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 1vrg_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLRDKIEELK KIEKEIEQGG GPEKVEKQHR AGKLTAWERL ELLLDPGTFV DATA SEQUENCE EIDKFVEHRN TYFGLDKVKL PRDGVITGVG EINGRKVAVF SQDFTVXGGS DATA SEQUENCE LGEXHAKKIV KLLDLALKXG IPVIGINDSG GARIQEGVDA LAGYGEIFLR DATA SEQUENCE NTLASGVVPQ ITVIAGPCAG GAVYSPALTD FIVXVDQTAR XFITGPNVIK DATA SEQUENCE AVTGEEISQE DLGGAXVHNQ KSGNAHFLAD NDEKAXSLVR TLLSYLPSNN DATA SEQUENCE AEEPPVEDPD TSLETPEDIL DILPDNPNKG YDVRDVIKRV VDHGEFFEVQ DATA SEQUENCE PYFAKNIVIG FARIQGKTVG IVANQPSVLA GVLDIDSSDK AARFIRFLDA DATA SEQUENCE FNIPILTFVD TPGYLPGVAQ EHGGIIRHGA KLLYAYSEAT VPKITVILRK DATA SEQUENCE AYGGAYIAXG SKHLGADXVL AWPSAEIAVX GPEGAANIIF KREIEASSNP DATA SEQUENCE EETRRKLIEE YKQQFANPYI AASRGYVDXV IDPRETRKYI XRALEVCETK DATA SEQUENCE VEYRPKKKHG NIPL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.593 174.600 -0.012 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 3 L N 1.531 122.746 121.223 -0.013 0.000 2.046 3 L HA 0.240 4.580 4.340 0.000 0.000 0.208 3 L C 2.637 179.500 176.870 -0.012 0.000 1.077 3 L CA 1.836 56.667 54.840 -0.014 0.000 0.747 3 L CB -0.997 41.054 42.059 -0.014 0.000 0.896 3 L HN 0.786 nan 8.230 nan 0.000 0.432 4 R N -0.624 119.870 120.500 -0.009 0.000 2.115 4 R HA -0.107 4.233 4.340 0.000 0.000 0.226 4 R C 1.861 178.158 176.300 -0.006 0.000 1.100 4 R CA 1.188 57.284 56.100 -0.007 0.000 0.980 4 R CB -0.394 29.903 30.300 -0.005 0.000 0.875 4 R HN 0.410 nan 8.270 nan 0.000 0.445 5 D N 0.879 121.275 120.400 -0.007 0.000 2.117 5 D HA -0.145 4.496 4.640 0.000 0.000 0.197 5 D C 1.589 177.884 176.300 -0.008 0.000 0.987 5 D CA 1.347 55.343 54.000 -0.007 0.000 0.829 5 D CB -0.022 40.773 40.800 -0.007 0.000 0.961 5 D HN 0.165 nan 8.370 nan 0.000 0.460 6 K N 0.090 120.483 120.400 -0.012 0.000 2.209 6 K HA -0.021 4.299 4.320 0.000 0.000 0.204 6 K C 2.221 178.812 176.600 -0.015 0.000 1.048 6 K CA 0.461 56.738 56.287 -0.017 0.000 0.940 6 K CB 0.054 32.540 32.500 -0.024 0.000 0.729 6 K HN 0.179 nan 8.250 nan 0.000 0.451 7 I N 1.038 121.602 120.570 -0.011 0.000 2.252 7 I HA -0.220 3.950 4.170 0.000 0.000 0.245 7 I C 2.200 178.319 176.117 0.003 0.000 1.102 7 I CA 0.991 62.288 61.300 -0.005 0.000 1.385 7 I CB -0.098 37.900 38.000 -0.004 0.000 1.064 7 I HN 0.109 nan 8.210 nan 0.000 0.414 8 E N 0.678 120.879 120.200 0.002 0.000 2.077 8 E HA -0.274 4.076 4.350 0.000 0.000 0.193 8 E C 1.956 178.560 176.600 0.008 0.000 0.989 8 E CA 1.159 57.561 56.400 0.004 0.000 0.800 8 E CB -0.298 29.403 29.700 0.002 0.000 0.746 8 E HN 0.533 nan 8.360 nan 0.000 0.452 9 E N 0.591 120.793 120.200 0.005 0.000 2.085 9 E HA -0.203 4.147 4.350 0.000 0.000 0.194 9 E C 2.224 178.837 176.600 0.021 0.000 0.994 9 E CA 0.854 57.259 56.400 0.008 0.000 0.801 9 E CB -0.096 29.604 29.700 -0.000 0.000 0.743 9 E HN 0.097 nan 8.360 nan 0.000 0.453 10 L N 1.505 122.739 121.223 0.019 0.000 2.012 10 L HA -0.205 4.135 4.340 0.000 0.000 0.210 10 L C 2.387 179.302 176.870 0.076 0.000 1.073 10 L CA 2.086 56.953 54.840 0.046 0.000 0.748 10 L CB -0.596 41.474 42.059 0.019 0.000 0.891 10 L HN -0.127 nan 8.230 nan 0.000 0.431 11 K N -0.649 119.778 120.400 0.045 0.000 2.097 11 K HA -0.139 4.181 4.320 0.000 0.000 0.206 11 K C 2.377 178.992 176.600 0.025 0.000 1.049 11 K CA 1.401 57.709 56.287 0.035 0.000 0.933 11 K CB -0.711 31.800 32.500 0.019 0.000 0.717 11 K HN 0.526 nan 8.250 nan 0.000 0.442 12 K N 0.316 120.730 120.400 0.023 0.000 2.026 12 K HA 0.040 4.360 4.320 0.000 0.000 0.208 12 K C 2.220 178.832 176.600 0.020 0.000 1.048 12 K CA 1.646 57.942 56.287 0.015 0.000 0.929 12 K CB -0.668 31.840 32.500 0.013 0.000 0.713 12 K HN 0.448 nan 8.250 nan 0.000 0.439 13 I N 0.873 121.474 120.570 0.051 0.000 2.226 13 I HA -0.230 3.940 4.170 0.000 0.000 0.245 13 I C 2.687 178.829 176.117 0.042 0.000 1.100 13 I CA 1.510 62.856 61.300 0.077 0.000 1.374 13 I CB -0.346 37.749 38.000 0.157 0.000 1.057 13 I HN 0.373 nan 8.210 nan 0.000 0.413 14 E N 0.465 120.695 120.200 0.050 0.000 2.072 14 E HA -0.192 4.158 4.350 0.000 0.000 0.191 14 E C 2.419 178.958 176.600 -0.101 0.000 0.985 14 E CA 1.111 57.477 56.400 -0.057 0.000 0.801 14 E CB 0.008 29.707 29.700 -0.001 0.000 0.750 14 E HN 0.249 nan 8.360 nan 0.000 0.452 15 K N 0.665 121.026 120.400 -0.064 0.000 2.057 15 K HA -0.169 4.151 4.320 0.000 0.000 0.207 15 K C 2.018 178.557 176.600 -0.100 0.000 1.049 15 K CA 1.307 57.544 56.287 -0.083 0.000 0.931 15 K CB -0.325 32.146 32.500 -0.049 0.000 0.714 15 K HN 0.303 nan 8.250 nan 0.000 0.440 16 E N -0.113 120.044 120.200 -0.071 0.000 2.031 16 E HA -0.147 4.203 4.350 0.000 0.000 0.193 16 E C 2.058 178.598 176.600 -0.100 0.000 0.994 16 E CA 1.674 58.034 56.400 -0.066 0.000 0.800 16 E CB -0.202 29.479 29.700 -0.032 0.000 0.752 16 E HN 0.386 nan 8.360 nan 0.000 0.447 17 I N 1.076 121.571 120.570 -0.124 0.000 2.194 17 I HA -0.286 3.884 4.170 0.000 0.000 0.246 17 I C 2.064 178.040 176.117 -0.235 0.000 1.093 17 I CA 1.391 62.590 61.300 -0.170 0.000 1.355 17 I CB -0.236 37.617 38.000 -0.245 0.000 1.046 17 I HN 0.134 nan 8.210 nan 0.000 0.413 18 E N 0.212 120.242 120.200 -0.284 0.000 2.409 18 E HA -0.187 4.163 4.350 0.000 0.000 0.198 18 E C 1.992 178.267 176.600 -0.542 0.000 1.024 18 E CA 0.320 56.448 56.400 -0.454 0.000 0.861 18 E CB 0.037 29.504 29.700 -0.388 0.000 0.788 18 E HN 0.445 nan 8.360 nan 0.000 0.521 19 Q N -0.207 119.416 119.800 -0.296 0.000 2.226 19 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 19 Q C 1.460 177.389 176.000 -0.119 0.000 0.975 19 Q CA 1.127 56.823 55.803 -0.179 0.000 0.866 19 Q CB -0.354 28.339 28.738 -0.075 0.000 0.915 19 Q HN 0.355 nan 8.270 nan 0.000 0.440 20 G N -0.032 108.676 108.800 -0.154 0.000 2.561 20 G HA2 -0.346 3.614 3.960 0.000 0.000 0.289 20 G HA3 -0.346 3.614 3.960 0.000 0.000 0.289 20 G C 0.785 175.727 174.900 0.071 0.000 1.169 20 G CA 0.306 45.441 45.100 0.059 0.000 0.980 20 G HN 0.512 nan 8.290 nan 0.000 0.550 21 G N 0.470 109.341 108.800 0.118 0.000 3.042 21 G HA2 0.610 4.570 3.960 0.000 0.000 0.212 21 G HA3 0.610 4.570 3.960 0.000 0.000 0.212 21 G C 1.206 176.137 174.900 0.052 0.000 1.166 21 G CA 1.555 46.691 45.100 0.060 0.000 0.767 21 G HN 2.529 nan 8.290 nan 0.000 0.546 22 G N -0.404 108.439 108.800 0.071 0.000 2.497 22 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 22 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 22 G C -1.738 173.205 174.900 0.071 0.000 1.288 22 G CA -0.207 44.925 45.100 0.054 0.000 0.899 22 G HN -0.055 nan 8.290 nan 0.000 0.608 23 P HA -0.036 nan 4.420 nan 0.000 0.218 23 P C 1.263 178.597 177.300 0.057 0.000 1.149 23 P CA 1.784 64.925 63.100 0.067 0.000 0.817 23 P CB 0.118 31.851 31.700 0.055 0.000 0.785 24 E N -0.064 120.163 120.200 0.045 0.000 2.076 24 E HA -0.092 4.258 4.350 0.000 0.000 0.190 24 E C 2.079 178.700 176.600 0.036 0.000 0.979 24 E CA 0.781 57.204 56.400 0.039 0.000 0.807 24 E CB -0.229 29.490 29.700 0.032 0.000 0.761 24 E HN 0.164 nan 8.360 nan 0.000 0.454 25 K N 0.607 121.030 120.400 0.038 0.000 2.097 25 K HA -0.051 4.269 4.320 0.000 0.000 0.205 25 K C 2.201 178.815 176.600 0.022 0.000 1.050 25 K CA 0.639 56.950 56.287 0.040 0.000 0.938 25 K CB -0.284 32.240 32.500 0.040 0.000 0.718 25 K HN 0.061 nan 8.250 nan 0.000 0.442 26 V N 2.031 121.955 119.914 0.015 0.000 2.358 26 V HA -0.241 3.879 4.120 0.000 0.000 0.246 26 V C 2.879 178.867 176.094 -0.177 0.000 1.047 26 V CA 2.518 64.767 62.300 -0.085 0.000 1.035 26 V CB -0.711 31.132 31.823 0.033 0.000 0.658 26 V HN 0.511 nan 8.190 nan 0.000 0.452 27 E N 0.256 120.441 120.200 -0.025 0.000 2.110 27 E HA -0.292 4.058 4.350 0.000 0.000 0.193 27 E C 2.242 178.861 176.600 0.031 0.000 0.988 27 E CA 1.687 58.110 56.400 0.039 0.000 0.804 27 E CB -0.498 29.241 29.700 0.065 0.000 0.745 27 E HN 0.672 nan 8.360 nan 0.000 0.458 28 K N -0.452 119.958 120.400 0.017 0.000 2.097 28 K HA -0.244 4.077 4.320 0.000 0.000 0.205 28 K C 2.549 179.157 176.600 0.015 0.000 1.050 28 K CA 1.679 57.985 56.287 0.032 0.000 0.938 28 K CB -0.049 32.484 32.500 0.054 0.000 0.718 28 K HN 0.333 nan 8.250 nan 0.000 0.442 29 Q N 0.508 120.287 119.800 -0.035 0.000 2.030 29 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 29 Q C 1.655 177.622 176.000 -0.055 0.000 0.986 29 Q CA 2.197 57.949 55.803 -0.087 0.000 0.843 29 Q CB -0.293 28.331 28.738 -0.190 0.000 0.904 29 Q HN 0.593 nan 8.270 nan 0.000 0.420 30 H N -1.072 117.977 119.070 -0.034 0.000 2.387 30 H HA -0.014 4.542 4.556 0.000 0.000 0.299 30 H C 2.148 177.458 175.328 -0.030 0.000 1.090 30 H CA 1.044 57.068 56.048 -0.040 0.000 1.332 30 H CB 0.134 29.880 29.762 -0.026 0.000 1.386 30 H HN 0.175 nan 8.280 nan 0.000 0.516 31 R N 0.403 120.966 120.500 0.105 0.000 2.120 31 R HA -0.048 4.292 4.340 0.000 0.000 0.234 31 R C 2.238 178.551 176.300 0.021 0.000 1.123 31 R CA 0.822 56.953 56.100 0.051 0.000 0.975 31 R CB -0.026 30.299 30.300 0.042 0.000 0.866 31 R HN 0.237 nan 8.270 nan 0.000 0.446 32 A N 0.033 122.857 122.820 0.007 0.000 2.239 32 A HA 0.146 4.466 4.320 0.000 0.000 0.209 32 A C 1.309 178.873 177.584 -0.033 0.000 1.171 32 A CA 0.843 52.865 52.037 -0.025 0.000 0.768 32 A CB -0.281 18.683 19.000 -0.060 0.000 0.790 32 A HN 0.470 nan 8.150 nan 0.000 0.478 33 G N -0.913 107.881 108.800 -0.011 0.000 2.136 33 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 33 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 33 G C 0.000 174.884 174.900 -0.027 0.000 0.989 33 G CA 0.535 45.624 45.100 -0.018 0.000 0.682 33 G HN 0.594 nan 8.290 nan 0.000 0.522 34 K N -0.195 120.194 120.400 -0.019 0.000 2.270 34 K HA 0.683 5.003 4.320 0.000 0.000 0.255 34 K C 0.564 177.167 176.600 0.004 0.000 0.936 34 K CA -0.879 55.378 56.287 -0.050 0.000 0.809 34 K CB 1.853 34.281 32.500 -0.120 0.000 1.131 34 K HN 0.144 nan 8.250 nan 0.000 0.427 35 L N 1.819 123.019 121.223 -0.039 0.000 2.453 35 L HA 0.218 4.558 4.340 0.000 0.000 0.261 35 L C 1.057 177.798 176.870 -0.215 0.000 1.179 35 L CA -0.440 54.368 54.840 -0.054 0.000 0.813 35 L CB 0.745 42.749 42.059 -0.092 0.000 1.110 35 L HN 0.771 nan 8.230 nan 0.000 0.466 36 T N -1.415 112.897 114.554 -0.403 0.000 2.813 36 T HA 0.248 4.598 4.350 0.000 0.000 0.297 36 T C 1.189 175.488 174.700 -0.669 0.000 1.036 36 T CA -0.175 61.444 62.100 -0.802 0.000 1.044 36 T CB 1.263 69.095 68.868 -1.726 0.000 0.993 36 T HN 0.660 nan 8.240 nan 0.000 0.535 37 A N 0.787 123.265 122.820 -0.569 0.000 1.948 37 A HA -0.070 4.250 4.320 0.000 0.000 0.220 37 A C 1.967 179.498 177.584 -0.088 0.000 1.177 37 A CA 1.870 53.798 52.037 -0.181 0.000 0.636 37 A CB -1.297 17.735 19.000 0.052 0.000 0.815 37 A HN 1.101 nan 8.150 nan 0.000 0.449 38 W N -0.768 120.509 121.300 -0.038 0.000 2.523 38 W HA 0.241 4.901 4.660 0.000 0.000 0.278 38 W C 1.436 177.914 176.519 -0.068 0.000 1.236 38 W CA 0.675 57.978 57.345 -0.069 0.000 1.306 38 W CB -0.337 29.101 29.460 -0.037 0.000 1.101 38 W HN 0.284 nan 8.180 nan 0.000 0.577 39 E N 1.033 121.080 120.200 -0.256 0.000 2.150 39 E HA -0.141 4.209 4.350 0.000 0.000 0.193 39 E C 2.188 178.723 176.600 -0.109 0.000 0.985 39 E CA 1.406 57.730 56.400 -0.127 0.000 0.814 39 E CB -0.166 29.434 29.700 -0.167 0.000 0.752 39 E HN 0.305 nan 8.360 nan 0.000 0.466 40 R N 0.371 120.782 120.500 -0.148 0.000 2.073 40 R HA -0.091 4.249 4.340 0.000 0.000 0.234 40 R C 2.435 178.659 176.300 -0.126 0.000 1.134 40 R CA 1.047 57.072 56.100 -0.125 0.000 0.952 40 R CB -0.359 29.863 30.300 -0.129 0.000 0.850 40 R HN 0.165 nan 8.270 nan 0.000 0.433 41 L N 0.540 121.668 121.223 -0.158 0.000 2.079 41 L HA -0.214 4.126 4.340 0.000 0.000 0.210 41 L C 2.536 179.297 176.870 -0.182 0.000 1.081 41 L CA 1.453 56.148 54.840 -0.243 0.000 0.752 41 L CB -0.453 41.340 42.059 -0.444 0.000 0.896 41 L HN 0.328 nan 8.230 nan 0.000 0.433 42 E N 0.389 120.524 120.200 -0.108 0.000 2.204 42 E HA -0.187 4.163 4.350 0.000 0.000 0.194 42 E C 2.276 178.849 176.600 -0.045 0.000 0.989 42 E CA 0.733 57.103 56.400 -0.050 0.000 0.824 42 E CB 0.107 29.811 29.700 0.006 0.000 0.756 42 E HN 0.489 nan 8.360 nan 0.000 0.477 43 L N 0.082 121.269 121.223 -0.060 0.000 2.209 43 L HA -0.058 4.282 4.340 0.000 0.000 0.207 43 L C 2.375 179.206 176.870 -0.064 0.000 1.094 43 L CA 0.069 54.875 54.840 -0.056 0.000 0.790 43 L CB -0.163 41.860 42.059 -0.060 0.000 0.932 43 L HN 0.237 nan 8.230 nan 0.000 0.447 44 L N -0.064 121.110 121.223 -0.081 0.000 2.072 44 L HA 0.011 4.352 4.340 0.000 0.000 0.205 44 L C 0.812 177.644 176.870 -0.063 0.000 1.079 44 L CA 1.492 56.283 54.840 -0.082 0.000 0.752 44 L CB -0.012 41.986 42.059 -0.101 0.000 0.906 44 L HN -0.007 nan 8.230 nan 0.000 0.436 45 L N 0.143 121.333 121.223 -0.055 0.000 2.360 45 L HA 0.270 4.610 4.340 0.000 0.000 0.271 45 L C -0.266 176.602 176.870 -0.003 0.000 1.057 45 L CA -1.098 53.733 54.840 -0.015 0.000 0.803 45 L CB 0.557 42.627 42.059 0.018 0.000 1.207 45 L HN -0.058 nan 8.230 nan 0.000 0.445 46 D N 2.755 123.159 120.400 0.007 0.000 2.586 46 D HA 0.032 4.672 4.640 0.000 0.000 0.234 46 D C -2.218 174.096 176.300 0.025 0.000 1.132 46 D CA -0.534 53.471 54.000 0.008 0.000 0.860 46 D CB 0.114 40.919 40.800 0.009 0.000 1.159 46 D HN 0.169 nan 8.370 nan 0.000 0.490 47 P HA 0.080 nan 4.420 nan 0.000 0.262 47 P C 0.908 178.231 177.300 0.039 0.000 1.182 47 P CA 0.477 63.593 63.100 0.026 0.000 0.761 47 P CB 0.546 32.255 31.700 0.015 0.000 0.795 48 G N 2.566 111.399 108.800 0.056 0.000 2.153 48 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 48 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 48 G C 0.730 175.673 174.900 0.072 0.000 0.994 48 G CA 0.733 45.870 45.100 0.062 0.000 0.698 48 G HN 0.651 nan 8.290 nan 0.000 0.521 49 T N -3.190 111.421 114.554 0.095 0.000 3.023 49 T HA 0.478 4.828 4.350 0.000 0.000 0.253 49 T C 0.738 175.514 174.700 0.127 0.000 1.038 49 T CA 0.160 62.312 62.100 0.086 0.000 0.962 49 T CB 0.281 69.189 68.868 0.068 0.000 1.018 49 T HN 0.651 nan 8.240 nan 0.000 0.521 50 F N 3.348 123.307 119.950 0.014 0.000 2.472 50 F HA 0.532 5.059 4.527 0.000 0.000 0.364 50 F C -0.516 175.297 175.800 0.022 0.000 1.090 50 F CA -1.341 56.671 58.000 0.020 0.000 1.188 50 F CB 0.837 39.853 39.000 0.026 0.000 1.105 50 F HN -0.103 nan 8.300 nan 0.000 0.536 51 V N 6.646 126.196 119.914 -0.606 0.000 2.328 51 V HA 0.205 4.325 4.120 0.000 0.000 0.278 51 V C 0.036 175.592 176.094 -0.896 0.000 1.021 51 V CA -0.967 61.011 62.300 -0.536 0.000 0.838 51 V CB 1.025 32.689 31.823 -0.266 0.000 0.999 51 V HN 0.739 nan 8.190 nan 0.000 0.447 52 E N 4.652 124.442 120.200 -0.683 0.000 2.383 52 E HA 0.490 4.840 4.350 0.000 0.000 0.264 52 E C -0.520 175.982 176.600 -0.163 0.000 1.050 52 E CA -0.308 55.875 56.400 -0.361 0.000 0.896 52 E CB 0.945 30.629 29.700 -0.027 0.000 0.982 52 E HN 0.761 nan 8.360 nan 0.000 0.424 53 I N -0.470 120.053 120.570 -0.079 0.000 2.892 53 I HA 0.424 4.594 4.170 0.000 0.000 0.306 53 I C -0.805 175.327 176.117 0.024 0.000 1.078 53 I CA -1.021 60.272 61.300 -0.013 0.000 1.032 53 I CB 2.053 40.043 38.000 -0.017 0.000 1.229 53 I HN 0.443 nan 8.210 nan 0.000 0.435 54 D N 1.613 122.048 120.400 0.058 0.000 2.837 54 D HA -0.205 4.435 4.640 0.000 0.000 0.230 54 D C 0.945 177.263 176.300 0.030 0.000 1.152 54 D CA 1.278 55.317 54.000 0.065 0.000 0.736 54 D CB -0.703 40.117 40.800 0.034 0.000 1.084 54 D HN 0.864 nan 8.370 nan 0.000 0.429 55 K N -0.625 119.765 120.400 -0.016 0.000 2.147 55 K HA -0.122 4.198 4.320 0.000 0.000 0.205 55 K C 1.551 177.930 176.600 -0.369 0.000 1.049 55 K CA 1.109 57.248 56.287 -0.248 0.000 0.936 55 K CB -0.080 32.148 32.500 -0.453 0.000 0.722 55 K HN 0.170 nan 8.250 nan 0.000 0.446 56 F N 0.459 120.403 119.950 -0.010 0.000 2.765 56 F HA 0.122 4.649 4.527 0.000 0.000 0.302 56 F C 0.431 176.224 175.800 -0.013 0.000 1.111 56 F CA -0.489 57.502 58.000 -0.014 0.000 1.359 56 F CB 0.222 39.211 39.000 -0.019 0.000 1.097 56 F HN -0.301 nan 8.300 nan 0.000 0.577 57 V N 1.392 121.367 119.914 0.103 0.000 2.694 57 V HA -0.024 4.096 4.120 0.000 0.000 0.306 57 V C 0.076 176.200 176.094 0.049 0.000 1.054 57 V CA 0.397 62.735 62.300 0.063 0.000 1.161 57 V CB 0.914 32.759 31.823 0.037 0.000 0.916 57 V HN 0.146 nan 8.190 nan 0.000 0.490 58 E N 3.409 123.630 120.200 0.034 0.000 2.293 58 E HA 0.344 4.694 4.350 0.000 0.000 0.270 58 E C -0.269 176.326 176.600 -0.008 0.000 0.879 58 E CA -0.738 55.672 56.400 0.018 0.000 0.756 58 E CB 1.119 30.794 29.700 -0.040 0.000 1.208 58 E HN 0.816 nan 8.360 nan 0.000 0.428 59 H N 2.794 121.865 119.070 0.002 0.000 2.852 59 H HA 0.248 4.804 4.556 0.000 0.000 0.362 59 H C -0.067 175.248 175.328 -0.023 0.000 1.122 59 H CA 0.293 56.337 56.048 -0.006 0.000 1.419 59 H CB 0.976 30.738 29.762 -0.000 0.000 1.401 59 H HN 0.602 nan 8.280 nan 0.000 0.609 60 R N 0.797 121.272 120.500 -0.040 0.000 2.250 60 R HA 0.105 4.445 4.340 0.000 0.000 0.194 60 R C 0.084 176.332 176.300 -0.085 0.000 0.927 60 R CA -0.408 55.628 56.100 -0.107 0.000 1.052 60 R CB 0.332 30.592 30.300 -0.067 0.000 1.055 60 R HN 0.586 nan 8.270 nan 0.000 0.537 61 N N 1.617 120.320 118.700 0.005 0.000 2.483 61 N HA -0.028 4.712 4.740 0.000 0.000 0.264 61 N C 0.742 176.198 175.510 -0.091 0.000 1.197 61 N CA 0.617 53.599 53.050 -0.113 0.000 0.927 61 N CB 1.562 40.037 38.487 -0.019 0.000 1.065 61 N HN 0.189 nan 8.380 nan 0.000 0.461 62 T N -1.657 112.689 114.554 -0.347 0.000 3.040 62 T HA 0.110 4.460 4.350 0.000 0.000 0.250 62 T C 0.442 175.025 174.700 -0.195 0.000 1.058 62 T CA -0.027 61.941 62.100 -0.222 0.000 0.988 62 T CB -0.207 68.515 68.868 -0.243 0.000 0.993 62 T HN 0.282 nan 8.240 nan 0.000 0.519 63 Y N 1.439 121.674 120.300 -0.107 0.000 2.597 63 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 63 Y C 0.583 176.392 175.900 -0.151 0.000 1.216 63 Y CA -1.488 56.408 58.100 -0.340 0.000 1.463 63 Y CB -0.440 37.727 38.460 -0.488 0.000 1.303 63 Y HN 0.124 nan 8.280 nan 0.000 0.576 64 F N 0.061 120.119 119.950 0.180 0.000 3.091 64 F HA -0.191 4.337 4.527 0.000 0.000 0.288 64 F C 1.277 177.114 175.800 0.062 0.000 0.907 64 F CA 1.051 59.109 58.000 0.097 0.000 1.028 64 F CB -1.756 37.291 39.000 0.079 0.000 1.022 64 F HN 0.875 nan 8.300 nan 0.000 0.665 65 G N -1.201 107.692 108.800 0.154 0.000 2.175 65 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 65 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 65 G C 0.935 175.888 174.900 0.088 0.000 0.982 65 G CA 0.100 45.262 45.100 0.103 0.000 0.641 65 G HN 0.542 nan 8.290 nan 0.000 0.527 66 L N 1.184 122.466 121.223 0.099 0.000 2.201 66 L HA 0.016 4.356 4.340 0.000 0.000 0.212 66 L C 2.579 179.574 176.870 0.208 0.000 1.105 66 L CA 1.674 56.575 54.840 0.101 0.000 0.775 66 L CB -0.319 41.788 42.059 0.081 0.000 0.913 66 L HN 0.468 nan 8.230 nan 0.000 0.440 67 D N -0.351 120.110 120.400 0.102 0.000 2.392 67 D HA -0.182 4.458 4.640 0.000 0.000 0.228 67 D C 1.361 177.694 176.300 0.055 0.000 1.003 67 D CA 0.872 54.906 54.000 0.057 0.000 0.917 67 D CB -0.094 40.700 40.800 -0.011 0.000 0.890 67 D HN 0.231 nan 8.370 nan 0.000 0.532 68 K N -0.436 120.007 120.400 0.073 0.000 2.374 68 K HA 0.261 4.581 4.320 0.000 0.000 0.202 68 K C -0.533 176.103 176.600 0.061 0.000 1.040 68 K CA -0.119 56.199 56.287 0.052 0.000 1.085 68 K CB 1.745 34.269 32.500 0.040 0.000 0.873 68 K HN -0.047 nan 8.250 nan 0.000 0.539 69 V N 0.936 120.909 119.914 0.098 0.000 2.914 69 V HA 0.345 4.465 4.120 0.000 0.000 0.314 69 V C -0.629 175.566 176.094 0.169 0.000 1.084 69 V CA -1.155 61.200 62.300 0.092 0.000 0.963 69 V CB 2.272 34.124 31.823 0.047 0.000 1.025 69 V HN -0.042 nan 8.190 nan 0.000 0.432 70 K N 2.856 123.327 120.400 0.119 0.000 2.182 70 K HA 0.712 5.032 4.320 0.000 0.000 0.262 70 K C -1.468 175.194 176.600 0.102 0.000 0.957 70 K CA -0.589 55.779 56.287 0.136 0.000 0.842 70 K CB 2.045 34.585 32.500 0.067 0.000 1.099 70 K HN 0.465 nan 8.250 nan 0.000 0.438 71 L N 4.663 125.967 121.223 0.135 0.000 2.417 71 L HA 0.296 4.636 4.340 0.000 0.000 0.259 71 L C -2.435 174.473 176.870 0.063 0.000 1.023 71 L CA -2.182 52.697 54.840 0.066 0.000 0.901 71 L CB 1.489 43.553 42.059 0.007 0.000 1.227 71 L HN 0.263 nan 8.230 nan 0.000 0.454 72 P HA 0.018 nan 4.420 nan 0.000 0.258 72 P C 0.129 177.425 177.300 -0.008 0.000 1.172 72 P CA 0.302 63.396 63.100 -0.010 0.000 0.762 72 P CB 0.329 32.010 31.700 -0.032 0.000 0.764 73 R N 2.166 122.646 120.500 -0.034 0.000 4.000 73 R HA -0.285 4.055 4.340 0.000 0.000 0.348 73 R C 0.431 176.723 176.300 -0.013 0.000 1.204 73 R CA 0.895 56.974 56.100 -0.036 0.000 0.987 73 R CB -2.380 27.897 30.300 -0.038 0.000 1.446 73 R HN 0.490 nan 8.270 nan 0.000 0.555 74 D N -0.880 119.540 120.400 0.033 0.000 2.860 74 D HA -0.211 4.430 4.640 0.000 0.000 0.229 74 D C 0.975 177.325 176.300 0.082 0.000 1.169 74 D CA 2.668 56.710 54.000 0.071 0.000 0.737 74 D CB -1.115 39.742 40.800 0.095 0.000 1.080 74 D HN 0.846 nan 8.370 nan 0.000 0.424 75 G N -2.609 106.217 108.800 0.044 0.000 2.157 75 G HA2 -0.100 3.860 3.960 0.000 0.000 0.239 75 G HA3 -0.100 3.860 3.960 0.000 0.000 0.239 75 G C 0.161 175.023 174.900 -0.062 0.000 0.982 75 G CA 0.317 45.462 45.100 0.075 0.000 0.650 75 G HN 1.234 nan 8.290 nan 0.000 0.527 76 V N 0.757 120.553 119.914 -0.196 0.000 2.851 76 V HA 0.697 4.817 4.120 0.000 0.000 0.307 76 V C -0.542 175.526 176.094 -0.043 0.000 1.129 76 V CA -1.125 61.053 62.300 -0.204 0.000 0.932 76 V CB 1.761 33.215 31.823 -0.615 0.000 1.024 76 V HN 0.359 nan 8.190 nan 0.000 0.426 77 I N 6.018 126.636 120.570 0.079 0.000 2.342 77 I HA 0.526 4.696 4.170 0.000 0.000 0.291 77 I C 0.322 176.570 176.117 0.218 0.000 1.010 77 I CA -0.041 61.350 61.300 0.152 0.000 1.308 77 I CB 1.774 39.889 38.000 0.192 0.000 1.400 77 I HN 0.785 nan 8.210 nan 0.000 0.488 78 T N 2.040 116.725 114.554 0.218 0.000 2.887 78 T HA 0.928 5.278 4.350 0.000 0.000 0.288 78 T C -0.191 174.650 174.700 0.235 0.000 1.021 78 T CA -0.774 61.472 62.100 0.244 0.000 1.000 78 T CB 2.239 71.187 68.868 0.133 0.000 1.034 78 T HN 0.945 nan 8.240 nan 0.000 0.467 79 G N 0.296 109.236 108.800 0.233 0.000 2.321 79 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 79 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 79 G C -2.028 172.895 174.900 0.038 0.000 1.287 79 G CA -0.489 44.572 45.100 -0.065 0.000 0.846 79 G HN 0.970 nan 8.290 nan 0.000 0.508 80 V N -0.049 119.769 119.914 -0.159 0.000 2.735 80 V HA 0.940 5.060 4.120 0.000 0.000 0.310 80 V C 0.732 176.836 176.094 0.016 0.000 1.061 80 V CA 0.455 62.756 62.300 0.002 0.000 0.913 80 V CB 1.385 33.197 31.823 -0.018 0.000 1.005 80 V HN 1.671 nan 8.190 nan 0.000 0.428 81 G N 2.762 111.658 108.800 0.159 0.000 2.975 81 G HA2 0.731 4.692 3.960 0.000 0.000 0.291 81 G HA3 0.731 4.692 3.960 0.000 0.000 0.291 81 G C -1.492 173.466 174.900 0.098 0.000 1.334 81 G CA -0.488 44.722 45.100 0.183 0.000 0.843 81 G HN 0.566 nan 8.290 nan 0.000 0.548 82 E N -0.870 119.377 120.200 0.078 0.000 2.277 82 E HA 0.594 4.944 4.350 0.000 0.000 0.266 82 E C -1.039 175.572 176.600 0.018 0.000 0.901 82 E CA -0.580 55.842 56.400 0.036 0.000 0.782 82 E CB 2.828 32.542 29.700 0.023 0.000 1.228 82 E HN 0.241 nan 8.360 nan 0.000 0.424 83 I N 2.756 123.323 120.570 -0.006 0.000 2.468 83 I HA 0.194 4.364 4.170 0.000 0.000 0.285 83 I C -0.464 175.626 176.117 -0.044 0.000 1.039 83 I CA -0.644 60.637 61.300 -0.031 0.000 1.074 83 I CB 1.340 39.312 38.000 -0.047 0.000 1.228 83 I HN 0.519 nan 8.210 nan 0.000 0.436 84 N N 5.162 123.834 118.700 -0.047 0.000 2.714 84 N HA -0.208 4.532 4.740 0.000 0.000 0.252 84 N C 0.954 176.440 175.510 -0.039 0.000 1.014 84 N CA 1.300 54.319 53.050 -0.051 0.000 0.735 84 N CB -0.686 37.754 38.487 -0.077 0.000 0.924 84 N HN 1.198 nan 8.380 nan 0.000 0.540 85 G N -1.123 107.663 108.800 -0.024 0.000 2.176 85 G HA2 -0.352 3.608 3.960 0.000 0.000 0.253 85 G HA3 -0.352 3.608 3.960 0.000 0.000 0.253 85 G C 0.108 175.000 174.900 -0.012 0.000 0.979 85 G CA 0.619 45.710 45.100 -0.016 0.000 0.641 85 G HN 0.567 nan 8.290 nan 0.000 0.530 86 R N 0.321 120.812 120.500 -0.015 0.000 2.514 86 R HA 0.522 4.862 4.340 0.000 0.000 0.301 86 R C -0.105 176.195 176.300 0.001 0.000 0.962 86 R CA -1.001 55.093 56.100 -0.010 0.000 0.882 86 R CB 1.079 31.366 30.300 -0.021 0.000 1.143 86 R HN -0.047 nan 8.270 nan 0.000 0.452 87 K N 2.141 122.546 120.400 0.009 0.000 2.412 87 K HA 0.194 4.514 4.320 0.000 0.000 0.281 87 K C -0.362 176.254 176.600 0.025 0.000 1.027 87 K CA -0.013 56.286 56.287 0.021 0.000 0.989 87 K CB 0.782 33.295 32.500 0.021 0.000 0.935 87 K HN 0.282 nan 8.250 nan 0.000 0.475 88 V N 0.968 120.906 119.914 0.040 0.000 2.760 88 V HA 0.466 4.586 4.120 0.000 0.000 0.309 88 V C -0.325 175.816 176.094 0.078 0.000 1.077 88 V CA -1.416 60.912 62.300 0.046 0.000 0.910 88 V CB 1.959 33.798 31.823 0.027 0.000 1.008 88 V HN 0.794 nan 8.190 nan 0.000 0.424 89 A N 3.669 126.539 122.820 0.083 0.000 2.328 89 A HA 0.845 5.166 4.320 0.000 0.000 0.284 89 A C -0.544 177.114 177.584 0.123 0.000 1.160 89 A CA -0.380 51.726 52.037 0.116 0.000 0.818 89 A CB 0.847 19.916 19.000 0.116 0.000 1.087 89 A HN 0.894 nan 8.150 nan 0.000 0.504 90 V N 2.695 122.716 119.914 0.179 0.000 2.789 90 V HA 0.667 4.788 4.120 0.000 0.000 0.311 90 V C -0.791 175.437 176.094 0.222 0.000 1.073 90 V CA -0.485 61.888 62.300 0.122 0.000 0.921 90 V CB 1.453 33.335 31.823 0.098 0.000 1.009 90 V HN 0.919 nan 8.190 nan 0.000 0.426 91 F N 1.209 121.217 119.950 0.096 0.000 2.563 91 F HA 0.904 5.432 4.527 0.000 0.000 0.316 91 F C -0.278 175.553 175.800 0.051 0.000 1.076 91 F CA -1.219 56.830 58.000 0.081 0.000 0.921 91 F CB 2.221 41.264 39.000 0.071 0.000 1.209 91 F HN 0.370 nan 8.300 nan 0.000 0.462 92 S N 2.208 118.091 115.700 0.305 0.000 2.673 92 S HA 0.293 4.763 4.470 0.000 0.000 0.256 92 S C -1.205 173.517 174.600 0.204 0.000 1.141 92 S CA -0.541 57.755 58.200 0.161 0.000 1.109 92 S CB 0.555 63.776 63.200 0.034 0.000 1.101 92 S HN 0.800 nan 8.310 nan 0.000 0.471 93 Q N 2.263 122.217 119.800 0.257 0.000 2.337 93 Q HA 0.156 4.496 4.340 0.000 0.000 0.270 93 Q C -0.719 175.389 176.000 0.179 0.000 1.002 93 Q CA 0.072 56.013 55.803 0.230 0.000 0.888 93 Q CB 0.631 29.559 28.738 0.317 0.000 1.222 93 Q HN 0.536 nan 8.270 nan 0.000 0.400 94 D N 2.086 122.591 120.400 0.176 0.000 2.427 94 D HA 0.046 4.687 4.640 0.000 0.000 0.226 94 D C -0.341 176.067 176.300 0.180 0.000 1.076 94 D CA -0.458 53.645 54.000 0.172 0.000 0.849 94 D CB 0.353 41.284 40.800 0.219 0.000 1.052 94 D HN 0.470 nan 8.370 nan 0.000 0.515 95 F N 2.761 122.728 119.950 0.029 0.000 2.365 95 F HA -0.120 4.407 4.527 0.000 0.000 0.300 95 F C 2.253 178.067 175.800 0.023 0.000 1.090 95 F CA 1.672 59.686 58.000 0.023 0.000 1.408 95 F CB 0.034 39.027 39.000 -0.011 0.000 1.060 95 F HN 0.438 nan 8.300 nan 0.000 0.534 96 T N -2.269 112.329 114.554 0.074 0.000 3.007 96 T HA 0.019 4.369 4.350 0.000 0.000 0.270 96 T C 0.932 175.615 174.700 -0.027 0.000 1.107 96 T CA 0.857 62.974 62.100 0.029 0.000 1.118 96 T CB -0.902 68.038 68.868 0.119 0.000 0.889 96 T HN -0.026 nan 8.240 nan 0.000 0.506 100 G N 0.724 109.378 108.800 -0.243 0.000 2.203 100 G HA2 -0.068 3.892 3.960 0.000 0.000 0.263 100 G HA3 -0.068 3.892 3.960 0.000 0.000 0.263 100 G C 0.794 175.723 174.900 0.048 0.000 1.012 100 G CA 1.016 46.148 45.100 0.053 0.000 0.749 100 G HN 2.042 nan 8.290 nan 0.000 0.512 101 S N -1.124 114.542 115.700 -0.057 0.000 2.568 101 S HA 0.429 4.899 4.470 0.000 0.000 0.282 101 S C 0.428 174.857 174.600 -0.284 0.000 1.338 101 S CA -0.210 57.925 58.200 -0.108 0.000 1.045 101 S CB 1.915 65.062 63.200 -0.089 0.000 0.873 101 S HN 1.245 nan 8.310 nan 0.000 0.516 102 L N 3.588 124.558 121.223 -0.422 0.000 2.282 102 L HA 0.566 4.906 4.340 0.000 0.000 0.287 102 L C 0.709 177.308 176.870 -0.453 0.000 1.075 102 L CA -0.060 54.299 54.840 -0.801 0.000 0.839 102 L CB -0.354 41.203 42.059 -0.838 0.000 1.219 102 L HN 0.952 nan 8.230 nan 0.000 0.434 103 G N 3.381 112.002 108.800 -0.297 0.000 2.557 103 G HA2 0.160 4.120 3.960 0.000 0.000 0.292 103 G HA3 0.160 4.120 3.960 0.000 0.000 0.292 103 G C -0.376 174.462 174.900 -0.103 0.000 1.237 103 G CA -0.514 44.515 45.100 -0.117 0.000 0.978 103 G HN 0.681 nan 8.290 nan 0.000 0.498 107 A N 1.817 124.677 122.820 0.067 0.000 1.908 107 A HA -0.156 4.164 4.320 0.000 0.000 0.218 107 A C 1.979 179.521 177.584 -0.070 0.000 1.181 107 A CA 1.982 53.972 52.037 -0.079 0.000 0.627 107 A CB -0.487 18.389 19.000 -0.207 0.000 0.818 107 A HN 0.497 nan 8.150 nan 0.000 0.445 108 K N -0.370 120.005 120.400 -0.043 0.000 2.147 108 K HA -0.121 4.199 4.320 0.000 0.000 0.205 108 K C 2.040 178.622 176.600 -0.031 0.000 1.049 108 K CA 1.514 57.781 56.287 -0.033 0.000 0.936 108 K CB -0.131 32.358 32.500 -0.018 0.000 0.722 108 K HN 0.449 nan 8.250 nan 0.000 0.446 109 K N 0.574 120.951 120.400 -0.038 0.000 2.097 109 K HA -0.068 4.252 4.320 0.000 0.000 0.205 109 K C 2.034 178.598 176.600 -0.059 0.000 1.050 109 K CA 1.104 57.366 56.287 -0.042 0.000 0.938 109 K CB -0.028 32.434 32.500 -0.063 0.000 0.718 109 K HN 0.099 nan 8.250 nan 0.000 0.442 110 I N 0.413 120.908 120.570 -0.124 0.000 2.286 110 I HA -0.242 3.929 4.170 0.000 0.000 0.245 110 I C 2.147 178.217 176.117 -0.078 0.000 1.104 110 I CA 0.789 61.971 61.300 -0.197 0.000 1.397 110 I CB -0.189 37.548 38.000 -0.439 0.000 1.072 110 I HN -0.085 nan 8.210 nan 0.000 0.417 111 V N 1.282 121.160 119.914 -0.061 0.000 2.252 111 V HA -0.371 3.749 4.120 0.000 0.000 0.249 111 V C 2.559 178.659 176.094 0.010 0.000 1.056 111 V CA 2.245 64.535 62.300 -0.017 0.000 1.022 111 V CB -0.781 31.026 31.823 -0.026 0.000 0.641 111 V HN 0.445 nan 8.190 nan 0.000 0.445 112 K N -0.300 120.103 120.400 0.004 0.000 2.074 112 K HA -0.252 4.069 4.320 0.000 0.000 0.209 112 K C 2.155 178.778 176.600 0.038 0.000 1.048 112 K CA 2.057 58.355 56.287 0.018 0.000 0.926 112 K CB -0.256 32.251 32.500 0.012 0.000 0.713 112 K HN 0.375 nan 8.250 nan 0.000 0.444 113 L N 1.259 122.513 121.223 0.051 0.000 2.109 113 L HA -0.083 4.257 4.340 0.000 0.000 0.207 113 L C 1.979 178.915 176.870 0.110 0.000 1.086 113 L CA 1.270 56.164 54.840 0.089 0.000 0.760 113 L CB -0.167 41.974 42.059 0.135 0.000 0.910 113 L HN 0.205 nan 8.230 nan 0.000 0.437 114 L N -0.505 120.785 121.223 0.112 0.000 2.046 114 L HA -0.227 4.113 4.340 0.000 0.000 0.208 114 L C 2.275 179.202 176.870 0.094 0.000 1.077 114 L CA 1.720 56.633 54.840 0.122 0.000 0.747 114 L CB -0.841 41.292 42.059 0.124 0.000 0.896 114 L HN 0.389 nan 8.230 nan 0.000 0.432 115 D N 0.271 120.713 120.400 0.071 0.000 2.116 115 D HA -0.256 4.384 4.640 0.000 0.000 0.193 115 D C 2.171 178.506 176.300 0.057 0.000 0.998 115 D CA 1.268 55.303 54.000 0.058 0.000 0.836 115 D CB 0.053 40.878 40.800 0.042 0.000 0.951 115 D HN 0.106 nan 8.370 nan 0.000 0.449 116 L N -0.036 121.221 121.223 0.057 0.000 2.072 116 L HA 0.074 4.414 4.340 0.000 0.000 0.205 116 L C 2.302 179.208 176.870 0.060 0.000 1.079 116 L CA 1.584 56.455 54.840 0.052 0.000 0.752 116 L CB -0.576 41.512 42.059 0.048 0.000 0.906 116 L HN 0.155 nan 8.230 nan 0.000 0.436 117 A N -0.830 122.037 122.820 0.077 0.000 1.902 117 A HA -0.218 4.102 4.320 0.000 0.000 0.217 117 A C 2.191 179.824 177.584 0.081 0.000 1.181 117 A CA 1.903 53.991 52.037 0.084 0.000 0.623 117 A CB -0.922 18.142 19.000 0.105 0.000 0.818 117 A HN 0.392 nan 8.150 nan 0.000 0.443 118 L N 0.019 121.293 121.223 0.085 0.000 2.017 118 L HA -0.037 4.303 4.340 0.000 0.000 0.208 118 L C 1.424 178.334 176.870 0.066 0.000 1.073 118 L CA 2.074 56.963 54.840 0.082 0.000 0.745 118 L CB -0.633 41.475 42.059 0.081 0.000 0.894 118 L HN 0.459 nan 8.230 nan 0.000 0.432 122 I N -2.273 118.336 120.570 0.064 0.000 2.646 122 I HA 0.780 4.950 4.170 0.000 0.000 0.299 122 I C -2.807 173.346 176.117 0.061 0.000 1.036 122 I CA -3.278 58.055 61.300 0.054 0.000 1.074 122 I CB 2.406 40.433 38.000 0.045 0.000 1.258 122 I HN -0.194 nan 8.210 nan 0.000 0.430 123 P HA 0.109 nan 4.420 nan 0.000 0.268 123 P C -0.776 176.558 177.300 0.058 0.000 1.208 123 P CA -0.128 62.996 63.100 0.039 0.000 0.777 123 P CB 0.730 32.432 31.700 0.003 0.000 0.875 124 V N 3.661 123.619 119.914 0.073 0.000 2.459 124 V HA 0.410 4.530 4.120 0.000 0.000 0.295 124 V C 0.264 176.373 176.094 0.026 0.000 1.029 124 V CA -0.410 61.939 62.300 0.081 0.000 0.874 124 V CB 1.281 33.189 31.823 0.142 0.000 0.985 124 V HN 0.329 nan 8.190 nan 0.000 0.438 125 I N 3.575 124.122 120.570 -0.040 0.000 2.389 125 I HA 0.618 4.788 4.170 0.000 0.000 0.288 125 I C 0.637 176.497 176.117 -0.428 0.000 0.999 125 I CA -0.302 60.910 61.300 -0.147 0.000 1.129 125 I CB 1.815 39.746 38.000 -0.114 0.000 1.288 125 I HN 0.723 nan 8.210 nan 0.000 0.444 126 G N 7.190 115.629 108.800 -0.601 0.000 2.370 126 G HA2 0.701 4.661 3.960 0.000 0.000 0.317 126 G HA3 0.701 4.661 3.960 0.000 0.000 0.317 126 G C -0.595 173.888 174.900 -0.694 0.000 1.162 126 G CA -0.425 43.797 45.100 -1.464 0.000 0.922 126 G HN 0.530 nan 8.290 nan 0.000 0.454 127 I N 2.943 123.165 120.570 -0.580 0.000 2.330 127 I HA 0.186 4.356 4.170 0.000 0.000 0.286 127 I C -0.180 175.960 176.117 0.038 0.000 1.025 127 I CA -0.701 60.496 61.300 -0.171 0.000 1.197 127 I CB 0.967 38.896 38.000 -0.120 0.000 1.358 127 I HN 0.332 nan 8.210 nan 0.000 0.467 128 N N 5.528 124.279 118.700 0.085 0.000 2.479 128 N HA 0.265 5.005 4.740 0.000 0.000 0.285 128 N C -0.876 174.698 175.510 0.106 0.000 1.075 128 N CA -0.177 52.981 53.050 0.179 0.000 0.967 128 N CB 1.912 40.501 38.487 0.170 0.000 1.137 128 N HN 0.529 nan 8.380 nan 0.000 0.472 129 D N 0.582 121.073 120.400 0.151 0.000 2.668 129 D HA 0.104 4.744 4.640 0.000 0.000 0.234 129 D C -1.757 174.718 176.300 0.292 0.000 1.349 129 D CA -0.062 54.014 54.000 0.126 0.000 0.889 129 D CB 0.079 40.924 40.800 0.076 0.000 1.520 129 D HN 0.302 nan 8.370 nan 0.000 0.521 130 S N 0.637 116.492 115.700 0.258 0.000 2.592 130 S HA 0.546 5.016 4.470 0.000 0.000 0.275 130 S C 1.139 175.860 174.600 0.202 0.000 1.169 130 S CA -0.029 58.330 58.200 0.265 0.000 0.958 130 S CB 1.093 64.408 63.200 0.191 0.000 1.095 130 S HN 0.315 nan 8.310 nan 0.000 0.471 131 G N 2.273 111.200 108.800 0.211 0.000 2.535 131 G HA2 0.401 4.361 3.960 0.000 0.000 0.218 131 G HA3 0.401 4.361 3.960 0.000 0.000 0.218 131 G C 1.014 175.968 174.900 0.091 0.000 1.122 131 G CA 0.709 45.894 45.100 0.142 0.000 0.769 131 G HN 1.651 nan 8.290 nan 0.000 0.549 132 G N -1.238 107.621 108.800 0.100 0.000 2.337 132 G HA2 0.416 4.377 3.960 0.000 0.000 0.197 132 G HA3 0.416 4.377 3.960 0.000 0.000 0.197 132 G C 0.085 175.079 174.900 0.157 0.000 1.238 132 G CA -0.144 45.045 45.100 0.148 0.000 1.119 132 G HN 1.311 nan 8.290 nan 0.000 0.514 133 A N 0.142 123.101 122.820 0.231 0.000 2.567 133 A HA 0.504 4.824 4.320 0.000 0.000 0.240 133 A C 1.011 178.611 177.584 0.026 0.000 1.053 133 A CA 1.146 53.273 52.037 0.150 0.000 0.755 133 A CB -0.054 19.073 19.000 0.211 0.000 0.978 133 A HN 1.042 nan 8.150 nan 0.000 0.507 134 R N 3.204 123.675 120.500 -0.048 0.000 2.402 134 R HA 0.079 4.419 4.340 0.000 0.000 0.331 134 R C 0.621 176.926 176.300 0.008 0.000 1.040 134 R CA -0.476 55.603 56.100 -0.035 0.000 0.980 134 R CB -0.063 30.200 30.300 -0.062 0.000 0.967 134 R HN 0.734 nan 8.270 nan 0.000 0.440 135 I N 3.586 124.163 120.570 0.011 0.000 2.361 135 I HA -0.241 3.929 4.170 0.000 0.000 0.251 135 I C 1.684 177.829 176.117 0.046 0.000 1.133 135 I CA 1.324 62.632 61.300 0.013 0.000 1.413 135 I CB -0.657 37.327 38.000 -0.027 0.000 1.073 135 I HN 0.647 nan 8.210 nan 0.000 0.424 136 Q N 0.617 120.471 119.800 0.090 0.000 2.291 136 Q HA -0.130 4.210 4.340 0.000 0.000 0.205 136 Q C 1.807 178.013 176.000 0.343 0.000 0.970 136 Q CA 0.894 56.868 55.803 0.285 0.000 0.876 136 Q CB -0.214 28.699 28.738 0.291 0.000 0.935 136 Q HN 0.529 nan 8.270 nan 0.000 0.455 137 E N -0.319 120.005 120.200 0.206 0.000 2.489 137 E HA 0.126 4.476 4.350 0.000 0.000 0.193 137 E C 0.900 177.599 176.600 0.164 0.000 1.057 137 E CA 0.265 56.799 56.400 0.224 0.000 0.866 137 E CB 0.105 29.876 29.700 0.118 0.000 0.916 137 E HN 0.357 nan 8.360 nan 0.000 0.500 138 G N 1.361 110.220 108.800 0.099 0.000 2.582 138 G HA2 -0.408 3.552 3.960 0.000 0.000 0.288 138 G HA3 -0.408 3.552 3.960 0.000 0.000 0.288 138 G C 0.913 175.842 174.900 0.049 0.000 1.247 138 G CA 0.174 45.300 45.100 0.042 0.000 0.972 138 G HN 0.245 nan 8.290 nan 0.000 0.557 139 V N 1.085 121.022 119.914 0.039 0.000 2.568 139 V HA -0.098 4.023 4.120 0.000 0.000 0.253 139 V C 2.466 178.585 176.094 0.042 0.000 1.072 139 V CA 3.149 65.475 62.300 0.043 0.000 1.084 139 V CB -0.713 31.132 31.823 0.036 0.000 0.676 139 V HN 0.645 nan 8.190 nan 0.000 0.469 140 D N 0.545 120.976 120.400 0.051 0.000 2.221 140 D HA -0.133 4.507 4.640 0.000 0.000 0.204 140 D C 2.171 178.463 176.300 -0.013 0.000 0.982 140 D CA 1.553 55.572 54.000 0.032 0.000 0.857 140 D CB -0.190 40.646 40.800 0.060 0.000 0.934 140 D HN 0.598 nan 8.370 nan 0.000 0.475 141 A N 0.495 123.306 122.820 -0.015 0.000 1.929 141 A HA -0.064 4.256 4.320 0.000 0.000 0.216 141 A C 2.377 179.917 177.584 -0.073 0.000 1.176 141 A CA 0.623 52.604 52.037 -0.094 0.000 0.628 141 A CB -0.533 18.431 19.000 -0.060 0.000 0.816 141 A HN 0.185 nan 8.150 nan 0.000 0.444 142 L N -0.859 120.396 121.223 0.053 0.000 2.072 142 L HA -0.139 4.201 4.340 0.000 0.000 0.205 142 L C 3.114 180.015 176.870 0.051 0.000 1.079 142 L CA 0.915 55.833 54.840 0.130 0.000 0.752 142 L CB -0.704 41.426 42.059 0.119 0.000 0.906 142 L HN 0.428 nan 8.230 nan 0.000 0.436 143 A N 0.820 123.646 122.820 0.010 0.000 1.873 143 A HA -0.190 4.130 4.320 0.000 0.000 0.218 143 A C 2.417 179.958 177.584 -0.070 0.000 1.193 143 A CA 2.022 54.049 52.037 -0.016 0.000 0.629 143 A CB -1.474 17.522 19.000 -0.008 0.000 0.826 143 A HN 0.435 nan 8.150 nan 0.000 0.447 144 G N -1.332 107.399 108.800 -0.115 0.000 2.631 144 G HA2 -0.335 3.626 3.960 0.000 0.000 0.219 144 G HA3 -0.335 3.626 3.960 0.000 0.000 0.219 144 G C 1.443 176.176 174.900 -0.279 0.000 1.214 144 G CA 1.510 46.488 45.100 -0.203 0.000 0.785 144 G HN 0.507 nan 8.290 nan 0.000 0.596 145 Y N 1.406 121.528 120.300 -0.296 0.000 2.114 145 Y HA -0.096 4.454 4.550 0.000 0.000 0.282 145 Y C 3.110 178.377 175.900 -1.055 0.000 1.165 145 Y CA 0.949 58.663 58.100 -0.642 0.000 1.148 145 Y CB -0.974 37.172 38.460 -0.524 0.000 0.972 145 Y HN 0.204 nan 8.280 nan 0.000 0.504 146 G N -0.489 108.080 108.800 -0.384 0.000 2.446 146 G HA2 -0.263 3.698 3.960 0.000 0.000 0.217 146 G HA3 -0.263 3.698 3.960 0.000 0.000 0.217 146 G C 1.501 176.319 174.900 -0.136 0.000 1.168 146 G CA 1.124 46.095 45.100 -0.216 0.000 0.771 146 G HN 0.442 nan 8.290 nan 0.000 0.551 147 E N -0.006 120.123 120.200 -0.118 0.000 2.110 147 E HA -0.076 4.274 4.350 0.000 0.000 0.193 147 E C 2.456 179.027 176.600 -0.048 0.000 0.988 147 E CA 0.600 56.966 56.400 -0.057 0.000 0.804 147 E CB -0.148 29.521 29.700 -0.052 0.000 0.745 147 E HN 0.517 nan 8.360 nan 0.000 0.458 148 I N 0.352 120.844 120.570 -0.130 0.000 2.202 148 I HA -0.250 3.920 4.170 0.000 0.000 0.242 148 I C 1.826 178.021 176.117 0.131 0.000 1.091 148 I CA 0.864 62.141 61.300 -0.038 0.000 1.368 148 I CB -0.202 37.753 38.000 -0.075 0.000 1.058 148 I HN 0.053 nan 8.210 nan 0.000 0.410 149 F N 0.279 120.299 119.950 0.116 0.000 2.134 149 F HA -0.217 4.310 4.527 0.000 0.000 0.299 149 F C 2.296 178.135 175.800 0.065 0.000 1.097 149 F CA 0.935 58.991 58.000 0.094 0.000 1.264 149 F CB -1.392 37.652 39.000 0.073 0.000 1.001 149 F HN 0.033 nan 8.300 nan 0.000 0.479 150 L N 0.519 121.875 121.223 0.223 0.000 2.012 150 L HA -0.192 4.148 4.340 0.000 0.000 0.210 150 L C 2.480 179.420 176.870 0.117 0.000 1.073 150 L CA 1.796 56.716 54.840 0.134 0.000 0.748 150 L CB -0.565 41.546 42.059 0.086 0.000 0.891 150 L HN -0.095 nan 8.230 nan 0.000 0.431 151 R N 0.028 120.596 120.500 0.113 0.000 2.092 151 R HA -0.089 4.252 4.340 0.000 0.000 0.231 151 R C 2.078 178.458 176.300 0.134 0.000 1.119 151 R CA 1.688 57.853 56.100 0.108 0.000 0.970 151 R CB -1.513 28.845 30.300 0.095 0.000 0.864 151 R HN 0.596 nan 8.270 nan 0.000 0.440 152 N N -0.379 118.424 118.700 0.172 0.000 2.120 152 N HA -0.126 4.614 4.740 0.000 0.000 0.188 152 N C 1.439 177.033 175.510 0.140 0.000 1.024 152 N CA 1.896 55.054 53.050 0.179 0.000 0.852 152 N CB -0.125 38.495 38.487 0.222 0.000 1.003 152 N HN 0.167 nan 8.380 nan 0.000 0.424 153 T N 1.150 115.776 114.554 0.121 0.000 2.746 153 T HA -0.042 4.308 4.350 0.000 0.000 0.267 153 T C 1.928 176.670 174.700 0.070 0.000 1.039 153 T CA 0.783 62.930 62.100 0.079 0.000 1.142 153 T CB -0.251 68.653 68.868 0.060 0.000 0.866 153 T HN 0.145 nan 8.240 nan 0.000 0.444 154 L N 0.703 121.972 121.223 0.077 0.000 2.141 154 L HA 0.015 4.355 4.340 0.000 0.000 0.209 154 L C 2.850 179.766 176.870 0.078 0.000 1.094 154 L CA 1.005 55.885 54.840 0.068 0.000 0.763 154 L CB -0.522 41.577 42.059 0.067 0.000 0.908 154 L HN 0.228 nan 8.230 nan 0.000 0.437 155 A N -1.256 121.625 122.820 0.102 0.000 2.167 155 A HA -0.024 4.296 4.320 0.000 0.000 0.214 155 A C 1.431 179.105 177.584 0.150 0.000 1.151 155 A CA 0.208 52.321 52.037 0.126 0.000 0.735 155 A CB -0.213 18.874 19.000 0.144 0.000 0.802 155 A HN 0.246 nan 8.150 nan 0.000 0.467 156 S N -0.188 115.587 115.700 0.124 0.000 2.498 156 S HA 0.408 4.878 4.470 0.000 0.000 0.281 156 S C 1.342 175.987 174.600 0.075 0.000 1.265 156 S CA 0.666 58.945 58.200 0.133 0.000 1.071 156 S CB -0.118 63.135 63.200 0.088 0.000 0.894 156 S HN 1.734 nan 8.310 nan 0.000 0.491 157 G N 3.051 111.905 108.800 0.091 0.000 2.162 157 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 157 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 157 G C 0.537 175.238 174.900 -0.333 0.000 0.976 157 G CA 0.435 45.358 45.100 -0.295 0.000 0.655 157 G HN 0.792 nan 8.290 nan 0.000 0.533 158 V N -0.665 119.289 119.914 0.067 0.000 2.743 158 V HA 0.419 4.539 4.120 0.000 0.000 0.237 158 V C 1.313 177.618 176.094 0.351 0.000 1.113 158 V CA 1.404 63.777 62.300 0.122 0.000 1.141 158 V CB 0.762 32.643 31.823 0.096 0.000 0.873 158 V HN 1.137 nan 8.190 nan 0.000 0.486 159 V N -1.977 118.166 119.914 0.382 0.000 2.735 159 V HA 0.694 4.814 4.120 0.000 0.000 0.310 159 V C -3.128 173.103 176.094 0.229 0.000 1.061 159 V CA -2.792 59.686 62.300 0.297 0.000 0.913 159 V CB 1.629 33.551 31.823 0.166 0.000 1.005 159 V HN 0.148 nan 8.190 nan 0.000 0.428 160 P HA 0.323 nan 4.420 nan 0.000 0.268 160 P C -1.034 176.321 177.300 0.091 0.000 1.205 160 P CA 0.204 63.245 63.100 -0.098 0.000 0.771 160 P CB 0.260 31.837 31.700 -0.205 0.000 0.858 161 Q N 2.180 122.077 119.800 0.162 0.000 2.310 161 Q HA 0.577 4.917 4.340 0.000 0.000 0.270 161 Q C -0.712 175.374 176.000 0.143 0.000 1.025 161 Q CA -0.410 55.480 55.803 0.146 0.000 0.772 161 Q CB 1.801 30.640 28.738 0.168 0.000 1.253 161 Q HN 0.400 nan 8.270 nan 0.000 0.450 162 I N 1.405 122.037 120.570 0.103 0.000 2.433 162 I HA 0.421 4.592 4.170 0.000 0.000 0.292 162 I C -0.312 175.834 176.117 0.048 0.000 1.001 162 I CA -0.558 60.808 61.300 0.109 0.000 1.119 162 I CB 2.324 40.368 38.000 0.074 0.000 1.289 162 I HN 0.434 nan 8.210 nan 0.000 0.438 163 T N 5.170 119.772 114.554 0.080 0.000 2.823 163 T HA 0.516 4.866 4.350 0.000 0.000 0.279 163 T C -0.451 174.272 174.700 0.039 0.000 0.998 163 T CA -0.463 61.660 62.100 0.037 0.000 0.994 163 T CB 1.925 70.846 68.868 0.089 0.000 0.960 163 T HN 0.169 nan 8.240 nan 0.000 0.448 164 V N 4.861 124.764 119.914 -0.018 0.000 2.384 164 V HA 0.411 4.531 4.120 0.000 0.000 0.287 164 V C -0.302 175.790 176.094 -0.002 0.000 1.020 164 V CA -0.943 61.353 62.300 -0.007 0.000 0.850 164 V CB 1.373 33.170 31.823 -0.043 0.000 0.987 164 V HN 0.721 nan 8.190 nan 0.000 0.436 165 I N 4.479 125.055 120.570 0.010 0.000 2.291 165 I HA 0.409 4.579 4.170 0.000 0.000 0.290 165 I C 0.890 176.993 176.117 -0.024 0.000 1.050 165 I CA 0.041 61.337 61.300 -0.007 0.000 1.245 165 I CB 0.812 38.800 38.000 -0.021 0.000 1.405 165 I HN 0.720 nan 8.210 nan 0.000 0.478 166 A N 4.531 127.329 122.820 -0.037 0.000 2.594 166 A HA 0.735 5.055 4.320 0.000 0.000 0.287 166 A C 0.801 178.322 177.584 -0.104 0.000 1.227 166 A CA 0.258 52.258 52.037 -0.062 0.000 0.952 166 A CB 0.188 19.151 19.000 -0.062 0.000 1.161 166 A HN 0.833 nan 8.150 nan 0.000 0.524 167 G N -0.667 108.066 108.800 -0.112 0.000 2.450 167 G HA2 0.477 4.438 3.960 0.000 0.000 0.273 167 G HA3 0.477 4.438 3.960 0.000 0.000 0.273 167 G C -3.499 171.307 174.900 -0.156 0.000 1.221 167 G CA -0.580 44.406 45.100 -0.191 0.000 0.900 167 G HN -0.053 nan 8.290 nan 0.000 0.483 168 P HA 0.442 nan 4.420 nan 0.000 0.272 168 P C -0.619 176.618 177.300 -0.105 0.000 1.230 168 P CA -0.175 62.842 63.100 -0.138 0.000 0.788 168 P CB 1.299 32.976 31.700 -0.038 0.000 0.949 169 C N 2.379 121.549 119.300 -0.216 0.000 2.892 169 C HA 0.767 5.227 4.460 0.000 0.000 0.360 169 C C -0.817 173.987 174.990 -0.311 0.000 1.054 169 C CA 0.049 58.968 59.018 -0.166 0.000 1.326 169 C CB -0.743 26.914 27.740 -0.139 0.000 1.806 169 C HN 0.688 nan 8.230 nan 0.000 0.490 170 A N 4.372 127.071 122.820 -0.201 0.000 2.454 170 A HA 0.974 5.294 4.320 0.000 0.000 0.302 170 A C 0.636 178.169 177.584 -0.084 0.000 1.079 170 A CA 0.641 52.560 52.037 -0.196 0.000 0.731 170 A CB 1.013 19.956 19.000 -0.094 0.000 1.299 170 A HN 2.729 nan 8.150 nan 0.000 0.413 171 G N 0.705 109.477 108.800 -0.045 0.000 2.574 171 G HA2 0.021 3.981 3.960 0.000 0.000 0.286 171 G HA3 0.021 3.981 3.960 0.000 0.000 0.286 171 G C 1.310 176.082 174.900 -0.212 0.000 1.212 171 G CA 0.910 45.970 45.100 -0.068 0.000 0.979 171 G HN 2.140 nan 8.290 nan 0.000 0.557 172 G N 0.154 108.801 108.800 -0.255 0.000 2.470 172 G HA2 0.267 4.227 3.960 0.000 0.000 0.220 172 G HA3 0.267 4.227 3.960 0.000 0.000 0.220 172 G C 2.072 176.615 174.900 -0.596 0.000 1.121 172 G CA 2.518 47.371 45.100 -0.411 0.000 0.766 172 G HN 1.924 nan 8.290 nan 0.000 0.553 173 A N 0.673 123.175 122.820 -0.530 0.000 2.084 173 A HA -0.006 4.314 4.320 0.000 0.000 0.221 173 A C 2.627 180.168 177.584 -0.072 0.000 1.161 173 A CA 2.146 54.108 52.037 -0.126 0.000 0.653 173 A CB -0.564 18.478 19.000 0.070 0.000 0.802 173 A HN 0.942 nan 8.150 nan 0.000 0.457 174 V N -4.576 115.178 119.914 -0.266 0.000 2.667 174 V HA -0.139 3.981 4.120 0.000 0.000 0.252 174 V C 2.089 178.017 176.094 -0.277 0.000 1.065 174 V CA 1.466 63.574 62.300 -0.321 0.000 1.083 174 V CB -1.233 30.302 31.823 -0.479 0.000 0.692 174 V HN 0.475 nan 8.190 nan 0.000 0.468 175 Y N 1.129 121.322 120.300 -0.179 0.000 2.457 175 Y HA 0.106 4.656 4.550 0.000 0.000 0.292 175 Y C 3.061 178.805 175.900 -0.260 0.000 1.125 175 Y CA 0.867 58.734 58.100 -0.388 0.000 1.254 175 Y CB -0.643 37.254 38.460 -0.938 0.000 1.012 175 Y HN 0.372 nan 8.280 nan 0.000 0.555 176 S N 0.267 116.112 115.700 0.242 0.000 2.345 176 S HA -0.085 4.385 4.470 0.000 0.000 0.220 176 S C -0.476 174.255 174.600 0.218 0.000 1.031 176 S CA 1.186 59.603 58.200 0.361 0.000 0.996 176 S CB -1.122 62.389 63.200 0.518 0.000 0.882 176 S HN 0.159 nan 8.310 nan 0.000 0.445 177 P HA -0.079 nan 4.420 nan 0.000 0.216 177 P C 1.433 178.781 177.300 0.080 0.000 1.154 177 P CA 1.825 64.994 63.100 0.114 0.000 0.865 177 P CB -0.346 31.387 31.700 0.054 0.000 0.789 178 A N -0.987 121.861 122.820 0.047 0.000 1.972 178 A HA -0.125 4.195 4.320 0.000 0.000 0.219 178 A C 2.123 179.733 177.584 0.045 0.000 1.169 178 A CA 1.309 53.368 52.037 0.037 0.000 0.635 178 A CB -1.526 17.506 19.000 0.053 0.000 0.810 178 A HN 0.167 nan 8.150 nan 0.000 0.446 179 L N 0.296 121.553 121.223 0.056 0.000 2.492 179 L HA 0.027 4.367 4.340 0.000 0.000 0.223 179 L C 1.565 178.490 176.870 0.092 0.000 1.132 179 L CA 0.542 55.418 54.840 0.060 0.000 0.850 179 L CB -0.531 41.570 42.059 0.070 0.000 0.966 179 L HN 0.531 nan 8.230 nan 0.000 0.454 180 T N -4.545 110.071 114.554 0.103 0.000 2.788 180 T HA 0.076 4.426 4.350 0.000 0.000 0.280 180 T C 0.770 175.486 174.700 0.025 0.000 0.984 180 T CA -0.624 61.538 62.100 0.104 0.000 0.972 180 T CB 1.154 70.098 68.868 0.127 0.000 1.039 180 T HN -0.036 nan 8.240 nan 0.000 0.530 181 D N -0.490 119.895 120.400 -0.024 0.000 2.213 181 D HA 0.154 4.794 4.640 0.000 0.000 0.205 181 D C -0.238 175.517 176.300 -0.909 0.000 0.961 181 D CA 1.072 54.861 54.000 -0.351 0.000 0.853 181 D CB 0.036 40.691 40.800 -0.241 0.000 0.967 181 D HN 0.471 nan 8.370 nan 0.000 0.496 182 F N -0.032 119.811 119.950 -0.179 0.000 2.596 182 F HA 0.429 4.956 4.527 0.000 0.000 0.311 182 F C -0.384 175.462 175.800 0.077 0.000 1.116 182 F CA -0.848 56.994 58.000 -0.262 0.000 0.957 182 F CB 1.906 40.861 39.000 -0.076 0.000 1.250 182 F HN -0.358 nan 8.300 nan 0.000 0.444 183 I N 3.964 124.828 120.570 0.490 0.000 2.389 183 I HA 0.515 4.685 4.170 0.000 0.000 0.288 183 I C -0.489 175.856 176.117 0.380 0.000 0.999 183 I CA -0.860 60.646 61.300 0.344 0.000 1.129 183 I CB 1.472 39.609 38.000 0.228 0.000 1.288 183 I HN 0.272 nan 8.210 nan 0.000 0.444 187 D N 4.589 124.979 120.400 -0.016 0.000 2.533 187 D HA 0.306 4.946 4.640 0.000 0.000 0.236 187 D C 0.984 177.264 176.300 -0.034 0.000 1.137 187 D CA 1.381 55.364 54.000 -0.029 0.000 0.867 187 D CB 0.733 41.513 40.800 -0.034 0.000 1.170 187 D HN 0.612 nan 8.370 nan 0.000 0.474 188 Q N 1.043 120.822 119.800 -0.035 0.000 4.152 188 Q HA -0.248 4.092 4.340 0.000 0.000 0.221 188 Q C 1.567 177.543 176.000 -0.039 0.000 2.114 188 Q CA 2.439 58.222 55.803 -0.035 0.000 0.736 188 Q CB -2.190 26.528 28.738 -0.034 0.000 0.635 188 Q HN 0.726 nan 8.270 nan 0.000 0.862 189 T N -2.110 112.413 114.554 -0.051 0.000 3.040 189 T HA 0.579 4.929 4.350 0.000 0.000 0.252 189 T C 0.828 175.476 174.700 -0.087 0.000 1.064 189 T CA 0.617 62.670 62.100 -0.077 0.000 1.110 189 T CB 0.124 68.937 68.868 -0.090 0.000 0.921 189 T HN 0.554 nan 8.240 nan 0.000 0.480 190 A N 1.516 124.299 122.820 -0.061 0.000 2.363 190 A HA 0.761 5.081 4.320 0.000 0.000 0.270 190 A C 0.206 177.770 177.584 -0.033 0.000 1.121 190 A CA -0.643 51.361 52.037 -0.056 0.000 0.800 190 A CB 0.315 19.296 19.000 -0.031 0.000 1.052 190 A HN 0.550 nan 8.150 nan 0.000 0.493 194 I N 0.274 120.919 120.570 0.125 0.000 2.163 194 I HA -0.057 4.113 4.170 0.000 0.000 0.240 194 I C 0.654 176.856 176.117 0.142 0.000 1.081 194 I CA 1.601 62.915 61.300 0.023 0.000 1.353 194 I CB -0.238 37.738 38.000 -0.041 0.000 1.054 194 I HN 0.674 nan 8.210 nan 0.000 0.407 195 T N 0.865 115.504 114.554 0.141 0.000 2.823 195 T HA 0.541 4.891 4.350 0.000 0.000 0.279 195 T C 0.106 174.756 174.700 -0.083 0.000 0.998 195 T CA -0.547 61.590 62.100 0.062 0.000 0.994 195 T CB 1.967 70.837 68.868 0.003 0.000 0.960 195 T HN 0.317 nan 8.240 nan 0.000 0.448 196 G N 1.947 110.647 108.800 -0.168 0.000 2.522 196 G HA2 0.459 4.419 3.960 0.000 0.000 0.304 196 G HA3 0.459 4.419 3.960 0.000 0.000 0.304 196 G C -1.727 172.942 174.900 -0.386 0.000 1.210 196 G CA -1.700 43.053 45.100 -0.578 0.000 0.960 196 G HN 0.384 nan 8.290 nan 0.000 0.497 197 P HA -0.140 nan 4.420 nan 0.000 0.216 197 P C 1.586 178.804 177.300 -0.137 0.000 1.153 197 P CA 1.046 64.005 63.100 -0.236 0.000 0.858 197 P CB 0.227 31.805 31.700 -0.204 0.000 0.789 198 N N -0.839 117.796 118.700 -0.107 0.000 2.142 198 N HA -0.084 4.656 4.740 0.000 0.000 0.186 198 N C 1.782 177.259 175.510 -0.055 0.000 1.023 198 N CA 0.990 54.001 53.050 -0.064 0.000 0.852 198 N CB -1.118 37.344 38.487 -0.042 0.000 0.998 198 N HN 0.027 nan 8.380 nan 0.000 0.424 199 V N 1.959 121.838 119.914 -0.059 0.000 2.295 199 V HA -0.157 3.963 4.120 0.000 0.000 0.246 199 V C 2.350 178.414 176.094 -0.050 0.000 1.049 199 V CA 1.131 63.405 62.300 -0.044 0.000 1.024 199 V CB -0.422 31.381 31.823 -0.033 0.000 0.648 199 V HN 0.182 nan 8.190 nan 0.000 0.447 200 I N 0.121 120.647 120.570 -0.074 0.000 2.163 200 I HA -0.301 3.869 4.170 0.000 0.000 0.243 200 I C 2.604 178.689 176.117 -0.054 0.000 1.085 200 I CA 2.009 63.268 61.300 -0.067 0.000 1.347 200 I CB -0.380 37.563 38.000 -0.094 0.000 1.044 200 I HN 0.277 nan 8.210 nan 0.000 0.408 201 K N 1.697 122.062 120.400 -0.059 0.000 2.032 201 K HA -0.174 4.146 4.320 0.000 0.000 0.209 201 K C 1.987 178.567 176.600 -0.034 0.000 1.048 201 K CA 1.961 58.220 56.287 -0.046 0.000 0.927 201 K CB -0.445 32.026 32.500 -0.048 0.000 0.712 201 K HN 0.288 nan 8.250 nan 0.000 0.441 202 A N -0.245 122.556 122.820 -0.033 0.000 2.015 202 A HA -0.031 4.289 4.320 0.000 0.000 0.219 202 A C 2.147 179.719 177.584 -0.021 0.000 1.163 202 A CA 1.692 53.715 52.037 -0.024 0.000 0.646 202 A CB -0.229 18.758 19.000 -0.022 0.000 0.806 202 A HN 0.168 nan 8.150 nan 0.000 0.448 203 V N -1.087 118.813 119.914 -0.023 0.000 2.788 203 V HA -0.036 4.084 4.120 0.000 0.000 0.241 203 V C 2.454 178.537 176.094 -0.018 0.000 1.083 203 V CA 1.928 64.217 62.300 -0.018 0.000 1.103 203 V CB 0.066 31.879 31.823 -0.016 0.000 0.800 203 V HN 0.741 nan 8.190 nan 0.000 0.476 204 T N -3.324 111.216 114.554 -0.022 0.000 3.010 204 T HA 0.324 4.674 4.350 0.000 0.000 0.257 204 T C 1.576 176.263 174.700 -0.022 0.000 1.020 204 T CA 1.038 63.126 62.100 -0.020 0.000 0.938 204 T CB 0.898 69.753 68.868 -0.022 0.000 1.049 204 T HN 0.897 nan 8.240 nan 0.000 0.522 205 G N 1.555 110.340 108.800 -0.024 0.000 2.189 205 G HA2 -0.262 3.698 3.960 0.000 0.000 0.267 205 G HA3 -0.262 3.698 3.960 0.000 0.000 0.267 205 G C -0.210 174.673 174.900 -0.028 0.000 0.975 205 G CA 0.269 45.355 45.100 -0.024 0.000 0.644 205 G HN 0.681 nan 8.290 nan 0.000 0.537 206 E N 1.180 121.360 120.200 -0.033 0.000 2.290 206 E HA 0.436 4.786 4.350 0.000 0.000 0.277 206 E C -0.226 176.347 176.600 -0.045 0.000 1.035 206 E CA -0.113 56.265 56.400 -0.037 0.000 0.873 206 E CB 0.804 30.480 29.700 -0.040 0.000 1.029 206 E HN 0.219 nan 8.360 nan 0.000 0.419 207 E N 2.817 122.993 120.200 -0.042 0.000 2.200 207 E HA 0.460 4.810 4.350 0.000 0.000 0.283 207 E C -0.448 176.121 176.600 -0.052 0.000 1.015 207 E CA -0.341 56.032 56.400 -0.045 0.000 0.819 207 E CB 1.262 30.941 29.700 -0.036 0.000 1.081 207 E HN 0.431 nan 8.360 nan 0.000 0.397 208 I N 1.319 121.850 120.570 -0.065 0.000 2.842 208 I HA 0.370 4.540 4.170 0.000 0.000 0.297 208 I C -0.145 175.925 176.117 -0.078 0.000 1.380 208 I CA -0.439 60.819 61.300 -0.070 0.000 1.018 208 I CB 2.153 40.103 38.000 -0.082 0.000 1.311 208 I HN 0.688 nan 8.210 nan 0.000 0.439 209 S N 4.548 120.211 115.700 -0.062 0.000 2.632 209 S HA 0.291 4.761 4.470 0.000 0.000 0.267 209 S C 0.557 175.123 174.600 -0.056 0.000 1.276 209 S CA -0.352 57.818 58.200 -0.050 0.000 0.998 209 S CB 1.600 64.782 63.200 -0.030 0.000 0.953 209 S HN 0.783 nan 8.310 nan 0.000 0.547 210 Q N -0.080 119.708 119.800 -0.020 0.000 2.167 210 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 210 Q C 1.887 177.948 176.000 0.102 0.000 0.970 210 Q CA 1.535 57.370 55.803 0.053 0.000 0.855 210 Q CB -0.189 28.652 28.738 0.173 0.000 0.911 210 Q HN 0.889 nan 8.270 nan 0.000 0.438 211 E N 1.269 121.494 120.200 0.042 0.000 2.046 211 E HA -0.168 4.182 4.350 0.000 0.000 0.190 211 E C 1.155 177.746 176.600 -0.015 0.000 0.982 211 E CA 1.396 57.807 56.400 0.019 0.000 0.800 211 E CB 0.006 29.704 29.700 -0.003 0.000 0.756 211 E HN 0.199 nan 8.360 nan 0.000 0.449 212 D N -0.244 120.137 120.400 -0.031 0.000 2.269 212 D HA -0.093 4.547 4.640 0.000 0.000 0.208 212 D C 1.766 178.025 176.300 -0.068 0.000 0.963 212 D CA 0.421 54.389 54.000 -0.053 0.000 0.864 212 D CB -0.052 40.718 40.800 -0.051 0.000 0.936 212 D HN 0.212 nan 8.370 nan 0.000 0.505 213 L N -0.225 120.966 121.223 -0.054 0.000 2.049 213 L HA 0.172 4.512 4.340 0.000 0.000 0.203 213 L C 1.574 178.423 176.870 -0.035 0.000 1.074 213 L CA 1.766 56.569 54.840 -0.061 0.000 0.749 213 L CB -0.169 41.814 42.059 -0.127 0.000 0.907 213 L HN 0.057 nan 8.230 nan 0.000 0.439 214 G N -1.303 107.539 108.800 0.070 0.000 5.129 214 G HA2 0.353 4.313 3.960 0.000 0.000 0.253 214 G HA3 0.353 4.313 3.960 0.000 0.000 0.253 214 G C 0.484 175.438 174.900 0.090 0.000 0.912 214 G CA 0.079 45.227 45.100 0.080 0.000 0.729 214 G HN 0.616 nan 8.290 nan 0.000 0.373 215 G N 0.378 109.182 108.800 0.006 0.000 2.750 215 G HA2 0.537 4.497 3.960 0.000 0.000 0.250 215 G HA3 0.537 4.497 3.960 0.000 0.000 0.250 215 G C 0.911 175.814 174.900 0.005 0.000 1.230 215 G CA 0.360 45.465 45.100 0.008 0.000 0.883 215 G HN 0.821 nan 8.290 nan 0.000 0.573 219 H N 0.915 119.947 119.070 -0.064 0.000 2.495 219 H HA 0.125 4.681 4.556 0.000 0.000 0.287 219 H C 1.884 177.123 175.328 -0.149 0.000 1.033 219 H CA 1.246 57.230 56.048 -0.108 0.000 1.307 219 H CB 0.098 29.802 29.762 -0.097 0.000 1.401 219 H HN 0.419 nan 8.280 nan 0.000 0.555 220 N N 0.464 119.164 118.700 -0.001 0.000 2.376 220 N HA -0.095 4.645 4.740 0.000 0.000 0.177 220 N C 1.845 177.410 175.510 0.093 0.000 1.024 220 N CA 0.510 53.569 53.050 0.015 0.000 0.893 220 N CB 0.483 39.011 38.487 0.069 0.000 0.980 220 N HN 0.513 nan 8.380 nan 0.000 0.439 221 Q N 0.269 120.114 119.800 0.074 0.000 2.481 221 Q HA 0.089 4.429 4.340 0.000 0.000 0.219 221 Q C 1.185 177.327 176.000 0.238 0.000 0.920 221 Q CA 0.322 56.221 55.803 0.159 0.000 0.915 221 Q CB 0.558 29.320 28.738 0.041 0.000 1.057 221 Q HN 0.060 nan 8.270 nan 0.000 0.581 222 K N -0.091 120.375 120.400 0.111 0.000 2.172 222 K HA 0.058 4.378 4.320 0.000 0.000 0.203 222 K C 2.153 178.831 176.600 0.130 0.000 1.040 222 K CA 1.063 57.422 56.287 0.120 0.000 0.974 222 K CB 0.138 32.645 32.500 0.012 0.000 0.857 222 K HN 0.124 nan 8.250 nan 0.000 0.464 223 S N -0.079 115.611 115.700 -0.017 0.000 2.436 223 S HA 0.036 4.507 4.470 0.000 0.000 0.228 223 S C 1.620 176.041 174.600 -0.298 0.000 1.014 223 S CA 0.780 58.952 58.200 -0.046 0.000 0.950 223 S CB -0.085 63.154 63.200 0.064 0.000 0.784 223 S HN 0.461 nan 8.310 nan 0.000 0.504 224 G N 1.685 110.046 108.800 -0.732 0.000 2.153 224 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 224 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 224 G C 0.700 175.167 174.900 -0.722 0.000 0.994 224 G CA 0.463 44.677 45.100 -1.476 0.000 0.698 224 G HN 0.522 nan 8.290 nan 0.000 0.521 225 N N 0.351 118.816 118.700 -0.391 0.000 2.300 225 N HA 0.260 5.000 4.740 0.000 0.000 0.179 225 N C 1.338 176.641 175.510 -0.345 0.000 1.016 225 N CA 1.285 54.166 53.050 -0.282 0.000 0.876 225 N CB -0.009 38.357 38.487 -0.201 0.000 0.979 225 N HN 0.930 nan 8.380 nan 0.000 0.432 226 A N -0.669 121.955 122.820 -0.326 0.000 2.311 226 A HA 0.578 4.898 4.320 0.000 0.000 0.334 226 A C -0.200 177.122 177.584 -0.436 0.000 1.139 226 A CA -0.423 51.462 52.037 -0.254 0.000 0.830 226 A CB 0.673 19.651 19.000 -0.037 0.000 1.234 226 A HN 0.252 nan 8.150 nan 0.000 0.483 227 H N -0.848 118.160 119.070 -0.104 0.000 3.017 227 H HA 0.415 4.971 4.556 0.000 0.000 0.255 227 H C -1.087 173.799 175.328 -0.737 0.000 0.990 227 H CA 0.474 56.294 56.048 -0.380 0.000 1.205 227 H CB 0.539 30.109 29.762 -0.321 0.000 1.460 227 H HN 0.485 nan 8.280 nan 0.000 0.478 228 F N 0.217 120.244 119.950 0.128 0.000 2.631 228 F HA 0.390 4.917 4.527 0.000 0.000 0.308 228 F C -1.276 174.574 175.800 0.083 0.000 1.097 228 F CA -1.194 56.844 58.000 0.062 0.000 0.952 228 F CB 2.144 41.157 39.000 0.022 0.000 1.307 228 F HN -0.229 nan 8.300 nan 0.000 0.450 229 L N 2.529 123.934 121.223 0.304 0.000 2.343 229 L HA 0.901 5.241 4.340 0.000 0.000 0.278 229 L C -0.886 176.069 176.870 0.142 0.000 0.996 229 L CA -0.548 54.403 54.840 0.184 0.000 0.831 229 L CB 1.023 43.166 42.059 0.139 0.000 1.232 229 L HN 0.687 nan 8.230 nan 0.000 0.413 230 A N 3.275 126.146 122.820 0.085 0.000 2.317 230 A HA 0.486 4.806 4.320 0.000 0.000 0.327 230 A C 0.472 178.069 177.584 0.021 0.000 1.178 230 A CA -0.529 51.536 52.037 0.047 0.000 0.817 230 A CB 0.476 19.489 19.000 0.023 0.000 1.189 230 A HN 0.790 nan 8.150 nan 0.000 0.489 231 D N 0.649 121.058 120.400 0.014 0.000 2.178 231 D HA -0.060 4.581 4.640 0.000 0.000 0.201 231 D C 0.316 176.608 176.300 -0.014 0.000 0.980 231 D CA 2.073 56.072 54.000 -0.002 0.000 0.842 231 D CB 0.033 40.833 40.800 -0.000 0.000 0.948 231 D HN 0.800 nan 8.370 nan 0.000 0.472 232 N N -1.543 117.148 118.700 -0.016 0.000 3.106 232 N HA 0.066 4.806 4.740 0.000 0.000 0.253 232 N C -0.221 175.269 175.510 -0.033 0.000 1.506 232 N CA -0.582 52.452 53.050 -0.027 0.000 0.876 232 N CB 0.657 39.126 38.487 -0.029 0.000 1.452 232 N HN -0.450 nan 8.380 nan 0.000 0.542 233 D N -0.037 120.337 120.400 -0.043 0.000 2.117 233 D HA -0.115 4.525 4.640 0.000 0.000 0.197 233 D C 1.049 177.318 176.300 -0.052 0.000 0.987 233 D CA 1.311 55.279 54.000 -0.052 0.000 0.829 233 D CB -0.049 40.712 40.800 -0.064 0.000 0.961 233 D HN 0.609 nan 8.370 nan 0.000 0.460 234 E N 0.657 120.828 120.200 -0.048 0.000 2.065 234 E HA -0.224 4.126 4.350 0.000 0.000 0.201 234 E C 2.021 178.596 176.600 -0.042 0.000 1.016 234 E CA 1.165 57.537 56.400 -0.046 0.000 0.818 234 E CB -0.061 29.615 29.700 -0.040 0.000 0.749 234 E HN 0.263 nan 8.360 nan 0.000 0.453 235 K N 0.526 120.907 120.400 -0.032 0.000 2.147 235 K HA -0.034 4.286 4.320 0.000 0.000 0.205 235 K C 1.148 177.729 176.600 -0.032 0.000 1.049 235 K CA 0.617 56.889 56.287 -0.024 0.000 0.936 235 K CB -0.083 32.411 32.500 -0.009 0.000 0.722 235 K HN 0.049 nan 8.250 nan 0.000 0.446 239 L N 2.160 123.334 121.223 -0.081 0.000 2.056 239 L HA 0.110 4.450 4.340 0.000 0.000 0.207 239 L C 2.355 179.113 176.870 -0.186 0.000 1.078 239 L CA 1.682 56.465 54.840 -0.096 0.000 0.749 239 L CB -0.229 41.758 42.059 -0.120 0.000 0.901 239 L HN 0.351 nan 8.230 nan 0.000 0.433 240 V N -0.095 119.715 119.914 -0.175 0.000 2.343 240 V HA -0.291 3.829 4.120 0.000 0.000 0.247 240 V C 2.596 178.579 176.094 -0.184 0.000 1.051 240 V CA 1.872 64.065 62.300 -0.179 0.000 1.036 240 V CB -0.681 31.065 31.823 -0.129 0.000 0.654 240 V HN 0.445 nan 8.190 nan 0.000 0.451 241 R N -0.259 120.144 120.500 -0.161 0.000 2.091 241 R HA -0.155 4.185 4.340 0.000 0.000 0.238 241 R C 2.391 178.552 176.300 -0.231 0.000 1.136 241 R CA 1.992 57.994 56.100 -0.165 0.000 0.959 241 R CB -0.806 29.415 30.300 -0.132 0.000 0.856 241 R HN 0.499 nan 8.270 nan 0.000 0.437 242 T N 1.807 116.197 114.554 -0.273 0.000 2.777 242 T HA -0.112 4.238 4.350 0.000 0.000 0.266 242 T C 1.723 176.079 174.700 -0.572 0.000 1.040 242 T CA 0.972 62.821 62.100 -0.419 0.000 1.141 242 T CB -0.233 68.387 68.868 -0.412 0.000 0.868 242 T HN 0.066 nan 8.240 nan 0.000 0.444 243 L N 1.274 122.162 121.223 -0.559 0.000 2.012 243 L HA -0.002 4.338 4.340 0.000 0.000 0.210 243 L C 2.135 178.789 176.870 -0.361 0.000 1.073 243 L CA 1.659 56.200 54.840 -0.499 0.000 0.748 243 L CB -0.940 40.886 42.059 -0.388 0.000 0.891 243 L HN 0.257 nan 8.230 nan 0.000 0.431 244 L N -0.438 120.619 121.223 -0.277 0.000 2.191 244 L HA -0.183 4.157 4.340 0.000 0.000 0.212 244 L C 2.616 179.357 176.870 -0.215 0.000 1.103 244 L CA 1.296 56.013 54.840 -0.204 0.000 0.769 244 L CB -0.743 41.225 42.059 -0.151 0.000 0.908 244 L HN 0.551 nan 8.230 nan 0.000 0.438 245 S N -1.140 114.384 115.700 -0.293 0.000 2.469 245 S HA -0.201 4.269 4.470 0.000 0.000 0.238 245 S C 1.678 176.038 174.600 -0.399 0.000 0.998 245 S CA 0.907 58.899 58.200 -0.347 0.000 0.957 245 S CB -0.502 62.430 63.200 -0.447 0.000 0.764 245 S HN 0.451 nan 8.310 nan 0.000 0.514 246 Y N 1.183 121.287 120.300 -0.327 0.000 2.510 246 Y HA 0.481 5.032 4.550 0.000 0.000 0.273 246 Y C 0.940 176.712 175.900 -0.213 0.000 1.119 246 Y CA -0.259 57.658 58.100 -0.306 0.000 1.286 246 Y CB 0.128 38.227 38.460 -0.602 0.000 1.061 246 Y HN 0.211 nan 8.280 nan 0.000 0.542 247 L N 2.249 123.427 121.223 -0.076 0.000 2.334 247 L HA 0.400 4.740 4.340 0.000 0.000 0.275 247 L C -2.222 174.635 176.870 -0.022 0.000 1.036 247 L CA -2.286 52.537 54.840 -0.029 0.000 0.807 247 L CB 1.378 43.404 42.059 -0.056 0.000 1.231 247 L HN -0.203 nan 8.230 nan 0.000 0.438 248 P HA 0.148 nan 4.420 nan 0.000 0.274 248 P C -0.000 177.297 177.300 -0.005 0.000 1.256 248 P CA -0.419 62.696 63.100 0.025 0.000 0.795 248 P CB 0.992 32.747 31.700 0.091 0.000 1.038 249 S N -0.253 115.459 115.700 0.020 0.000 2.428 249 S HA -0.056 4.414 4.470 0.000 0.000 0.230 249 S C 0.841 175.476 174.600 0.058 0.000 1.014 249 S CA 1.143 59.356 58.200 0.022 0.000 0.957 249 S CB -0.659 62.558 63.200 0.028 0.000 0.784 249 S HN 0.760 nan 8.310 nan 0.000 0.499 250 N N -0.285 118.485 118.700 0.116 0.000 3.179 250 N HA 0.173 4.913 4.740 0.000 0.000 0.250 250 N C -0.489 175.193 175.510 0.287 0.000 1.507 250 N CA -0.622 52.557 53.050 0.216 0.000 0.883 250 N CB 0.035 38.608 38.487 0.143 0.000 1.435 250 N HN -0.082 nan 8.380 nan 0.000 0.532 251 N N -1.118 117.736 118.700 0.257 0.000 2.571 251 N HA 0.039 4.779 4.740 0.000 0.000 0.189 251 N C 0.458 175.987 175.510 0.032 0.000 1.154 251 N CA 0.809 53.901 53.050 0.069 0.000 0.907 251 N CB -0.268 38.101 38.487 -0.195 0.000 0.977 251 N HN 0.667 nan 8.380 nan 0.000 0.449 252 A N -0.796 122.058 122.820 0.057 0.000 2.423 252 A HA 0.244 4.564 4.320 0.000 0.000 0.246 252 A C 0.108 177.717 177.584 0.042 0.000 1.278 252 A CA -0.330 51.728 52.037 0.036 0.000 0.903 252 A CB 0.034 19.055 19.000 0.035 0.000 0.997 252 A HN 0.314 nan 8.150 nan 0.000 0.510 253 E N 0.207 120.443 120.200 0.060 0.000 2.336 253 E HA 0.341 4.691 4.350 0.000 0.000 0.267 253 E C -0.930 175.706 176.600 0.061 0.000 0.906 253 E CA -0.783 55.649 56.400 0.054 0.000 0.781 253 E CB 1.401 31.135 29.700 0.057 0.000 1.261 253 E HN 0.384 nan 8.360 nan 0.000 0.436 254 E N 1.895 122.124 120.200 0.048 0.000 2.366 254 E HA 0.207 4.557 4.350 0.000 0.000 0.266 254 E C -2.223 174.412 176.600 0.058 0.000 1.051 254 E CA -1.750 54.681 56.400 0.052 0.000 0.884 254 E CB 0.360 30.084 29.700 0.041 0.000 1.006 254 E HN 0.180 nan 8.360 nan 0.000 0.417 255 P HA 0.062 nan 4.420 nan 0.000 0.270 255 P C -2.394 174.932 177.300 0.044 0.000 1.223 255 P CA -0.912 62.230 63.100 0.070 0.000 0.785 255 P CB -0.351 31.416 31.700 0.111 0.000 0.923 256 P HA 0.055 nan 4.420 nan 0.000 0.272 256 P C -0.805 176.495 177.300 0.000 0.000 1.230 256 P CA 0.119 63.216 63.100 -0.005 0.000 0.788 256 P CB 0.395 32.070 31.700 -0.042 0.000 0.949 257 V N 2.317 122.230 119.914 -0.001 0.000 2.427 257 V HA 0.306 4.426 4.120 0.000 0.000 0.286 257 V C 0.363 176.449 176.094 -0.013 0.000 1.034 257 V CA -0.047 62.257 62.300 0.007 0.000 0.893 257 V CB 0.682 32.514 31.823 0.016 0.000 0.982 257 V HN 0.539 nan 8.190 nan 0.000 0.452 258 E N 2.943 123.136 120.200 -0.012 0.000 2.409 258 E HA 0.344 4.694 4.350 0.000 0.000 0.259 258 E C -1.076 175.533 176.600 0.014 0.000 0.932 258 E CA -0.456 55.927 56.400 -0.029 0.000 0.809 258 E CB 1.112 30.753 29.700 -0.097 0.000 1.341 258 E HN 0.842 nan 8.360 nan 0.000 0.405 259 D N 2.888 123.306 120.400 0.031 0.000 2.990 259 D HA -0.099 4.541 4.640 0.000 0.000 0.245 259 D C -2.570 173.825 176.300 0.157 0.000 1.120 259 D CA -0.032 54.017 54.000 0.081 0.000 0.838 259 D CB -0.043 40.794 40.800 0.062 0.000 1.000 259 D HN 0.171 nan 8.370 nan 0.000 0.420 260 P HA 0.146 nan 4.420 nan 0.000 0.265 260 P C -0.499 176.832 177.300 0.052 0.000 1.193 260 P CA -0.029 63.109 63.100 0.063 0.000 0.765 260 P CB 0.622 32.346 31.700 0.040 0.000 0.823 261 D N 1.641 121.978 120.400 -0.106 0.000 2.313 261 D HA 0.090 4.730 4.640 0.000 0.000 0.239 261 D C 1.048 177.304 176.300 -0.073 0.000 1.142 261 D CA -0.152 53.722 54.000 -0.210 0.000 0.847 261 D CB 0.713 41.154 40.800 -0.599 0.000 1.082 261 D HN 0.295 nan 8.370 nan 0.000 0.480 262 T N 0.263 114.807 114.554 -0.016 0.000 3.035 262 T HA 0.012 4.362 4.350 0.000 0.000 0.259 262 T C 1.170 175.869 174.700 -0.002 0.000 1.078 262 T CA -0.023 62.077 62.100 0.001 0.000 1.132 262 T CB -0.187 68.691 68.868 0.016 0.000 0.900 262 T HN 0.278 nan 8.240 nan 0.000 0.480 263 S N 0.903 116.601 115.700 -0.003 0.000 2.931 263 S HA 0.029 4.500 4.470 0.000 0.000 0.342 263 S C 0.964 175.565 174.600 0.002 0.000 1.220 263 S CA -0.246 57.955 58.200 0.002 0.000 1.045 263 S CB -0.310 62.892 63.200 0.004 0.000 0.758 263 S HN 0.481 nan 8.310 nan 0.000 0.508 264 L N 3.247 124.473 121.223 0.005 0.000 2.416 264 L HA 0.260 4.600 4.340 0.000 0.000 0.216 264 L C 1.191 178.070 176.870 0.015 0.000 1.098 264 L CA 0.240 55.083 54.840 0.006 0.000 0.840 264 L CB -0.124 41.932 42.059 -0.004 0.000 0.981 264 L HN 0.521 nan 8.230 nan 0.000 0.462 265 E N 1.073 121.281 120.200 0.014 0.000 2.349 265 E HA 0.199 4.549 4.350 0.000 0.000 0.265 265 E C 0.008 176.624 176.600 0.026 0.000 1.064 265 E CA -0.049 56.361 56.400 0.016 0.000 0.886 265 E CB 1.296 31.002 29.700 0.009 0.000 1.036 265 E HN 0.049 nan 8.360 nan 0.000 0.413 266 T N -0.710 113.860 114.554 0.026 0.000 2.928 266 T HA 0.521 4.871 4.350 0.000 0.000 0.284 266 T C -2.240 172.468 174.700 0.014 0.000 1.008 266 T CA -1.835 60.283 62.100 0.031 0.000 1.057 266 T CB 1.161 70.052 68.868 0.038 0.000 1.018 266 T HN 0.146 nan 8.240 nan 0.000 0.493 267 P HA 0.188 nan 4.420 nan 0.000 0.269 267 P C 0.882 178.177 177.300 -0.009 0.000 1.209 267 P CA -0.274 62.831 63.100 0.008 0.000 0.776 267 P CB 0.806 32.516 31.700 0.017 0.000 0.876 268 E N 1.561 121.752 120.200 -0.015 0.000 2.086 268 E HA -0.253 4.097 4.350 0.000 0.000 0.200 268 E C 1.300 177.882 176.600 -0.031 0.000 1.012 268 E CA 1.533 57.916 56.400 -0.029 0.000 0.812 268 E CB -0.571 29.116 29.700 -0.021 0.000 0.743 268 E HN 0.514 nan 8.360 nan 0.000 0.453 269 D N 0.469 120.860 120.400 -0.015 0.000 2.612 269 D HA -0.242 4.399 4.640 0.000 0.000 0.191 269 D C 1.871 178.166 176.300 -0.009 0.000 1.061 269 D CA 1.156 55.152 54.000 -0.007 0.000 0.912 269 D CB -0.456 40.348 40.800 0.007 0.000 0.891 269 D HN 0.269 nan 8.370 nan 0.000 0.463 270 I N -0.117 120.445 120.570 -0.014 0.000 2.454 270 I HA -0.229 3.941 4.170 0.000 0.000 0.254 270 I C 1.893 177.987 176.117 -0.037 0.000 1.156 270 I CA 0.702 62.003 61.300 0.001 0.000 1.433 270 I CB 0.077 38.078 38.000 0.002 0.000 1.082 270 I HN 0.083 nan 8.210 nan 0.000 0.432 271 L N -0.038 121.135 121.223 -0.084 0.000 2.376 271 L HA -0.131 4.209 4.340 0.000 0.000 0.219 271 L C 1.020 177.865 176.870 -0.042 0.000 1.133 271 L CA 0.756 55.540 54.840 -0.093 0.000 0.816 271 L CB -0.546 41.455 42.059 -0.097 0.000 0.933 271 L HN 0.241 nan 8.230 nan 0.000 0.449 272 D N -0.494 119.890 120.400 -0.027 0.000 2.368 272 D HA 0.147 4.788 4.640 0.000 0.000 0.218 272 D C 1.857 178.145 176.300 -0.020 0.000 1.112 272 D CA 0.311 54.300 54.000 -0.018 0.000 0.834 272 D CB 0.713 41.507 40.800 -0.011 0.000 0.953 272 D HN 0.340 nan 8.370 nan 0.000 0.505 273 I N 0.030 120.581 120.570 -0.032 0.000 2.429 273 I HA -0.026 4.144 4.170 0.000 0.000 0.247 273 I C 0.935 176.938 176.117 -0.190 0.000 1.099 273 I CA 0.407 61.665 61.300 -0.070 0.000 1.422 273 I CB 0.237 38.200 38.000 -0.062 0.000 1.112 273 I HN -0.179 nan 8.210 nan 0.000 0.430 274 L N 3.247 124.315 121.223 -0.258 0.000 2.380 274 L HA 0.243 4.583 4.340 0.000 0.000 0.273 274 L C -2.035 174.769 176.870 -0.110 0.000 1.138 274 L CA -1.878 52.744 54.840 -0.364 0.000 0.832 274 L CB -0.474 41.414 42.059 -0.284 0.000 1.124 274 L HN -0.055 nan 8.230 nan 0.000 0.454 275 P HA 0.059 nan 4.420 nan 0.000 0.270 275 P C -0.249 177.061 177.300 0.018 0.000 1.223 275 P CA -0.354 62.756 63.100 0.017 0.000 0.785 275 P CB 0.890 32.624 31.700 0.057 0.000 0.923 276 D N -0.431 119.981 120.400 0.020 0.000 2.117 276 D HA -0.114 4.526 4.640 0.000 0.000 0.197 276 D C 0.776 177.096 176.300 0.034 0.000 0.987 276 D CA 1.367 55.382 54.000 0.025 0.000 0.829 276 D CB -0.526 40.287 40.800 0.021 0.000 0.961 276 D HN 0.355 nan 8.370 nan 0.000 0.460 277 N N 1.516 120.238 118.700 0.037 0.000 2.431 277 N HA 0.003 4.743 4.740 0.000 0.000 0.265 277 N C -1.806 173.737 175.510 0.055 0.000 1.184 277 N CA -1.264 51.812 53.050 0.043 0.000 0.943 277 N CB 1.470 39.980 38.487 0.039 0.000 1.080 277 N HN -0.036 nan 8.380 nan 0.000 0.477 278 P HA 0.010 nan 4.420 nan 0.000 0.237 278 P C 0.063 177.404 177.300 0.068 0.000 1.178 278 P CA 0.570 63.712 63.100 0.070 0.000 0.766 278 P CB 0.535 32.281 31.700 0.077 0.000 0.876 279 N N -0.418 118.316 118.700 0.058 0.000 2.412 279 N HA -0.013 4.727 4.740 0.000 0.000 0.184 279 N C 0.457 175.992 175.510 0.040 0.000 1.101 279 N CA 0.357 53.435 53.050 0.047 0.000 0.881 279 N CB 0.043 38.555 38.487 0.041 0.000 0.969 279 N HN 0.067 nan 8.380 nan 0.000 0.459 280 K N -0.023 120.409 120.400 0.053 0.000 2.098 280 K HA 0.609 4.930 4.320 0.000 0.000 0.261 280 K C 0.686 177.335 176.600 0.081 0.000 0.987 280 K CA -0.713 55.607 56.287 0.055 0.000 0.916 280 K CB 1.396 33.932 32.500 0.060 0.000 1.039 280 K HN 0.228 nan 8.250 nan 0.000 0.455 281 G N -0.188 108.642 108.800 0.051 0.000 2.557 281 G HA2 0.699 4.659 3.960 0.000 0.000 0.302 281 G HA3 0.699 4.659 3.960 0.000 0.000 0.302 281 G C -0.905 174.064 174.900 0.116 0.000 1.311 281 G CA -0.409 44.697 45.100 0.009 0.000 1.030 281 G HN 0.761 nan 8.290 nan 0.000 0.509 282 Y N -2.744 117.530 120.300 -0.043 0.000 2.750 282 Y HA 0.583 5.133 4.550 0.000 0.000 0.335 282 Y C -1.519 174.344 175.900 -0.062 0.000 1.252 282 Y CA -1.682 56.393 58.100 -0.043 0.000 1.064 282 Y CB 1.214 39.653 38.460 -0.035 0.000 1.321 282 Y HN 0.422 nan 8.280 nan 0.000 0.451 283 D N 1.149 121.561 120.400 0.021 0.000 2.347 283 D HA 0.135 4.776 4.640 0.000 0.000 0.235 283 D C 0.663 176.955 176.300 -0.013 0.000 1.149 283 D CA 0.041 53.997 54.000 -0.073 0.000 0.850 283 D CB 2.023 42.808 40.800 -0.026 0.000 1.061 283 D HN 0.638 nan 8.370 nan 0.000 0.487 284 V N 5.473 125.279 119.914 -0.179 0.000 2.688 284 V HA -0.206 3.914 4.120 0.000 0.000 0.256 284 V C 2.119 178.076 176.094 -0.228 0.000 1.084 284 V CA 1.707 63.929 62.300 -0.130 0.000 1.103 284 V CB -0.261 31.423 31.823 -0.232 0.000 0.688 284 V HN 0.514 nan 8.190 nan 0.000 0.480 285 R N -0.173 120.195 120.500 -0.221 0.000 2.241 285 R HA -0.111 4.229 4.340 0.000 0.000 0.224 285 R C 1.746 177.946 176.300 -0.167 0.000 1.101 285 R CA 1.465 57.406 56.100 -0.264 0.000 0.995 285 R CB -0.246 29.962 30.300 -0.154 0.000 0.870 285 R HN 0.550 nan 8.270 nan 0.000 0.463 286 D N -0.385 119.967 120.400 -0.080 0.000 2.234 286 D HA -0.071 4.569 4.640 0.000 0.000 0.205 286 D C 1.784 178.054 176.300 -0.049 0.000 0.962 286 D CA 0.794 54.775 54.000 -0.032 0.000 0.855 286 D CB 0.133 40.947 40.800 0.023 0.000 0.951 286 D HN 0.014 nan 8.370 nan 0.000 0.500 287 V N 1.042 120.897 119.914 -0.098 0.000 2.302 287 V HA -0.151 3.969 4.120 0.000 0.000 0.243 287 V C 2.521 178.460 176.094 -0.259 0.000 1.036 287 V CA 0.824 63.048 62.300 -0.127 0.000 1.020 287 V CB -0.340 31.368 31.823 -0.191 0.000 0.657 287 V HN 0.114 nan 8.190 nan 0.000 0.453 288 I N 0.062 120.324 120.570 -0.513 0.000 2.145 288 I HA -0.352 3.818 4.170 0.000 0.000 0.244 288 I C 2.448 178.438 176.117 -0.213 0.000 1.075 288 I CA 1.940 62.904 61.300 -0.560 0.000 1.332 288 I CB -0.448 37.096 38.000 -0.760 0.000 1.033 288 I HN 0.257 nan 8.210 nan 0.000 0.410 289 K N 0.163 120.474 120.400 -0.147 0.000 2.439 289 K HA -0.057 4.263 4.320 0.000 0.000 0.197 289 K C 1.887 178.504 176.600 0.028 0.000 1.041 289 K CA 0.677 56.957 56.287 -0.012 0.000 0.970 289 K CB -0.021 32.489 32.500 0.016 0.000 0.773 289 K HN 0.272 nan 8.250 nan 0.000 0.479 290 R N -0.262 120.247 120.500 0.016 0.000 2.317 290 R HA 0.072 4.412 4.340 0.000 0.000 0.208 290 R C 1.286 177.633 176.300 0.078 0.000 0.914 290 R CA 0.057 56.187 56.100 0.050 0.000 1.060 290 R CB 0.579 30.909 30.300 0.051 0.000 1.015 290 R HN -0.035 nan 8.270 nan 0.000 0.498 291 V N -0.051 119.918 119.914 0.091 0.000 3.151 291 V HA 0.054 4.174 4.120 0.000 0.000 0.241 291 V C 0.754 176.930 176.094 0.137 0.000 1.173 291 V CA 0.234 62.622 62.300 0.147 0.000 1.154 291 V CB 1.046 33.017 31.823 0.247 0.000 0.898 291 V HN 0.045 nan 8.190 nan 0.000 0.473 292 V N -1.278 118.714 119.914 0.129 0.000 3.036 292 V HA 0.468 4.588 4.120 0.000 0.000 0.308 292 V C -0.195 175.955 176.094 0.092 0.000 1.070 292 V CA -0.945 61.441 62.300 0.143 0.000 1.056 292 V CB 0.625 32.568 31.823 0.199 0.000 1.084 292 V HN 0.234 nan 8.190 nan 0.000 0.471 293 D N 1.852 122.291 120.400 0.064 0.000 2.487 293 D HA 0.145 4.785 4.640 0.000 0.000 0.243 293 D C 0.746 177.042 176.300 -0.007 0.000 1.154 293 D CA 1.116 55.054 54.000 -0.103 0.000 0.876 293 D CB -0.366 40.356 40.800 -0.130 0.000 1.161 293 D HN 0.879 nan 8.370 nan 0.000 0.478 294 H N 1.368 120.496 119.070 0.095 0.000 2.958 294 H HA -0.193 4.363 4.556 0.000 0.000 0.274 294 H C 1.299 176.685 175.328 0.096 0.000 1.184 294 H CA 0.914 57.012 56.048 0.084 0.000 1.143 294 H CB -1.559 28.249 29.762 0.077 0.000 1.297 294 H HN 0.801 nan 8.280 nan 0.000 0.356 295 G N 0.343 109.248 108.800 0.176 0.000 2.203 295 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 295 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 295 G C 0.016 175.035 174.900 0.197 0.000 1.012 295 G CA 0.794 45.987 45.100 0.155 0.000 0.749 295 G HN 0.627 nan 8.290 nan 0.000 0.512 296 E N -0.720 119.629 120.200 0.249 0.000 2.146 296 E HA 0.590 4.940 4.350 0.000 0.000 0.282 296 E C -0.979 175.857 176.600 0.393 0.000 0.989 296 E CA -0.787 55.789 56.400 0.293 0.000 0.799 296 E CB 1.096 30.971 29.700 0.291 0.000 1.088 296 E HN 0.244 nan 8.360 nan 0.000 0.397 297 F N 4.355 124.421 119.950 0.193 0.000 2.562 297 F HA 0.364 4.892 4.527 0.000 0.000 0.319 297 F C -1.835 174.096 175.800 0.219 0.000 1.154 297 F CA -1.308 56.801 58.000 0.182 0.000 0.931 297 F CB 0.821 39.875 39.000 0.090 0.000 1.198 297 F HN 0.346 nan 8.300 nan 0.000 0.444 298 F N 6.606 126.266 119.950 -0.483 0.000 2.303 298 F HA 0.384 4.911 4.527 0.000 0.000 0.368 298 F C 0.104 175.468 175.800 -0.727 0.000 1.105 298 F CA -0.378 57.375 58.000 -0.413 0.000 1.153 298 F CB 0.315 39.220 39.000 -0.158 0.000 1.362 298 F HN 0.614 nan 8.300 nan 0.000 0.511 299 E N 3.996 123.595 120.200 -1.001 0.000 2.354 299 E HA 0.440 4.791 4.350 0.000 0.000 0.269 299 E C -1.254 174.971 176.600 -0.625 0.000 1.036 299 E CA -0.480 55.394 56.400 -0.877 0.000 0.876 299 E CB 1.143 30.538 29.700 -0.508 0.000 1.009 299 E HN 0.446 nan 8.360 nan 0.000 0.416 300 V N 4.618 124.181 119.914 -0.584 0.000 2.581 300 V HA 0.106 4.226 4.120 0.000 0.000 0.303 300 V C -0.115 175.667 176.094 -0.520 0.000 1.041 300 V CA -0.538 61.367 62.300 -0.659 0.000 0.907 300 V CB 1.533 32.974 31.823 -0.637 0.000 0.994 300 V HN 0.927 nan 8.190 nan 0.000 0.442 301 Q N 2.952 122.438 119.800 -0.524 0.000 2.423 301 Q HA -0.186 4.154 4.340 0.000 0.000 0.332 301 Q C -1.526 174.340 176.000 -0.225 0.000 1.355 301 Q CA 0.561 56.194 55.803 -0.284 0.000 0.947 301 Q CB -0.569 28.084 28.738 -0.141 0.000 1.189 301 Q HN 0.705 nan 8.270 nan 0.000 0.418 302 P HA -0.178 nan 4.420 nan 0.000 0.222 302 P C 0.317 177.363 177.300 -0.424 0.000 1.147 302 P CA 1.488 64.315 63.100 -0.456 0.000 0.790 302 P CB 0.056 31.334 31.700 -0.703 0.000 0.780 303 Y N -2.319 117.964 120.300 -0.029 0.000 2.462 303 Y HA 0.286 4.836 4.550 0.000 0.000 0.261 303 Y C 1.035 176.974 175.900 0.065 0.000 1.146 303 Y CA -0.510 57.592 58.100 0.002 0.000 1.283 303 Y CB -0.277 38.183 38.460 -0.001 0.000 1.090 303 Y HN -0.159 nan 8.280 nan 0.000 0.526 304 F N 0.741 120.693 119.950 0.003 0.000 2.469 304 F HA 0.658 5.185 4.527 0.000 0.000 0.332 304 F C 0.563 176.329 175.800 -0.057 0.000 1.103 304 F CA -1.682 56.300 58.000 -0.030 0.000 0.979 304 F CB 1.165 40.129 39.000 -0.061 0.000 1.137 304 F HN -0.063 nan 8.300 nan 0.000 0.463 305 A N 4.643 126.997 122.820 -0.776 0.000 2.312 305 A HA -0.289 4.031 4.320 0.000 0.000 0.286 305 A C 1.047 178.461 177.584 -0.283 0.000 1.425 305 A CA 1.246 52.912 52.037 -0.618 0.000 0.748 305 A CB -1.944 16.583 19.000 -0.788 0.000 1.126 305 A HN 0.931 nan 8.150 nan 0.000 0.368 306 K N 0.328 120.608 120.400 -0.200 0.000 2.555 306 K HA -0.104 4.216 4.320 0.000 0.000 0.193 306 K C 1.686 178.202 176.600 -0.141 0.000 1.032 306 K CA 0.802 57.005 56.287 -0.140 0.000 1.004 306 K CB -0.094 32.344 32.500 -0.103 0.000 0.804 306 K HN 0.944 nan 8.250 nan 0.000 0.496 307 N N 0.796 119.403 118.700 -0.155 0.000 2.512 307 N HA -0.112 4.628 4.740 0.000 0.000 0.183 307 N C 0.416 175.845 175.510 -0.136 0.000 1.073 307 N CA 0.659 53.622 53.050 -0.146 0.000 0.911 307 N CB 0.164 38.566 38.487 -0.142 0.000 0.964 307 N HN 0.188 nan 8.380 nan 0.000 0.447 308 I N 0.452 120.946 120.570 -0.125 0.000 2.582 308 I HA 0.293 4.463 4.170 0.000 0.000 0.292 308 I C -1.333 174.734 176.117 -0.083 0.000 1.066 308 I CA -0.930 60.315 61.300 -0.091 0.000 1.053 308 I CB 2.534 40.497 38.000 -0.061 0.000 1.241 308 I HN -0.312 nan 8.210 nan 0.000 0.421 309 V N 7.867 127.742 119.914 -0.064 0.000 2.398 309 V HA 0.509 4.629 4.120 0.000 0.000 0.286 309 V C -0.135 175.960 176.094 0.003 0.000 1.026 309 V CA -0.444 61.833 62.300 -0.039 0.000 0.868 309 V CB 1.434 33.220 31.823 -0.063 0.000 0.982 309 V HN 0.552 nan 8.190 nan 0.000 0.443 310 I N 2.182 122.716 120.570 -0.060 0.000 2.785 310 I HA 1.103 5.273 4.170 0.000 0.000 0.302 310 I C 0.156 176.096 176.117 -0.294 0.000 1.069 310 I CA -0.432 60.736 61.300 -0.219 0.000 1.045 310 I CB 2.395 40.022 38.000 -0.621 0.000 1.236 310 I HN 0.728 nan 8.210 nan 0.000 0.429 311 G N 2.994 111.617 108.800 -0.295 0.000 2.325 311 G HA2 0.440 4.400 3.960 0.000 0.000 0.295 311 G HA3 0.440 4.400 3.960 0.000 0.000 0.295 311 G C -2.043 172.763 174.900 -0.157 0.000 1.274 311 G CA -0.824 43.993 45.100 -0.472 0.000 0.857 311 G HN 0.523 nan 8.290 nan 0.000 0.499 312 F N 0.607 120.525 119.950 -0.055 0.000 2.492 312 F HA 0.884 5.411 4.527 0.000 0.000 0.327 312 F C 0.779 176.534 175.800 -0.075 0.000 1.079 312 F CA 0.298 58.218 58.000 -0.134 0.000 0.967 312 F CB 2.340 40.879 39.000 -0.769 0.000 1.169 312 F HN 0.896 nan 8.300 nan 0.000 0.472 313 A N 2.255 125.276 122.820 0.335 0.000 2.515 313 A HA 0.901 5.221 4.320 0.000 0.000 0.299 313 A C -1.306 176.565 177.584 0.477 0.000 1.179 313 A CA -1.016 51.291 52.037 0.449 0.000 0.656 313 A CB 1.759 21.035 19.000 0.461 0.000 1.306 313 A HN 0.717 nan 8.150 nan 0.000 0.459 314 R N -0.273 120.459 120.500 0.387 0.000 2.750 314 R HA 0.667 5.007 4.340 0.000 0.000 0.281 314 R C -1.566 174.853 176.300 0.197 0.000 0.972 314 R CA -0.729 55.542 56.100 0.287 0.000 0.912 314 R CB 1.849 32.291 30.300 0.236 0.000 1.187 314 R HN 0.514 nan 8.270 nan 0.000 0.464 315 I N 2.545 123.210 120.570 0.158 0.000 2.418 315 I HA 0.144 4.314 4.170 0.000 0.000 0.287 315 I C 0.361 176.526 176.117 0.079 0.000 1.008 315 I CA -0.223 61.144 61.300 0.111 0.000 1.104 315 I CB 1.484 39.555 38.000 0.118 0.000 1.264 315 I HN 0.827 nan 8.210 nan 0.000 0.438 316 Q N 4.371 124.197 119.800 0.043 0.000 2.434 316 Q HA -0.267 4.073 4.340 0.000 0.000 0.299 316 Q C 1.041 177.067 176.000 0.043 0.000 1.286 316 Q CA 1.035 56.855 55.803 0.030 0.000 0.872 316 Q CB -0.817 27.941 28.738 0.033 0.000 1.193 316 Q HN 1.234 nan 8.270 nan 0.000 0.466 317 G N -0.902 107.930 108.800 0.054 0.000 2.199 317 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 317 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 317 G C -0.054 174.890 174.900 0.072 0.000 0.982 317 G CA 0.412 45.549 45.100 0.061 0.000 0.632 317 G HN 0.339 nan 8.290 nan 0.000 0.529 318 K N 1.371 121.826 120.400 0.093 0.000 2.159 318 K HA 0.532 4.852 4.320 0.000 0.000 0.266 318 K C 0.166 176.869 176.600 0.172 0.000 0.975 318 K CA -0.368 55.985 56.287 0.110 0.000 0.865 318 K CB 1.241 33.797 32.500 0.094 0.000 1.087 318 K HN 0.081 nan 8.250 nan 0.000 0.446 319 T N 2.181 116.858 114.554 0.206 0.000 2.908 319 T HA 0.116 4.467 4.350 0.000 0.000 0.301 319 T C 0.120 174.995 174.700 0.292 0.000 1.019 319 T CA -0.394 61.899 62.100 0.321 0.000 1.152 319 T CB 0.000 69.070 68.868 0.337 0.000 0.966 319 T HN 0.414 nan 8.240 nan 0.000 0.540 320 V N 0.890 121.003 119.914 0.332 0.000 3.001 320 V HA 1.006 5.126 4.120 0.000 0.000 0.314 320 V C 0.193 176.486 176.094 0.332 0.000 1.099 320 V CA -1.134 61.336 62.300 0.282 0.000 0.989 320 V CB 2.038 34.000 31.823 0.231 0.000 1.040 320 V HN 0.898 nan 8.190 nan 0.000 0.434 321 G N 2.191 111.136 108.800 0.242 0.000 2.356 321 G HA2 0.715 4.675 3.960 0.000 0.000 0.322 321 G HA3 0.715 4.675 3.960 0.000 0.000 0.322 321 G C -0.939 174.126 174.900 0.275 0.000 1.125 321 G CA -0.755 44.459 45.100 0.190 0.000 0.885 321 G HN 0.806 nan 8.290 nan 0.000 0.467 322 I N 1.336 122.142 120.570 0.394 0.000 2.441 322 I HA 0.424 4.594 4.170 0.000 0.000 0.295 322 I C -0.607 175.716 176.117 0.343 0.000 0.994 322 I CA -0.982 60.540 61.300 0.370 0.000 1.144 322 I CB 2.408 40.639 38.000 0.387 0.000 1.314 322 I HN 0.065 nan 8.210 nan 0.000 0.445 323 V N 5.008 125.095 119.914 0.288 0.000 2.525 323 V HA 0.828 4.948 4.120 0.000 0.000 0.299 323 V C -0.404 175.820 176.094 0.216 0.000 1.034 323 V CA -0.453 61.986 62.300 0.232 0.000 0.863 323 V CB 1.538 33.511 31.823 0.250 0.000 0.999 323 V HN 0.847 nan 8.190 nan 0.000 0.423 324 A N 3.867 126.764 122.820 0.130 0.000 2.517 324 A HA 0.732 5.052 4.320 0.000 0.000 0.297 324 A C -0.689 176.888 177.584 -0.012 0.000 1.050 324 A CA -0.814 51.278 52.037 0.092 0.000 0.694 324 A CB 1.153 20.186 19.000 0.055 0.000 1.277 324 A HN 0.834 nan 8.150 nan 0.000 0.400 325 N N 1.073 119.752 118.700 -0.035 0.000 2.492 325 N HA 0.370 5.110 4.740 0.000 0.000 0.260 325 N C -0.218 175.193 175.510 -0.164 0.000 1.215 325 N CA 0.084 53.074 53.050 -0.100 0.000 0.923 325 N CB 0.540 38.959 38.487 -0.113 0.000 1.092 325 N HN 0.610 nan 8.380 nan 0.000 0.448 326 Q N 2.605 122.291 119.800 -0.190 0.000 2.506 326 Q HA 0.337 4.677 4.340 0.000 0.000 0.242 326 Q C -2.270 173.561 176.000 -0.281 0.000 1.060 326 Q CA -2.202 53.452 55.803 -0.248 0.000 0.826 326 Q CB 1.324 29.947 28.738 -0.191 0.000 1.169 326 Q HN 0.364 nan 8.270 nan 0.000 0.521 327 P HA -0.142 nan 4.420 nan 0.000 0.220 327 P C 0.569 177.704 177.300 -0.274 0.000 1.148 327 P CA 1.231 64.117 63.100 -0.357 0.000 0.803 327 P CB 0.296 31.680 31.700 -0.526 0.000 0.782 328 S N -2.241 113.283 115.700 -0.294 0.000 2.607 328 S HA 0.054 4.524 4.470 0.000 0.000 0.224 328 S C 0.648 175.168 174.600 -0.133 0.000 0.969 328 S CA 0.090 58.182 58.200 -0.181 0.000 0.927 328 S CB -0.709 62.391 63.200 -0.167 0.000 0.772 328 S HN -0.112 nan 8.310 nan 0.000 0.533 329 V N 2.095 121.923 119.914 -0.144 0.000 2.443 329 V HA 0.401 4.521 4.120 0.000 0.000 0.293 329 V C 0.125 176.151 176.094 -0.112 0.000 1.021 329 V CA -1.015 61.216 62.300 -0.114 0.000 0.848 329 V CB 0.976 32.730 31.823 -0.115 0.000 0.998 329 V HN 0.475 nan 8.190 nan 0.000 0.424 330 L N 4.072 125.242 121.223 -0.090 0.000 3.742 330 L HA -0.316 4.024 4.340 0.000 0.000 0.431 330 L C 1.317 178.136 176.870 -0.084 0.000 1.220 330 L CA 0.551 55.343 54.840 -0.079 0.000 0.863 330 L CB -1.458 40.551 42.059 -0.082 0.000 1.751 330 L HN 1.256 nan 8.230 nan 0.000 0.922 331 A N -1.596 121.171 122.820 -0.089 0.000 2.829 331 A HA -0.043 4.277 4.320 0.000 0.000 0.267 331 A C 1.757 179.267 177.584 -0.122 0.000 1.370 331 A CA 1.577 53.558 52.037 -0.092 0.000 0.900 331 A CB -1.856 17.109 19.000 -0.058 0.000 1.044 331 A HN 2.296 nan 8.150 nan 0.000 0.691 332 G N -2.609 106.106 108.800 -0.141 0.000 2.198 332 G HA2 0.040 4.000 3.960 0.000 0.000 0.260 332 G HA3 0.040 4.000 3.960 0.000 0.000 0.260 332 G C 1.043 175.852 174.900 -0.151 0.000 1.025 332 G CA 0.973 45.978 45.100 -0.158 0.000 0.769 332 G HN 2.413 nan 8.290 nan 0.000 0.507 333 V N -2.095 117.739 119.914 -0.133 0.000 3.185 333 V HA 0.695 4.815 4.120 0.000 0.000 0.305 333 V C 1.210 177.197 176.094 -0.179 0.000 1.090 333 V CA -0.892 61.321 62.300 -0.146 0.000 1.107 333 V CB 1.150 32.920 31.823 -0.088 0.000 1.061 333 V HN 0.342 nan 8.190 nan 0.000 0.480 334 L N 3.146 124.197 121.223 -0.288 0.000 2.375 334 L HA 0.618 4.958 4.340 0.000 0.000 0.271 334 L C -0.038 176.796 176.870 -0.061 0.000 1.107 334 L CA -0.215 54.458 54.840 -0.278 0.000 0.806 334 L CB 1.270 42.948 42.059 -0.636 0.000 1.146 334 L HN 1.102 nan 8.230 nan 0.000 0.447 335 D N 0.982 121.401 120.400 0.032 0.000 2.768 335 D HA 0.200 4.840 4.640 0.000 0.000 0.327 335 D C 0.703 177.045 176.300 0.070 0.000 1.302 335 D CA -0.675 53.372 54.000 0.078 0.000 0.897 335 D CB 0.694 41.487 40.800 -0.011 0.000 1.420 335 D HN 0.303 nan 8.370 nan 0.000 0.494 336 I N 0.264 120.842 120.570 0.013 0.000 2.118 336 I HA -0.285 3.885 4.170 0.000 0.000 0.241 336 I C 1.470 177.575 176.117 -0.020 0.000 1.070 336 I CA 1.804 63.073 61.300 -0.051 0.000 1.327 336 I CB -0.218 37.644 38.000 -0.230 0.000 1.034 336 I HN 0.343 nan 8.210 nan 0.000 0.405 337 D N 0.177 120.534 120.400 -0.071 0.000 2.117 337 D HA -0.132 4.508 4.640 0.000 0.000 0.198 337 D C 2.409 178.660 176.300 -0.080 0.000 0.982 337 D CA 1.787 55.732 54.000 -0.093 0.000 0.828 337 D CB -0.334 40.204 40.800 -0.437 0.000 0.967 337 D HN 0.372 nan 8.370 nan 0.000 0.464 338 S N 0.017 115.646 115.700 -0.117 0.000 2.382 338 S HA -0.108 4.362 4.470 0.000 0.000 0.228 338 S C 2.153 176.776 174.600 0.040 0.000 1.027 338 S CA 1.244 59.404 58.200 -0.066 0.000 0.991 338 S CB -0.368 62.776 63.200 -0.093 0.000 0.823 338 S HN 0.021 nan 8.310 nan 0.000 0.469 339 S N 2.242 117.992 115.700 0.084 0.000 2.359 339 S HA -0.117 4.353 4.470 0.000 0.000 0.224 339 S C 1.627 176.321 174.600 0.157 0.000 1.035 339 S CA 1.481 59.768 58.200 0.145 0.000 1.018 339 S CB -0.704 62.619 63.200 0.205 0.000 0.876 339 S HN 0.550 nan 8.310 nan 0.000 0.448 340 D N 1.062 121.572 120.400 0.183 0.000 2.092 340 D HA -0.113 4.527 4.640 0.000 0.000 0.193 340 D C 1.940 178.350 176.300 0.183 0.000 0.994 340 D CA 1.161 55.280 54.000 0.199 0.000 0.828 340 D CB -0.334 40.615 40.800 0.249 0.000 0.963 340 D HN 0.366 nan 8.370 nan 0.000 0.450 341 K N 0.505 121.033 120.400 0.213 0.000 2.020 341 K HA -0.165 4.155 4.320 0.000 0.000 0.212 341 K C 1.992 178.685 176.600 0.155 0.000 1.050 341 K CA 1.732 58.141 56.287 0.203 0.000 0.929 341 K CB -0.150 32.468 32.500 0.197 0.000 0.714 341 K HN 0.055 nan 8.250 nan 0.000 0.443 342 A N 0.722 123.619 122.820 0.127 0.000 1.897 342 A HA -0.003 4.318 4.320 0.000 0.000 0.215 342 A C 2.327 179.986 177.584 0.124 0.000 1.181 342 A CA 1.645 53.761 52.037 0.133 0.000 0.620 342 A CB -0.805 18.258 19.000 0.106 0.000 0.821 342 A HN 0.517 nan 8.150 nan 0.000 0.443 343 A N -0.080 122.801 122.820 0.102 0.000 1.883 343 A HA -0.194 4.126 4.320 0.000 0.000 0.217 343 A C 2.234 179.865 177.584 0.078 0.000 1.186 343 A CA 1.963 54.040 52.037 0.066 0.000 0.624 343 A CB -0.494 18.558 19.000 0.085 0.000 0.822 343 A HN 0.528 nan 8.150 nan 0.000 0.444 344 R N -1.873 118.699 120.500 0.119 0.000 2.081 344 R HA -0.132 4.208 4.340 0.000 0.000 0.235 344 R C 1.914 178.327 176.300 0.189 0.000 1.131 344 R CA 1.747 57.923 56.100 0.127 0.000 0.960 344 R CB -0.500 29.873 30.300 0.122 0.000 0.856 344 R HN 0.471 nan 8.270 nan 0.000 0.436 345 F N 0.948 120.929 119.950 0.052 0.000 2.095 345 F HA -0.149 4.378 4.527 0.000 0.000 0.298 345 F C 1.778 177.645 175.800 0.112 0.000 1.104 345 F CA 1.517 59.564 58.000 0.079 0.000 1.232 345 F CB -0.278 38.744 39.000 0.037 0.000 0.987 345 F HN -0.005 nan 8.300 nan 0.000 0.475 346 I N 0.028 120.606 120.570 0.014 0.000 2.286 346 I HA -0.308 3.862 4.170 0.000 0.000 0.248 346 I C 2.487 178.549 176.117 -0.092 0.000 1.115 346 I CA 1.331 62.541 61.300 -0.150 0.000 1.392 346 I CB -0.444 37.377 38.000 -0.298 0.000 1.065 346 I HN 0.055 nan 8.210 nan 0.000 0.418 347 R N -0.195 120.298 120.500 -0.012 0.000 2.115 347 R HA -0.163 4.177 4.340 0.000 0.000 0.230 347 R C 2.326 178.629 176.300 0.005 0.000 1.111 347 R CA 1.468 57.569 56.100 0.002 0.000 0.976 347 R CB -0.508 29.811 30.300 0.032 0.000 0.870 347 R HN 0.287 nan 8.270 nan 0.000 0.445 348 F N 1.825 121.746 119.950 -0.049 0.000 2.075 348 F HA -0.158 4.370 4.527 0.000 0.000 0.297 348 F C 1.916 177.765 175.800 0.081 0.000 1.113 348 F CA 1.423 59.452 58.000 0.048 0.000 1.218 348 F CB -0.248 38.771 39.000 0.032 0.000 0.984 348 F HN -0.139 nan 8.300 nan 0.000 0.472 349 L N 0.121 121.337 121.223 -0.011 0.000 2.042 349 L HA -0.251 4.089 4.340 0.000 0.000 0.210 349 L C 2.166 178.973 176.870 -0.105 0.000 1.076 349 L CA 1.905 56.707 54.840 -0.063 0.000 0.749 349 L CB -0.963 41.002 42.059 -0.156 0.000 0.893 349 L HN 0.208 nan 8.230 nan 0.000 0.432 350 D N -0.027 120.296 120.400 -0.129 0.000 2.117 350 D HA -0.148 4.492 4.640 0.000 0.000 0.198 350 D C 2.175 178.350 176.300 -0.208 0.000 0.982 350 D CA 1.250 55.174 54.000 -0.127 0.000 0.828 350 D CB 0.117 40.859 40.800 -0.097 0.000 0.967 350 D HN 0.239 nan 8.370 nan 0.000 0.464 351 A N -0.650 121.967 122.820 -0.339 0.000 1.972 351 A HA -0.070 4.251 4.320 0.000 0.000 0.219 351 A C 1.318 178.415 177.584 -0.813 0.000 1.169 351 A CA 0.906 52.588 52.037 -0.591 0.000 0.635 351 A CB -0.654 17.890 19.000 -0.759 0.000 0.810 351 A HN 0.333 nan 8.150 nan 0.000 0.446 352 F N -0.150 119.612 119.950 -0.314 0.000 2.684 352 F HA 0.258 4.785 4.527 0.000 0.000 0.298 352 F C 0.448 176.178 175.800 -0.117 0.000 1.120 352 F CA -0.510 57.344 58.000 -0.242 0.000 1.332 352 F CB -0.125 38.638 39.000 -0.396 0.000 0.986 352 F HN 0.224 nan 8.300 nan 0.000 0.524 353 N N 0.654 119.346 118.700 -0.014 0.000 2.776 353 N HA -0.215 4.525 4.740 0.000 0.000 0.250 353 N C -0.503 175.040 175.510 0.054 0.000 1.112 353 N CA 0.583 53.640 53.050 0.011 0.000 0.733 353 N CB -1.806 36.696 38.487 0.025 0.000 1.097 353 N HN 0.334 nan 8.380 nan 0.000 0.558 354 I N 1.088 121.700 120.570 0.069 0.000 2.339 354 I HA 0.293 4.463 4.170 0.000 0.000 0.290 354 I C -2.005 174.159 176.117 0.079 0.000 0.994 354 I CA -1.952 59.418 61.300 0.116 0.000 1.191 354 I CB 1.461 39.585 38.000 0.207 0.000 1.343 354 I HN -0.272 nan 8.210 nan 0.000 0.458 355 P HA 0.093 nan 4.420 nan 0.000 0.266 355 P C -0.707 176.640 177.300 0.078 0.000 1.193 355 P CA 0.220 63.363 63.100 0.073 0.000 0.770 355 P CB 0.434 32.184 31.700 0.083 0.000 0.836 356 I N 2.721 123.331 120.570 0.066 0.000 2.330 356 I HA 0.247 4.417 4.170 0.000 0.000 0.289 356 I C -0.136 176.035 176.117 0.091 0.000 1.001 356 I CA -0.751 60.598 61.300 0.083 0.000 1.193 356 I CB 1.009 39.060 38.000 0.085 0.000 1.345 356 I HN 0.122 nan 8.210 nan 0.000 0.461 357 L N 7.123 128.406 121.223 0.099 0.000 2.280 357 L HA 0.537 4.877 4.340 0.000 0.000 0.287 357 L C -0.310 176.549 176.870 -0.018 0.000 1.023 357 L CA 0.297 55.143 54.840 0.009 0.000 0.819 357 L CB 1.269 43.359 42.059 0.051 0.000 1.212 357 L HN 0.486 nan 8.230 nan 0.000 0.420 358 T N 5.745 120.211 114.554 -0.147 0.000 2.794 358 T HA 0.559 4.909 4.350 0.000 0.000 0.280 358 T C -0.716 173.757 174.700 -0.378 0.000 0.987 358 T CA 0.076 62.118 62.100 -0.096 0.000 0.993 358 T CB 0.440 69.306 68.868 -0.004 0.000 0.939 358 T HN 0.249 nan 8.240 nan 0.000 0.449 359 F N 1.911 121.837 119.950 -0.041 0.000 2.444 359 F HA 0.554 5.081 4.527 0.000 0.000 0.342 359 F C -0.078 175.651 175.800 -0.119 0.000 1.121 359 F CA -1.048 56.886 58.000 -0.110 0.000 0.997 359 F CB 1.448 40.368 39.000 -0.133 0.000 1.130 359 F HN 0.177 nan 8.300 nan 0.000 0.454 360 V N 2.490 122.402 119.914 -0.005 0.000 2.384 360 V HA 0.473 4.593 4.120 0.000 0.000 0.287 360 V C -1.036 175.018 176.094 -0.067 0.000 1.020 360 V CA -0.490 61.784 62.300 -0.044 0.000 0.850 360 V CB 1.585 33.375 31.823 -0.055 0.000 0.987 360 V HN 0.677 nan 8.190 nan 0.000 0.436 361 D N 2.671 123.024 120.400 -0.077 0.000 2.445 361 D HA 0.321 4.961 4.640 0.000 0.000 0.236 361 D C -0.883 175.327 176.300 -0.150 0.000 1.315 361 D CA 0.047 53.986 54.000 -0.101 0.000 0.924 361 D CB 1.510 42.288 40.800 -0.036 0.000 1.447 361 D HN 0.587 nan 8.370 nan 0.000 0.532 362 T N 2.449 116.886 114.554 -0.195 0.000 3.032 362 T HA 0.476 4.826 4.350 0.000 0.000 0.312 362 T C -2.418 172.103 174.700 -0.299 0.000 1.078 362 T CA -1.502 60.472 62.100 -0.209 0.000 1.028 362 T CB 1.899 70.662 68.868 -0.176 0.000 1.091 362 T HN -0.025 nan 8.240 nan 0.000 0.457 363 P HA 0.340 nan 4.420 nan 0.000 0.249 363 P C 0.797 178.135 177.300 0.063 0.000 1.229 363 P CA 0.656 63.637 63.100 -0.198 0.000 0.788 363 P CB 0.038 31.710 31.700 -0.048 0.000 1.072 364 G N -0.806 107.976 108.800 -0.031 0.000 2.270 364 G HA2 -0.048 3.912 3.960 0.000 0.000 0.268 364 G HA3 -0.048 3.912 3.960 0.000 0.000 0.268 364 G C -1.744 173.084 174.900 -0.119 0.000 1.312 364 G CA -0.931 44.175 45.100 0.010 0.000 1.050 364 G HN -0.023 nan 8.290 nan 0.000 0.474 365 Y N -0.401 119.922 120.300 0.038 0.000 2.352 365 Y HA 0.606 5.156 4.550 0.000 0.000 0.326 365 Y C 0.886 176.789 175.900 0.006 0.000 1.166 365 Y CA -0.482 57.629 58.100 0.019 0.000 1.182 365 Y CB 1.586 40.060 38.460 0.025 0.000 1.216 365 Y HN 0.572 nan 8.280 nan 0.000 0.474 366 L N 6.235 127.540 121.223 0.136 0.000 2.562 366 L HA 0.227 4.567 4.340 0.000 0.000 0.271 366 L C -2.483 174.427 176.870 0.066 0.000 1.167 366 L CA -1.458 53.420 54.840 0.064 0.000 0.917 366 L CB -0.346 41.727 42.059 0.024 0.000 1.187 366 L HN 0.382 nan 8.230 nan 0.000 0.482 367 P HA 0.602 nan 4.420 nan 0.000 0.275 367 P C -0.607 176.689 177.300 -0.007 0.000 1.227 367 P CA -0.341 62.770 63.100 0.020 0.000 0.781 367 P CB 1.222 32.932 31.700 0.017 0.000 0.906 368 G N 0.051 108.835 108.800 -0.028 0.000 2.386 368 G HA2 0.136 4.096 3.960 0.000 0.000 0.302 368 G HA3 0.136 4.096 3.960 0.000 0.000 0.302 368 G C 0.232 175.075 174.900 -0.095 0.000 1.629 368 G CA -0.705 44.364 45.100 -0.052 0.000 0.917 368 G HN 0.237 nan 8.290 nan 0.000 0.676 369 V N 1.331 121.160 119.914 -0.140 0.000 2.343 369 V HA -0.114 4.006 4.120 0.000 0.000 0.247 369 V C 3.183 179.100 176.094 -0.296 0.000 1.051 369 V CA 3.323 65.452 62.300 -0.285 0.000 1.036 369 V CB -0.789 30.859 31.823 -0.292 0.000 0.654 369 V HN 1.240 nan 8.190 nan 0.000 0.451 370 A N -1.092 121.646 122.820 -0.138 0.000 2.019 370 A HA -0.206 4.114 4.320 0.000 0.000 0.219 370 A C 2.187 179.752 177.584 -0.032 0.000 1.164 370 A CA 1.311 53.316 52.037 -0.053 0.000 0.644 370 A CB -0.329 18.655 19.000 -0.027 0.000 0.805 370 A HN 0.540 nan 8.150 nan 0.000 0.449 371 Q N -0.335 119.438 119.800 -0.046 0.000 2.046 371 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 371 Q C 1.932 177.927 176.000 -0.008 0.000 0.975 371 Q CA 1.282 57.071 55.803 -0.023 0.000 0.836 371 Q CB -0.378 28.354 28.738 -0.010 0.000 0.896 371 Q HN 0.615 nan 8.270 nan 0.000 0.428 372 E N 0.271 120.450 120.200 -0.035 0.000 2.038 372 E HA -0.165 4.185 4.350 0.000 0.000 0.195 372 E C 1.924 178.601 176.600 0.129 0.000 1.000 372 E CA 1.164 57.572 56.400 0.012 0.000 0.803 372 E CB -0.242 29.439 29.700 -0.030 0.000 0.750 372 E HN 0.428 nan 8.360 nan 0.000 0.448 373 H N -1.022 118.051 119.070 0.005 0.000 2.491 373 H HA 0.044 4.600 4.556 0.000 0.000 0.290 373 H C 1.747 177.084 175.328 0.015 0.000 1.050 373 H CA 1.107 57.160 56.048 0.008 0.000 1.309 373 H CB -0.396 29.368 29.762 0.004 0.000 1.392 373 H HN 0.197 nan 8.280 nan 0.000 0.554 374 G N -0.847 108.028 108.800 0.126 0.000 3.042 374 G HA2 0.264 4.224 3.960 0.000 0.000 0.212 374 G HA3 0.264 4.224 3.960 0.000 0.000 0.212 374 G C 0.813 175.768 174.900 0.092 0.000 1.166 374 G CA 0.245 45.386 45.100 0.068 0.000 0.767 374 G HN 0.608 nan 8.290 nan 0.000 0.546 375 G N 0.305 109.182 108.800 0.128 0.000 2.303 375 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 375 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 375 G C 0.865 175.916 174.900 0.252 0.000 1.106 375 G CA 0.208 45.425 45.100 0.194 0.000 0.900 375 G HN 0.515 nan 8.290 nan 0.000 0.495 376 I N 0.008 120.645 120.570 0.111 0.000 2.335 376 I HA -0.079 4.091 4.170 0.000 0.000 0.251 376 I C 2.439 178.587 176.117 0.052 0.000 1.129 376 I CA 1.525 62.874 61.300 0.081 0.000 1.402 376 I CB -0.258 37.750 38.000 0.013 0.000 1.069 376 I HN 0.544 nan 8.210 nan 0.000 0.424 377 I N 1.090 121.672 120.570 0.021 0.000 2.099 377 I HA -0.355 3.815 4.170 0.000 0.000 0.239 377 I C 2.760 178.888 176.117 0.017 0.000 1.066 377 I CA 2.130 63.422 61.300 -0.014 0.000 1.324 377 I CB -0.631 37.361 38.000 -0.013 0.000 1.037 377 I HN 0.297 nan 8.210 nan 0.000 0.401 378 R N 0.325 120.842 120.500 0.029 0.000 2.092 378 R HA -0.164 4.176 4.340 0.000 0.000 0.231 378 R C 2.072 178.330 176.300 -0.070 0.000 1.119 378 R CA 1.695 57.775 56.100 -0.033 0.000 0.970 378 R CB -0.896 29.351 30.300 -0.088 0.000 0.864 378 R HN 0.399 nan 8.270 nan 0.000 0.440 379 H N 0.585 119.673 119.070 0.030 0.000 2.357 379 H HA 0.076 4.632 4.556 0.000 0.000 0.301 379 H C 2.318 177.694 175.328 0.080 0.000 1.082 379 H CA 1.810 57.889 56.048 0.052 0.000 1.342 379 H CB -0.376 29.422 29.762 0.061 0.000 1.389 379 H HN 0.481 nan 8.280 nan 0.000 0.511 380 G N 0.205 109.123 108.800 0.198 0.000 2.422 380 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 380 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 380 G C 1.868 176.867 174.900 0.164 0.000 1.146 380 G CA 0.794 46.014 45.100 0.199 0.000 0.769 380 G HN 0.521 nan 8.290 nan 0.000 0.547 381 A N 0.714 123.594 122.820 0.101 0.000 2.015 381 A HA 0.044 4.365 4.320 0.000 0.000 0.219 381 A C 2.253 179.920 177.584 0.138 0.000 1.163 381 A CA 1.781 53.881 52.037 0.105 0.000 0.646 381 A CB -0.293 18.747 19.000 0.067 0.000 0.806 381 A HN 0.401 nan 8.150 nan 0.000 0.448 382 K N -0.888 119.572 120.400 0.100 0.000 2.103 382 K HA -0.145 4.175 4.320 0.000 0.000 0.207 382 K C 1.821 178.513 176.600 0.153 0.000 1.048 382 K CA 1.403 57.740 56.287 0.084 0.000 0.930 382 K CB -0.306 32.218 32.500 0.039 0.000 0.716 382 K HN 0.417 nan 8.250 nan 0.000 0.444 383 L N 1.221 122.548 121.223 0.173 0.000 2.072 383 L HA -0.073 4.267 4.340 0.000 0.000 0.205 383 L C 1.801 178.829 176.870 0.263 0.000 1.079 383 L CA 1.378 56.333 54.840 0.193 0.000 0.752 383 L CB -0.313 41.877 42.059 0.218 0.000 0.906 383 L HN 0.116 nan 8.230 nan 0.000 0.436 384 L N -1.633 119.737 121.223 0.245 0.000 2.042 384 L HA -0.286 4.054 4.340 0.000 0.000 0.210 384 L C 2.545 179.538 176.870 0.206 0.000 1.076 384 L CA 1.833 56.802 54.840 0.214 0.000 0.749 384 L CB -0.932 41.222 42.059 0.157 0.000 0.893 384 L HN 0.342 nan 8.230 nan 0.000 0.432 385 Y N 0.646 120.997 120.300 0.086 0.000 2.163 385 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 385 Y C 2.522 178.453 175.900 0.052 0.000 1.136 385 Y CA 1.182 59.317 58.100 0.058 0.000 1.147 385 Y CB -0.374 38.109 38.460 0.038 0.000 0.987 385 Y HN 0.091 nan 8.280 nan 0.000 0.509 386 A N -0.607 122.410 122.820 0.327 0.000 1.883 386 A HA -0.230 4.090 4.320 0.000 0.000 0.217 386 A C 2.047 179.659 177.584 0.046 0.000 1.186 386 A CA 1.947 54.083 52.037 0.164 0.000 0.624 386 A CB -1.448 17.575 19.000 0.038 0.000 0.822 386 A HN 0.613 nan 8.150 nan 0.000 0.444 387 Y N 0.487 120.819 120.300 0.052 0.000 2.200 387 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 387 Y C 3.088 178.967 175.900 -0.036 0.000 1.137 387 Y CA 1.523 59.625 58.100 0.004 0.000 1.163 387 Y CB -0.450 38.005 38.460 -0.009 0.000 0.988 387 Y HN 0.280 nan 8.280 nan 0.000 0.518 388 S N -0.331 115.433 115.700 0.107 0.000 2.370 388 S HA -0.250 4.221 4.470 0.000 0.000 0.226 388 S C 1.989 176.545 174.600 -0.073 0.000 1.033 388 S CA 1.554 59.743 58.200 -0.018 0.000 1.011 388 S CB -0.315 62.830 63.200 -0.092 0.000 0.852 388 S HN 0.531 nan 8.310 nan 0.000 0.457 389 E N 1.213 121.337 120.200 -0.126 0.000 2.150 389 E HA -0.001 4.349 4.350 0.000 0.000 0.193 389 E C 0.688 177.263 176.600 -0.041 0.000 0.985 389 E CA 0.408 56.735 56.400 -0.120 0.000 0.814 389 E CB -0.078 29.559 29.700 -0.106 0.000 0.752 389 E HN 0.463 nan 8.360 nan 0.000 0.466 390 A N 0.647 123.459 122.820 -0.013 0.000 2.511 390 A HA 0.074 4.394 4.320 0.000 0.000 0.242 390 A C 0.960 178.534 177.584 -0.017 0.000 1.069 390 A CA 0.617 52.646 52.037 -0.014 0.000 0.763 390 A CB 0.360 19.358 19.000 -0.002 0.000 1.001 390 A HN 0.367 nan 8.150 nan 0.000 0.498 391 T N -0.363 114.170 114.554 -0.034 0.000 2.985 391 T HA 0.260 4.610 4.350 0.000 0.000 0.254 391 T C 0.655 175.328 174.700 -0.045 0.000 1.021 391 T CA 0.518 62.590 62.100 -0.047 0.000 0.957 391 T CB -1.213 67.613 68.868 -0.071 0.000 1.047 391 T HN 1.281 nan 8.240 nan 0.000 0.511 392 V N 0.260 120.153 119.914 -0.034 0.000 3.139 392 V HA 0.371 4.491 4.120 0.000 0.000 0.307 392 V C -2.684 173.409 176.094 -0.002 0.000 1.095 392 V CA -2.109 60.180 62.300 -0.018 0.000 1.160 392 V CB -0.490 31.326 31.823 -0.011 0.000 1.003 392 V HN 0.025 nan 8.190 nan 0.000 0.489 393 P HA 0.191 nan 4.420 nan 0.000 0.264 393 P C -0.796 176.522 177.300 0.030 0.000 1.183 393 P CA 0.395 63.504 63.100 0.015 0.000 0.763 393 P CB 0.120 31.834 31.700 0.022 0.000 0.807 394 K N 3.551 123.967 120.400 0.026 0.000 2.559 394 K HA 0.443 4.763 4.320 0.000 0.000 0.249 394 K C -0.823 175.776 176.600 -0.002 0.000 0.958 394 K CA -0.518 55.793 56.287 0.040 0.000 0.901 394 K CB 1.179 33.716 32.500 0.063 0.000 1.124 394 K HN 0.323 nan 8.250 nan 0.000 0.437 395 I N 2.467 123.029 120.570 -0.014 0.000 2.433 395 I HA 0.338 4.508 4.170 0.000 0.000 0.292 395 I C -0.010 176.032 176.117 -0.124 0.000 1.001 395 I CA -0.562 60.705 61.300 -0.055 0.000 1.119 395 I CB 1.668 39.645 38.000 -0.038 0.000 1.289 395 I HN 0.454 nan 8.210 nan 0.000 0.438 396 T N 5.482 119.944 114.554 -0.153 0.000 2.848 396 T HA 0.613 4.963 4.350 0.000 0.000 0.285 396 T C -0.347 174.218 174.700 -0.225 0.000 0.995 396 T CA -0.471 61.502 62.100 -0.212 0.000 0.970 396 T CB 2.281 71.032 68.868 -0.195 0.000 0.976 396 T HN 0.238 nan 8.240 nan 0.000 0.441 397 V N 4.655 124.375 119.914 -0.324 0.000 2.407 397 V HA 0.483 4.603 4.120 0.000 0.000 0.291 397 V C -0.232 175.723 176.094 -0.232 0.000 1.018 397 V CA -0.843 61.296 62.300 -0.269 0.000 0.842 397 V CB 1.325 32.956 31.823 -0.320 0.000 0.996 397 V HN 0.811 nan 8.190 nan 0.000 0.426 398 I N 5.553 126.017 120.570 -0.177 0.000 2.304 398 I HA 0.279 4.449 4.170 0.000 0.000 0.291 398 I C 0.877 176.827 176.117 -0.277 0.000 1.018 398 I CA -0.159 61.050 61.300 -0.153 0.000 1.260 398 I CB 1.408 39.379 38.000 -0.049 0.000 1.390 398 I HN 0.582 nan 8.210 nan 0.000 0.475 399 L N 5.302 126.316 121.223 -0.349 0.000 2.168 399 L HA 0.191 4.531 4.340 0.000 0.000 0.203 399 L C 1.769 178.513 176.870 -0.210 0.000 1.078 399 L CA 0.898 55.392 54.840 -0.577 0.000 0.780 399 L CB -0.054 41.661 42.059 -0.572 0.000 0.939 399 L HN 0.668 nan 8.230 nan 0.000 0.451 400 R N -1.069 119.364 120.500 -0.112 0.000 2.905 400 R HA 0.257 4.597 4.340 0.000 0.000 0.092 400 R C -0.584 175.679 176.300 -0.060 0.000 0.620 400 R CA -0.648 55.431 56.100 -0.035 0.000 0.438 400 R CB 0.608 30.909 30.300 0.002 0.000 0.367 400 R HN -0.182 nan 8.270 nan 0.000 0.325 401 K N 0.617 120.937 120.400 -0.133 0.000 2.382 401 K HA 0.389 4.709 4.320 0.000 0.000 0.275 401 K C -1.102 175.336 176.600 -0.269 0.000 1.009 401 K CA 0.488 56.576 56.287 -0.331 0.000 0.970 401 K CB 1.374 33.480 32.500 -0.658 0.000 0.934 401 K HN 0.459 nan 8.250 nan 0.000 0.479 402 A N 3.766 126.471 122.820 -0.192 0.000 2.872 402 A HA 0.314 4.634 4.320 0.000 0.000 0.305 402 A C -1.719 176.006 177.584 0.235 0.000 1.171 402 A CA -0.752 51.297 52.037 0.019 0.000 0.782 402 A CB 0.314 19.397 19.000 0.138 0.000 1.329 402 A HN 0.485 nan 8.150 nan 0.000 0.432 403 Y N 0.872 121.221 120.300 0.082 0.000 2.352 403 Y HA 0.653 5.203 4.550 0.000 0.000 0.339 403 Y C 1.206 177.181 175.900 0.125 0.000 0.992 403 Y CA -0.279 57.868 58.100 0.077 0.000 1.100 403 Y CB 1.235 39.730 38.460 0.059 0.000 1.192 403 Y HN 1.398 nan 8.280 nan 0.000 0.458 404 G N 2.043 111.015 108.800 0.286 0.000 2.566 404 G HA2 -0.294 3.666 3.960 0.000 0.000 0.280 404 G HA3 -0.294 3.666 3.960 0.000 0.000 0.280 404 G C 1.262 176.326 174.900 0.273 0.000 1.225 404 G CA 0.246 45.486 45.100 0.234 0.000 0.966 404 G HN 1.152 nan 8.290 nan 0.000 0.560 405 G N -0.162 108.797 108.800 0.266 0.000 2.448 405 G HA2 0.238 4.198 3.960 0.000 0.000 0.219 405 G HA3 0.238 4.198 3.960 0.000 0.000 0.219 405 G C 2.082 177.162 174.900 0.301 0.000 1.127 405 G CA 2.780 48.053 45.100 0.288 0.000 0.766 405 G HN 1.858 nan 8.290 nan 0.000 0.552 406 A N 0.306 123.268 122.820 0.236 0.000 1.898 406 A HA -0.027 4.293 4.320 0.000 0.000 0.216 406 A C 2.143 179.748 177.584 0.035 0.000 1.181 406 A CA 1.661 53.690 52.037 -0.012 0.000 0.620 406 A CB -0.670 18.230 19.000 -0.166 0.000 0.819 406 A HN 0.548 nan 8.150 nan 0.000 0.442 407 Y N 0.792 121.106 120.300 0.023 0.000 2.128 407 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 407 Y C 1.858 177.764 175.900 0.010 0.000 1.154 407 Y CA 1.911 60.020 58.100 0.015 0.000 1.149 407 Y CB -0.399 38.100 38.460 0.065 0.000 0.976 407 Y HN 0.266 nan 8.280 nan 0.000 0.505 408 I N 0.775 121.189 120.570 -0.261 0.000 2.226 408 I HA -0.185 3.985 4.170 0.000 0.000 0.245 408 I C 1.990 177.962 176.117 -0.242 0.000 1.100 408 I CA 0.584 61.687 61.300 -0.327 0.000 1.374 408 I CB -0.996 36.966 38.000 -0.063 0.000 1.057 408 I HN 0.338 nan 8.210 nan 0.000 0.413 412 S N -0.369 114.983 115.700 -0.579 0.000 2.600 412 S HA 0.409 4.879 4.470 0.000 0.000 0.265 412 S C 1.492 175.808 174.600 -0.473 0.000 1.325 412 S CA -0.103 57.768 58.200 -0.550 0.000 1.002 412 S CB 2.158 64.943 63.200 -0.692 0.000 0.921 412 S HN 0.194 nan 8.310 nan 0.000 0.554 413 K N 0.641 120.698 120.400 -0.571 0.000 2.211 413 K HA -0.165 4.155 4.320 0.000 0.000 0.204 413 K C 1.670 178.009 176.600 -0.434 0.000 1.047 413 K CA 1.796 57.803 56.287 -0.466 0.000 0.935 413 K CB -0.560 31.696 32.500 -0.408 0.000 0.728 413 K HN 0.798 nan 8.250 nan 0.000 0.452 414 H N -0.278 118.696 119.070 -0.160 0.000 2.502 414 H HA 0.043 4.599 4.556 0.000 0.000 0.283 414 H C 1.450 176.709 175.328 -0.115 0.000 1.015 414 H CA 1.009 56.974 56.048 -0.138 0.000 1.298 414 H CB 0.071 29.724 29.762 -0.183 0.000 1.411 414 H HN 0.181 nan 8.280 nan 0.000 0.556 415 L N -0.006 121.167 121.223 -0.083 0.000 2.591 415 L HA 0.189 4.529 4.340 0.000 0.000 0.228 415 L C 1.066 177.900 176.870 -0.060 0.000 1.133 415 L CA 0.521 55.322 54.840 -0.065 0.000 0.880 415 L CB 0.177 42.187 42.059 -0.081 0.000 1.033 415 L HN 0.381 nan 8.230 nan 0.000 0.450 416 G N 0.272 109.022 108.800 -0.083 0.000 2.145 416 G HA2 -0.171 3.789 3.960 0.000 0.000 0.176 416 G HA3 -0.171 3.789 3.960 0.000 0.000 0.176 416 G C 0.345 175.209 174.900 -0.060 0.000 1.013 416 G CA -0.196 44.870 45.100 -0.056 0.000 0.689 416 G HN 0.440 nan 8.290 nan 0.000 0.506 417 A N 0.130 122.886 122.820 -0.107 0.000 2.531 417 A HA 0.478 4.798 4.320 0.000 0.000 0.236 417 A C 0.678 178.225 177.584 -0.062 0.000 1.062 417 A CA 0.675 52.655 52.037 -0.095 0.000 0.760 417 A CB 0.352 19.259 19.000 -0.155 0.000 0.995 417 A HN 0.383 nan 8.150 nan 0.000 0.501 421 L N 3.538 124.706 121.223 -0.092 0.000 2.334 421 L HA 1.004 5.344 4.340 0.000 0.000 0.273 421 L C 0.234 177.070 176.870 -0.057 0.000 1.013 421 L CA -0.691 54.082 54.840 -0.112 0.000 0.816 421 L CB 2.061 44.035 42.059 -0.143 0.000 1.278 421 L HN 0.790 nan 8.230 nan 0.000 0.431 422 A N 1.446 124.245 122.820 -0.036 0.000 2.343 422 A HA 0.654 4.975 4.320 0.000 0.000 0.308 422 A C -1.392 176.279 177.584 0.145 0.000 1.092 422 A CA -0.504 51.541 52.037 0.012 0.000 0.751 422 A CB 0.679 19.643 19.000 -0.059 0.000 1.203 422 A HN 0.547 nan 8.150 nan 0.000 0.452 423 W N 2.386 123.630 121.300 -0.095 0.000 2.112 423 W HA 0.361 5.021 4.660 0.000 0.000 0.349 423 W C -1.850 174.608 176.519 -0.103 0.000 1.289 423 W CA -1.340 55.958 57.345 -0.079 0.000 1.256 423 W CB -0.307 29.127 29.460 -0.043 0.000 1.148 423 W HN 0.514 nan 8.180 nan 0.000 0.590 424 P HA -0.151 nan 4.420 nan 0.000 0.226 424 P C 1.354 178.705 177.300 0.086 0.000 1.153 424 P CA 1.959 65.089 63.100 0.050 0.000 0.777 424 P CB -0.022 31.715 31.700 0.061 0.000 0.794 425 S N -1.210 114.582 115.700 0.153 0.000 2.515 425 S HA 0.155 4.625 4.470 0.000 0.000 0.231 425 S C 1.187 175.840 174.600 0.089 0.000 0.987 425 S CA 0.042 58.321 58.200 0.131 0.000 0.936 425 S CB -1.003 62.303 63.200 0.177 0.000 0.766 425 S HN 0.149 nan 8.310 nan 0.000 0.528 426 A N 1.593 124.454 122.820 0.068 0.000 2.511 426 A HA 0.359 4.679 4.320 0.000 0.000 0.242 426 A C 0.267 177.872 177.584 0.034 0.000 1.069 426 A CA -0.086 51.964 52.037 0.021 0.000 0.763 426 A CB 0.012 19.006 19.000 -0.010 0.000 1.001 426 A HN 0.539 nan 8.150 nan 0.000 0.498 427 E N 2.255 122.492 120.200 0.061 0.000 2.255 427 E HA 0.527 4.877 4.350 0.000 0.000 0.256 427 E C -1.475 175.229 176.600 0.174 0.000 0.887 427 E CA -0.313 56.169 56.400 0.136 0.000 0.782 427 E CB 0.753 30.588 29.700 0.226 0.000 1.214 427 E HN 0.619 nan 8.360 nan 0.000 0.417 428 I N 3.455 124.075 120.570 0.084 0.000 2.362 428 I HA 0.694 4.864 4.170 0.000 0.000 0.289 428 I C -0.329 175.794 176.117 0.009 0.000 0.994 428 I CA -0.629 60.664 61.300 -0.011 0.000 1.158 428 I CB 1.710 39.598 38.000 -0.188 0.000 1.315 428 I HN 0.524 nan 8.210 nan 0.000 0.451 429 A N 5.192 128.041 122.820 0.049 0.000 2.574 429 A HA 0.623 4.943 4.320 0.000 0.000 0.297 429 A C -0.725 176.878 177.584 0.032 0.000 1.062 429 A CA -0.478 51.583 52.037 0.039 0.000 0.686 429 A CB 1.640 20.627 19.000 -0.023 0.000 1.285 429 A HN 0.438 nan 8.150 nan 0.000 0.403 433 P HA -0.150 nan 4.420 nan 0.000 0.216 433 P C 1.504 178.690 177.300 -0.190 0.000 1.154 433 P CA 1.359 64.365 63.100 -0.155 0.000 0.865 433 P CB 0.483 32.208 31.700 0.041 0.000 0.789 434 E N -0.666 119.464 120.200 -0.117 0.000 2.051 434 E HA -0.134 4.216 4.350 0.000 0.000 0.192 434 E C 2.196 178.725 176.600 -0.120 0.000 0.991 434 E CA 1.389 57.739 56.400 -0.082 0.000 0.799 434 E CB -0.882 28.800 29.700 -0.030 0.000 0.748 434 E HN 0.163 nan 8.360 nan 0.000 0.449 435 G N 0.494 109.214 108.800 -0.133 0.000 2.422 435 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 435 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 435 G C 1.598 176.381 174.900 -0.196 0.000 1.146 435 G CA 0.864 45.885 45.100 -0.131 0.000 0.769 435 G HN 0.405 nan 8.290 nan 0.000 0.547 436 A N 1.075 123.712 122.820 -0.305 0.000 1.897 436 A HA 0.406 4.726 4.320 0.000 0.000 0.215 436 A C 2.783 180.055 177.584 -0.520 0.000 1.181 436 A CA 1.950 53.728 52.037 -0.432 0.000 0.620 436 A CB -0.706 17.939 19.000 -0.591 0.000 0.821 436 A HN 0.704 nan 8.150 nan 0.000 0.443 437 A N 0.261 122.761 122.820 -0.533 0.000 1.969 437 A HA -0.164 4.156 4.320 0.000 0.000 0.218 437 A C 1.861 179.421 177.584 -0.040 0.000 1.169 437 A CA 1.658 53.559 52.037 -0.227 0.000 0.635 437 A CB -0.573 18.416 19.000 -0.020 0.000 0.810 437 A HN 0.522 nan 8.150 nan 0.000 0.445 438 N N -0.000 118.645 118.700 -0.090 0.000 2.244 438 N HA -0.054 4.686 4.740 0.000 0.000 0.183 438 N C 1.569 177.033 175.510 -0.077 0.000 1.016 438 N CA 1.317 54.337 53.050 -0.049 0.000 0.866 438 N CB -0.308 38.149 38.487 -0.051 0.000 0.980 438 N HN 0.595 nan 8.380 nan 0.000 0.430 439 I N 0.433 120.919 120.570 -0.141 0.000 2.296 439 I HA -0.098 4.072 4.170 0.000 0.000 0.242 439 I C 1.963 177.958 176.117 -0.203 0.000 1.087 439 I CA 0.611 61.822 61.300 -0.147 0.000 1.393 439 I CB -0.081 37.827 38.000 -0.154 0.000 1.093 439 I HN -0.041 nan 8.210 nan 0.000 0.421 440 I N 0.117 120.478 120.570 -0.348 0.000 2.226 440 I HA -0.262 3.908 4.170 0.000 0.000 0.245 440 I C 1.156 176.932 176.117 -0.568 0.000 1.100 440 I CA 1.649 62.617 61.300 -0.553 0.000 1.374 440 I CB -0.094 37.379 38.000 -0.878 0.000 1.057 440 I HN 0.103 nan 8.210 nan 0.000 0.413 441 F N 0.103 119.995 119.950 -0.097 0.000 2.730 441 F HA 0.121 4.648 4.527 0.000 0.000 0.295 441 F C 1.932 177.701 175.800 -0.051 0.000 1.143 441 F CA -0.216 57.747 58.000 -0.063 0.000 1.367 441 F CB -0.635 38.333 39.000 -0.053 0.000 0.970 441 F HN -0.262 nan 8.300 nan 0.000 0.514 442 K N 0.730 121.157 120.400 0.044 0.000 2.044 442 K HA -0.206 4.114 4.320 0.000 0.000 0.210 442 K C 2.336 178.957 176.600 0.037 0.000 1.049 442 K CA 1.895 58.196 56.287 0.023 0.000 0.927 442 K CB -0.250 32.239 32.500 -0.018 0.000 0.713 442 K HN 0.418 nan 8.250 nan 0.000 0.443 443 R N -0.017 120.505 120.500 0.037 0.000 2.066 443 R HA -0.030 4.310 4.340 0.000 0.000 0.232 443 R C 2.637 178.966 176.300 0.048 0.000 1.131 443 R CA 2.112 58.233 56.100 0.034 0.000 0.955 443 R CB -0.313 30.002 30.300 0.025 0.000 0.851 443 R HN 0.426 nan 8.270 nan 0.000 0.432 444 E N 0.259 120.510 120.200 0.084 0.000 2.085 444 E HA -0.200 4.150 4.350 0.000 0.000 0.194 444 E C 1.798 178.422 176.600 0.041 0.000 0.994 444 E CA 1.405 57.848 56.400 0.072 0.000 0.801 444 E CB -0.157 29.608 29.700 0.109 0.000 0.743 444 E HN 0.324 nan 8.360 nan 0.000 0.453 445 I N 0.721 121.322 120.570 0.052 0.000 2.142 445 I HA -0.273 3.897 4.170 0.000 0.000 0.240 445 I C 2.035 178.162 176.117 0.015 0.000 1.078 445 I CA 1.416 62.731 61.300 0.026 0.000 1.343 445 I CB -0.262 37.758 38.000 0.034 0.000 1.046 445 I HN 0.087 nan 8.210 nan 0.000 0.405 446 E N 0.739 120.950 120.200 0.018 0.000 2.268 446 E HA -0.125 4.225 4.350 0.000 0.000 0.195 446 E C 1.991 178.596 176.600 0.008 0.000 0.995 446 E CA 0.968 57.374 56.400 0.010 0.000 0.836 446 E CB -0.119 29.586 29.700 0.009 0.000 0.763 446 E HN 0.511 nan 8.360 nan 0.000 0.491 447 A N 1.260 124.087 122.820 0.012 0.000 2.251 447 A HA 0.038 4.358 4.320 0.000 0.000 0.209 447 A C 1.173 178.761 177.584 0.006 0.000 1.187 447 A CA 0.049 52.092 52.037 0.009 0.000 0.823 447 A CB -0.008 19.000 19.000 0.013 0.000 0.846 447 A HN 0.203 nan 8.150 nan 0.000 0.486 448 S N -1.281 114.421 115.700 0.003 0.000 2.646 448 S HA 0.379 4.850 4.470 0.000 0.000 0.276 448 S C 0.612 175.211 174.600 -0.002 0.000 1.222 448 S CA 0.127 58.326 58.200 -0.001 0.000 1.014 448 S CB 1.503 64.699 63.200 -0.006 0.000 0.991 448 S HN 0.084 nan 8.310 nan 0.000 0.533 449 S N 1.341 117.040 115.700 -0.003 0.000 2.650 449 S HA 0.183 4.653 4.470 0.000 0.000 0.219 449 S C 0.334 174.933 174.600 -0.003 0.000 0.960 449 S CA 0.043 58.242 58.200 -0.002 0.000 0.925 449 S CB -0.862 62.337 63.200 -0.002 0.000 0.775 449 S HN 0.769 nan 8.310 nan 0.000 0.525 450 N N 0.414 119.112 118.700 -0.005 0.000 2.839 450 N HA 0.259 4.999 4.740 0.000 0.000 0.230 450 N C -2.736 172.770 175.510 -0.006 0.000 1.388 450 N CA -1.534 51.513 53.050 -0.005 0.000 0.747 450 N CB 1.013 39.497 38.487 -0.006 0.000 1.411 450 N HN -0.195 nan 8.380 nan 0.000 0.556 451 P HA -0.124 nan 4.420 nan 0.000 0.216 451 P C 0.896 178.193 177.300 -0.005 0.000 1.150 451 P CA 1.225 64.323 63.100 -0.003 0.000 0.843 451 P CB 0.526 32.226 31.700 -0.000 0.000 0.787 452 E N -0.643 119.555 120.200 -0.004 0.000 2.150 452 E HA -0.139 4.211 4.350 0.000 0.000 0.193 452 E C 2.309 178.905 176.600 -0.006 0.000 0.985 452 E CA 1.640 58.038 56.400 -0.004 0.000 0.814 452 E CB -0.882 28.817 29.700 -0.002 0.000 0.752 452 E HN 0.408 nan 8.360 nan 0.000 0.466 453 E N 0.966 121.161 120.200 -0.008 0.000 2.046 453 E HA -0.142 4.209 4.350 0.000 0.000 0.190 453 E C 2.093 178.681 176.600 -0.020 0.000 0.982 453 E CA 1.877 58.270 56.400 -0.011 0.000 0.800 453 E CB -1.397 28.297 29.700 -0.010 0.000 0.756 453 E HN 0.440 nan 8.360 nan 0.000 0.449 454 T N -1.418 113.121 114.554 -0.025 0.000 2.821 454 T HA -0.168 4.182 4.350 0.000 0.000 0.267 454 T C 2.169 176.838 174.700 -0.052 0.000 1.046 454 T CA 1.396 63.470 62.100 -0.043 0.000 1.139 454 T CB -0.210 68.633 68.868 -0.042 0.000 0.871 454 T HN 0.411 nan 8.240 nan 0.000 0.454 455 R N 0.869 121.353 120.500 -0.027 0.000 2.091 455 R HA -0.053 4.287 4.340 0.000 0.000 0.238 455 R C 2.870 179.160 176.300 -0.016 0.000 1.136 455 R CA 1.368 57.459 56.100 -0.016 0.000 0.959 455 R CB -0.305 29.994 30.300 -0.002 0.000 0.856 455 R HN 0.427 nan 8.270 nan 0.000 0.437 456 R N 0.382 120.875 120.500 -0.012 0.000 2.066 456 R HA -0.125 4.215 4.340 0.000 0.000 0.232 456 R C 2.248 178.543 176.300 -0.008 0.000 1.131 456 R CA 1.767 57.865 56.100 -0.003 0.000 0.955 456 R CB 0.004 30.304 30.300 -0.000 0.000 0.851 456 R HN -0.003 nan 8.270 nan 0.000 0.432 457 K N 0.579 120.964 120.400 -0.026 0.000 2.063 457 K HA -0.087 4.234 4.320 0.000 0.000 0.208 457 K C 2.103 178.666 176.600 -0.061 0.000 1.048 457 K CA 1.487 57.751 56.287 -0.038 0.000 0.928 457 K CB -0.557 31.912 32.500 -0.053 0.000 0.713 457 K HN 0.327 nan 8.250 nan 0.000 0.442 458 L N -0.465 120.693 121.223 -0.110 0.000 2.179 458 L HA 0.063 4.403 4.340 0.000 0.000 0.208 458 L C 2.306 179.166 176.870 -0.016 0.000 1.096 458 L CA 0.901 55.615 54.840 -0.210 0.000 0.779 458 L CB -0.363 41.426 42.059 -0.450 0.000 0.922 458 L HN 0.177 nan 8.230 nan 0.000 0.443 459 I N -0.301 120.291 120.570 0.036 0.000 2.202 459 I HA -0.290 3.880 4.170 0.000 0.000 0.242 459 I C 2.901 179.102 176.117 0.140 0.000 1.091 459 I CA 1.439 62.799 61.300 0.101 0.000 1.368 459 I CB -0.251 37.781 38.000 0.053 0.000 1.058 459 I HN 0.202 nan 8.210 nan 0.000 0.410 460 E N 0.764 121.015 120.200 0.085 0.000 2.058 460 E HA -0.251 4.099 4.350 0.000 0.000 0.194 460 E C 2.158 178.820 176.600 0.104 0.000 0.997 460 E CA 1.910 58.360 56.400 0.083 0.000 0.801 460 E CB -0.351 29.376 29.700 0.046 0.000 0.746 460 E HN 0.579 nan 8.360 nan 0.000 0.450 461 E N -1.265 118.990 120.200 0.091 0.000 2.051 461 E HA -0.123 4.227 4.350 0.000 0.000 0.192 461 E C 1.779 178.513 176.600 0.224 0.000 0.991 461 E CA 1.200 57.666 56.400 0.110 0.000 0.799 461 E CB -0.903 28.824 29.700 0.045 0.000 0.748 461 E HN 0.763 nan 8.360 nan 0.000 0.449 462 Y N 1.436 121.840 120.300 0.174 0.000 2.081 462 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 462 Y C 2.246 178.292 175.900 0.245 0.000 1.163 462 Y CA 2.218 60.477 58.100 0.265 0.000 1.135 462 Y CB -0.170 38.404 38.460 0.190 0.000 0.970 462 Y HN 0.047 nan 8.280 nan 0.000 0.498 463 K N -0.417 120.150 120.400 0.279 0.000 2.074 463 K HA -0.273 4.047 4.320 0.000 0.000 0.209 463 K C 2.127 178.783 176.600 0.093 0.000 1.048 463 K CA 2.158 58.550 56.287 0.176 0.000 0.926 463 K CB -0.249 32.348 32.500 0.162 0.000 0.713 463 K HN 0.533 nan 8.250 nan 0.000 0.444 464 Q N 0.013 119.864 119.800 0.086 0.000 2.163 464 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 464 Q C 1.950 177.949 176.000 -0.002 0.000 0.954 464 Q CA 1.027 56.860 55.803 0.050 0.000 0.851 464 Q CB 0.247 29.013 28.738 0.046 0.000 0.928 464 Q HN 0.349 nan 8.270 nan 0.000 0.459 465 Q N -1.319 118.470 119.800 -0.018 0.000 2.376 465 Q HA 0.057 4.397 4.340 0.000 0.000 0.206 465 Q C 0.720 176.421 176.000 -0.497 0.000 0.921 465 Q CA 0.614 56.295 55.803 -0.203 0.000 0.911 465 Q CB 0.557 29.208 28.738 -0.146 0.000 1.032 465 Q HN 0.274 nan 8.270 nan 0.000 0.510 466 F N -1.715 118.074 119.950 -0.268 0.000 2.740 466 F HA 0.351 4.878 4.527 0.000 0.000 0.304 466 F C 1.501 177.121 175.800 -0.301 0.000 1.098 466 F CA 0.127 57.892 58.000 -0.391 0.000 1.258 466 F CB 0.665 39.157 39.000 -0.847 0.000 1.061 466 F HN -0.074 nan 8.300 nan 0.000 0.598 467 A N -0.036 122.742 122.820 -0.069 0.000 2.390 467 A HA 0.194 4.514 4.320 0.000 0.000 0.232 467 A C 0.425 178.030 177.584 0.035 0.000 1.233 467 A CA -0.271 51.774 52.037 0.013 0.000 0.907 467 A CB -1.036 18.015 19.000 0.085 0.000 0.967 467 A HN 0.339 nan 8.150 nan 0.000 0.512 468 N N 0.492 119.208 118.700 0.026 0.000 2.415 468 N HA 0.179 4.919 4.740 0.000 0.000 0.248 468 N C -1.718 173.782 175.510 -0.017 0.000 1.271 468 N CA -1.241 51.838 53.050 0.048 0.000 0.913 468 N CB 0.270 38.844 38.487 0.145 0.000 1.129 468 N HN -0.053 nan 8.380 nan 0.000 0.444 469 P HA -0.131 nan 4.420 nan 0.000 0.230 469 P C 0.286 177.424 177.300 -0.270 0.000 1.158 469 P CA 1.184 64.142 63.100 -0.237 0.000 0.769 469 P CB -0.105 31.388 31.700 -0.346 0.000 0.807 470 Y N -0.484 119.801 120.300 -0.026 0.000 2.457 470 Y HA -0.061 4.489 4.550 0.000 0.000 0.292 470 Y C 2.498 178.361 175.900 -0.061 0.000 1.125 470 Y CA 0.365 58.439 58.100 -0.042 0.000 1.254 470 Y CB -0.792 37.637 38.460 -0.053 0.000 1.012 470 Y HN -0.142 nan 8.280 nan 0.000 0.555 471 I N -0.069 120.532 120.570 0.051 0.000 2.193 471 I HA -0.221 3.949 4.170 0.000 0.000 0.240 471 I C 2.554 178.667 176.117 -0.006 0.000 1.084 471 I CA 1.325 62.623 61.300 -0.004 0.000 1.365 471 I CB -1.720 36.264 38.000 -0.026 0.000 1.064 471 I HN 0.155 nan 8.210 nan 0.000 0.410 472 A N 0.963 123.799 122.820 0.028 0.000 1.908 472 A HA -0.149 4.171 4.320 0.000 0.000 0.218 472 A C 2.513 180.086 177.584 -0.018 0.000 1.181 472 A CA 2.210 54.305 52.037 0.097 0.000 0.627 472 A CB -0.842 18.256 19.000 0.164 0.000 0.818 472 A HN 0.429 nan 8.150 nan 0.000 0.445 473 A N 0.186 122.992 122.820 -0.022 0.000 1.969 473 A HA -0.020 4.300 4.320 0.000 0.000 0.218 473 A C 2.409 179.963 177.584 -0.050 0.000 1.169 473 A CA 1.957 53.976 52.037 -0.030 0.000 0.635 473 A CB -0.890 18.096 19.000 -0.023 0.000 0.810 473 A HN 1.052 nan 8.150 nan 0.000 0.445 474 S N -0.577 115.094 115.700 -0.049 0.000 2.442 474 S HA -0.113 4.357 4.470 0.000 0.000 0.236 474 S C 1.704 176.216 174.600 -0.148 0.000 1.007 474 S CA 1.000 59.159 58.200 -0.069 0.000 0.965 474 S CB -0.261 62.909 63.200 -0.050 0.000 0.773 474 S HN 0.513 nan 8.310 nan 0.000 0.504 475 R N 0.492 120.820 120.500 -0.286 0.000 2.290 475 R HA 0.282 4.622 4.340 0.000 0.000 0.197 475 R C 1.741 177.782 176.300 -0.431 0.000 0.913 475 R CA 0.652 56.447 56.100 -0.509 0.000 1.040 475 R CB -0.611 28.958 30.300 -1.219 0.000 0.992 475 R HN 0.632 nan 8.270 nan 0.000 0.500 476 G N 0.835 109.489 108.800 -0.243 0.000 2.159 476 G HA2 -0.323 3.637 3.960 0.000 0.000 0.256 476 G HA3 -0.323 3.637 3.960 0.000 0.000 0.256 476 G C 0.474 175.392 174.900 0.030 0.000 0.977 476 G CA 0.406 45.455 45.100 -0.086 0.000 0.652 476 G HN 0.251 nan 8.290 nan 0.000 0.531 477 Y N -0.057 120.277 120.300 0.055 0.000 2.200 477 Y HA 0.228 4.778 4.550 0.000 0.000 0.290 477 Y C 2.040 177.940 175.900 0.000 0.000 1.137 477 Y CA 0.379 58.511 58.100 0.053 0.000 1.163 477 Y CB -0.561 38.018 38.460 0.199 0.000 0.988 477 Y HN 0.195 nan 8.280 nan 0.000 0.518 478 V N 2.495 122.504 119.914 0.157 0.000 2.432 478 V HA 0.096 4.217 4.120 0.000 0.000 0.275 478 V C 0.226 176.327 176.094 0.013 0.000 1.043 478 V CA -1.208 61.125 62.300 0.054 0.000 0.925 478 V CB 0.922 32.757 31.823 0.019 0.000 0.985 478 V HN 0.162 nan 8.190 nan 0.000 0.466 482 I N -0.745 119.758 120.570 -0.112 0.000 2.846 482 I HA 0.740 4.910 4.170 0.000 0.000 0.307 482 I C -0.207 175.841 176.117 -0.116 0.000 1.053 482 I CA -0.594 60.633 61.300 -0.122 0.000 1.050 482 I CB 1.963 39.797 38.000 -0.276 0.000 1.239 482 I HN 0.553 nan 8.210 nan 0.000 0.439 483 D N 4.680 125.023 120.400 -0.095 0.000 2.487 483 D HA 0.103 4.744 4.640 0.000 0.000 0.243 483 D C -1.724 174.369 176.300 -0.346 0.000 1.154 483 D CA -1.312 52.582 54.000 -0.177 0.000 0.876 483 D CB 1.664 42.410 40.800 -0.090 0.000 1.161 483 D HN 0.369 nan 8.370 nan 0.000 0.478 484 P HA -0.107 nan 4.420 nan 0.000 0.220 484 P C 0.827 177.814 177.300 -0.522 0.000 1.144 484 P CA 1.079 63.449 63.100 -1.215 0.000 0.800 484 P CB 0.203 30.805 31.700 -1.829 0.000 0.772 485 R N -0.528 119.786 120.500 -0.309 0.000 2.323 485 R HA -0.003 4.338 4.340 0.000 0.000 0.198 485 R C 1.193 177.472 176.300 -0.035 0.000 0.988 485 R CA 0.700 56.718 56.100 -0.137 0.000 1.041 485 R CB -0.265 29.969 30.300 -0.109 0.000 0.926 485 R HN 0.359 nan 8.270 nan 0.000 0.476 486 E N -1.036 119.168 120.200 0.006 0.000 2.501 486 E HA 0.058 4.409 4.350 0.000 0.000 0.201 486 E C 0.778 177.527 176.600 0.248 0.000 1.016 486 E CA 0.001 56.484 56.400 0.138 0.000 0.920 486 E CB 0.795 30.641 29.700 0.243 0.000 1.023 486 E HN 0.111 nan 8.360 nan 0.000 0.474 487 T N 0.955 115.619 114.554 0.184 0.000 2.708 487 T HA -0.193 4.157 4.350 0.000 0.000 0.266 487 T C 1.846 176.698 174.700 0.253 0.000 1.037 487 T CA 1.282 63.545 62.100 0.271 0.000 1.146 487 T CB -0.056 69.041 68.868 0.381 0.000 0.865 487 T HN 0.158 nan 8.240 nan 0.000 0.435 488 R N 1.167 121.783 120.500 0.194 0.000 2.073 488 R HA -0.075 4.265 4.340 0.000 0.000 0.234 488 R C 2.442 178.815 176.300 0.122 0.000 1.134 488 R CA 1.701 57.893 56.100 0.154 0.000 0.952 488 R CB -0.170 30.198 30.300 0.113 0.000 0.850 488 R HN 0.259 nan 8.270 nan 0.000 0.433 489 K N -0.739 119.719 120.400 0.096 0.000 2.103 489 K HA -0.202 4.118 4.320 0.000 0.000 0.207 489 K C 1.836 178.437 176.600 0.002 0.000 1.048 489 K CA 1.716 58.017 56.287 0.024 0.000 0.930 489 K CB -0.179 32.304 32.500 -0.028 0.000 0.716 489 K HN 0.235 nan 8.250 nan 0.000 0.444 490 Y N 0.833 121.157 120.300 0.041 0.000 2.200 490 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 490 Y C 1.199 177.120 175.900 0.035 0.000 1.137 490 Y CA 0.696 58.818 58.100 0.036 0.000 1.163 490 Y CB 0.004 38.489 38.460 0.043 0.000 0.988 490 Y HN -0.027 nan 8.280 nan 0.000 0.518 494 A N 1.631 124.480 122.820 0.047 0.000 1.898 494 A HA 0.042 4.362 4.320 0.000 0.000 0.216 494 A C 2.085 179.694 177.584 0.042 0.000 1.181 494 A CA 1.110 53.179 52.037 0.055 0.000 0.620 494 A CB -0.460 18.588 19.000 0.080 0.000 0.819 494 A HN 0.122 nan 8.150 nan 0.000 0.442 495 L N -0.806 120.444 121.223 0.046 0.000 2.201 495 L HA -0.161 4.179 4.340 0.000 0.000 0.212 495 L C 2.492 179.383 176.870 0.035 0.000 1.105 495 L CA 1.195 56.061 54.840 0.044 0.000 0.775 495 L CB -0.506 41.588 42.059 0.057 0.000 0.913 495 L HN 0.480 nan 8.230 nan 0.000 0.440 496 E N -0.242 119.976 120.200 0.029 0.000 2.031 496 E HA -0.198 4.152 4.350 0.000 0.000 0.193 496 E C 2.262 178.872 176.600 0.017 0.000 0.994 496 E CA 1.458 57.871 56.400 0.021 0.000 0.800 496 E CB -0.059 29.649 29.700 0.014 0.000 0.752 496 E HN 0.229 nan 8.360 nan 0.000 0.447 497 V N 0.723 120.647 119.914 0.016 0.000 2.295 497 V HA -0.296 3.825 4.120 0.000 0.000 0.246 497 V C 2.284 178.385 176.094 0.012 0.000 1.049 497 V CA 1.506 63.813 62.300 0.013 0.000 1.024 497 V CB -0.425 31.407 31.823 0.015 0.000 0.648 497 V HN 0.473 nan 8.190 nan 0.000 0.447 498 C N -0.147 119.162 119.300 0.015 0.000 2.466 498 C HA -0.060 4.400 4.460 0.000 0.000 0.283 498 C C 2.495 177.490 174.990 0.009 0.000 1.472 498 C CA 0.355 59.379 59.018 0.011 0.000 1.765 498 C CB -1.455 26.294 27.740 0.016 0.000 1.724 498 C HN 0.606 nan 8.230 nan 0.000 0.560 499 E N 0.792 121.000 120.200 0.014 0.000 2.209 499 E HA -0.174 4.176 4.350 0.000 0.000 0.196 499 E C 1.859 178.461 176.600 0.004 0.000 0.993 499 E CA 1.770 58.178 56.400 0.013 0.000 0.819 499 E CB 0.052 29.763 29.700 0.018 0.000 0.745 499 E HN 0.805 nan 8.360 nan 0.000 0.477 500 T N -1.726 112.827 114.554 -0.001 0.000 3.186 500 T HA 0.149 4.499 4.350 0.000 0.000 0.257 500 T C 0.376 175.062 174.700 -0.023 0.000 1.029 500 T CA -0.493 61.602 62.100 -0.009 0.000 0.916 500 T CB 0.090 68.957 68.868 -0.002 0.000 1.041 500 T HN -0.108 nan 8.240 nan 0.000 0.562 501 K N 1.872 122.255 120.400 -0.028 0.000 2.416 501 K HA 0.308 4.628 4.320 0.000 0.000 0.283 501 K C -1.150 175.397 176.600 -0.088 0.000 1.037 501 K CA -0.167 56.092 56.287 -0.047 0.000 0.995 501 K CB 0.388 32.865 32.500 -0.038 0.000 0.938 501 K HN 0.087 nan 8.250 nan 0.000 0.475 502 V N 4.896 124.734 119.914 -0.126 0.000 2.407 502 V HA 0.257 4.377 4.120 0.000 0.000 0.291 502 V C -0.783 175.113 176.094 -0.330 0.000 1.018 502 V CA -0.664 61.487 62.300 -0.248 0.000 0.842 502 V CB 1.434 33.107 31.823 -0.250 0.000 0.996 502 V HN 0.856 nan 8.190 nan 0.000 0.426 503 E N 3.337 123.303 120.200 -0.391 0.000 2.241 503 E HA 0.527 4.877 4.350 0.000 0.000 0.263 503 E C -1.617 174.765 176.600 -0.364 0.000 0.882 503 E CA -0.563 55.660 56.400 -0.296 0.000 0.769 503 E CB 1.555 31.172 29.700 -0.137 0.000 1.185 503 E HN 0.588 nan 8.360 nan 0.000 0.415 504 Y N 1.843 122.138 120.300 -0.009 0.000 2.326 504 Y HA 0.469 5.019 4.550 0.000 0.000 0.324 504 Y C 0.702 176.593 175.900 -0.015 0.000 1.291 504 Y CA -0.493 57.600 58.100 -0.011 0.000 1.348 504 Y CB 0.798 39.253 38.460 -0.009 0.000 1.294 504 Y HN 0.282 nan 8.280 nan 0.000 0.525 505 R N 0.645 121.251 120.500 0.177 0.000 2.795 505 R HA 0.466 4.806 4.340 0.000 0.000 0.275 505 R C -2.750 173.588 176.300 0.063 0.000 0.981 505 R CA -2.152 53.996 56.100 0.080 0.000 0.917 505 R CB 1.021 31.348 30.300 0.045 0.000 1.202 505 R HN 0.470 nan 8.270 nan 0.000 0.469 506 P HA 0.121 nan 4.420 nan 0.000 0.268 506 P C -0.615 176.691 177.300 0.009 0.000 1.204 506 P CA -0.142 62.966 63.100 0.013 0.000 0.768 506 P CB 0.505 32.207 31.700 0.003 0.000 0.842 507 K N 3.267 123.666 120.400 -0.001 0.000 2.472 507 K HA 0.102 4.423 4.320 0.000 0.000 0.280 507 K C 0.455 177.046 176.600 -0.015 0.000 1.028 507 K CA 0.553 56.836 56.287 -0.007 0.000 1.045 507 K CB 0.081 32.571 32.500 -0.016 0.000 0.902 507 K HN 0.523 nan 8.250 nan 0.000 0.478 508 K N 1.175 121.564 120.400 -0.018 0.000 2.587 508 K HA 0.204 4.524 4.320 0.000 0.000 0.276 508 K C -0.371 176.194 176.600 -0.058 0.000 0.956 508 K CA -1.056 55.203 56.287 -0.047 0.000 0.857 508 K CB 1.103 33.580 32.500 -0.038 0.000 1.431 508 K HN 0.091 nan 8.250 nan 0.000 0.420 509 K N 0.105 120.425 120.400 -0.133 0.000 2.097 509 K HA -0.110 4.210 4.320 0.000 0.000 0.206 509 K C -0.092 176.482 176.600 -0.043 0.000 1.049 509 K CA 2.045 58.260 56.287 -0.120 0.000 0.933 509 K CB -0.357 32.008 32.500 -0.226 0.000 0.717 509 K HN 0.826 nan 8.250 nan 0.000 0.442 510 H N -4.687 114.398 119.070 0.025 0.000 2.921 510 H HA 0.365 4.921 4.556 0.000 0.000 0.287 510 H C -0.214 175.147 175.328 0.056 0.000 1.434 510 H CA -0.747 55.322 56.048 0.035 0.000 1.178 510 H CB 0.216 29.990 29.762 0.019 0.000 1.836 510 H HN 0.023 nan 8.280 nan 0.000 0.495 511 G N -0.775 108.182 108.800 0.261 0.000 2.508 511 G HA2 0.308 4.268 3.960 0.000 0.000 0.278 511 G HA3 0.308 4.268 3.960 0.000 0.000 0.278 511 G C -0.495 174.556 174.900 0.252 0.000 1.389 511 G CA -0.408 44.849 45.100 0.261 0.000 1.050 511 G HN 0.763 nan 8.290 nan 0.000 0.522 512 N N -0.837 117.971 118.700 0.181 0.000 2.723 512 N HA 0.145 4.885 4.740 0.000 0.000 0.290 512 N C -0.216 175.257 175.510 -0.061 0.000 1.882 512 N CA -0.558 52.536 53.050 0.073 0.000 0.851 512 N CB -0.058 38.478 38.487 0.082 0.000 1.234 512 N HN 0.448 nan 8.380 nan 0.000 0.491 513 I N 1.061 121.424 120.570 -0.346 0.000 2.880 513 I HA 0.071 4.241 4.170 0.000 0.000 0.296 513 I C -1.723 174.217 176.117 -0.295 0.000 1.220 513 I CA -0.927 59.952 61.300 -0.702 0.000 1.435 513 I CB 0.722 38.115 38.000 -1.012 0.000 1.339 513 I HN 0.283 nan 8.210 nan 0.000 0.583 514 P HA 0.176 nan 4.420 nan 0.000 0.268 514 P C -0.876 176.318 177.300 -0.178 0.000 1.205 514 P CA 0.187 63.202 63.100 -0.141 0.000 0.771 514 P CB 0.542 32.187 31.700 -0.093 0.000 0.858 515 L N 0.000 121.124 121.223 -0.165 0.000 2.949 515 L HA 0.000 4.340 4.340 0.000 0.000 0.249 515 L CA 0.000 54.738 54.840 -0.171 0.000 0.813 515 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 515 L HN 0.000 nan 8.230 nan 0.000 0.502