 2.600 99 S HA 0.753 5.236 4.470 0.020 0.000 0.265 99 S C 0.204 174.869 174.600 0.108 0.000 1.325 99 S CA 0.907 59.120 58.200 0.020 0.000 1.002 99 S CB 1.831 65.043 63.200 0.020 0.000 0.921 99 S HN 2.138 nan 8.310 nan 0.000 0.554 100 S N -0.642 115.169 115.700 0.185 0.000 2.552 100 S HA 0.770 5.252 4.470 0.020 0.000 0.272 100 S C -1.001 173.691 174.600 0.154 0.000 1.150 100 S CA -0.616 57.672 58.200 0.147 0.000 0.849 100 S CB 0.978 64.248 63.200 0.116 0.000 1.113 100 S HN 1.811 nan 8.310 nan 0.000 0.458 101 A N 1.093 123.850 122.820 -0.106 0.000 2.449 101 A HA 0.770 5.102 4.320 0.020 0.000 0.302 101 A C -0.336 177.017 177.584 -0.386 0.000 1.048 101 A CA -0.769 50.997 52.037 -0.451 0.000 0.708 101 A CB 1.363 19.571 19.000 -1.320 0.000 1.274 101 A HN 0.949 nan 8.150 nan 0.000 0.410 102 N N 1.070 119.624 118.700 -0.243 0.000 2.401 102 N HA 0.335 5.087 4.740 0.020 0.000 0.264 102 N C -1.157 174.351 175.510 -0.003 0.000 1.238 102 N CA 0.020 53.018 53.050 -0.087 0.000 0.889 102 N CB 0.189 38.698 38.487 0.037 0.000 1.196 102 N HN 0.571 nan 8.380 nan 0.000 0.511 103 F N -1.833 118.046 119.950 -0.119 0.000 2.613 103 F HA 0.798 5.338 4.527 0.021 0.000 0.314 103 F C 0.113 175.757 175.800 -0.260 0.000 1.075 103 F CA -1.095 56.794 58.000 -0.186 0.000 0.945 103 F CB 0.507 39.367 39.000 -0.234 0.000 1.310 103 F HN -0.215 nan 8.300 nan 0.000 0.467 104 G N 1.229 109.932 108.800 -0.162 0.000 2.552 104 G HA2 0.655 4.627 3.960 0.020 0.000 0.318 104 G HA3 0.655 4.627 3.960 0.020 0.000 0.318 104 G C -1.378 173.228 174.900 -0.490 0.000 1.240 104 G CA -0.973 43.958 45.100 -0.282 0.000 1.002 104 G HN 0.597 nan 8.290 nan 0.000 0.493 105 I N 0.302 120.663 120.570 -0.348 0.000 2.382 105 I HA 0.308 4.490 4.170 0.020 0.000 0.286 105 I C -1.320 174.766 176.117 -0.051 0.000 1.002 105 I CA -1.046 60.103 61.300 -0.251 0.000 1.135 105 I CB 1.371 39.314 38.000 -0.095 0.000 1.288 105 I HN 0.403 nan 8.210 nan 0.000 0.448 106 W N 7.330 128.649 121.300 0.032 0.000 2.296 106 W HA 0.514 5.186 4.660 0.020 0.000 0.316 106 W C -0.213 176.323 176.519 0.028 0.000 1.022 106 W CA -1.193 56.169 57.345 0.029 0.000 1.324 106 W CB 0.880 30.358 29.460 0.030 0.000 1.227 106 W HN 0.270 nan 8.180 nan 0.000 0.409 107 I N 4.116 124.825 120.570 0.231 0.000 2.342 107 I HA 0.219 4.401 4.170 0.020 0.000 0.291 107 I C 0.209 176.409 176.117 0.138 0.000 1.010 107 I CA -0.365 61.025 61.300 0.151 0.000 1.308 107 I CB 0.991 39.061 38.000 0.117 0.000 1.400 107 I HN -0.002 nan 8.210 nan 0.000 0.488 108 K N 6.608 127.082 120.400 0.123 0.000 2.541 108 K HA 0.333 4.665 4.320 0.020 0.000 0.250 108 K C -0.512 176.140 176.600 0.086 0.000 0.950 108 K CA -0.767 55.579 56.287 0.098 0.000 0.805 108 K CB 0.883 33.442 32.500 0.098 0.000 1.166 108 K HN 0.403 nan 8.250 nan 0.000 0.430 109 K N 1.482 121.925 120.400 0.071 0.000 3.077 109 K HA -0.132 4.200 4.320 0.020 0.000 0.264 109 K C -0.776 175.867 176.600 0.073 0.000 1.008 109 K CA 1.069 57.393 56.287 0.062 0.000 0.740 109 K CB -1.635 30.895 32.500 0.050 0.000 1.273 109 K HN 0.704 nan 8.250 nan 0.000 0.477 110 S N -0.735 115.017 115.700 0.087 0.000 2.806 110 S HA 0.716 5.199 4.470 0.020 0.000 0.315 110 S C -0.427 174.230 174.600 0.095 0.000 1.127 110 S CA -0.786 57.477 58.200 0.106 0.000 0.918 110 S CB 2.278 65.562 63.200 0.139 0.000 1.240 110 S HN 0.234 nan 8.310 nan 0.000 0.552 111 S N 0.508 116.273 115.700 0.108 0.000 2.607 111 S HA 0.461 4.943 4.470 0.020 0.000 0.273 111 S C -1.821 172.849 174.600 0.117 0.000 1.148 111 S CA -0.918 57.340 58.200 0.097 0.000 0.833 111 S CB 1.171 64.418 63.200 0.077 0.000 1.130 111 S HN 0.767 nan 8.310 nan 0.000 0.470 112 D N 0.684 121.150 120.400 0.110 0.000 2.802 112 D HA -0.122 4.530 4.640 0.020 0.000 0.229 112 D C -0.910 175.470 176.300 0.133 0.000 1.203 112 D CA 0.640 54.713 54.000 0.122 0.000 0.712 112 D CB -1.040 39.829 40.800 0.115 0.000 0.973 112 D HN 0.229 nan 8.370 nan 0.000 0.407 113 V N 0.682 120.674 119.914 0.130 0.000 2.495 113 V HA 0.484 4.616 4.120 0.020 0.000 0.298 113 V C 0.576 176.747 176.094 0.127 0.000 1.031 113 V CA -0.804 61.561 62.300 0.109 0.000 0.871 113 V CB 2.463 34.340 31.823 0.090 0.000 0.988 113 V HN 0.045 nan 8.190 nan 0.000 0.432 114 V N 5.175 125.149 119.914 0.099 0.000 2.487 114 V HA 0.521 4.654 4.120 0.020 0.000 0.298 114 V C -0.482 175.607 176.094 -0.009 0.000 1.028 114 V CA -0.570 61.781 62.300 0.085 0.000 0.860 114 V CB 2.170 34.067 31.823 0.123 0.000 0.991 114 V HN 0.612 nan 8.190 nan 0.000 0.427 115 V N 5.464 125.340 119.914 -0.063 0.000 2.376 115 V HA 0.537 4.669 4.120 0.020 0.000 0.287 115 V C -0.312 175.691 176.094 -0.152 0.000 1.015 115 V CA -0.422 61.828 62.300 -0.084 0.000 0.834 115 V CB 1.356 33.144 31.823 -0.059 0.000 1.001 115 V HN 0.953 nan 8.190 nan 0.000 0.428 116 Q N 2.548 122.269 119.800 -0.133 0.000 2.451 116 Q HA 0.473 4.826 4.340 0.020 0.000 0.281 116 Q C 0.130 176.088 176.000 -0.071 0.000 1.099 116 Q CA -1.045 54.672 55.803 -0.144 0.000 0.806 116 Q CB 1.853 30.472 28.738 -0.198 0.000 1.419 116 Q HN 0.695 nan 8.270 nan 0.000 0.427 117 N N 0.623 119.299 118.700 -0.040 0.000 2.716 117 N HA -0.173 4.579 4.740 0.020 0.000 0.250 117 N C -1.324 174.193 175.510 0.010 0.000 1.033 117 N CA 0.804 53.849 53.050 -0.008 0.000 0.727 117 N CB -0.127 38.340 38.487 -0.033 0.000 0.950 117 N HN 0.397 nan 8.380 nan 0.000 0.541 118 M N 0.318 119.916 119.600 -0.004 0.000 2.268 118 M HA 0.287 4.780 4.480 0.020 0.000 0.344 118 M C 0.481 176.782 176.300 0.002 0.000 1.106 118 M CA -0.341 54.948 55.300 -0.018 0.000 1.010 118 M CB 1.748 34.290 32.600 -0.097 0.000 1.649 118 M HN 0.091 nan 8.290 nan 0.000 0.443 119 R N 3.600 124.119 120.500 0.031 0.000 2.215 119 R HA 0.643 4.996 4.340 0.020 0.000 0.337 119 R C -1.315 174.999 176.300 0.023 0.000 1.010 119 R CA -0.175 55.992 56.100 0.112 0.000 0.871 119 R CB 0.444 30.846 30.300 0.171 0.000 1.134 119 R HN 0.689 nan 8.270 nan 0.000 0.477 120 I N 3.281 123.811 120.570 -0.067 0.000 2.406 120 I HA 0.542 4.724 4.170 0.020 0.000 0.290 120 I C 0.234 176.016 176.117 -0.559 0.000 0.999 120 I CA -0.681 60.448 61.300 -0.284 0.000 1.124 120 I CB 2.243 40.065 38.000 -0.297 0.000 1.289 120 I HN 0.701 nan 8.210 nan 0.000 0.441 121 G N 3.121 111.484 108.800 -0.729 0.000 2.720 121 G HA2 0.487 4.460 3.960 0.020 0.000 0.295 121 G HA3 0.487 4.460 3.960 0.020 0.000 0.295 121 G C -1.099 173.470 174.900 -0.551 0.000 1.437 121 G CA -0.569 43.773 45.100 -1.264 0.000 0.886 121 G HN 0.545 nan 8.290 nan 0.000 0.509 122 Y N -1.064 118.822 120.300 -0.691 0.000 3.168 122 Y HA -0.214 4.349 4.550 0.021 0.000 0.207 122 Y C 1.192 177.106 175.900 0.024 0.000 1.280 122 Y CA 0.033 57.934 58.100 -0.332 0.000 1.235 122 Y CB -1.711 36.664 38.460 -0.142 0.000 1.370 122 Y HN 0.424 nan 8.280 nan 0.000 0.537 123 L N 2.804 124.084 121.223 0.095 0.000 2.461 123 L HA 0.153 4.505 4.340 0.020 0.000 0.272 123 L C -1.397 175.639 176.870 0.277 0.000 1.197 123 L CA -1.524 53.414 54.840 0.163 0.000 0.836 123 L CB 0.376 42.507 42.059 0.121 0.000 1.105 123 L HN 0.022 nan 8.230 nan 0.000 0.477 124 P HA 0.192 nan 4.420 nan 0.000 0.280 124 P C 0.175 177.570 177.300 0.157 0.000 1.272 124 P CA -0.147 63.044 63.100 0.152 0.000 0.819 124 P CB 1.255 33.015 31.700 0.100 0.000 1.122 125 G N -0.314 108.554 108.800 0.114 0.000 2.212 125 G HA2 -0.205 3.767 3.960 0.020 0.000 0.255 125 G HA3 -0.205 3.767 3.960 0.020 0.000 0.255 125 G C 0.995 175.979 174.900 0.139 0.000 1.062 125 G CA 0.118 45.294 45.100 0.126 0.000 0.815 125 G HN 0.769 nan 8.290 nan 0.000 0.497 126 G N 0.097 108.989 108.800 0.154 0.000 2.432 126 G HA2 0.186 4.158 3.960 0.020 0.000 0.219 126 G HA3 0.186 4.158 3.960 0.020 0.000 0.219 126 G C 1.867 176.823 174.900 0.093 0.000 1.135 126 G CA 2.027 47.203 45.100 0.127 0.000 0.767 126 G HN 1.651 nan 8.290 nan 0.000 0.550 127 A N -0.084 122.826 122.820 0.151 0.000 2.168 127 A HA 0.174 4.506 4.320 0.020 0.000 0.215 127 A C 1.758 179.380 177.584 0.063 0.000 1.152 127 A CA 0.925 53.028 52.037 0.109 0.000 0.716 127 A CB -0.019 19.133 19.000 0.253 0.000 0.794 127 A HN 0.348 nan 8.150 nan 0.000 0.465 128 K N -0.150 120.285 120.400 0.058 0.000 2.861 128 K HA 0.160 4.492 4.320 0.020 0.000 0.210 128 K C -0.619 175.950 176.600 -0.053 0.000 1.112 128 K CA -0.014 56.279 56.287 0.009 0.000 1.076 128 K CB 0.358 32.875 32.500 0.029 0.000 0.853 128 K HN 0.193 nan 8.250 nan 0.000 0.463 129 D N 1.155 121.521 120.400 -0.057 0.000 2.723 129 D HA -0.132 4.521 4.640 0.020 0.000 0.236 129 D C 0.185 176.392 176.300 -0.154 0.000 1.138 129 D CA 0.872 54.798 54.000 -0.122 0.000 0.676 129 D CB -0.953 39.726 40.800 -0.202 0.000 1.069 129 D HN 0.566 nan 8.370 nan 0.000 0.430 130 G N 1.397 110.206 108.800 0.015 0.000 3.102 130 G HA2 0.182 4.154 3.960 0.020 0.000 0.264 130 G HA3 0.182 4.154 3.960 0.020 0.000 0.264 130 G C 0.093 175.130 174.900 0.229 0.000 0.788 130 G CA -0.419 44.793 45.100 0.187 0.000 2.029 130 G HN 0.221 nan 8.290 nan 0.000 0.608 131 D N 1.362 121.872 120.400 0.184 0.000 2.372 131 D HA 0.101 4.753 4.640 0.020 0.000 0.243 131 D C 1.643 178.160 176.300 0.362 0.000 1.121 131 D CA -0.223 53.901 54.000 0.208 0.000 0.898 131 D CB 1.256 42.120 40.800 0.107 0.000 1.202 131 D HN 0.152 nan 8.370 nan 0.000 0.428 132 M N 0.670 120.368 119.600 0.165 0.000 2.200 132 M HA 0.044 4.536 4.480 0.020 0.000 0.265 132 M C 0.526 176.884 176.300 0.097 0.000 1.066 132 M CA 1.270 56.610 55.300 0.066 0.000 1.127 132 M CB 0.240 32.804 32.600 -0.060 0.000 1.379 132 M HN 0.261 nan 8.290 nan 0.000 0.420 133 I N -0.473 120.186 120.570 0.149 0.000 2.644 133 I HA 0.330 4.512 4.170 0.020 0.000 0.291 133 I C -0.683 175.556 176.117 0.203 0.000 1.180 133 I CA -0.655 60.743 61.300 0.163 0.000 1.040 133 I CB 2.699 40.743 38.000 0.074 0.000 1.255 133 I HN 0.040 nan 8.210 nan 0.000 0.422 134 R N 5.131 125.790 120.500 0.265 0.000 2.575 134 R HA 0.759 5.111 4.340 0.020 0.000 0.293 134 R C -1.998 174.395 176.300 0.157 0.000 0.983 134 R CA -0.518 55.689 56.100 0.178 0.000 0.887 134 R CB 2.267 32.638 30.300 0.118 0.000 1.184 134 R HN 0.395 nan 8.270 nan 0.000 0.445 135 V N 3.957 123.938 119.914 0.112 0.000 2.349 135 V HA 0.295 4.427 4.120 0.020 0.000 0.284 135 V C -0.929 175.213 176.094 0.080 0.000 1.014 135 V CA -0.656 61.704 62.300 0.100 0.000 0.826 135 V CB 1.377 33.257 31.823 0.095 0.000 1.009 135 V HN 0.693 nan 8.190 nan 0.000 0.431 136 D N 3.499 123.945 120.400 0.075 0.000 2.502 136 D HA 0.339 4.991 4.640 0.020 0.000 0.249 136 D C 0.011 176.344 176.300 0.055 0.000 1.092 136 D CA -0.203 53.831 54.000 0.056 0.000 0.839 136 D CB 1.520 42.346 40.800 0.043 0.000 1.264 136 D HN 0.561 nan 8.370 nan 0.000 0.511 137 D N 1.967 122.395 120.400 0.047 0.000 2.701 137 D HA -0.171 4.481 4.640 0.020 0.000 0.235 137 D C -0.855 175.476 176.300 0.052 0.000 1.155 137 D CA 0.871 54.897 54.000 0.043 0.000 0.649 137 D CB -1.018 39.805 40.800 0.037 0.000 1.050 137 D HN 0.128 nan 8.370 nan 0.000 0.425 138 S N 0.792 116.527 115.700 0.059 0.000 2.664 138 S HA 0.385 4.867 4.470 0.020 0.000 0.262 138 S C -2.229 172.411 174.600 0.067 0.000 1.229 138 S CA -0.975 57.266 58.200 0.068 0.000 1.151 138 S CB 2.865 66.114 63.200 0.082 0.000 1.054 138 S HN 0.041 nan 8.310 nan 0.000 0.483 139 P HA 0.301 nan 4.420 nan 0.000 0.276 139 P C -0.547 176.794 177.300 0.070 0.000 1.244 139 P CA -0.384 62.751 63.100 0.058 0.000 0.801 139 P CB 0.327 32.055 31.700 0.047 0.000 1.006 140 N N -1.340 117.402 118.700 0.070 0.000 2.708 140 N HA -0.097 4.655 4.740 0.020 0.000 0.255 140 N C -0.843 174.730 175.510 0.106 0.000 1.046 140 N CA 0.593 53.689 53.050 0.077 0.000 0.715 140 N CB -1.640 36.888 38.487 0.069 0.000 0.895 140 N HN 0.179 nan 8.380 nan 0.000 0.545 141 V N 0.345 120.330 119.914 0.118 0.000 2.581 141 V HA 0.571 4.704 4.120 0.020 0.000 0.303 141 V C -0.030 176.205 176.094 0.235 0.000 1.041 141 V CA -0.732 61.662 62.300 0.156 0.000 0.907 141 V CB 2.239 34.135 31.823 0.122 0.000 0.994 141 V HN 0.381 nan 8.190 nan 0.000 0.442 142 W N 4.624 125.938 121.300 0.023 0.000 2.554 142 W HA 0.686 5.358 4.660 0.020 0.000 0.324 142 W C -1.250 175.275 176.519 0.010 0.000 1.018 142 W CA -1.263 56.088 57.345 0.011 0.000 1.243 142 W CB 1.641 31.116 29.460 0.026 0.000 1.345 142 W HN 0.300 nan 8.180 nan 0.000 0.441 143 V N 6.462 126.421 119.914 0.075 0.000 2.294 143 V HA 0.232 4.365 4.120 0.020 0.000 0.272 143 V C -0.674 175.280 176.094 -0.233 0.000 1.027 143 V CA -0.365 61.883 62.300 -0.087 0.000 0.823 143 V CB 0.913 32.737 31.823 0.001 0.000 1.030 143 V HN 0.473 nan 8.190 nan 0.000 0.457 144 D N 1.861 121.991 120.400 -0.449 0.000 2.738 144 D HA 0.530 5.183 4.640 0.020 0.000 0.237 144 D C -0.009 176.167 176.300 -0.207 0.000 1.123 144 D CA -0.519 53.201 54.000 -0.467 0.000 0.856 144 D CB 1.008 41.136 40.800 -1.121 0.000 1.552 144 D HN 0.682 nan 8.370 nan 0.000 0.480 145 H N 1.078 120.081 119.070 -0.112 0.000 2.677 145 H HA -0.174 4.394 4.556 0.021 0.000 0.321 145 H C -0.706 174.596 175.328 -0.043 0.000 1.171 145 H CA 0.748 56.767 56.048 -0.048 0.000 1.139 145 H CB -1.152 28.548 29.762 -0.105 0.000 1.515 145 H HN 0.296 nan 8.280 nan 0.000 0.423 146 N N 0.941 119.662 118.700 0.036 0.000 2.404 146 N HA 0.275 5.028 4.740 0.020 0.000 0.297 146 N C -0.222 175.333 175.510 0.075 0.000 1.163 146 N CA -0.724 52.345 53.050 0.032 0.000 0.864 146 N CB 1.930 40.405 38.487 -0.021 0.000 1.247 146 N HN 0.440 nan 8.380 nan 0.000 0.510 147 E N 1.703 121.961 120.200 0.097 0.000 2.141 147 E HA 0.252 4.614 4.350 0.020 0.000 0.259 147 E C -1.276 175.405 176.600 0.136 0.000 0.883 147 E CA -0.616 55.874 56.400 0.149 0.000 0.744 147 E CB 0.494 30.317 29.700 0.206 0.000 1.150 147 E HN 0.227 nan 8.360 nan 0.000 0.420 148 L N 6.440 127.672 121.223 0.016 0.000 2.298 148 L HA 0.520 4.872 4.340 0.020 0.000 0.284 148 L C -0.561 176.177 176.870 -0.220 0.000 1.013 148 L CA -0.648 54.132 54.840 -0.100 0.000 0.824 148 L CB -0.219 41.774 42.059 -0.111 0.000 1.221 148 L HN 0.474 nan 8.230 nan 0.000 0.418 149 F N 1.004 120.623 119.950 -0.552 0.000 2.685 149 F HA 0.999 5.538 4.527 0.020 0.000 0.315 149 F C -0.265 175.029 175.800 -0.843 0.000 1.126 149 F CA -0.722 56.782 58.000 -0.826 0.000 0.950 149 F CB 1.542 39.799 39.000 -1.237 0.000 1.360 149 F HN 0.555 nan 8.300 nan 0.000 0.469 150 A N 0.498 122.754 122.820 -0.939 0.000 5.767 150 A HA 0.903 5.235 4.320 0.020 0.000 0.190 150 A C -1.861 175.084 177.584 -1.066 0.000 0.899 150 A CA -0.338 50.698 52.037 -1.669 0.000 0.816 150 A CB -0.009 18.012 19.000 -1.633 0.000 2.140 150 A HN 2.064 nan 8.150 nan 0.000 1.042 151 A N 0.378 122.740 122.820 -0.763 0.000 2.335 151 A HA 0.614 4.947 4.320 0.020 0.000 0.304 151 A C -0.708 176.893 177.584 0.028 0.000 1.118 151 A CA -0.422 51.542 52.037 -0.122 0.000 0.757 151 A CB 0.540 19.668 19.000 0.213 0.000 1.188 151 A HN 0.915 nan 8.150 nan 0.000 0.460 152 N N 2.143 120.870 118.700 0.044 0.000 2.744 152 N HA 0.219 4.971 4.740 0.020 0.000 0.290 152 N C -0.605 175.019 175.510 0.191 0.000 1.206 152 N CA 0.644 53.743 53.050 0.081 0.000 1.119 152 N CB -0.746 37.771 38.487 0.049 0.000 1.449 152 N HN 0.799 nan 8.380 nan 0.000 0.514 153 H N -0.373 118.759 119.070 0.104 0.000 3.079 153 H HA 0.412 4.979 4.556 0.020 0.000 0.356 153 H C -1.760 173.631 175.328 0.106 0.000 1.221 153 H CA -0.771 55.339 56.048 0.105 0.000 1.185 153 H CB 1.057 30.898 29.762 0.132 0.000 1.882 153 H HN 0.205 nan 8.280 nan 0.000 0.543 154 E N 2.943 122.805 120.200 -0.564 0.000 2.176 154 E HA 0.424 4.786 4.350 0.020 0.000 0.267 154 E C -1.012 175.266 176.600 -0.537 0.000 0.893 154 E CA -0.506 55.660 56.400 -0.390 0.000 0.761 154 E CB 0.887 30.436 29.700 -0.252 0.000 1.133 154 E HN 0.650 nan 8.360 nan 0.000 0.409 155 c N 3.367 121.823 118.600 -0.240 0.000 2.443 155 c HA 0.417 5.000 4.570 0.020 0.000 0.369 155 c C -0.183 173.831 174.090 -0.127 0.000 1.241 155 c CA -0.624 55.655 56.329 -0.082 0.000 2.413 155 c CB 0.238 42.795 42.510 0.079 0.000 2.451 155 c HN 0.758 nan 8.230 nan 0.000 0.595 156 D N 0.006 120.378 120.400 -0.047 0.000 2.304 156 D HA 0.458 5.110 4.640 0.020 0.000 0.247 156 D C 0.995 177.247 176.300 -0.080 0.000 1.089 156 D CA 1.127 55.088 54.000 -0.064 0.000 0.910 156 D CB 0.363 41.156 40.800 -0.011 0.000 1.199 156 D HN 1.008 nan 8.370 nan 0.000 0.426 157 G N 0.980 109.707 108.800 -0.123 0.000 2.153 157 G HA2 -0.280 3.692 3.960 0.020 0.000 0.252 157 G HA3 -0.280 3.692 3.960 0.020 0.000 0.252 157 G C 0.416 175.100 174.900 -0.360 0.000 0.994 157 G CA 0.564 45.580 45.100 -0.140 0.000 0.698 157 G HN 0.754 nan 8.290 nan 0.000 0.521 158 T N -0.986 113.234 114.554 -0.557 0.000 2.909 158 T HA 0.581 4.943 4.350 0.020 0.000 0.289 158 T C -2.188 172.126 174.700 -0.645 0.000 1.005 158 T CA -1.672 59.802 62.100 -1.043 0.000 1.084 158 T CB 2.089 70.358 68.868 -0.998 0.000 0.975 158 T HN 0.033 nan 8.240 nan 0.000 0.509 159 P HA 0.105 nan 4.420 nan 0.000 0.262 159 P C 0.287 177.438 177.300 -0.248 0.000 1.182 159 P CA 0.602 63.512 63.100 -0.317 0.000 0.761 159 P CB 0.102 31.668 31.700 -0.222 0.000 0.795 160 D N 1.755 122.048 120.400 -0.178 0.000 3.059 160 D HA -0.271 4.382 4.640 0.020 0.000 0.213 160 D C 0.311 176.515 176.300 -0.160 0.000 1.144 160 D CA 1.069 54.982 54.000 -0.144 0.000 0.975 160 D CB -1.808 38.920 40.800 -0.119 0.000 1.125 160 D HN 0.739 nan 8.370 nan 0.000 0.412 161 N N -0.007 118.568 118.700 -0.208 0.000 2.727 161 N HA -0.270 4.482 4.740 0.020 0.000 0.249 161 N C -0.299 175.100 175.510 -0.184 0.000 1.048 161 N CA 1.272 54.198 53.050 -0.207 0.000 0.714 161 N CB -0.439 37.955 38.487 -0.156 0.000 0.959 161 N HN 0.417 nan 8.380 nan 0.000 0.544 162 D N -1.938 118.345 120.400 -0.195 0.000 2.489 162 D HA 0.068 4.721 4.640 0.020 0.000 0.343 162 D C 0.543 176.764 176.300 -0.132 0.000 1.295 162 D CA 0.752 54.666 54.000 -0.143 0.000 0.908 162 D CB 0.323 41.054 40.800 -0.116 0.000 1.382 162 D HN 0.348 nan 8.370 nan 0.000 0.468 163 T N -2.488 111.949 114.554 -0.196 0.000 3.269 163 T HA 0.200 4.562 4.350 0.020 0.000 0.269 163 T C 1.339 175.947 174.700 -0.153 0.000 0.993 163 T CA -0.147 61.864 62.100 -0.149 0.000 0.909 163 T CB 0.341 69.125 68.868 -0.140 0.000 1.115 163 T HN -0.229 nan 8.240 nan 0.000 0.543 164 T N 1.734 116.178 114.554 -0.184 0.000 2.746 164 T HA 0.173 4.535 4.350 0.020 0.000 0.267 164 T C -0.247 174.209 174.700 -0.408 0.000 1.039 164 T CA 1.136 63.096 62.100 -0.232 0.000 1.142 164 T CB -0.246 68.516 68.868 -0.177 0.000 0.866 164 T HN 0.501 nan 8.240 nan 0.000 0.444 165 F N -0.404 119.577 119.950 0.051 0.000 2.631 165 F HA 0.511 5.050 4.527 0.019 0.000 0.308 165 F C 0.020 175.820 175.800 0.001 0.000 1.097 165 F CA -1.398 56.620 58.000 0.030 0.000 0.952 165 F CB 1.617 40.602 39.000 -0.025 0.000 1.307 165 F HN -0.285 nan 8.300 nan 0.000 0.450 166 E N 0.177 120.502 120.200 0.209 0.000 2.700 166 E HA 0.490 4.852 4.350 0.020 0.000 0.253 166 E C -0.463 176.183 176.600 0.077 0.000 1.175 166 E CA -0.346 56.116 56.400 0.104 0.000 1.010 166 E CB 1.431 31.176 29.700 0.073 0.000 1.284 166 E HN 0.575 nan 8.360 nan 0.000 0.557 167 S N -0.164 115.565 115.700 0.049 0.000 2.589 167 S HA 0.209 4.691 4.470 0.020 0.000 0.265 167 S C 0.867 175.485 174.600 0.029 0.000 1.342 167 S CA 0.105 58.327 58.200 0.037 0.000 1.005 167 S CB 1.126 64.352 63.200 0.044 0.000 0.909 167 S HN 0.598 nan 8.310 nan 0.000 0.555 168 A N 1.299 124.131 122.820 0.020 0.000 1.861 168 A HA 0.300 4.633 4.320 0.020 0.000 0.212 168 A C 0.471 178.085 177.584 0.050 0.000 1.199 168 A CA 0.646 52.685 52.037 0.004 0.000 0.613 168 A CB 0.001 18.998 19.000 -0.005 0.000 0.846 168 A HN 0.605 nan 8.150 nan 0.000 0.446 169 V N 1.862 121.829 119.914 0.089 0.000 2.501 169 V HA 0.280 4.413 4.120 0.020 0.000 0.277 169 V C -1.946 174.227 176.094 0.132 0.000 1.004 169 V CA -0.972 61.398 62.300 0.118 0.000 0.862 169 V CB 1.255 33.168 31.823 0.150 0.000 1.035 169 V HN 0.305 nan 8.190 nan 0.000 0.448 170 D N 4.464 124.930 120.400 0.109 0.000 2.249 170 D HA 0.609 5.261 4.640 0.020 0.000 0.246 170 D C -0.315 176.046 176.300 0.102 0.000 1.114 170 D CA 0.080 54.139 54.000 0.097 0.000 0.854 170 D CB 2.380 43.215 40.800 0.058 0.000 1.132 170 D HN 0.372 nan 8.370 nan 0.000 0.461 171 I N 2.712 123.350 120.570 0.113 0.000 2.465 171 I HA 0.357 4.539 4.170 0.020 0.000 0.291 171 I C 0.124 176.292 176.117 0.085 0.000 1.014 171 I CA -0.666 60.696 61.300 0.104 0.000 1.093 171 I CB 1.357 39.432 38.000 0.126 0.000 1.267 171 I HN 0.246 nan 8.210 nan 0.000 0.431 172 K N 3.826 124.265 120.400 0.066 0.000 2.548 172 K HA 0.849 5.181 4.320 0.020 0.000 0.282 172 K C -0.021 176.605 176.600 0.044 0.000 1.006 172 K CA -0.679 55.639 56.287 0.052 0.000 0.892 172 K CB 1.658 34.180 32.500 0.037 0.000 1.499 172 K HN 0.714 nan 8.250 nan 0.000 0.433 173 G N 0.432 109.253 108.800 0.036 0.000 2.569 173 G HA2 -0.222 3.750 3.960 0.020 0.000 0.259 173 G HA3 -0.222 3.750 3.960 0.020 0.000 0.259 173 G C 0.469 175.388 174.900 0.031 0.000 1.263 173 G CA 0.132 45.250 45.100 0.030 0.000 0.928 173 G HN 1.303 nan 8.290 nan 0.000 0.572 174 A N -0.325 122.512 122.820 0.028 0.000 2.233 174 A HA 0.513 4.846 4.320 0.020 0.000 0.230 174 A C 1.358 178.962 177.584 0.033 0.000 1.347 174 A CA 1.414 53.467 52.037 0.026 0.000 1.087 174 A CB -0.604 18.410 19.000 0.023 0.000 0.871 174 A HN 1.515 nan 8.150 nan 0.000 0.519 175 S N 0.890 116.613 115.700 0.040 0.000 4.183 175 S HA 0.044 4.526 4.470 0.020 0.000 0.195 175 S C 1.009 175.631 174.600 0.037 0.000 1.421 175 S CA -0.319 57.910 58.200 0.047 0.000 0.920 175 S CB -0.586 62.649 63.200 0.058 0.000 1.525 175 S HN 0.757 nan 8.310 nan 0.000 0.447 176 N N 1.682 120.397 118.700 0.026 0.000 2.149 176 N HA -0.105 4.647 4.740 0.020 0.000 0.188 176 N C 0.658 176.166 175.510 -0.004 0.000 1.019 176 N CA 1.115 54.169 53.050 0.006 0.000 0.857 176 N CB 0.118 38.607 38.487 0.003 0.000 0.997 176 N HN 0.519 nan 8.380 nan 0.000 0.426 177 T N -1.377 113.194 114.554 0.028 0.000 2.879 177 T HA 0.665 5.027 4.350 0.020 0.000 0.290 177 T C -0.721 174.022 174.700 0.072 0.000 0.993 177 T CA -0.839 61.295 62.100 0.056 0.000 0.975 177 T CB 2.077 70.996 68.868 0.084 0.000 0.981 177 T HN -0.239 nan 8.240 nan 0.000 0.439 178 V N 2.210 122.172 119.914 0.081 0.000 3.012 178 V HA 0.709 4.841 4.120 0.020 0.000 0.307 178 V C -0.443 175.665 176.094 0.023 0.000 1.166 178 V CA -0.863 61.471 62.300 0.056 0.000 0.974 178 V CB 2.640 34.481 31.823 0.032 0.000 1.040 178 V HN 1.099 nan 8.190 nan 0.000 0.428 179 T N 2.671 117.248 114.554 0.038 0.000 2.841 179 T HA 0.599 4.961 4.350 0.020 0.000 0.285 179 T C -0.759 174.006 174.700 0.110 0.000 0.991 179 T CA -0.436 61.674 62.100 0.018 0.000 0.966 179 T CB 1.645 70.486 68.868 -0.044 0.000 0.962 179 T HN 0.396 nan 8.240 nan 0.000 0.438 180 V N 4.145 124.010 119.914 -0.082 0.000 2.326 180 V HA 0.647 4.780 4.120 0.020 0.000 0.281 180 V C -0.040 175.977 176.094 -0.128 0.000 1.015 180 V CA -0.648 61.623 62.300 -0.049 0.000 0.823 180 V CB 0.906 32.704 31.823 -0.043 0.000 1.009 180 V HN 1.061 nan 8.190 nan 0.000 0.436 181 S N 2.766 118.381 115.700 -0.141 0.000 2.599 181 S HA 0.720 5.202 4.470 0.020 0.000 0.287 181 S C -0.473 173.992 174.600 -0.224 0.000 1.105 181 S CA -0.799 57.187 58.200 -0.356 0.000 0.899 181 S CB 1.082 63.949 63.200 -0.554 0.000 1.100 181 S HN 0.647 nan 8.310 nan 0.000 0.482 182 Y N -0.283 119.803 120.300 -0.358 0.000 3.152 182 Y HA -0.218 4.345 4.550 0.021 0.000 0.212 182 Y C 0.102 175.805 175.900 -0.327 0.000 1.198 182 Y CA 0.529 58.372 58.100 -0.429 0.000 1.220 182 Y CB -1.938 35.907 38.460 -1.024 0.000 1.326 182 Y HN 0.654 nan 8.280 nan 0.000 0.562 183 N N 0.215 118.831 118.700 -0.139 0.000 2.443 183 N HA 0.195 4.948 4.740 0.020 0.000 0.295 183 N C -0.927 174.582 175.510 -0.002 0.000 1.076 183 N CA -0.653 52.358 53.050 -0.065 0.000 0.919 183 N CB 1.109 39.538 38.487 -0.096 0.000 1.176 183 N HN 0.144 nan 8.380 nan 0.000 0.487 184 Y N 3.124 123.386 120.300 -0.065 0.000 2.595 184 Y HA 0.437 4.999 4.550 0.020 0.000 0.336 184 Y C -0.642 175.260 175.900 0.003 0.000 0.996 184 Y CA -1.136 56.932 58.100 -0.054 0.000 1.260 184 Y CB -0.160 38.305 38.460 0.009 0.000 1.108 184 Y HN 0.373 nan 8.280 nan 0.000 0.509 185 I N 7.818 128.330 120.570 -0.098 0.000 2.330 185 I HA 0.294 4.476 4.170 0.020 0.000 0.289 185 I C -0.860 175.153 176.117 -0.174 0.000 1.001 185 I CA -0.524 60.677 61.300 -0.166 0.000 1.193 185 I CB 0.703 38.655 38.000 -0.081 0.000 1.345 185 I HN 0.642 nan 8.210 nan 0.000 0.461 186 H N 2.475 121.306 119.070 -0.399 0.000 2.930 186 H HA 0.647 5.215 4.556 0.020 0.000 0.371 186 H C 0.357 175.563 175.328 -0.203 0.000 1.169 186 H CA -0.873 54.971 56.048 -0.341 0.000 1.157 186 H CB 1.675 31.080 29.762 -0.595 0.000 1.789 186 H HN 0.710 nan 8.280 nan 0.000 0.547 187 G N 0.806 109.559 108.800 -0.079 0.000 2.273 187 G HA2 -0.212 3.760 3.960 0.020 0.000 0.280 187 G HA3 -0.212 3.760 3.960 0.020 0.000 0.280 187 G C -0.555 174.228 174.900 -0.195 0.000 1.047 187 G CA 0.348 45.382 45.100 -0.111 0.000 0.869 187 G HN 0.627 nan 8.290 nan 0.000 0.502 188 V N 0.182 120.016 119.914 -0.135 0.000 2.448 188 V HA 0.410 4.542 4.120 0.020 0.000 0.295 188 V C 1.395 177.468 176.094 -0.036 0.000 1.025 188 V CA -0.055 62.168 62.300 -0.128 0.000 0.859 188 V CB 1.685 33.433 31.823 -0.124 0.000 0.988 188 V HN 0.376 nan 8.190 nan 0.000 0.431 189 K N 3.200 123.594 120.400 -0.009 0.000 1.991 189 K HA 0.026 4.358 4.320 0.020 0.000 0.207 189 K C 0.325 176.932 176.600 0.011 0.000 1.045 189 K CA 1.151 57.447 56.287 0.016 0.000 0.937 189 K CB 0.172 32.693 32.500 0.034 0.000 0.720 189 K HN 0.442 nan 8.250 nan 0.000 0.438 190 K N 0.996 121.404 120.400 0.014 0.000 2.347 190 K HA 0.150 4.483 4.320 0.020 0.000 0.262 190 K C 0.512 177.126 176.600 0.024 0.000 1.052 190 K CA -0.280 56.018 56.287 0.017 0.000 0.946 190 K CB 1.980 34.490 32.500 0.017 0.000 1.220 190 K HN -0.109 nan 8.250 nan 0.000 0.450 191 V N 1.120 121.053 119.914 0.031 0.000 2.261 191 V HA -0.023 4.109 4.120 0.020 0.000 0.246 191 V C 0.989 177.128 176.094 0.076 0.000 1.047 191 V CA 1.589 63.925 62.300 0.059 0.000 1.015 191 V CB -0.384 31.496 31.823 0.094 0.000 0.642 191 V HN 0.906 nan 8.190 nan 0.000 0.446 192 G N -0.751 108.092 108.800 0.071 0.000 2.429 192 G HA2 0.493 4.466 3.960 0.020 0.000 0.300 192 G HA3 0.493 4.466 3.960 0.020 0.000 0.300 192 G C -1.635 173.322 174.900 0.096 0.000 1.598 192 G CA -0.524 44.634 45.100 0.097 0.000 0.863 192 G HN 0.336 nan 8.290 nan 0.000 0.614 193 L N -0.879 120.404 121.223 0.101 0.000 2.365 193 L HA 0.988 5.340 4.340 0.020 0.000 0.267 193 L C -0.346 176.609 176.870 0.142 0.000 1.033 193 L CA -1.106 53.795 54.840 0.102 0.000 0.802 193 L CB 1.861 43.965 42.059 0.074 0.000 1.267 193 L HN 0.386 nan 8.230 nan 0.000 0.457 194 D N 0.302 120.787 120.400 0.142 0.000 2.468 194 D HA 0.562 5.215 4.640 0.020 0.000 0.272 194 D C -0.322 176.048 176.300 0.117 0.000 1.221 194 D CA 0.499 54.597 54.000 0.163 0.000 0.860 194 D CB 0.493 41.430 40.800 0.228 0.000 1.190 194 D HN 1.155 nan 8.370 nan 0.000 0.509 195 G N 1.137 109.991 108.800 0.091 0.000 3.326 195 G HA2 0.005 3.977 3.960 0.020 0.000 0.681 195 G HA3 0.005 3.977 3.960 0.020 0.000 0.681 195 G C 0.706 175.639 174.900 0.056 0.000 1.255 195 G CA -0.107 45.034 45.100 0.067 0.000 0.976 195 G HN 0.500 nan 8.290 nan 0.000 0.563 196 S N -0.452 115.272 115.700 0.040 0.000 2.496 196 S HA 0.519 5.001 4.470 0.020 0.000 0.224 196 S C 1.237 175.851 174.600 0.022 0.000 0.996 196 S CA 1.392 59.608 58.200 0.027 0.000 0.927 196 S CB 0.059 63.268 63.200 0.015 0.000 0.774 196 S HN 2.344 nan 8.310 nan 0.000 0.524 197 S N -0.582 115.133 115.700 0.025 0.000 2.643 197 S HA 0.525 5.008 4.470 0.020 0.000 0.270 197 S C 0.414 175.028 174.600 0.024 0.000 1.166 197 S CA -0.281 57.931 58.200 0.020 0.000 0.815 197 S CB 0.917 64.123 63.200 0.011 0.000 1.139 197 S HN -0.023 nan 8.310 nan 0.000 0.472 198 S N 1.302 117.013 115.700 0.019 0.000 2.419 198 S HA -0.102 4.380 4.470 0.020 0.000 0.235 198 S C 1.916 176.523 174.600 0.012 0.000 1.019 198 S CA 1.601 59.811 58.200 0.017 0.000 0.982 198 S CB -0.636 62.569 63.200 0.009 0.000 0.789 198 S HN 0.967 nan 8.310 nan 0.000 0.490 199 S N 0.782 116.488 115.700 0.010 0.000 2.478 199 S HA 0.038 4.520 4.470 0.020 0.000 0.222 199 S C 0.659 175.266 174.600 0.011 0.000 1.008 199 S CA 0.229 58.433 58.200 0.007 0.000 0.928 199 S CB -0.233 62.969 63.200 0.004 0.000 0.781 199 S HN 0.282 nan 8.310 nan 0.000 0.518 200 D N 3.412 123.822 120.400 0.017 0.000 2.713 200 D HA 0.217 4.870 4.640 0.020 0.000 0.229 200 D C -0.059 176.258 176.300 0.029 0.000 1.136 200 D CA 0.029 54.042 54.000 0.022 0.000 1.010 200 D CB -0.150 40.665 40.800 0.025 0.000 1.084 200 D HN 0.517 nan 8.370 nan 0.000 0.495 201 T N -1.268 113.300 114.554 0.024 0.000 2.895 201 T HA 0.821 5.184 4.350 0.020 0.000 0.283 201 T C 0.624 175.338 174.700 0.023 0.000 1.014 201 T CA -0.128 61.989 62.100 0.029 0.000 1.037 201 T CB 2.138 71.019 68.868 0.021 0.000 1.006 201 T HN 0.315 nan 8.240 nan 0.000 0.468 202 G N 1.244 110.061 108.800 0.029 0.000 2.250 202 G HA2 0.356 4.329 3.960 0.020 0.000 0.252 202 G HA3 0.356 4.329 3.960 0.020 0.000 0.252 202 G C -1.075 173.835 174.900 0.017 0.000 1.325 202 G CA -0.475 44.633 45.100 0.013 0.000 1.091 202 G HN 1.036 nan 8.290 nan 0.000 0.476 203 R N -1.470 119.024 120.500 -0.009 0.000 3.337 203 R HA -0.145 4.208 4.340 0.020 0.000 0.490 203 R C -0.762 175.494 176.300 -0.073 0.000 0.830 203 R CA 0.881 56.968 56.100 -0.022 0.000 1.485 203 R CB -1.011 29.304 30.300 0.024 0.000 2.108 203 R HN 0.792 nan 8.270 nan 0.000 0.519 204 N N 1.201 119.804 118.700 -0.163 0.000 2.524 204 N HA 0.386 5.138 4.740 0.020 0.000 0.261 204 N C -0.805 174.641 175.510 -0.105 0.000 0.998 204 N CA -0.698 52.097 53.050 -0.425 0.000 0.915 204 N CB 1.057 38.880 38.487 -1.107 0.000 1.187 204 N HN 0.174 nan 8.380 nan 0.000 0.507 205 I N 1.347 122.024 120.570 0.178 0.000 2.493 205 I HA 0.411 4.593 4.170 0.020 0.000 0.298 205 I C 0.237 176.577 176.117 0.372 0.000 0.998 205 I CA -0.538 60.885 61.300 0.205 0.000 1.137 205 I CB 1.617 39.641 38.000 0.041 0.000 1.310 205 I HN 0.309 nan 8.210 nan 0.000 0.445 206 T N 5.591 120.220 114.554 0.124 0.000 2.815 206 T HA 0.511 4.873 4.350 0.020 0.000 0.289 206 T C -0.917 173.722 174.700 -0.103 0.000 1.000 206 T CA -0.306 61.867 62.100 0.122 0.000 0.958 206 T CB 0.481 69.355 68.868 0.009 0.000 0.944 206 T HN 0.204 nan 8.240 nan 0.000 0.442 207 Y N 3.798 124.160 120.300 0.103 0.000 2.356 207 Y HA 0.488 5.051 4.550 0.022 0.000 0.334 207 Y C 0.565 176.386 175.900 -0.132 0.000 0.958 207 Y CA -0.959 57.155 58.100 0.024 0.000 1.196 207 Y CB 0.657 39.197 38.460 0.134 0.000 1.137 207 Y HN 0.801 nan 8.280 nan 0.000 0.485 208 H N -1.750 117.170 119.070 -0.250 0.000 2.930 208 H HA 0.506 5.074 4.556 0.020 0.000 0.371 208 H C -0.663 174.361 175.328 -0.506 0.000 1.169 208 H CA -1.720 53.950 56.048 -0.630 0.000 1.157 208 H CB 0.890 29.886 29.762 -1.277 0.000 1.789 208 H HN 0.647 nan 8.280 nan 0.000 0.547 209 H N -0.666 118.103 119.070 -0.502 0.000 2.820 209 H HA -0.189 4.379 4.556 0.021 0.000 0.295 209 H C -0.670 174.302 175.328 -0.592 0.000 1.187 209 H CA 0.965 56.612 56.048 -0.668 0.000 1.144 209 H CB -1.501 27.444 29.762 -1.360 0.000 1.354 209 H HN 0.723 nan 8.280 nan 0.000 0.395 210 N N 0.607 119.078 118.700 -0.381 0.000 2.473 210 N HA 0.190 4.943 4.740 0.020 0.000 0.291 210 N C -0.646 174.634 175.510 -0.383 0.000 1.083 210 N CA -0.430 52.363 53.050 -0.428 0.000 0.951 210 N CB 1.329 39.443 38.487 -0.621 0.000 1.164 210 N HN 0.146 nan 8.380 nan 0.000 0.480 211 Y N 2.966 123.009 120.300 -0.429 0.000 2.356 211 Y HA 0.333 4.895 4.550 0.019 0.000 0.334 211 Y C -1.399 174.408 175.900 -0.155 0.000 0.958 211 Y CA -1.395 56.568 58.100 -0.228 0.000 1.196 211 Y CB -0.206 38.170 38.460 -0.139 0.000 1.137 211 Y HN 0.368 nan 8.280 nan 0.000 0.485 212 Y N 4.492 124.852 120.300 0.101 0.000 2.360 212 Y HA 0.443 5.006 4.550 0.022 0.000 0.337 212 Y C 0.082 175.970 175.900 -0.020 0.000 1.039 212 Y CA -0.672 57.435 58.100 0.011 0.000 1.109 212 Y CB 1.574 40.075 38.460 0.070 0.000 1.201 212 Y HN 0.638 nan 8.280 nan 0.000 0.458 213 N N 1.882 120.622 118.700 0.068 0.000 2.455 213 N HA 0.237 4.990 4.740 0.020 0.000 0.285 213 N C -1.798 173.752 175.510 0.067 0.000 1.080 213 N CA -0.455 52.622 53.050 0.044 0.000 0.932 213 N CB 1.132 39.548 38.487 -0.119 0.000 1.610 213 N HN 0.609 nan 8.380 nan 0.000 0.493 214 D N 1.623 122.074 120.400 0.085 0.000 2.828 214 D HA -0.149 4.504 4.640 0.020 0.000 0.241 214 D C -1.260 175.072 176.300 0.052 0.000 1.142 214 D CA 1.303 55.343 54.000 0.066 0.000 0.755 214 D CB -0.911 39.925 40.800 0.061 0.000 1.014 214 D HN 0.385 nan 8.370 nan 0.000 0.420 215 V N -0.892 119.059 119.914 0.061 0.000 2.823 215 V HA 0.659 4.791 4.120 0.020 0.000 0.312 215 V C 1.027 177.138 176.094 0.028 0.000 1.072 215 V CA -0.436 61.892 62.300 0.047 0.000 0.937 215 V CB 1.976 33.848 31.823 0.082 0.000 1.013 215 V HN 0.117 nan 8.190 nan 0.000 0.430 216 N N 2.216 120.926 118.700 0.017 0.000 2.258 216 N HA 0.497 5.250 4.740 0.020 0.000 0.183 216 N C 0.330 175.837 175.510 -0.004 0.000 1.029 216 N CA 1.271 54.326 53.050 0.007 0.000 0.857 216 N CB 0.394 38.886 38.487 0.009 0.000 1.008 216 N HN 1.275 nan 8.380 nan 0.000 0.433 217 A N -1.323 121.496 122.820 -0.002 0.000 2.536 217 A HA 0.691 5.023 4.320 0.020 0.000 0.293 217 A C -1.190 176.389 177.584 -0.009 0.000 1.119 217 A CA -0.651 51.383 52.037 -0.005 0.000 0.654 217 A CB 0.705 19.724 19.000 0.032 0.000 1.291 217 A HN 0.262 nan 8.150 nan 0.000 0.439 218 R N -0.965 119.530 120.500 -0.009 0.000 2.920 218 R HA -0.113 4.239 4.340 0.020 0.000 0.282 218 R C -1.114 175.146 176.300 -0.067 0.000 0.954 218 R CA 0.790 56.885 56.100 -0.009 0.000 0.659 218 R CB -2.226 28.089 30.300 0.025 0.000 1.559 218 R HN 0.547 nan 8.270 nan 0.000 0.443 219 L N 0.608 121.745 121.223 -0.143 0.000 3.168 219 L HA 0.348 4.700 4.340 0.020 0.000 0.277 219 L C -1.749 174.910 176.870 -0.352 0.000 1.308 219 L CA -1.325 53.350 54.840 -0.275 0.000 0.976 219 L CB 0.411 42.242 42.059 -0.380 0.000 1.383 219 L HN 0.184 nan 8.230 nan 0.000 0.572 220 P HA 0.196 nan 4.420 nan 0.000 0.307 220 P C -0.826 176.462 177.300 -0.020 0.000 1.307 220 P CA -0.723 62.295 63.100 -0.138 0.000 0.814 220 P CB 2.250 33.911 31.700 -0.064 0.000 1.311 221 L N 0.758 122.005 121.223 0.041 0.000 2.302 221 L HA 0.269 4.621 4.340 0.020 0.000 0.285 221 L C 0.363 177.293 176.870 0.099 0.000 1.090 221 L CA -0.403 54.483 54.840 0.077 0.000 0.866 221 L CB -0.161 41.952 42.059 0.090 0.000 1.244 221 L HN 0.358 nan 8.230 nan 0.000 0.435 222 Q N 5.499 125.365 119.800 0.111 0.000 2.256 222 Q HA 0.341 4.694 4.340 0.020 0.000 0.254 222 Q C -0.934 175.142 176.000 0.126 0.000 0.916 222 Q CA -0.603 55.283 55.803 0.138 0.000 0.932 222 Q CB 1.019 29.857 28.738 0.167 0.000 1.207 222 Q HN 0.626 nan 8.270 nan 0.000 0.426 223 R N 3.039 123.607 120.500 0.115 0.000 2.352 223 R HA 0.403 4.755 4.340 0.020 0.000 0.304 223 R C -0.098 176.251 176.300 0.081 0.000 1.104 223 R CA 0.280 56.434 56.100 0.090 0.000 0.991 223 R CB 1.268 31.612 30.300 0.074 0.000 1.140 223 R HN 1.045 nan 8.270 nan 0.000 0.540 224 G N 1.588 110.436 108.800 0.080 0.000 2.752 224 G HA2 -0.033 3.939 3.960 0.020 0.000 0.234 224 G HA3 -0.033 3.939 3.960 0.020 0.000 0.234 224 G C 0.367 175.315 174.900 0.080 0.000 1.367 224 G CA -0.339 44.800 45.100 0.065 0.000 0.879 224 G HN 1.029 nan 8.290 nan 0.000 0.563 225 G N -1.944 106.887 108.800 0.052 0.000 2.562 225 G HA2 0.180 4.152 3.960 0.020 0.000 0.250 225 G HA3 0.180 4.152 3.960 0.020 0.000 0.250 225 G C -0.129 174.820 174.900 0.082 0.000 1.269 225 G CA 0.389 45.514 45.100 0.042 0.000 0.919 225 G HN 1.752 nan 8.290 nan 0.000 0.574 226 L N -0.948 120.333 121.223 0.098 0.000 2.401 226 L HA 0.739 5.091 4.340 0.020 0.000 0.266 226 L C -0.333 176.780 176.870 0.406 0.000 0.991 226 L CA -1.141 53.848 54.840 0.249 0.000 0.818 226 L CB 2.368 44.472 42.059 0.076 0.000 1.321 226 L HN 0.558 nan 8.230 nan 0.000 0.413 227 V N 1.190 121.462 119.914 0.597 0.000 2.623 227 V HA 0.301 4.433 4.120 0.020 0.000 0.304 227 V C -0.997 175.433 176.094 0.559 0.000 1.054 227 V CA -0.478 62.166 62.300 0.572 0.000 0.882 227 V CB 2.050 34.152 31.823 0.465 0.000 1.002 227 V HN 0.731 nan 8.190 nan 0.000 0.424 228 H N 4.260 123.609 119.070 0.466 0.000 2.595 228 H HA 0.737 5.305 4.556 0.020 0.000 0.313 228 H C -0.335 175.181 175.328 0.314 0.000 1.023 228 H CA -0.549 55.649 56.048 0.250 0.000 1.218 228 H CB 1.391 31.319 29.762 0.275 0.000 1.403 228 H HN 0.789 nan 8.280 nan 0.000 0.477 229 A N 6.245 129.250 122.820 0.308 0.000 2.277 229 A HA 0.355 4.687 4.320 0.020 0.000 0.318 229 A C -1.533 176.148 177.584 0.162 0.000 1.339 229 A CA -0.621 51.550 52.037 0.224 0.000 0.875 229 A CB -0.267 18.907 19.000 0.291 0.000 1.158 229 A HN 0.734 nan 8.150 nan 0.000 0.514 230 Y N -0.234 119.983 120.300 -0.139 0.000 2.477 230 Y HA 0.582 5.144 4.550 0.020 0.000 0.347 230 Y C 0.082 175.850 175.900 -0.220 0.000 0.981 230 Y CA -1.271 56.739 58.100 -0.149 0.000 1.033 230 Y CB 0.941 39.255 38.460 -0.244 0.000 1.245 230 Y HN 0.767 nan 8.280 nan 0.000 0.455 231 N N 1.519 120.161 118.700 -0.096 0.000 2.747 231 N HA -0.255 4.498 4.740 0.020 0.000 0.249 231 N C -1.287 173.973 175.510 -0.418 0.000 1.107 231 N CA 0.552 53.402 53.050 -0.332 0.000 0.707 231 N CB -0.685 37.349 38.487 -0.755 0.000 1.054 231 N HN 0.703 nan 8.380 nan 0.000 0.555 232 N N 0.919 119.426 118.700 -0.322 0.000 2.487 232 N HA 0.388 5.140 4.740 0.020 0.000 0.292 232 N C -0.508 174.731 175.510 -0.452 0.000 1.108 232 N CA -0.315 52.471 53.050 -0.440 0.000 0.956 232 N CB 1.724 39.842 38.487 -0.614 0.000 1.176 232 N HN 0.131 nan 8.380 nan 0.000 0.484 233 L N 2.839 123.855 121.223 -0.343 0.000 2.276 233 L HA 0.357 4.709 4.340 0.020 0.000 0.286 233 L C -1.303 175.567 176.870 0.000 0.000 1.024 233 L CA -0.725 54.035 54.840 -0.133 0.000 0.826 233 L CB 0.148 42.106 42.059 -0.169 0.000 1.211 233 L HN 0.494 nan 8.230 nan 0.000 0.422 234 Y N 2.649 123.016 120.300 0.110 0.000 2.402 234 Y HA 0.410 4.973 4.550 0.022 0.000 0.332 234 Y C 0.572 176.580 175.900 0.180 0.000 0.960 234 Y CA -0.728 57.448 58.100 0.127 0.000 1.228 234 Y CB 1.600 40.013 38.460 -0.078 0.000 1.120 234 Y HN 0.477 nan 8.280 nan 0.000 0.491 235 T N -0.273 114.500 114.554 0.365 0.000 2.893 235 T HA 0.390 4.752 4.350 0.020 0.000 0.291 235 T C -0.375 174.450 174.700 0.207 0.000 1.028 235 T CA -1.205 61.067 62.100 0.286 0.000 0.995 235 T CB 1.387 70.440 68.868 0.309 0.000 1.051 235 T HN 0.606 nan 8.240 nan 0.000 0.470 236 N N 0.879 119.668 118.700 0.149 0.000 2.671 236 N HA -0.130 4.622 4.740 0.020 0.000 0.261 236 N C -0.889 174.667 175.510 0.077 0.000 1.053 236 N CA 0.386 53.495 53.050 0.098 0.000 0.732 236 N CB -1.104 37.443 38.487 0.100 0.000 0.887 236 N HN 0.758 nan 8.380 nan 0.000 0.546 237 I N 0.955 121.554 120.570 0.049 0.000 2.297 237 I HA 0.070 4.252 4.170 0.020 0.000 0.291 237 I C 1.866 177.969 176.117 -0.024 0.000 1.033 237 I CA -0.346 60.962 61.300 0.012 0.000 1.253 237 I CB 1.164 39.154 38.000 -0.016 0.000 1.396 237 I HN 0.188 nan 8.210 nan 0.000 0.476 238 T N 0.709 115.257 114.554 -0.010 0.000 3.088 238 T HA 0.101 4.464 4.350 0.020 0.000 0.259 238 T C 1.262 175.944 174.700 -0.031 0.000 1.122 238 T CA 0.699 62.789 62.100 -0.017 0.000 1.095 238 T CB 0.311 69.183 68.868 0.007 0.000 0.930 238 T HN 0.718 nan 8.240 nan 0.000 0.508 239 G N 0.933 109.711 108.800 -0.036 0.000 2.682 239 G HA2 0.493 4.465 3.960 0.020 0.000 0.200 239 G HA3 0.493 4.465 3.960 0.020 0.000 0.200 239 G C 0.117 174.985 174.900 -0.053 0.000 1.179 239 G CA 0.296 45.380 45.100 -0.028 0.000 0.718 239 G HN 0.829 nan 8.290 nan 0.000 0.685 240 S N -1.349 114.316 115.700 -0.059 0.000 2.567 240 S HA 0.684 5.166 4.470 0.020 0.000 0.270 240 S C 0.195 174.722 174.600 -0.121 0.000 1.152 240 S CA 0.022 58.163 58.200 -0.098 0.000 0.835 240 S CB 1.401 64.570 63.200 -0.051 0.000 1.115 240 S HN 0.787 nan 8.310 nan 0.000 0.459 241 G N 0.351 109.044 108.800 -0.179 0.000 3.226 241 G HA2 0.498 4.470 3.960 0.020 0.000 0.190 241 G HA3 0.498 4.470 3.960 0.020 0.000 0.190 241 G C -0.643 174.140 174.900 -0.195 0.000 1.988 241 G CA -0.690 44.276 45.100 -0.223 0.000 0.859 241 G HN 0.608 nan 8.290 nan 0.000 0.631 242 L N 1.711 122.802 121.223 -0.221 0.000 2.315 242 L HA 0.315 4.667 4.340 0.020 0.000 0.283 242 L C -0.127 176.692 176.870 -0.085 0.000 1.089 242 L CA -0.314 54.439 54.840 -0.146 0.000 0.833 242 L CB 0.922 42.901 42.059 -0.132 0.000 1.170 242 L HN 0.249 nan 8.230 nan 0.000 0.442 243 N N 3.066 121.757 118.700 -0.014 0.000 2.699 243 N HA 0.193 4.945 4.740 0.020 0.000 0.232 243 N C -1.089 174.490 175.510 0.115 0.000 1.027 243 N CA -0.366 52.709 53.050 0.042 0.000 0.920 243 N CB 0.996 39.509 38.487 0.044 0.000 1.148 243 N HN 0.241 nan 8.380 nan 0.000 0.509 244 V N 4.765 124.795 119.914 0.195 0.000 2.387 244 V HA 0.331 4.463 4.120 0.020 0.000 0.260 244 V C 0.828 177.056 176.094 0.223 0.000 1.054 244 V CA -0.196 62.250 62.300 0.243 0.000 0.967 244 V CB -0.363 31.680 31.823 0.366 0.000 1.036 244 V HN 0.451 nan 8.190 nan 0.000 0.481 245 R N 2.663 123.261 120.500 0.164 0.000 2.960 245 R HA 0.558 4.911 4.340 0.020 0.000 0.249 245 R C -0.242 176.110 176.300 0.087 0.000 1.192 245 R CA -1.002 55.175 56.100 0.129 0.000 1.035 245 R CB 0.542 30.912 30.300 0.116 0.000 1.234 245 R HN 0.405 nan 8.270 nan 0.000 0.493 246 Q N 1.166 120.990 119.800 0.041 0.000 2.416 246 Q HA -0.269 4.083 4.340 0.020 0.000 0.319 246 Q C -1.016 174.996 176.000 0.020 0.000 1.318 246 Q CA 1.261 57.072 55.803 0.014 0.000 0.915 246 Q CB -2.072 26.680 28.738 0.024 0.000 1.184 246 Q HN 0.904 nan 8.270 nan 0.000 0.444 247 N N -2.788 115.924 118.700 0.020 0.000 2.747 247 N HA -0.207 4.545 4.740 0.020 0.000 0.249 247 N C 0.468 176.009 175.510 0.051 0.000 1.107 247 N CA 0.593 53.657 53.050 0.023 0.000 0.707 247 N CB -0.845 37.640 38.487 -0.004 0.000 1.054 247 N HN 0.665 nan 8.380 nan 0.000 0.555 248 G N -0.277 108.577 108.800 0.089 0.000 2.539 248 G HA2 0.402 4.374 3.960 0.020 0.000 0.258 248 G HA3 0.402 4.374 3.960 0.020 0.000 0.258 248 G C -0.293 174.704 174.900 0.161 0.000 1.202 248 G CA -0.256 44.919 45.100 0.125 0.000 0.851 248 G HN 0.199 nan 8.290 nan 0.000 0.556 249 Q N -0.602 119.327 119.800 0.215 0.000 2.333 249 Q HA 0.594 4.947 4.340 0.020 0.000 0.267 249 Q C -0.437 175.867 176.000 0.507 0.000 1.012 249 Q CA -0.623 55.370 55.803 0.317 0.000 0.824 249 Q CB 2.321 31.220 28.738 0.268 0.000 1.290 249 Q HN 0.702 nan 8.270 nan 0.000 0.449 250 A N 2.240 125.308 122.820 0.413 0.000 2.386 250 A HA 0.708 5.040 4.320 0.020 0.000 0.311 250 A C -1.686 175.851 177.584 -0.079 0.000 1.068 250 A CA -0.587 51.599 52.037 0.249 0.000 0.743 250 A CB 1.221 20.372 19.000 0.253 0.000 1.258 250 A HN 0.552 nan 8.150 nan 0.000 0.429 251 L N 3.149 124.082 121.223 -0.485 0.000 2.324 251 L HA 0.591 4.943 4.340 0.020 0.000 0.274 251 L C -1.198 175.648 176.870 -0.041 0.000 1.012 251 L CA -0.189 54.331 54.840 -0.534 0.000 0.859 251 L CB 0.373 41.687 42.059 -1.242 0.000 1.224 251 L HN 0.541 nan 8.230 nan 0.000 0.429 252 I N 5.557 126.154 120.570 0.044 0.000 2.310 252 I HA 0.330 4.513 4.170 0.020 0.000 0.287 252 I C -0.164 176.075 176.117 0.202 0.000 1.073 252 I CA -0.257 61.137 61.300 0.157 0.000 1.216 252 I CB 0.531 38.593 38.000 0.103 0.000 1.415 252 I HN 0.650 nan 8.210 nan 0.000 0.480 253 E N 4.728 125.082 120.200 0.258 0.000 2.293 253 E HA 0.446 4.808 4.350 0.020 0.000 0.270 253 E C -0.585 176.173 176.600 0.263 0.000 0.879 253 E CA -0.975 55.578 56.400 0.256 0.000 0.756 253 E CB 1.251 31.095 29.700 0.240 0.000 1.208 253 E HN 0.403 nan 8.360 nan 0.000 0.428 254 N N 1.438 120.279 118.700 0.235 0.000 2.725 254 N HA -0.171 4.581 4.740 0.020 0.000 0.251 254 N C -1.386 174.222 175.510 0.164 0.000 1.031 254 N CA 0.905 54.073 53.050 0.197 0.000 0.720 254 N CB -1.261 37.333 38.487 0.178 0.000 0.930 254 N HN 0.573 nan 8.380 nan 0.000 0.543 255 N N -0.577 118.231 118.700 0.181 0.000 2.471 255 N HA 0.441 5.193 4.740 0.020 0.000 0.288 255 N C -0.788 174.745 175.510 0.038 0.000 1.220 255 N CA -0.342 52.740 53.050 0.053 0.000 0.893 255 N CB 1.238 39.718 38.487 -0.011 0.000 1.256 255 N HN 0.229 nan 8.380 nan 0.000 0.534 256 W N 2.217 123.352 121.300 -0.274 0.000 2.424 256 W HA 0.432 5.106 4.660 0.022 0.000 0.318 256 W C -1.905 174.453 176.519 -0.269 0.000 1.016 256 W CA -0.542 56.670 57.345 -0.220 0.000 1.268 256 W CB 0.323 29.678 29.460 -0.175 0.000 1.297 256 W HN 0.368 nan 8.180 nan 0.000 0.428 257 F N 3.907 123.679 119.950 -0.296 0.000 2.443 257 F HA 0.446 4.987 4.527 0.022 0.000 0.335 257 F C 0.165 175.800 175.800 -0.276 0.000 1.104 257 F CA -0.602 57.307 58.000 -0.151 0.000 1.013 257 F CB 1.907 40.770 39.000 -0.229 0.000 1.136 257 F HN 0.285 nan 8.300 nan 0.000 0.470 258 E N 1.978 122.278 120.200 0.166 0.000 2.381 258 E HA 0.249 4.611 4.350 0.020 0.000 0.286 258 E C -1.368 175.325 176.600 0.155 0.000 0.960 258 E CA -0.873 55.635 56.400 0.180 0.000 0.793 258 E CB 1.114 31.029 29.700 0.358 0.000 1.225 258 E HN 0.556 nan 8.360 nan 0.000 0.420 259 K N 0.592 121.054 120.400 0.103 0.000 3.689 259 K HA -0.187 4.145 4.320 0.020 0.000 0.276 259 K C -1.246 175.361 176.600 0.013 0.000 0.932 259 K CA 0.953 57.272 56.287 0.053 0.000 0.758 259 K CB -1.581 30.970 32.500 0.085 0.000 1.500 259 K HN 0.419 nan 8.250 nan 0.000 0.448 260 A N 1.592 124.371 122.820 -0.067 0.000 2.374 260 A HA 0.715 5.047 4.320 0.020 0.000 0.305 260 A C -0.181 177.219 177.584 -0.307 0.000 1.053 260 A CA -0.820 51.136 52.037 -0.134 0.000 0.726 260 A CB 1.086 20.034 19.000 -0.085 0.000 1.229 260 A HN 0.337 nan 8.150 nan 0.000 0.431 261 I N 2.289 122.686 120.570 -0.289 0.000 2.336 261 I HA 0.230 4.412 4.170 0.020 0.000 0.292 261 I C -0.176 175.666 176.117 -0.458 0.000 0.991 261 I CA -0.598 60.475 61.300 -0.378 0.000 1.227 261 I CB 0.977 38.847 38.000 -0.216 0.000 1.366 261 I HN 0.720 nan 8.210 nan 0.000 0.466 262 N N 5.771 124.023 118.700 -0.747 0.000 2.714 262 N HA -0.145 4.607 4.740 0.020 0.000 0.253 262 N C -1.717 173.472 175.510 -0.535 0.000 1.024 262 N CA 0.282 52.946 53.050 -0.644 0.000 0.726 262 N CB -0.802 37.571 38.487 -0.190 0.000 0.908 262 N HN 0.508 nan 8.380 nan 0.000 0.542 263 P HA -0.134 nan 4.420 nan 0.000 0.216 263 P C 0.343 177.405 177.300 -0.396 0.000 1.150 263 P CA 1.173 63.982 63.100 -0.485 0.000 0.837 263 P CB 0.477 31.811 31.700 -0.609 0.000 0.786 264 V N -0.777 118.942 119.914 -0.325 0.000 2.482 264 V HA 0.481 4.613 4.120 0.020 0.000 0.295 264 V C -0.031 175.817 176.094 -0.411 0.000 1.026 264 V CA -0.279 61.718 62.300 -0.504 0.000 0.856 264 V CB 1.647 32.920 31.823 -0.916 0.000 1.001 264 V HN 0.080 nan 8.190 nan 0.000 0.424 265 T N 2.340 116.719 114.554 -0.292 0.000 2.731 265 T HA 0.670 5.033 4.350 0.020 0.000 0.300 265 T C -1.446 173.375 174.700 0.201 0.000 1.283 265 T CA -0.301 61.802 62.100 0.006 0.000 1.005 265 T CB 2.161 71.073 68.868 0.073 0.000 1.420 265 T HN 0.657 nan 8.240 nan 0.000 0.503 266 S N 0.755 116.623 115.700 0.280 0.000 2.673 266 S HA 0.645 5.127 4.470 0.020 0.000 0.256 266 S C -1.024 173.710 174.600 0.223 0.000 1.141 266 S CA -0.743 57.636 58.200 0.298 0.000 1.109 266 S CB -0.022 63.429 63.200 0.419 0.000 1.101 266 S HN 0.882 nan 8.310 nan 0.000 0.471 267 R N 2.461 122.976 120.500 0.025 0.000 2.752 267 R HA 0.644 4.997 4.340 0.020 0.000 0.271 267 R C -0.859 175.292 176.300 -0.249 0.000 1.026 267 R CA -0.872 55.151 56.100 -0.127 0.000 0.901 267 R CB 0.324 30.365 30.300 -0.432 0.000 1.243 267 R HN 0.399 nan 8.270 nan 0.000 0.463 268 Y N -2.029 118.364 120.300 0.155 0.000 4.155 268 Y HA -0.239 4.322 4.550 0.018 0.000 0.343 268 Y C 0.541 176.485 175.900 0.073 0.000 1.208 268 Y CA 1.154 59.309 58.100 0.092 0.000 1.650 268 Y CB -1.820 36.678 38.460 0.062 0.000 0.811 268 Y HN 0.787 nan 8.280 nan 0.000 0.393 269 D N -0.436 120.079 120.400 0.193 0.000 2.323 269 D HA 0.322 4.974 4.640 0.020 0.000 0.218 269 D C 2.206 178.534 176.300 0.047 0.000 0.973 269 D CA 1.802 55.854 54.000 0.086 0.000 0.890 269 D CB -0.026 40.782 40.800 0.013 0.000 1.011 269 D HN 0.540 nan 8.370 nan 0.000 0.499 270 G N 1.710 110.563 108.800 0.088 0.000 2.159 270 G HA2 -0.285 3.688 3.960 0.020 0.000 0.256 270 G HA3 -0.285 3.688 3.960 0.020 0.000 0.256 270 G C 0.304 175.125 174.900 -0.133 0.000 0.977 270 G CA 0.983 46.142 45.100 0.099 0.000 0.652 270 G HN 0.551 nan 8.290 nan 0.000 0.531 271 K N -2.645 117.473 120.400 -0.471 0.000 2.735 271 K HA 0.539 4.871 4.320 0.020 0.000 0.295 271 K C -0.116 176.002 176.600 -0.805 0.000 1.052 271 K CA -0.507 55.304 56.287 -0.793 0.000 0.853 271 K CB -0.023 32.273 32.500 -0.341 0.000 1.535 271 K HN 0.263 nan 8.250 nan 0.000 0.383 272 N N -0.025 118.285 118.700 -0.650 0.000 2.714 272 N HA -0.154 4.598 4.740 0.020 0.000 0.253 272 N C -1.271 174.066 175.510 -0.288 0.000 1.024 272 N CA 0.893 53.734 53.050 -0.348 0.000 0.726 272 N CB -1.473 36.901 38.487 -0.187 0.000 0.908 272 N HN 0.462 nan 8.380 nan 0.000 0.542 273 F N 0.386 120.318 119.950 -0.029 0.000 2.518 273 F HA 0.368 4.909 4.527 0.023 0.000 0.359 273 F C 1.975 177.741 175.800 -0.056 0.000 1.118 273 F CA 0.109 58.086 58.000 -0.038 0.000 1.287 273 F CB 0.289 39.237 39.000 -0.087 0.000 1.132 273 F HN 0.113 nan 8.300 nan 0.000 0.587 274 G N 0.447 109.353 108.800 0.177 0.000 2.547 274 G HA2 0.569 4.542 3.960 0.020 0.000 0.291 274 G HA3 0.569 4.542 3.960 0.020 0.000 0.291 274 G C -0.555 174.313 174.900 -0.054 0.000 1.211 274 G CA -0.438 44.721 45.100 0.098 0.000 0.950 274 G HN 0.767 nan 8.290 nan 0.000 0.504 275 T N -2.774 111.751 114.554 -0.049 0.000 2.926 275 T HA 0.740 5.103 4.350 0.020 0.000 0.289 275 T C -1.206 173.501 174.700 0.011 0.000 1.054 275 T CA -0.832 61.113 62.100 -0.260 0.000 1.015 275 T CB 1.865 70.626 68.868 -0.178 0.000 1.167 275 T HN 1.118 nan 8.240 nan 0.000 0.526 276 W N -0.787 120.510 121.300 -0.006 0.000 3.256 276 W HA 0.691 5.362 4.660 0.019 0.000 0.324 276 W C -2.342 174.132 176.519 -0.075 0.000 1.196 276 W CA -1.414 55.906 57.345 -0.041 0.000 1.206 276 W CB 0.678 30.075 29.460 -0.104 0.000 1.385 276 W HN 0.502 nan 8.180 nan 0.000 0.522 277 V N 4.020 124.042 119.914 0.181 0.000 2.357 277 V HA 0.435 4.567 4.120 0.020 0.000 0.284 277 V C -0.117 176.005 176.094 0.048 0.000 1.018 277 V CA -0.907 61.444 62.300 0.084 0.000 0.841 277 V CB 1.075 32.932 31.823 0.056 0.000 0.991 277 V HN 0.576 nan 8.190 nan 0.000 0.437 278 L N 6.757 127.981 121.223 0.002 0.000 2.272 278 L HA 0.675 5.028 4.340 0.020 0.000 0.289 278 L C -0.107 176.786 176.870 0.038 0.000 1.032 278 L CA -0.426 54.368 54.840 -0.076 0.000 0.810 278 L CB 1.144 42.954 42.059 -0.415 0.000 1.205 278 L HN 0.711 nan 8.230 nan 0.000 0.422 279 K N 1.570 122.038 120.400 0.114 0.000 2.565 279 K HA 0.590 4.923 4.320 0.020 0.000 0.251 279 K C 0.211 176.921 176.600 0.184 0.000 0.956 279 K CA -0.464 55.908 56.287 0.142 0.000 0.809 279 K CB 1.884 34.444 32.500 0.100 0.000 1.267 279 K HN 0.584 nan 8.250 nan 0.000 0.438 280 G N 2.210 111.123 108.800 0.188 0.000 2.160 280 G HA2 -0.256 3.716 3.960 0.020 0.000 0.251 280 G HA3 -0.256 3.716 3.960 0.020 0.000 0.251 280 G C -0.513 174.512 174.900 0.207 0.000 1.008 280 G CA 0.052 45.258 45.100 0.178 0.000 0.724 280 G HN 0.717 nan 8.290 nan 0.000 0.514 281 N N 0.412 119.280 118.700 0.279 0.000 2.408 281 N HA 0.160 4.912 4.740 0.020 0.000 0.260 281 N C 1.630 177.206 175.510 0.110 0.000 1.242 281 N CA 0.012 53.235 53.050 0.288 0.000 0.959 281 N CB 0.254 39.081 38.487 0.568 0.000 1.201 281 N HN 0.364 nan 8.380 nan 0.000 0.511 282 N N 0.514 119.146 118.700 -0.113 0.000 2.289 282 N HA -0.108 4.644 4.740 0.020 0.000 0.184 282 N C 0.369 175.669 175.510 -0.350 0.000 1.016 282 N CA 0.963 53.740 53.050 -0.454 0.000 0.872 282 N CB -0.031 37.549 38.487 -1.512 0.000 0.973 282 N HN 0.477 nan 8.380 nan 0.000 0.433 283 I N 1.436 121.815 120.570 -0.320 0.000 2.342 283 I HA 0.095 4.277 4.170 0.020 0.000 0.291 283 I C 0.733 176.698 176.117 -0.253 0.000 1.010 283 I CA -0.268 60.778 61.300 -0.424 0.000 1.308 283 I CB 1.619 39.017 38.000 -1.004 0.000 1.400 283 I HN 0.109 nan 8.210 nan 0.000 0.488 284 T N 1.615 116.086 114.554 -0.138 0.000 2.958 284 T HA 0.229 4.592 4.350 0.020 0.000 0.256 284 T C 0.221 175.002 174.700 0.136 0.000 0.983 284 T CA -0.260 61.910 62.100 0.116 0.000 0.924 284 T CB 0.277 69.200 68.868 0.092 0.000 1.136 284 T HN 0.669 nan 8.240 nan 0.000 0.506 285 K N 0.042 120.383 120.400 -0.098 0.000 2.607 285 K HA 0.453 4.785 4.320 0.020 0.000 0.287 285 K C -3.107 173.193 176.600 -0.500 0.000 0.996 285 K CA -1.870 54.339 56.287 -0.131 0.000 0.876 285 K CB 1.117 33.562 32.500 -0.091 0.000 1.496 285 K HN -0.395 nan 8.250 nan 0.000 0.415 286 P HA -0.202 nan 4.420 nan 0.000 0.220 286 P C 0.938 177.739 177.300 -0.831 0.000 1.144 286 P CA 1.854 64.209 63.100 -1.241 0.000 0.800 286 P CB 0.022 31.412 31.700 -0.517 0.000 0.772 287 A N -0.415 122.145 122.820 -0.433 0.000 2.121 287 A HA -0.162 4.170 4.320 0.020 0.000 0.218 287 A C 1.689 179.131 177.584 -0.237 0.000 1.154 287 A CA 1.525 53.411 52.037 -0.251 0.000 0.679 287 A CB -0.847 18.056 19.000 -0.161 0.000 0.795 287 A HN 0.118 nan 8.150 nan 0.000 0.458 288 D N -1.074 119.143 120.400 -0.304 0.000 2.348 288 D HA 0.027 4.679 4.640 0.020 0.000 0.211 288 D C 1.126 177.397 176.300 -0.048 0.000 0.998 288 D CA 0.165 54.048 54.000 -0.196 0.000 0.873 288 D CB -0.214 40.537 40.800 -0.081 0.000 0.925 288 D HN 0.357 nan 8.370 nan 0.000 0.524 289 F N 2.339 122.230 119.950 -0.098 0.000 2.069 289 F HA -0.200 4.337 4.527 0.017 0.000 0.298 289 F C 2.747 178.500 175.800 -0.077 0.000 1.113 289 F CA 0.945 58.908 58.000 -0.062 0.000 1.214 289 F CB -1.401 37.623 39.000 0.041 0.000 0.978 289 F HN -0.015 nan 8.300 nan 0.000 0.474 290 S N -1.247 114.517 115.700 0.108 0.000 2.402 290 S HA -0.158 4.324 4.470 0.020 0.000 0.229 290 S C 1.915 176.467 174.600 -0.081 0.000 1.021 290 S CA 1.568 59.778 58.200 0.016 0.000 0.974 290 S CB -1.209 61.992 63.200 0.002 0.000 0.800 290 S HN 0.366 nan 8.310 nan 0.000 0.484 291 T N 0.889 115.314 114.554 -0.214 0.000 2.788 291 T HA -0.034 4.329 4.350 0.020 0.000 0.268 291 T C 0.560 174.960 174.700 -0.500 0.000 1.044 291 T CA 1.363 63.195 62.100 -0.446 0.000 1.139 291 T CB -0.416 67.988 68.868 -0.773 0.000 0.867 291 T HN 0.631 nan 8.240 nan 0.000 0.454 292 Y N 0.885 121.165 120.300 -0.033 0.000 2.607 292 Y HA 0.431 4.993 4.550 0.019 0.000 0.266 292 Y C 0.954 176.836 175.900 -0.030 0.000 1.178 292 Y CA -1.219 56.856 58.100 -0.042 0.000 1.226 292 Y CB -0.522 37.846 38.460 -0.153 0.000 1.144 292 Y HN -0.021 nan 8.280 nan 0.000 0.528 293 S N 1.207 116.944 115.700 0.062 0.000 3.628 293 S HA -0.138 4.345 4.470 0.020 0.000 0.373 293 S C -0.293 174.278 174.600 -0.049 0.000 0.968 293 S CA 0.219 58.430 58.200 0.018 0.000 1.215 293 S CB -1.620 61.601 63.200 0.035 0.000 0.912 293 S HN 0.255 nan 8.310 nan 0.000 0.495 294 I N 2.594 123.109 120.570 -0.092 0.000 2.321 294 I HA 0.388 4.570 4.170 0.020 0.000 0.291 294 I C 1.028 176.892 176.117 -0.421 0.000 0.998 294 I CA -0.138 60.963 61.300 -0.333 0.000 1.227 294 I CB 0.732 38.466 38.000 -0.443 0.000 1.368 294 I HN 0.428 nan 8.210 nan 0.000 0.466 295 T N 1.848 116.085 114.554 -0.528 0.000 2.912 295 T HA 0.707 5.069 4.350 0.020 0.000 0.288 295 T C -1.056 173.243 174.700 -0.669 0.000 1.030 295 T CA -0.751 61.105 62.100 -0.406 0.000 1.020 295 T CB 1.763 70.518 68.868 -0.188 0.000 1.056 295 T HN 0.413 nan 8.240 nan 0.000 0.480 296 W N 0.812 122.018 121.300 -0.156 0.000 2.864 296 W HA 0.638 5.300 4.660 0.003 0.000 0.343 296 W C 0.094 176.550 176.519 -0.104 0.000 1.109 296 W CA -0.625 56.633 57.345 -0.145 0.000 1.192 296 W CB 2.260 31.639 29.460 -0.135 0.000 1.426 296 W HN 1.064 nan 8.180 nan 0.000 0.529 297 T N -1.146 113.479 114.554 0.118 0.000 2.901 297 T HA 0.886 5.249 4.350 0.020 0.000 0.293 297 T C -0.369 174.250 174.700 -0.135 0.000 1.084 297 T CA -0.881 61.217 62.100 -0.003 0.000 1.008 297 T CB 1.624 70.463 68.868 -0.048 0.000 1.170 297 T HN 0.634 nan 8.240 nan 0.000 0.509 298 A N 0.447 123.134 122.820 -0.222 0.000 2.239 298 A HA 0.808 5.140 4.320 0.020 0.000 0.303 298 A C -0.456 176.781 177.584 -0.579 0.000 1.114 298 A CA -0.469 51.218 52.037 -0.583 0.000 0.871 298 A CB 0.502 19.384 19.000 -0.197 0.000 1.201 298 A HN 0.997 nan 8.150 nan 0.000 0.506 299 D N -2.819 117.158 120.400 -0.705 0.000 2.645 299 D HA 0.434 5.086 4.640 0.020 0.000 0.228 299 D C 0.978 177.273 176.300 -0.008 0.000 1.148 299 D CA 0.342 54.196 54.000 -0.243 0.000 0.860 299 D CB 1.551 42.233 40.800 -0.197 0.000 1.548 299 D HN 0.427 nan 8.370 nan 0.000 0.460 300 T N -0.793 113.799 114.554 0.063 0.000 3.051 300 T HA 0.081 4.443 4.350 0.020 0.000 0.269 300 T C 0.780 175.560 174.700 0.133 0.000 1.127 300 T CA 0.734 62.888 62.100 0.090 0.000 1.107 300 T CB -0.047 68.862 68.868 0.069 0.000 0.898 300 T HN 0.153 nan 8.240 nan 0.000 0.517 301 K N 1.376 121.884 120.400 0.181 0.000 2.221 301 K HA 0.473 4.805 4.320 0.020 0.000 0.243 301 K C -2.997 173.785 176.600 0.302 0.000 0.968 301 K CA -2.756 53.653 56.287 0.202 0.000 0.846 301 K CB 1.391 34.008 32.500 0.195 0.000 1.141 301 K HN -0.100 nan 8.250 nan 0.000 0.434 302 P HA -0.080 nan 4.420 nan 0.000 0.264 302 P C -1.445 176.099 177.300 0.407 0.000 1.183 302 P CA 0.558 63.824 63.100 0.277 0.000 0.763 302 P CB 0.114 31.988 31.700 0.290 0.000 0.807 303 Y N 0.370 120.705 120.300 0.059 0.000 2.689 303 Y HA 0.790 5.353 4.550 0.021 0.000 0.333 303 Y C -1.654 174.011 175.900 -0.391 0.000 1.190 303 Y CA -1.558 56.510 58.100 -0.055 0.000 1.063 303 Y CB 0.748 39.195 38.460 -0.021 0.000 1.294 303 Y HN 0.049 nan 8.280 nan 0.000 0.466 304 V N 2.551 122.261 119.914 -0.341 0.000 2.577 304 V HA 0.444 4.576 4.120 0.020 0.000 0.303 304 V C -1.136 175.032 176.094 0.123 0.000 1.042 304 V CA -0.775 61.312 62.300 -0.355 0.000 0.872 304 V CB 1.589 33.101 31.823 -0.519 0.000 0.998 304 V HN 0.812 nan 8.190 nan 0.000 0.423 305 N N 2.212 120.954 118.700 0.070 0.000 2.384 305 N HA 0.642 5.394 4.740 0.020 0.000 0.301 305 N C 0.262 175.680 175.510 -0.153 0.000 1.133 305 N CA -0.417 52.629 53.050 -0.007 0.000 0.853 305 N CB 2.186 40.576 38.487 -0.162 0.000 1.241 305 N HN 0.780 nan 8.380 nan 0.000 0.502 306 A N 0.616 123.213 122.820 -0.371 0.000 2.929 306 A HA 0.058 4.391 4.320 0.020 0.000 0.279 306 A C 0.398 177.754 177.584 -0.379 0.000 1.418 306 A CA -0.303 51.625 52.037 -0.181 0.000 1.035 306 A CB -0.751 17.992 19.000 -0.429 0.000 1.047 306 A HN 0.631 nan 8.150 nan 0.000 0.609 307 D N -0.807 119.085 120.400 -0.847 0.000 2.378 307 D HA -0.076 4.576 4.640 0.020 0.000 0.222 307 D C 1.159 177.522 176.300 0.105 0.000 0.980 307 D CA 1.351 54.926 54.000 -0.709 0.000 0.907 307 D CB -0.256 39.957 40.800 -0.977 0.000 0.899 307 D HN 0.266 nan 8.370 nan 0.000 0.527 308 S N -1.187 114.564 115.700 0.087 0.000 2.503 308 S HA 0.004 4.487 4.470 0.020 0.000 0.215 308 S C 0.359 175.111 174.600 0.254 0.000 1.003 308 S CA -0.403 57.867 58.200 0.118 0.000 0.910 308 S CB -0.426 62.794 63.200 0.033 0.000 0.790 308 S HN 0.443 nan 8.310 nan 0.000 0.514 309 W N 3.689 125.063 121.300 0.124 0.000 6.111 309 W HA -0.267 4.405 4.660 0.019 0.000 0.409 309 W C -0.899 175.682 176.519 0.103 0.000 1.586 309 W CA 1.133 58.565 57.345 0.144 0.000 1.027 309 W CB -1.841 27.717 29.460 0.163 0.000 2.784 309 W HN 0.323 nan 8.180 nan 0.000 1.485 310 T N -1.087 113.477 114.554 0.017 0.000 2.906 310 T HA 0.579 4.941 4.350 0.020 0.000 0.295 310 T C 0.151 174.854 174.700 0.005 0.000 1.061 310 T CA -0.677 61.425 62.100 0.002 0.000 1.000 310 T CB 1.709 70.588 68.868 0.017 0.000 1.103 310 T HN 0.030 nan 8.240 nan 0.000 0.486 311 S N 1.603 117.295 115.700 -0.013 0.000 2.549 311 S HA 0.317 4.800 4.470 0.020 0.000 0.283 311 S C 1.444 175.962 174.600 -0.136 0.000 1.320 311 S CA -0.229 57.958 58.200 -0.021 0.000 1.058 311 S CB 0.629 63.824 63.200 -0.008 0.000 0.882 311 S HN 0.984 nan 8.310 nan 0.000 0.498 312 T N -0.635 113.725 114.554 -0.324 0.000 3.092 312 T HA 0.527 4.889 4.350 0.020 0.000 0.258 312 T C 0.707 175.242 174.700 -0.276 0.000 1.031 312 T CA 0.112 61.977 62.100 -0.391 0.000 0.925 312 T CB 0.169 68.598 68.868 -0.731 0.000 1.036 312 T HN 0.741 nan 8.240 nan 0.000 0.544 313 G N 0.972 109.667 108.800 -0.174 0.000 2.604 313 G HA2 0.554 4.526 3.960 0.020 0.000 0.242 313 G HA3 0.554 4.526 3.960 0.020 0.000 0.242 313 G C -0.925 173.966 174.900 -0.015 0.000 1.208 313 G CA -0.033 45.013 45.100 -0.091 0.000 0.912 313 G HN 0.605 nan 8.290 nan 0.000 0.502 314 T N -2.728 111.845 114.554 0.031 0.000 2.858 314 T HA 0.805 5.167 4.350 0.020 0.000 0.285 314 T C -1.569 173.249 174.700 0.197 0.000 1.052 314 T CA -0.778 61.371 62.100 0.082 0.000 1.009 314 T CB 2.485 71.374 68.868 0.036 0.000 1.241 314 T HN 1.065 nan 8.240 nan 0.000 0.542 315 F N 0.961 120.912 119.950 0.000 0.000 2.615 315 F HA 0.608 5.147 4.527 0.021 0.000 0.312 315 F C -2.607 173.191 175.800 -0.003 0.000 1.119 315 F CA -1.715 56.290 58.000 0.009 0.000 0.979 315 F CB 1.318 40.325 39.000 0.011 0.000 1.266 315 F HN 0.558 nan 8.300 nan 0.000 0.444 316 P HA 0.206 nan 4.420 nan 0.000 0.271 316 P C -0.852 176.393 177.300 -0.091 0.000 1.244 316 P CA -0.263 62.694 63.100 -0.239 0.000 0.793 316 P CB 0.358 31.859 31.700 -0.333 0.000 0.984 317 T N 0.586 115.113 114.554 -0.045 0.000 2.853 317 T HA 0.109 4.471 4.350 0.020 0.000 0.298 317 T C 0.171 174.859 174.700 -0.020 0.000 0.978 317 T CA -0.328 61.767 62.100 -0.009 0.000 1.152 317 T CB -0.082 68.778 68.868 -0.013 0.000 0.914 317 T HN 0.071 nan 8.240 nan 0.000 0.539 318 V N 4.442 124.332 119.914 -0.040 0.000 2.425 318 V HA 0.091 4.223 4.120 0.020 0.000 0.276 318 V C 1.583 177.539 176.094 -0.229 0.000 1.017 318 V CA 0.156 62.327 62.300 -0.214 0.000 1.062 318 V CB -0.465 31.118 31.823 -0.399 0.000 0.997 318 V HN 1.145 nan 8.190 nan 0.000 0.476 319 A N 5.930 128.673 122.820 -0.130 0.000 1.851 319 A HA -0.110 4.222 4.320 0.020 0.000 0.216 319 A C 0.987 178.582 177.584 0.019 0.000 1.195 319 A CA 1.550 53.596 52.037 0.015 0.000 0.622 319 A CB -0.618 18.501 19.000 0.198 0.000 0.831 319 A HN 0.915 nan 8.150 nan 0.000 0.444 320 Y N -0.789 119.537 120.300 0.044 0.000 2.385 320 Y HA 0.430 4.992 4.550 0.020 0.000 0.346 320 Y C 0.348 176.319 175.900 0.119 0.000 1.270 320 Y CA -1.248 56.879 58.100 0.046 0.000 1.472 320 Y CB 0.152 38.601 38.460 -0.017 0.000 1.354 320 Y HN 0.222 nan 8.280 nan 0.000 0.611 321 N N 1.420 120.303 118.700 0.304 0.000 2.426 321 N HA 0.264 5.017 4.740 0.020 0.000 0.275 321 N C -1.690 174.016 175.510 0.326 0.000 1.019 321 N CA -0.309 52.863 53.050 0.203 0.000 0.941 321 N CB 0.922 39.467 38.487 0.097 0.000 1.123 321 N HN 0.775 nan 8.380 nan 0.000 0.486 322 Y N -0.431 119.892 120.300 0.038 0.000 2.638 322 Y HA 0.524 5.086 4.550 0.020 0.000 0.335 322 Y C -1.317 174.546 175.900 -0.063 0.000 1.155 322 Y CA -1.137 56.970 58.100 0.012 0.000 1.046 322 Y CB 1.028 39.472 38.460 -0.027 0.000 1.303 322 Y HN 0.213 nan 8.280 nan 0.000 0.460 323 S N 3.767 119.390 115.700 -0.128 0.000 2.721 323 S HA 0.509 4.991 4.470 0.020 0.000 0.264 323 S C -3.001 171.606 174.600 0.012 0.000 1.161 323 S CA -1.198 56.885 58.200 -0.195 0.000 1.113 323 S CB 0.535 63.685 63.200 -0.083 0.000 1.079 323 S HN 0.603 nan 8.310 nan 0.000 0.479 324 P HA 0.220 nan 4.420 nan 0.000 0.276 324 P C 0.015 177.387 177.300 0.120 0.000 1.230 324 P CA -0.299 62.897 63.100 0.158 0.000 0.776 324 P CB 1.112 32.903 31.700 0.152 0.000 0.888 325 V N 2.828 122.837 119.914 0.158 0.000 3.295 325 V HA 0.226 4.358 4.120 0.020 0.000 0.308 325 V C 0.847 176.997 176.094 0.093 0.000 1.068 325 V CA -0.195 62.169 62.300 0.106 0.000 1.062 325 V CB 1.528 33.416 31.823 0.108 0.000 1.162 325 V HN 0.894 nan 8.190 nan 0.000 0.456 326 S N 3.004 118.751 115.700 0.078 0.000 2.593 326 S HA 0.370 4.853 4.470 0.020 0.000 0.269 326 S C 1.182 175.851 174.600 0.114 0.000 1.334 326 S CA 0.093 58.351 58.200 0.095 0.000 1.015 326 S CB 1.222 64.475 63.200 0.088 0.000 0.912 326 S HN 1.346 nan 8.310 nan 0.000 0.541 327 A N 1.288 124.209 122.820 0.169 0.000 1.940 327 A HA -0.128 4.204 4.320 0.020 0.000 0.219 327 A C 2.308 180.077 177.584 0.308 0.000 1.176 327 A CA 1.412 53.606 52.037 0.262 0.000 0.631 327 A CB -0.928 18.252 19.000 0.300 0.000 0.814 327 A HN 0.811 nan 8.150 nan 0.000 0.446 328 Q N -0.927 119.023 119.800 0.249 0.000 2.124 328 Q HA -0.170 4.183 4.340 0.020 0.000 0.202 328 Q C 2.308 178.256 176.000 -0.088 0.000 0.977 328 Q CA 1.480 57.331 55.803 0.080 0.000 0.850 328 Q CB -0.897 27.915 28.738 0.124 0.000 0.901 328 Q HN 0.741 nan 8.270 nan 0.000 0.429 329 c N 0.029 118.617 118.600 -0.020 0.000 2.435 329 c HA -0.064 4.518 4.570 0.020 0.000 0.279 329 c C 2.787 176.823 174.090 -0.090 0.000 1.321 329 c CA 0.994 57.296 56.329 -0.046 0.000 1.752 329 c CB -1.020 41.488 42.510 -0.003 0.000 1.959 329 c HN 0.478 nan 8.230 nan 0.000 0.500 330 V N 0.661 120.523 119.914 -0.087 0.000 2.358 330 V HA -0.081 4.052 4.120 0.020 0.000 0.246 330 V C 2.509 178.437 176.094 -0.277 0.000 1.047 330 V CA 2.617 64.838 62.300 -0.132 0.000 1.035 330 V CB -1.033 30.731 31.823 -0.099 0.000 0.658 330 V HN 0.486 nan 8.190 nan 0.000 0.452 331 K N 1.093 121.230 120.400 -0.438 0.000 2.057 331 K HA -0.178 4.155 4.320 0.020 0.000 0.207 331 K C 1.744 178.017 176.600 -0.545 0.000 1.049 331 K CA 2.374 58.184 56.287 -0.796 0.000 0.931 331 K CB -0.704 30.749 32.500 -1.745 0.000 0.714 331 K HN 0.627 nan 8.250 nan 0.000 0.440 332 D N -0.358 119.813 120.400 -0.382 0.000 2.183 332 D HA -0.036 4.617 4.640 0.020 0.000 0.205 332 D C 1.426 177.629 176.300 -0.163 0.000 0.962 332 D CA 0.840 54.692 54.000 -0.246 0.000 0.849 332 D CB 0.239 40.938 40.800 -0.168 0.000 0.978 332 D HN 0.139 nan 8.370 nan 0.000 0.488 333 K N 0.092 120.422 120.400 -0.117 0.000 2.399 333 K HA 0.110 4.443 4.320 0.020 0.000 0.196 333 K C 1.931 178.573 176.600 0.071 0.000 1.117 333 K CA -0.230 56.061 56.287 0.007 0.000 0.965 333 K CB -0.120 32.429 32.500 0.082 0.000 0.983 333 K HN 0.012 nan 8.250 nan 0.000 0.531 334 L N 2.952 124.148 121.223 -0.045 0.000 2.051 334 L HA -0.142 4.210 4.340 0.020 0.000 0.214 334 L C -1.197 175.637 176.870 -0.059 0.000 1.076 334 L CA 2.087 56.915 54.840 -0.020 0.000 0.758 334 L CB -1.338 40.627 42.059 -0.157 0.000 0.890 334 L HN 0.029 nan 8.230 nan 0.000 0.433 335 P HA -0.098 nan 4.420 nan 0.000 0.222 335 P C 1.150 178.365 177.300 -0.142 0.000 1.142 335 P CA 1.643 64.541 63.100 -0.337 0.000 0.788 335 P CB -0.301 31.130 31.700 -0.449 0.000 0.767 336 G N -3.539 105.226 108.800 -0.058 0.000 3.088 336 G HA2 -0.053 3.919 3.960 0.020 0.000 0.217 336 G HA3 -0.053 3.919 3.960 0.020 0.000 0.217 336 G C 0.538 175.292 174.900 -0.245 0.000 1.159 336 G CA 0.152 45.165 45.100 -0.146 0.000 0.760 336 G HN 0.242 nan 8.290 nan 0.000 0.550 337 Y N -0.025 120.304 120.300 0.047 0.000 2.512 337 Y HA 0.502 5.064 4.550 0.020 0.000 0.268 337 Y C 1.643 177.722 175.900 0.298 0.000 1.102 337 Y CA -0.460 57.736 58.100 0.160 0.000 1.261 337 Y CB 0.547 39.150 38.460 0.238 0.000 1.250 337 Y HN 0.171 nan 8.280 nan 0.000 0.506 338 A N 0.846 123.876 122.820 0.349 0.000 2.354 338 A HA 0.625 4.958 4.320 0.020 0.000 0.269 338 A C 0.831 178.534 177.584 0.198 0.000 1.109 338 A CA 0.613 52.802 52.037 0.253 0.000 0.800 338 A CB -0.422 18.666 19.000 0.146 0.000 1.045 338 A HN 0.620 nan 8.150 nan 0.000 0.489 339 G N -0.592 108.348 108.800 0.233 0.000 2.483 339 G HA2 0.346 4.319 3.960 0.020 0.000 0.521 339 G HA3 0.346 4.319 3.960 0.020 0.000 0.521 339 G C -0.166 174.862 174.900 0.213 0.000 1.278 339 G CA -0.079 45.158 45.100 0.228 0.000 0.965 339 G HN 2.262 nan 8.290 nan 0.000 0.504 340 V N -1.653 118.344 119.914 0.139 0.000 2.904 340 V HA 0.824 4.956 4.120 0.020 0.000 0.305 340 V C 1.702 177.808 176.094 0.020 0.000 1.067 340 V CA 0.892 63.235 62.300 0.072 0.000 1.044 340 V CB 0.872 32.734 31.823 0.065 0.000 1.050 340 V HN 3.074 nan 8.190 nan 0.000 0.475 341 G N 2.385 111.168 108.800 -0.028 0.000 2.162 341 G HA2 -0.226 3.746 3.960 0.020 0.000 0.260 341 G HA3 -0.226 3.746 3.960 0.020 0.000 0.260 341 G C 0.487 175.331 174.900 -0.092 0.000 0.976 341 G CA 0.419 45.486 45.100 -0.055 0.000 0.655 341 G HN 0.800 nan 8.290 nan 0.000 0.533 342 K N 0.626 120.953 120.400 -0.121 0.000 2.410 342 K HA 0.158 4.491 4.320 0.020 0.000 0.200 342 K C 1.145 177.598 176.600 -0.245 0.000 1.023 342 K CA -0.079 56.104 56.287 -0.173 0.000 1.149 342 K CB -0.125 32.302 32.500 -0.121 0.000 0.859 342 K HN 0.411 nan 8.250 nan 0.000 0.514 343 N N 1.185 119.748 118.700 -0.229 0.000 2.721 343 N HA -0.203 4.549 4.740 0.020 0.000 0.249 343 N C -0.285 175.027 175.510 -0.331 0.000 1.072 343 N CA 0.882 53.799 53.050 -0.222 0.000 0.710 343 N CB -1.686 36.710 38.487 -0.152 0.000 0.993 343 N HN 0.392 nan 8.380 nan 0.000 0.547 344 L N -3.986 116.867 121.223 -0.616 0.000 3.717 344 L HA -0.285 4.067 4.340 0.020 0.000 0.414 344 L C 0.744 177.209 176.870 -0.675 0.000 1.228 344 L CA 0.843 55.069 54.840 -1.023 0.000 0.918 344 L CB -2.393 39.391 42.059 -0.458 0.000 1.865 344 L HN 0.433 nan 8.230 nan 0.000 0.922 345 A N 0.255 122.789 122.820 -0.478 0.000 2.386 345 A HA 0.627 4.959 4.320 0.020 0.000 0.248 345 A C 0.869 178.439 177.584 -0.023 0.000 1.082 345 A CA 0.730 52.710 52.037 -0.095 0.000 0.789 345 A CB 0.393 19.388 19.000 -0.008 0.000 1.025 345 A HN 0.438 nan 8.150 nan 0.000 0.490 346 T N -0.236 114.317 114.554 -0.001 0.000 2.863 346 T HA 0.519 4.881 4.350 0.020 0.000 0.285 346 T C -0.570 173.962 174.700 -0.280 0.000 1.009 346 T CA -0.692 61.264 62.100 -0.241 0.000 0.989 346 T CB 1.154 69.936 68.868 -0.145 0.000 1.004 346 T HN 0.737 nan 8.240 nan 0.000 0.455 347 L N 3.974 124.949 121.223 -0.413 0.000 2.315 347 L HA 0.538 4.891 4.340 0.020 0.000 0.283 347 L C 0.328 177.072 176.870 -0.210 0.000 1.089 347 L CA 0.382 54.816 54.840 -0.677 0.000 0.833 347 L CB 0.092 41.860 42.059 -0.485 0.000 1.170 347 L HN 1.073 nan 8.230 nan 0.000 0.442 348 T N 0.420 114.874 114.554 -0.168 0.000 2.942 348 T HA 0.386 4.749 4.350 0.020 0.000 0.289 348 T C 1.103 175.796 174.700 -0.013 0.000 1.044 348 T CA -0.241 61.840 62.100 -0.031 0.000 1.023 348 T CB 1.308 70.172 68.868 -0.007 0.000 1.123 348 T HN 0.464 nan 8.240 nan 0.000 0.512 349 S N 0.876 116.586 115.700 0.017 0.000 2.419 349 S HA -0.143 4.339 4.470 0.020 0.000 0.235 349 S C 2.286 176.895 174.600 0.015 0.000 1.019 349 S CA 1.692 59.903 58.200 0.019 0.000 0.982 349 S CB -0.920 62.293 63.200 0.022 0.000 0.789 349 S HN 1.008 nan 8.310 nan 0.000 0.490 350 T N 0.041 114.604 114.554 0.015 0.000 3.007 350 T HA 0.142 4.504 4.350 0.020 0.000 0.270 350 T C 1.382 176.098 174.700 0.026 0.000 1.107 350 T CA 0.901 63.013 62.100 0.020 0.000 1.118 350 T CB -0.269 68.612 68.868 0.022 0.000 0.889 350 T HN 0.365 nan 8.240 nan 0.000 0.506 351 A N -0.677 122.158 122.820 0.025 0.000 2.423 351 A HA 0.499 4.831 4.320 0.020 0.000 0.246 351 A C 1.949 179.554 177.584 0.035 0.000 1.278 351 A CA -0.214 51.852 52.037 0.048 0.000 0.903 351 A CB -0.718 18.334 19.000 0.086 0.000 0.997 351 A HN 0.651 nan 8.150 nan 0.000 0.510 352 c N -1.034 117.577 118.600 0.019 0.000 2.406 352 c HA 0.668 5.250 4.570 0.020 0.000 0.343 352 c C 1.184 175.283 174.090 0.014 0.000 1.397 352 c CA 1.018 57.355 56.329 0.013 0.000 2.069 352 c CB 0.044 42.562 42.510 0.012 0.000 2.374 352 c HN 0.791 nan 8.230 nan 0.000 0.545 353 K N 0.000 120.410 120.400 0.016 0.000 2.780 353 K HA 0.000 4.332 4.320 0.020 0.000 0.191 353 K CA 0.000 nan 56.287 nan 0.000 0.838 353 K CB 0.000 nan 32.500 nan 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543