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 3fce_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLLEQIEKW AAETPDQTAF VWRDAKITYK QLKEDSDALA HWISSEYPDD DATA SEQUENCE RSPIMVYGHM QPEMIINFLG CVKAGHAYIP VDLSIPADRV QRIAENSGAK DATA SEQUENCE LLLSATAVTV TDLPVRIVSE DNLKDIFFTH KGNTPNPEHA VKGDENFYII DATA SEQUENCE YTSGXXXXPK GVQITYNCLV SFTKWAVEDF NLQTGQVFLN QAPFSFDLSV DATA SEQUENCE MDIYPSLVTG GTLWAIDKDM IARPKDLFAS LEQSDIQVWT STPSFAEMCL DATA SEQUENCE MEASFSESML PNMKTFLFCG EVLPNEVARK LIERFPKATI MNTYGPTEAT DATA SEQUENCE VAVTGIHVTE EVLDQYKSLP VGYCKSDCRL LIMKEDGTIA PDGEKGEIVI DATA SEQUENCE VGPSVSVGYL GSPELTEKAF TMIDGERAYK TGDAGYVENG LLFYNGRLDF DATA SEQUENCE QIKLHGYRME LEEIEHHLRA CSYVEGAVIV PIKKGEKYDY LLAVVVPGEH DATA SEQUENCE SFEKEFKLTS AIKKELNERL PNYMIPRKFM YQSSIPMTPN GKVDRKKLLS DATA SEQUENCE EVTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.330 55.300 0.049 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 K N 1.970 122.438 120.400 0.114 0.000 2.469 2 K HA 0.358 4.689 4.320 0.019 0.000 0.274 2 K C 1.055 177.784 176.600 0.215 0.000 0.983 2 K CA 0.191 56.598 56.287 0.201 0.000 0.974 2 K CB 1.269 33.861 32.500 0.154 0.000 0.913 2 K HN 0.580 nan 8.250 nan 0.000 0.493 3 L N 4.310 125.709 121.223 0.294 0.000 1.997 3 L HA -0.253 4.098 4.340 0.019 0.000 0.216 3 L C 1.805 178.824 176.870 0.248 0.000 1.074 3 L CA 1.841 56.798 54.840 0.195 0.000 0.763 3 L CB -0.420 41.691 42.059 0.087 0.000 0.890 3 L HN 0.691 nan 8.230 nan 0.000 0.434 4 L N -0.915 120.491 121.223 0.305 0.000 2.083 4 L HA -0.207 4.144 4.340 0.019 0.000 0.209 4 L C 2.526 179.511 176.870 0.192 0.000 1.083 4 L CA 1.500 56.501 54.840 0.268 0.000 0.752 4 L CB -0.618 41.596 42.059 0.257 0.000 0.899 4 L HN 0.411 nan 8.230 nan 0.000 0.433 5 E N 0.083 120.374 120.200 0.151 0.000 2.106 5 E HA -0.249 4.112 4.350 0.019 0.000 0.192 5 E C 2.088 178.729 176.600 0.070 0.000 0.984 5 E CA 1.215 57.670 56.400 0.092 0.000 0.806 5 E CB -0.080 29.659 29.700 0.064 0.000 0.750 5 E HN 0.666 nan 8.360 nan 0.000 0.458 6 Q N 0.343 120.203 119.800 0.099 0.000 2.369 6 Q HA -0.037 4.314 4.340 0.019 0.000 0.206 6 Q C 1.992 178.097 176.000 0.175 0.000 0.963 6 Q CA 0.800 56.656 55.803 0.087 0.000 0.894 6 Q CB -0.079 28.725 28.738 0.111 0.000 0.965 6 Q HN 0.319 nan 8.270 nan 0.000 0.475 7 I N 0.857 121.566 120.570 0.232 0.000 2.296 7 I HA -0.142 4.039 4.170 0.019 0.000 0.242 7 I C 2.106 178.401 176.117 0.297 0.000 1.087 7 I CA 0.875 62.381 61.300 0.344 0.000 1.393 7 I CB 0.027 38.221 38.000 0.324 0.000 1.093 7 I HN 0.144 nan 8.210 nan 0.000 0.421 8 E N 1.320 121.633 120.200 0.187 0.000 2.209 8 E HA -0.275 4.086 4.350 0.019 0.000 0.196 8 E C 2.043 178.660 176.600 0.027 0.000 0.993 8 E CA 1.062 57.540 56.400 0.131 0.000 0.819 8 E CB -0.071 29.687 29.700 0.097 0.000 0.745 8 E HN 0.215 nan 8.360 nan 0.000 0.477 9 K N -0.529 119.816 120.400 -0.092 0.000 2.152 9 K HA -0.195 4.137 4.320 0.019 0.000 0.206 9 K C 1.295 177.635 176.600 -0.433 0.000 1.048 9 K CA 1.642 57.741 56.287 -0.313 0.000 0.933 9 K CB -0.256 31.945 32.500 -0.498 0.000 0.721 9 K HN 0.250 nan 8.250 nan 0.000 0.447 10 W N 0.245 121.465 121.300 -0.134 0.000 2.584 10 W HA 0.103 4.775 4.660 0.020 0.000 0.264 10 W C 2.235 178.652 176.519 -0.171 0.000 1.264 10 W CA 0.429 57.601 57.345 -0.288 0.000 1.306 10 W CB 0.028 29.049 29.460 -0.732 0.000 1.110 10 W HN 0.163 nan 8.180 nan 0.000 0.606 11 A N 0.380 123.281 122.820 0.135 0.000 2.014 11 A HA 0.075 4.406 4.320 0.019 0.000 0.218 11 A C 2.066 179.700 177.584 0.083 0.000 1.163 11 A CA 1.872 54.012 52.037 0.173 0.000 0.652 11 A CB -0.796 18.305 19.000 0.168 0.000 0.808 11 A HN 0.169 nan 8.150 nan 0.000 0.449 12 A N -0.614 122.214 122.820 0.014 0.000 1.911 12 A HA 0.073 4.404 4.320 0.019 0.000 0.212 12 A C 1.918 179.485 177.584 -0.027 0.000 1.189 12 A CA 1.165 53.193 52.037 -0.015 0.000 0.639 12 A CB -0.189 18.781 19.000 -0.050 0.000 0.839 12 A HN 0.341 nan 8.150 nan 0.000 0.449 13 E N -0.529 119.627 120.200 -0.074 0.000 2.076 13 E HA -0.039 4.322 4.350 0.019 0.000 0.190 13 E C 0.577 177.203 176.600 0.043 0.000 0.979 13 E CA 1.436 57.798 56.400 -0.062 0.000 0.807 13 E CB -0.384 29.193 29.700 -0.204 0.000 0.761 13 E HN 0.364 nan 8.360 nan 0.000 0.454 14 T N 2.431 117.050 114.554 0.109 0.000 3.585 14 T HA 0.176 4.537 4.350 0.019 0.000 0.252 14 T C -2.129 172.665 174.700 0.156 0.000 1.382 14 T CA -1.724 60.462 62.100 0.144 0.000 1.584 14 T CB 0.624 69.612 68.868 0.199 0.000 0.892 14 T HN -0.147 nan 8.240 nan 0.000 0.671 15 P HA -0.071 nan 4.420 nan 0.000 0.216 15 P C 0.486 177.876 177.300 0.151 0.000 1.150 15 P CA 1.255 64.440 63.100 0.143 0.000 0.843 15 P CB 0.316 32.069 31.700 0.089 0.000 0.787 16 D N -1.229 119.245 120.400 0.123 0.000 2.339 16 D HA 0.036 4.687 4.640 0.019 0.000 0.217 16 D C 0.960 177.334 176.300 0.124 0.000 1.050 16 D CA 0.329 54.392 54.000 0.105 0.000 0.856 16 D CB -0.283 40.561 40.800 0.073 0.000 0.922 16 D HN 0.250 nan 8.370 nan 0.000 0.518 17 Q N 0.724 120.632 119.800 0.181 0.000 2.327 17 Q HA 0.142 4.493 4.340 0.019 0.000 0.254 17 Q C -0.426 175.708 176.000 0.223 0.000 0.952 17 Q CA 0.043 55.964 55.803 0.197 0.000 0.884 17 Q CB 0.735 29.602 28.738 0.216 0.000 1.224 17 Q HN -0.163 nan 8.270 nan 0.000 0.422 18 T N 3.527 118.166 114.554 0.140 0.000 2.870 18 T HA 0.363 4.725 4.350 0.019 0.000 0.300 18 T C 0.523 175.232 174.700 0.015 0.000 0.989 18 T CA 0.276 62.414 62.100 0.065 0.000 1.139 18 T CB 0.991 69.891 68.868 0.054 0.000 0.920 18 T HN 0.720 nan 8.240 nan 0.000 0.537 19 A N 3.304 125.999 122.820 -0.208 0.000 2.014 19 A HA 0.496 4.827 4.320 0.019 0.000 0.210 19 A C 0.257 177.748 177.584 -0.154 0.000 1.188 19 A CA 0.164 51.887 52.037 -0.524 0.000 0.731 19 A CB 0.250 18.536 19.000 -1.190 0.000 0.858 19 A HN 0.711 nan 8.150 nan 0.000 0.464 20 F N -1.265 118.547 119.950 -0.231 0.000 2.622 20 F HA 0.520 5.056 4.527 0.015 0.000 0.318 20 F C -1.383 174.342 175.800 -0.124 0.000 1.135 20 F CA -0.865 57.038 58.000 -0.162 0.000 1.015 20 F CB 1.920 40.797 39.000 -0.206 0.000 1.275 20 F HN 0.019 nan 8.300 nan 0.000 0.457 21 V N 6.195 125.796 119.914 -0.522 0.000 2.760 21 V HA 0.695 4.827 4.120 0.019 0.000 0.309 21 V C -2.518 173.216 176.094 -0.599 0.000 1.077 21 V CA -0.427 61.634 62.300 -0.398 0.000 0.910 21 V CB 2.012 33.598 31.823 -0.396 0.000 1.008 21 V HN 0.842 nan 8.190 nan 0.000 0.424 22 W N 8.505 129.515 121.300 -0.484 0.000 2.687 22 W HA 0.762 5.422 4.660 -0.001 0.000 0.328 22 W C 0.281 176.597 176.519 -0.338 0.000 1.012 22 W CA -0.576 56.513 57.345 -0.427 0.000 1.262 22 W CB 1.122 30.506 29.460 -0.126 0.000 1.331 22 W HN 1.034 nan 8.180 nan 0.000 0.433 23 R N 2.018 122.003 120.500 -0.858 0.000 3.869 23 R HA -0.305 4.046 4.340 0.019 0.000 0.424 23 R C 0.599 176.576 176.300 -0.538 0.000 0.241 23 R CA 2.213 57.855 56.100 -0.763 0.000 1.351 23 R CB -1.143 28.521 30.300 -1.060 0.000 0.979 23 R HN 0.556 nan 8.270 nan 0.000 0.572 24 D N 0.789 120.914 120.400 -0.457 0.000 2.350 24 D HA 0.205 4.856 4.640 0.019 0.000 0.213 24 D C -0.127 176.054 176.300 -0.198 0.000 1.031 24 D CA 0.785 54.622 54.000 -0.271 0.000 0.861 24 D CB 0.294 40.973 40.800 -0.202 0.000 0.926 24 D HN 0.433 nan 8.370 nan 0.000 0.520 25 A N 1.834 124.535 122.820 -0.198 0.000 2.309 25 A HA 0.406 4.738 4.320 0.019 0.000 0.290 25 A C 0.397 177.983 177.584 0.003 0.000 1.206 25 A CA -0.282 51.739 52.037 -0.025 0.000 0.850 25 A CB 0.370 19.465 19.000 0.158 0.000 1.118 25 A HN 0.064 nan 8.150 nan 0.000 0.523 26 K N 2.235 122.634 120.400 -0.001 0.000 2.482 26 K HA 0.818 5.149 4.320 0.019 0.000 0.257 26 K C -1.668 174.935 176.600 0.006 0.000 0.969 26 K CA -0.676 55.613 56.287 0.003 0.000 0.842 26 K CB 2.047 34.522 32.500 -0.041 0.000 1.359 26 K HN 0.558 nan 8.250 nan 0.000 0.441 27 I N 1.685 122.257 120.570 0.003 0.000 2.656 27 I HA 0.239 4.421 4.170 0.019 0.000 0.292 27 I C -0.537 175.540 176.117 -0.066 0.000 1.144 27 I CA -0.411 60.862 61.300 -0.045 0.000 1.038 27 I CB 2.566 40.510 38.000 -0.093 0.000 1.244 27 I HN 1.005 nan 8.210 nan 0.000 0.420 28 T N 2.466 116.991 114.554 -0.048 0.000 2.847 28 T HA 0.265 4.626 4.350 0.019 0.000 0.279 28 T C 0.919 175.591 174.700 -0.046 0.000 0.984 28 T CA 0.053 62.147 62.100 -0.010 0.000 0.988 28 T CB 0.769 69.669 68.868 0.053 0.000 1.040 28 T HN 0.535 nan 8.240 nan 0.000 0.528 29 Y N 0.248 120.572 120.300 0.040 0.000 2.224 29 Y HA 0.000 4.562 4.550 0.020 0.000 0.289 29 Y C 2.792 178.717 175.900 0.040 0.000 1.146 29 Y CA 1.734 59.867 58.100 0.055 0.000 1.182 29 Y CB -0.211 38.318 38.460 0.115 0.000 0.983 29 Y HN 0.710 nan 8.280 nan 0.000 0.524 30 K N 0.370 120.876 120.400 0.176 0.000 2.026 30 K HA -0.257 4.075 4.320 0.019 0.000 0.208 30 K C 1.924 178.546 176.600 0.035 0.000 1.048 30 K CA 1.943 58.290 56.287 0.100 0.000 0.929 30 K CB -0.150 32.397 32.500 0.079 0.000 0.713 30 K HN 0.386 nan 8.250 nan 0.000 0.439 31 Q N 0.350 120.149 119.800 -0.002 0.000 2.124 31 Q HA -0.170 4.181 4.340 0.019 0.000 0.202 31 Q C 2.164 178.098 176.000 -0.109 0.000 0.977 31 Q CA 1.254 57.020 55.803 -0.062 0.000 0.850 31 Q CB -0.164 28.527 28.738 -0.079 0.000 0.901 31 Q HN 0.264 nan 8.270 nan 0.000 0.429 32 L N 1.489 122.649 121.223 -0.105 0.000 2.012 32 L HA -0.210 4.141 4.340 0.019 0.000 0.210 32 L C 2.220 179.047 176.870 -0.071 0.000 1.073 32 L CA 1.938 56.695 54.840 -0.138 0.000 0.748 32 L CB -0.467 41.490 42.059 -0.169 0.000 0.891 32 L HN 0.037 nan 8.230 nan 0.000 0.431 33 K N -0.541 119.863 120.400 0.006 0.000 2.026 33 K HA -0.207 4.124 4.320 0.019 0.000 0.208 33 K C 1.944 178.553 176.600 0.014 0.000 1.048 33 K CA 1.807 58.118 56.287 0.041 0.000 0.929 33 K CB -0.166 32.382 32.500 0.080 0.000 0.713 33 K HN 0.505 nan 8.250 nan 0.000 0.439 34 E N 0.570 120.765 120.200 -0.008 0.000 2.033 34 E HA -0.217 4.144 4.350 0.019 0.000 0.199 34 E C 1.859 178.437 176.600 -0.036 0.000 1.011 34 E CA 1.833 58.224 56.400 -0.015 0.000 0.815 34 E CB -0.113 29.571 29.700 -0.028 0.000 0.755 34 E HN 0.364 nan 8.360 nan 0.000 0.451 35 D N -0.113 120.198 120.400 -0.147 0.000 2.117 35 D HA -0.120 4.531 4.640 0.019 0.000 0.197 35 D C 2.013 178.266 176.300 -0.078 0.000 0.987 35 D CA 0.901 54.732 54.000 -0.283 0.000 0.829 35 D CB -0.466 39.851 40.800 -0.805 0.000 0.961 35 D HN -0.021 nan 8.370 nan 0.000 0.460 36 S N 0.142 115.803 115.700 -0.065 0.000 2.368 36 S HA -0.169 4.312 4.470 0.019 0.000 0.225 36 S C 1.489 176.151 174.600 0.104 0.000 1.030 36 S CA 1.338 59.556 58.200 0.029 0.000 0.999 36 S CB -0.136 63.070 63.200 0.010 0.000 0.844 36 S HN 0.048 nan 8.310 nan 0.000 0.459 37 D N 1.245 121.702 120.400 0.095 0.000 2.097 37 D HA 0.010 4.661 4.640 0.019 0.000 0.195 37 D C 2.269 178.684 176.300 0.191 0.000 0.989 37 D CA 1.350 55.429 54.000 0.133 0.000 0.827 37 D CB -0.712 40.146 40.800 0.098 0.000 0.966 37 D HN 0.470 nan 8.370 nan 0.000 0.456 38 A N 1.010 123.940 122.820 0.183 0.000 1.883 38 A HA -0.153 4.179 4.320 0.019 0.000 0.217 38 A C 2.290 180.045 177.584 0.286 0.000 1.186 38 A CA 0.991 53.180 52.037 0.253 0.000 0.624 38 A CB -0.845 18.314 19.000 0.265 0.000 0.822 38 A HN 0.291 nan 8.150 nan 0.000 0.444 39 L N -0.892 120.497 121.223 0.278 0.000 2.056 39 L HA -0.160 4.192 4.340 0.019 0.000 0.207 39 L C 2.883 179.904 176.870 0.252 0.000 1.078 39 L CA 1.569 56.543 54.840 0.225 0.000 0.749 39 L CB -0.567 41.641 42.059 0.249 0.000 0.901 39 L HN 0.443 nan 8.230 nan 0.000 0.433 40 A N -1.186 121.771 122.820 0.227 0.000 1.902 40 A HA -0.295 4.036 4.320 0.019 0.000 0.217 40 A C 2.222 179.943 177.584 0.228 0.000 1.181 40 A CA 1.617 53.777 52.037 0.205 0.000 0.623 40 A CB -1.012 18.099 19.000 0.186 0.000 0.818 40 A HN 0.635 nan 8.150 nan 0.000 0.443 41 H N -2.342 116.840 119.070 0.188 0.000 2.353 41 H HA -0.216 4.351 4.556 0.018 0.000 0.300 41 H C 2.010 177.453 175.328 0.192 0.000 1.090 41 H CA 2.205 58.381 56.048 0.213 0.000 1.327 41 H CB -0.326 29.602 29.762 0.277 0.000 1.383 41 H HN 0.718 nan 8.280 nan 0.000 0.508 42 W N 1.436 122.717 121.300 -0.032 0.000 2.379 42 W HA -0.116 4.556 4.660 0.020 0.000 0.307 42 W C 2.449 178.903 176.519 -0.108 0.000 1.200 42 W CA 1.634 58.791 57.345 -0.313 0.000 1.297 42 W CB -0.612 28.509 29.460 -0.564 0.000 1.140 42 W HN 0.101 nan 8.180 nan 0.000 0.507 43 I N 0.021 120.679 120.570 0.147 0.000 2.163 43 I HA -0.386 3.796 4.170 0.019 0.000 0.243 43 I C 2.713 178.782 176.117 -0.079 0.000 1.085 43 I CA 1.867 63.159 61.300 -0.014 0.000 1.347 43 I CB -1.099 36.911 38.000 0.016 0.000 1.044 43 I HN -0.003 nan 8.210 nan 0.000 0.408 44 S N 0.403 116.079 115.700 -0.041 0.000 2.399 44 S HA -0.181 4.301 4.470 0.019 0.000 0.231 44 S C 2.189 176.698 174.600 -0.152 0.000 1.022 44 S CA 1.872 60.036 58.200 -0.059 0.000 0.983 44 S CB -0.275 62.917 63.200 -0.014 0.000 0.803 44 S HN 0.627 nan 8.310 nan 0.000 0.480 45 S N 0.139 115.693 115.700 -0.242 0.000 2.436 45 S HA 0.137 4.618 4.470 0.019 0.000 0.228 45 S C 1.588 175.965 174.600 -0.372 0.000 1.014 45 S CA 0.338 58.382 58.200 -0.261 0.000 0.950 45 S CB -0.262 62.827 63.200 -0.184 0.000 0.784 45 S HN 0.452 nan 8.310 nan 0.000 0.504 46 E N 0.351 120.207 120.200 -0.574 0.000 2.250 46 E HA 0.116 4.478 4.350 0.019 0.000 0.192 46 E C -0.481 175.575 176.600 -0.906 0.000 0.986 46 E CA 0.622 56.530 56.400 -0.820 0.000 0.849 46 E CB 0.073 29.032 29.700 -1.235 0.000 0.797 46 E HN 0.762 nan 8.360 nan 0.000 0.482 47 Y N 0.591 120.728 120.300 -0.271 0.000 2.511 47 Y HA 0.206 4.767 4.550 0.019 0.000 0.356 47 Y C -1.673 174.162 175.900 -0.107 0.000 1.002 47 Y CA -2.072 55.944 58.100 -0.141 0.000 1.127 47 Y CB 0.901 39.320 38.460 -0.070 0.000 1.137 47 Y HN -0.046 nan 8.280 nan 0.000 0.652 48 P HA -0.238 nan 4.420 nan 0.000 0.219 48 P C 0.227 177.470 177.300 -0.096 0.000 1.161 48 P CA 1.980 65.029 63.100 -0.085 0.000 0.909 48 P CB 0.573 32.221 31.700 -0.088 0.000 0.793 49 D N -1.502 118.862 120.400 -0.059 0.000 2.535 49 D HA 0.126 4.777 4.640 0.019 0.000 0.229 49 D C -0.141 176.123 176.300 -0.061 0.000 1.238 49 D CA -0.124 53.830 54.000 -0.076 0.000 0.824 49 D CB -0.199 40.568 40.800 -0.055 0.000 1.045 49 D HN 0.242 nan 8.370 nan 0.000 0.500 50 D N -0.127 120.269 120.400 -0.007 0.000 2.193 50 D HA 0.285 4.936 4.640 0.019 0.000 0.249 50 D C 0.561 176.755 176.300 -0.176 0.000 1.034 50 D CA -0.343 53.664 54.000 0.011 0.000 0.902 50 D CB 0.874 41.788 40.800 0.190 0.000 1.182 50 D HN -0.329 nan 8.370 nan 0.000 0.436 51 R N 1.936 122.261 120.500 -0.292 0.000 2.637 51 R HA 0.229 4.580 4.340 0.019 0.000 0.446 51 R C -0.534 175.555 176.300 -0.352 0.000 1.024 51 R CA -0.444 55.263 56.100 -0.655 0.000 1.080 51 R CB 0.078 30.137 30.300 -0.401 0.000 1.421 51 R HN 0.311 nan 8.270 nan 0.000 0.593 52 S N 3.412 119.059 115.700 -0.088 0.000 2.572 52 S HA 0.202 4.683 4.470 0.019 0.000 0.279 52 S C -2.072 172.591 174.600 0.105 0.000 1.341 52 S CA -0.620 57.589 58.200 0.015 0.000 1.043 52 S CB 0.628 63.838 63.200 0.016 0.000 0.887 52 S HN 0.154 nan 8.310 nan 0.000 0.516 53 P HA 0.214 nan 4.420 nan 0.000 0.269 53 P C -0.920 176.419 177.300 0.065 0.000 1.209 53 P CA -0.000 63.140 63.100 0.067 0.000 0.776 53 P CB 0.360 32.089 31.700 0.050 0.000 0.876 54 I N 2.975 123.594 120.570 0.081 0.000 2.404 54 I HA 0.322 4.504 4.170 0.019 0.000 0.293 54 I C 0.851 177.041 176.117 0.122 0.000 0.992 54 I CA -0.986 60.342 61.300 0.047 0.000 1.149 54 I CB 1.404 39.402 38.000 -0.004 0.000 1.315 54 I HN 0.141 nan 8.210 nan 0.000 0.446 55 M N 5.748 125.409 119.600 0.102 0.000 2.211 55 M HA 0.319 4.810 4.480 0.019 0.000 0.356 55 M C -0.755 175.655 176.300 0.183 0.000 1.216 55 M CA -0.330 55.058 55.300 0.147 0.000 1.134 55 M CB 1.194 33.852 32.600 0.097 0.000 1.564 55 M HN 0.254 nan 8.290 nan 0.000 0.463 56 V N 4.319 124.394 119.914 0.268 0.000 2.349 56 V HA 0.274 4.406 4.120 0.019 0.000 0.284 56 V C -1.190 175.081 176.094 0.295 0.000 1.014 56 V CA -0.700 61.764 62.300 0.274 0.000 0.826 56 V CB 0.875 32.941 31.823 0.404 0.000 1.009 56 V HN 0.646 nan 8.190 nan 0.000 0.431 57 Y N 4.202 124.550 120.300 0.080 0.000 2.330 57 Y HA 0.842 5.406 4.550 0.023 0.000 0.336 57 Y C 0.500 176.414 175.900 0.024 0.000 1.036 57 Y CA 0.747 58.882 58.100 0.058 0.000 1.125 57 Y CB 1.601 40.078 38.460 0.028 0.000 1.194 57 Y HN 0.822 nan 8.280 nan 0.000 0.469 58 G N 3.540 112.050 108.800 -0.484 0.000 2.351 58 G HA2 0.075 4.046 3.960 0.019 0.000 0.279 58 G HA3 0.075 4.046 3.960 0.019 0.000 0.279 58 G C -1.504 173.246 174.900 -0.250 0.000 1.297 58 G CA -0.009 44.848 45.100 -0.405 0.000 0.886 58 G HN 0.690 nan 8.290 nan 0.000 0.493 59 H N -1.040 117.823 119.070 -0.346 0.000 4.643 59 H HA 0.595 5.168 4.556 0.028 0.000 0.109 59 H C 1.521 176.600 175.328 -0.415 0.000 1.249 59 H CA 0.610 56.444 56.048 -0.357 0.000 0.820 59 H CB 0.332 29.877 29.762 -0.362 0.000 1.474 59 H HN 0.257 nan 8.280 nan 0.000 0.233 60 M N 1.753 120.854 119.600 -0.831 0.000 2.496 60 M HA 0.247 4.738 4.480 0.019 0.000 0.330 60 M C -0.533 175.325 176.300 -0.736 0.000 1.133 60 M CA -0.023 54.777 55.300 -0.833 0.000 0.964 60 M CB 0.126 32.086 32.600 -1.068 0.000 1.401 60 M HN 0.315 nan 8.290 nan 0.000 0.520 61 Q N 0.590 119.960 119.800 -0.716 0.000 2.364 61 Q HA 0.097 4.449 4.340 0.019 0.000 0.267 61 Q C -1.493 174.300 176.000 -0.345 0.000 0.999 61 Q CA -0.836 54.677 55.803 -0.483 0.000 0.886 61 Q CB 0.153 28.675 28.738 -0.360 0.000 1.243 61 Q HN 0.009 nan 8.270 nan 0.000 0.415 62 P HA -0.193 nan 4.420 nan 0.000 0.218 62 P C 0.133 177.091 177.300 -0.569 0.000 1.146 62 P CA 1.141 63.932 63.100 -0.515 0.000 0.813 62 P CB 0.349 32.000 31.700 -0.083 0.000 0.778 63 E N -1.642 118.344 120.200 -0.356 0.000 2.265 63 E HA -0.140 4.221 4.350 0.019 0.000 0.196 63 E C 1.875 178.202 176.600 -0.456 0.000 0.996 63 E CA 0.992 57.218 56.400 -0.290 0.000 0.832 63 E CB -0.682 28.955 29.700 -0.105 0.000 0.756 63 E HN 0.191 nan 8.360 nan 0.000 0.491 64 M N -0.112 119.110 119.600 -0.630 0.000 2.086 64 M HA -0.134 4.358 4.480 0.019 0.000 0.261 64 M C 1.897 177.266 176.300 -1.553 0.000 1.067 64 M CA 1.216 55.944 55.300 -0.953 0.000 1.116 64 M CB -0.565 31.562 32.600 -0.788 0.000 1.348 64 M HN 0.157 nan 8.290 nan 0.000 0.407 65 I N -0.083 119.696 120.570 -1.319 0.000 2.353 65 I HA -0.195 3.986 4.170 0.019 0.000 0.248 65 I C 2.491 178.219 176.117 -0.648 0.000 1.119 65 I CA 1.120 61.766 61.300 -1.090 0.000 1.417 65 I CB -1.163 36.272 38.000 -0.942 0.000 1.078 65 I HN 0.238 nan 8.210 nan 0.000 0.421 66 I N 1.250 121.501 120.570 -0.532 0.000 2.208 66 I HA -0.325 3.857 4.170 0.019 0.000 0.245 66 I C 2.158 178.158 176.117 -0.195 0.000 1.097 66 I CA 1.319 62.432 61.300 -0.313 0.000 1.363 66 I CB -0.453 37.363 38.000 -0.307 0.000 1.051 66 I HN 0.266 nan 8.210 nan 0.000 0.413 67 N N 0.504 119.057 118.700 -0.245 0.000 2.244 67 N HA -0.134 4.617 4.740 0.019 0.000 0.183 67 N C 1.738 177.208 175.510 -0.067 0.000 1.016 67 N CA 1.225 54.205 53.050 -0.118 0.000 0.866 67 N CB -0.353 38.058 38.487 -0.127 0.000 0.980 67 N HN 0.186 nan 8.380 nan 0.000 0.430 68 F N 1.057 120.752 119.950 -0.424 0.000 2.075 68 F HA -0.056 4.481 4.527 0.017 0.000 0.297 68 F C 2.094 177.696 175.800 -0.328 0.000 1.113 68 F CA 0.457 58.010 58.000 -0.746 0.000 1.218 68 F CB -1.061 37.311 39.000 -1.047 0.000 0.984 68 F HN -0.046 nan 8.300 nan 0.000 0.472 69 L N 0.051 121.289 121.223 0.026 0.000 2.083 69 L HA -0.073 4.279 4.340 0.019 0.000 0.209 69 L C 2.756 179.672 176.870 0.077 0.000 1.083 69 L CA 1.823 56.716 54.840 0.089 0.000 0.752 69 L CB -1.740 40.365 42.059 0.077 0.000 0.899 69 L HN 0.183 nan 8.230 nan 0.000 0.433 70 G N -1.625 107.210 108.800 0.058 0.000 2.418 70 G HA2 -0.245 3.726 3.960 0.019 0.000 0.217 70 G HA3 -0.245 3.726 3.960 0.019 0.000 0.217 70 G C 1.698 176.656 174.900 0.098 0.000 1.158 70 G CA 0.998 46.155 45.100 0.095 0.000 0.771 70 G HN 0.448 nan 8.290 nan 0.000 0.545 71 C N 0.440 119.791 119.300 0.084 0.000 2.413 71 C HA -0.060 4.411 4.460 0.019 0.000 0.277 71 C C 3.254 178.306 174.990 0.104 0.000 1.228 71 C CA 1.228 60.304 59.018 0.096 0.000 1.731 71 C CB -1.017 26.815 27.740 0.153 0.000 2.042 71 C HN 0.428 nan 8.230 nan 0.000 0.468 72 V N -0.036 119.893 119.914 0.026 0.000 2.515 72 V HA -0.159 3.972 4.120 0.019 0.000 0.250 72 V C 2.129 178.245 176.094 0.037 0.000 1.058 72 V CA 1.892 64.142 62.300 -0.084 0.000 1.064 72 V CB -0.893 30.681 31.823 -0.415 0.000 0.675 72 V HN 0.527 nan 8.190 nan 0.000 0.461 73 K N 1.202 121.657 120.400 0.092 0.000 2.209 73 K HA 0.073 4.404 4.320 0.019 0.000 0.204 73 K C 2.076 178.770 176.600 0.157 0.000 1.048 73 K CA 1.440 57.803 56.287 0.128 0.000 0.940 73 K CB -0.332 32.250 32.500 0.137 0.000 0.729 73 K HN 0.621 nan 8.250 nan 0.000 0.451 74 A N -0.067 122.856 122.820 0.172 0.000 2.275 74 A HA 0.251 4.582 4.320 0.019 0.000 0.212 74 A C 1.236 178.940 177.584 0.199 0.000 1.201 74 A CA 0.676 52.841 52.037 0.213 0.000 0.843 74 A CB 0.075 19.203 19.000 0.212 0.000 0.873 74 A HN 0.366 nan 8.150 nan 0.000 0.492 75 G N -1.134 107.743 108.800 0.128 0.000 2.141 75 G HA2 -0.195 3.776 3.960 0.019 0.000 0.231 75 G HA3 -0.195 3.776 3.960 0.019 0.000 0.231 75 G C -0.188 174.636 174.900 -0.127 0.000 0.984 75 G CA 0.273 45.364 45.100 -0.016 0.000 0.660 75 G HN 0.702 nan 8.290 nan 0.000 0.525 76 H N 0.412 119.450 119.070 -0.054 0.000 2.457 76 H HA 0.735 5.302 4.556 0.019 0.000 0.335 76 H C 0.627 175.915 175.328 -0.067 0.000 1.115 76 H CA 0.342 56.353 56.048 -0.061 0.000 1.219 76 H CB 1.695 31.423 29.762 -0.057 0.000 1.471 76 H HN 0.549 nan 8.280 nan 0.000 0.491 77 A N 2.658 125.493 122.820 0.025 0.000 2.322 77 A HA 0.449 4.780 4.320 0.019 0.000 0.269 77 A C -0.870 176.736 177.584 0.037 0.000 1.094 77 A CA -0.515 51.484 52.037 -0.063 0.000 0.807 77 A CB -0.157 18.779 19.000 -0.107 0.000 1.047 77 A HN 0.738 nan 8.150 nan 0.000 0.487 78 Y N -0.906 119.388 120.300 -0.011 0.000 2.496 78 Y HA 0.775 5.335 4.550 0.017 0.000 0.331 78 Y C -0.673 175.255 175.900 0.047 0.000 1.140 78 Y CA -1.681 56.431 58.100 0.019 0.000 1.166 78 Y CB 0.910 39.369 38.460 -0.002 0.000 1.249 78 Y HN 0.377 nan 8.280 nan 0.000 0.479 79 I N 3.784 124.492 120.570 0.230 0.000 2.405 79 I HA 0.353 4.534 4.170 0.019 0.000 0.280 79 I C -2.657 173.634 176.117 0.291 0.000 1.027 79 I CA -2.360 59.066 61.300 0.209 0.000 1.161 79 I CB 1.663 39.795 38.000 0.221 0.000 1.300 79 I HN 0.403 nan 8.210 nan 0.000 0.463 80 P HA 0.123 nan 4.420 nan 0.000 0.271 80 P C -0.764 176.711 177.300 0.292 0.000 1.226 80 P CA -0.085 63.230 63.100 0.358 0.000 0.765 80 P CB 0.855 32.737 31.700 0.304 0.000 0.835 81 V N 3.805 123.889 119.914 0.282 0.000 2.380 81 V HA 0.207 4.338 4.120 0.019 0.000 0.286 81 V C 0.058 176.226 176.094 0.124 0.000 1.015 81 V CA -0.551 61.879 62.300 0.216 0.000 0.834 81 V CB 1.345 33.332 31.823 0.273 0.000 1.009 81 V HN 0.438 nan 8.190 nan 0.000 0.428 82 D N 2.688 123.141 120.400 0.089 0.000 2.339 82 D HA 0.285 4.936 4.640 0.019 0.000 0.245 82 D C 1.234 177.474 176.300 -0.099 0.000 1.115 82 D CA -0.168 53.832 54.000 -0.000 0.000 0.917 82 D CB 1.305 42.133 40.800 0.047 0.000 1.192 82 D HN 0.389 nan 8.370 nan 0.000 0.428 83 L N 1.527 122.614 121.223 -0.226 0.000 2.187 83 L HA -0.138 4.214 4.340 0.019 0.000 0.213 83 L C 2.006 178.812 176.870 -0.105 0.000 1.100 83 L CA 0.731 55.426 54.840 -0.241 0.000 0.765 83 L CB -0.336 41.544 42.059 -0.298 0.000 0.904 83 L HN 0.358 nan 8.230 nan 0.000 0.437 84 S N -0.446 115.191 115.700 -0.105 0.000 2.561 84 S HA 0.140 4.621 4.470 0.019 0.000 0.225 84 S C 0.941 175.531 174.600 -0.017 0.000 0.977 84 S CA 0.127 58.288 58.200 -0.065 0.000 0.926 84 S CB -0.211 62.944 63.200 -0.074 0.000 0.769 84 S HN 0.188 nan 8.310 nan 0.000 0.533 85 I N 3.224 123.800 120.570 0.010 0.000 2.517 85 I HA 0.131 4.313 4.170 0.019 0.000 0.285 85 I C -2.366 173.771 176.117 0.033 0.000 1.106 85 I CA -2.200 59.117 61.300 0.028 0.000 1.402 85 I CB 0.492 38.522 38.000 0.051 0.000 1.399 85 I HN -0.102 nan 8.210 nan 0.000 0.535 86 P HA -0.029 nan 4.420 nan 0.000 0.264 86 P C 0.496 177.806 177.300 0.017 0.000 1.193 86 P CA 0.073 63.182 63.100 0.015 0.000 0.763 86 P CB 0.893 32.597 31.700 0.007 0.000 0.810 87 A N 4.096 126.927 122.820 0.019 0.000 1.940 87 A HA -0.289 4.042 4.320 0.019 0.000 0.221 87 A C 1.797 179.376 177.584 -0.009 0.000 1.190 87 A CA 2.106 54.148 52.037 0.008 0.000 0.647 87 A CB -1.171 17.831 19.000 0.003 0.000 0.821 87 A HN 0.582 nan 8.150 nan 0.000 0.457 88 D N -1.006 119.390 120.400 -0.008 0.000 2.116 88 D HA -0.222 4.430 4.640 0.019 0.000 0.193 88 D C 2.110 178.396 176.300 -0.023 0.000 0.998 88 D CA 1.802 55.794 54.000 -0.013 0.000 0.836 88 D CB -0.290 40.506 40.800 -0.007 0.000 0.951 88 D HN 0.579 nan 8.370 nan 0.000 0.449 89 R N 0.824 121.310 120.500 -0.022 0.000 2.115 89 R HA -0.072 4.279 4.340 0.019 0.000 0.226 89 R C 2.339 178.591 176.300 -0.080 0.000 1.100 89 R CA 0.523 56.597 56.100 -0.043 0.000 0.980 89 R CB 0.011 30.295 30.300 -0.026 0.000 0.875 89 R HN -0.010 nan 8.270 nan 0.000 0.445 90 V N 0.848 120.731 119.914 -0.051 0.000 2.358 90 V HA -0.234 3.897 4.120 0.019 0.000 0.246 90 V C 2.187 178.233 176.094 -0.079 0.000 1.047 90 V CA 1.777 64.041 62.300 -0.059 0.000 1.035 90 V CB -0.479 31.339 31.823 -0.009 0.000 0.658 90 V HN 0.415 nan 8.190 nan 0.000 0.452 91 Q N -0.396 119.368 119.800 -0.060 0.000 2.084 91 Q HA -0.182 4.169 4.340 0.019 0.000 0.202 91 Q C 2.534 178.499 176.000 -0.058 0.000 0.978 91 Q CA 1.596 57.367 55.803 -0.054 0.000 0.844 91 Q CB -0.164 28.551 28.738 -0.038 0.000 0.898 91 Q HN 0.596 nan 8.270 nan 0.000 0.426 92 R N 0.189 120.650 120.500 -0.065 0.000 2.070 92 R HA -0.099 4.252 4.340 0.019 0.000 0.233 92 R C 2.310 178.549 176.300 -0.101 0.000 1.137 92 R CA 1.297 57.360 56.100 -0.061 0.000 0.945 92 R CB -0.455 29.814 30.300 -0.050 0.000 0.845 92 R HN 0.264 nan 8.270 nan 0.000 0.430 93 I N 1.131 121.571 120.570 -0.218 0.000 2.194 93 I HA -0.312 3.869 4.170 0.019 0.000 0.246 93 I C 2.604 178.627 176.117 -0.155 0.000 1.093 93 I CA 1.451 62.521 61.300 -0.382 0.000 1.355 93 I CB -0.482 37.151 38.000 -0.611 0.000 1.046 93 I HN 0.231 nan 8.210 nan 0.000 0.413 94 A N 0.025 122.784 122.820 -0.102 0.000 2.076 94 A HA -0.208 4.123 4.320 0.019 0.000 0.220 94 A C 2.145 179.718 177.584 -0.018 0.000 1.160 94 A CA 1.756 53.766 52.037 -0.046 0.000 0.653 94 A CB -0.423 18.550 19.000 -0.046 0.000 0.801 94 A HN 0.545 nan 8.150 nan 0.000 0.455 95 E N -1.120 119.069 120.200 -0.018 0.000 2.244 95 E HA -0.064 4.297 4.350 0.019 0.000 0.196 95 E C 1.889 178.505 176.600 0.027 0.000 0.939 95 E CA 0.294 56.696 56.400 0.003 0.000 0.884 95 E CB -0.263 29.436 29.700 -0.001 0.000 0.850 95 E HN 0.672 nan 8.360 nan 0.000 0.481 96 N N 1.976 120.700 118.700 0.040 0.000 2.120 96 N HA -0.113 4.638 4.740 0.019 0.000 0.188 96 N C 0.662 176.240 175.510 0.113 0.000 1.024 96 N CA 1.142 54.247 53.050 0.092 0.000 0.852 96 N CB 0.132 38.717 38.487 0.164 0.000 1.003 96 N HN 0.034 nan 8.380 nan 0.000 0.424 97 S N -0.854 114.922 115.700 0.126 0.000 2.513 97 S HA 0.442 4.923 4.470 0.019 0.000 0.276 97 S C 0.881 175.519 174.600 0.064 0.000 1.254 97 S CA -0.442 57.833 58.200 0.125 0.000 1.053 97 S CB 1.368 64.670 63.200 0.170 0.000 0.958 97 S HN 0.251 nan 8.310 nan 0.000 0.491 98 G N 1.969 110.797 108.800 0.047 0.000 3.318 98 G HA2 0.406 4.377 3.960 0.019 0.000 0.230 98 G HA3 0.406 4.377 3.960 0.019 0.000 0.230 98 G C 0.568 175.483 174.900 0.024 0.000 1.317 98 G CA -0.119 44.999 45.100 0.029 0.000 1.197 98 G HN 1.226 nan 8.290 nan 0.000 0.514 99 A N 0.017 122.854 122.820 0.029 0.000 2.531 99 A HA 0.406 4.738 4.320 0.019 0.000 0.236 99 A C 1.160 178.744 177.584 0.001 0.000 1.062 99 A CA 0.191 52.236 52.037 0.014 0.000 0.760 99 A CB 0.467 19.483 19.000 0.025 0.000 0.995 99 A HN 0.434 nan 8.150 nan 0.000 0.501 100 K N 0.257 120.638 120.400 -0.031 0.000 2.380 100 K HA 0.273 4.604 4.320 0.019 0.000 0.198 100 K C -0.581 176.014 176.600 -0.009 0.000 1.070 100 K CA 0.019 56.303 56.287 -0.004 0.000 1.040 100 K CB 0.435 32.950 32.500 0.026 0.000 0.903 100 K HN 0.546 nan 8.250 nan 0.000 0.549 101 L N 0.606 121.789 121.223 -0.066 0.000 2.445 101 L HA 0.536 4.888 4.340 0.019 0.000 0.262 101 L C -2.016 174.853 176.870 -0.003 0.000 0.974 101 L CA -0.843 53.980 54.840 -0.028 0.000 0.822 101 L CB 2.044 44.035 42.059 -0.115 0.000 1.339 101 L HN -0.031 nan 8.230 nan 0.000 0.409 102 L N 4.716 125.953 121.223 0.022 0.000 2.385 102 L HA 0.693 5.044 4.340 0.019 0.000 0.273 102 L C -1.799 175.089 176.870 0.029 0.000 0.990 102 L CA -0.494 54.362 54.840 0.027 0.000 0.821 102 L CB 1.705 43.758 42.059 -0.009 0.000 1.279 102 L HN 0.678 nan 8.230 nan 0.000 0.412 103 L N 4.416 125.668 121.223 0.049 0.000 2.341 103 L HA 0.705 5.056 4.340 0.019 0.000 0.278 103 L C -0.626 176.277 176.870 0.054 0.000 1.005 103 L CA -0.422 54.428 54.840 0.016 0.000 0.818 103 L CB 2.042 44.099 42.059 -0.004 0.000 1.259 103 L HN 0.733 nan 8.230 nan 0.000 0.418 104 S N 0.705 116.422 115.700 0.029 0.000 2.566 104 S HA 0.575 5.056 4.470 0.019 0.000 0.273 104 S C 0.093 174.702 174.600 0.015 0.000 1.157 104 S CA -0.218 58.031 58.200 0.081 0.000 0.938 104 S CB 1.889 65.246 63.200 0.260 0.000 1.087 104 S HN 0.661 nan 8.310 nan 0.000 0.474 105 A N 1.847 124.662 122.820 -0.008 0.000 2.016 105 A HA 0.316 4.647 4.320 0.019 0.000 0.217 105 A C 1.320 178.909 177.584 0.008 0.000 1.162 105 A CA 1.414 53.443 52.037 -0.013 0.000 0.662 105 A CB -0.533 18.453 19.000 -0.023 0.000 0.812 105 A HN 0.876 nan 8.150 nan 0.000 0.450 106 T N -1.138 113.431 114.554 0.025 0.000 2.923 106 T HA 0.569 4.930 4.350 0.019 0.000 0.281 106 T C 0.150 174.906 174.700 0.094 0.000 0.995 106 T CA -0.080 62.047 62.100 0.046 0.000 0.985 106 T CB 0.951 69.830 68.868 0.019 0.000 1.114 106 T HN 0.559 nan 8.240 nan 0.000 0.548 107 A N 1.646 124.518 122.820 0.087 0.000 2.488 107 A HA 0.434 4.765 4.320 0.019 0.000 0.249 107 A C 0.247 177.926 177.584 0.160 0.000 1.083 107 A CA -0.345 51.743 52.037 0.085 0.000 0.768 107 A CB -0.121 18.912 19.000 0.055 0.000 1.017 107 A HN 0.759 nan 8.150 nan 0.000 0.496 108 V N 3.722 123.676 119.914 0.068 0.000 2.408 108 V HA 0.314 4.445 4.120 0.019 0.000 0.267 108 V C 1.159 177.211 176.094 -0.070 0.000 1.047 108 V CA 0.907 63.154 62.300 -0.089 0.000 0.937 108 V CB 1.081 32.696 31.823 -0.347 0.000 0.999 108 V HN 1.054 nan 8.190 nan 0.000 0.472 109 T N 5.368 119.923 114.554 0.001 0.000 3.086 109 T HA 0.159 4.520 4.350 0.019 0.000 0.250 109 T C 0.406 175.089 174.700 -0.030 0.000 1.074 109 T CA 0.176 62.284 62.100 0.012 0.000 0.988 109 T CB -0.143 68.768 68.868 0.072 0.000 0.988 109 T HN 0.456 nan 8.240 nan 0.000 0.530 110 V N 3.565 123.418 119.914 -0.102 0.000 2.508 110 V HA 0.217 4.348 4.120 0.019 0.000 0.281 110 V C 0.857 176.900 176.094 -0.085 0.000 1.041 110 V CA -0.513 61.735 62.300 -0.087 0.000 1.016 110 V CB 0.632 32.381 31.823 -0.122 0.000 0.984 110 V HN 0.425 nan 8.190 nan 0.000 0.478 111 T N 5.017 119.541 114.554 -0.050 0.000 2.897 111 T HA -0.076 4.285 4.350 0.019 0.000 0.304 111 T C 0.509 175.179 174.700 -0.050 0.000 1.051 111 T CA 0.061 62.136 62.100 -0.041 0.000 1.132 111 T CB -0.239 68.612 68.868 -0.028 0.000 1.066 111 T HN 1.014 nan 8.240 nan 0.000 0.518 112 D N 2.593 122.968 120.400 -0.042 0.000 3.683 112 D HA -0.146 4.505 4.640 0.019 0.000 0.201 112 D C -0.280 175.995 176.300 -0.041 0.000 1.100 112 D CA 0.551 54.527 54.000 -0.040 0.000 0.742 112 D CB 0.023 40.807 40.800 -0.027 0.000 1.168 112 D HN 0.384 nan 8.370 nan 0.000 0.585 113 L N 3.404 124.597 121.223 -0.050 0.000 2.334 113 L HA 0.349 4.700 4.340 0.019 0.000 0.272 113 L C -1.367 175.485 176.870 -0.030 0.000 1.020 113 L CA -2.084 52.728 54.840 -0.047 0.000 0.812 113 L CB 1.730 43.748 42.059 -0.069 0.000 1.264 113 L HN 0.300 nan 8.230 nan 0.000 0.439 114 P HA 0.075 nan 4.420 nan 0.000 0.237 114 P C -0.855 176.445 177.300 -0.001 0.000 1.723 114 P CA 0.187 63.282 63.100 -0.008 0.000 0.882 114 P CB -0.222 31.475 31.700 -0.005 0.000 1.810 115 V N -3.143 116.769 119.914 -0.003 0.000 3.049 115 V HA 0.516 4.648 4.120 0.019 0.000 0.309 115 V C -0.232 175.873 176.094 0.019 0.000 1.148 115 V CA -1.739 60.567 62.300 0.010 0.000 0.990 115 V CB 2.540 34.362 31.823 -0.002 0.000 1.039 115 V HN 0.014 nan 8.190 nan 0.000 0.430 116 R N 2.370 122.900 120.500 0.051 0.000 2.370 116 R HA 0.505 4.857 4.340 0.019 0.000 0.309 116 R C -0.832 175.501 176.300 0.055 0.000 1.059 116 R CA -0.274 55.869 56.100 0.072 0.000 0.981 116 R CB 0.270 30.654 30.300 0.140 0.000 0.972 116 R HN 0.816 nan 8.270 nan 0.000 0.437 117 I N 5.483 126.069 120.570 0.026 0.000 2.304 117 I HA 0.155 4.336 4.170 0.019 0.000 0.291 117 I C -0.457 175.663 176.117 0.005 0.000 1.018 117 I CA -0.766 60.533 61.300 -0.002 0.000 1.260 117 I CB 1.806 39.782 38.000 -0.040 0.000 1.390 117 I HN 0.323 nan 8.210 nan 0.000 0.475 118 V N 6.376 126.286 119.914 -0.006 0.000 2.293 118 V HA 0.398 4.529 4.120 0.019 0.000 0.275 118 V C 0.063 176.102 176.094 -0.092 0.000 1.021 118 V CA -0.177 62.088 62.300 -0.058 0.000 0.815 118 V CB 0.974 32.734 31.823 -0.105 0.000 1.025 118 V HN 0.897 nan 8.190 nan 0.000 0.448 119 S N 2.556 118.206 115.700 -0.083 0.000 2.661 119 S HA 0.779 5.260 4.470 0.019 0.000 0.285 119 S C -0.059 174.499 174.600 -0.071 0.000 1.138 119 S CA -0.499 57.662 58.200 -0.066 0.000 0.855 119 S CB 2.349 65.534 63.200 -0.025 0.000 1.136 119 S HN 0.709 nan 8.310 nan 0.000 0.484 120 E N 0.253 120.425 120.200 -0.047 0.000 3.357 120 E HA -0.329 4.032 4.350 0.019 0.000 0.416 120 E C 0.239 176.800 176.600 -0.064 0.000 1.565 120 E CA 1.788 58.166 56.400 -0.037 0.000 1.422 120 E CB -1.505 28.184 29.700 -0.019 0.000 1.536 120 E HN 0.789 nan 8.360 nan 0.000 0.459 121 D N 0.624 120.991 120.400 -0.055 0.000 2.218 121 D HA -0.064 4.588 4.640 0.019 0.000 0.204 121 D C 1.509 177.746 176.300 -0.105 0.000 0.976 121 D CA 0.925 54.886 54.000 -0.065 0.000 0.853 121 D CB -0.405 40.367 40.800 -0.046 0.000 0.939 121 D HN 0.207 nan 8.370 nan 0.000 0.481 122 N N 0.230 118.859 118.700 -0.118 0.000 2.289 122 N HA -0.110 4.642 4.740 0.019 0.000 0.184 122 N C 1.771 177.096 175.510 -0.310 0.000 1.016 122 N CA 0.303 53.253 53.050 -0.166 0.000 0.872 122 N CB -0.087 38.323 38.487 -0.128 0.000 0.973 122 N HN 0.215 nan 8.380 nan 0.000 0.433 123 L N 1.648 122.675 121.223 -0.327 0.000 2.095 123 L HA 0.012 4.363 4.340 0.019 0.000 0.204 123 L C 1.940 178.406 176.870 -0.673 0.000 1.080 123 L CA 1.534 56.047 54.840 -0.545 0.000 0.759 123 L CB -0.274 41.545 42.059 -0.400 0.000 0.914 123 L HN -0.096 nan 8.230 nan 0.000 0.439 124 K N -0.311 119.899 120.400 -0.317 0.000 2.063 124 K HA -0.175 4.156 4.320 0.019 0.000 0.208 124 K C 1.672 178.218 176.600 -0.091 0.000 1.048 124 K CA 1.600 57.816 56.287 -0.119 0.000 0.928 124 K CB -0.283 32.207 32.500 -0.016 0.000 0.713 124 K HN 0.382 nan 8.250 nan 0.000 0.442 125 D N 0.940 121.265 120.400 -0.125 0.000 2.178 125 D HA -0.153 4.498 4.640 0.019 0.000 0.201 125 D C 1.876 178.161 176.300 -0.026 0.000 0.980 125 D CA 1.058 55.057 54.000 -0.002 0.000 0.842 125 D CB -0.212 40.578 40.800 -0.018 0.000 0.948 125 D HN 0.340 nan 8.370 nan 0.000 0.472 126 I N -2.098 118.272 120.570 -0.335 0.000 2.353 126 I HA -0.111 4.070 4.170 0.019 0.000 0.248 126 I C 2.177 178.244 176.117 -0.084 0.000 1.119 126 I CA 1.142 62.204 61.300 -0.396 0.000 1.417 126 I CB -0.953 36.435 38.000 -1.020 0.000 1.078 126 I HN -0.161 nan 8.210 nan 0.000 0.421 127 F N 0.112 120.038 119.950 -0.039 0.000 2.161 127 F HA -0.154 4.384 4.527 0.017 0.000 0.300 127 F C 2.303 178.164 175.800 0.102 0.000 1.089 127 F CA 1.509 59.522 58.000 0.022 0.000 1.282 127 F CB -0.437 38.566 39.000 0.005 0.000 1.010 127 F HN 0.223 nan 8.300 nan 0.000 0.485 128 F N 0.781 120.829 119.950 0.163 0.000 2.094 128 F HA -0.150 4.388 4.527 0.019 0.000 0.291 128 F C 2.463 178.321 175.800 0.097 0.000 1.109 128 F CA 1.701 59.763 58.000 0.103 0.000 1.221 128 F CB -0.814 38.222 39.000 0.060 0.000 1.014 128 F HN -0.294 nan 8.300 nan 0.000 0.473 129 T N -0.904 113.589 114.554 -0.103 0.000 2.737 129 T HA -0.252 4.109 4.350 0.019 0.000 0.269 129 T C 0.866 175.488 174.700 -0.130 0.000 1.040 129 T CA 2.048 64.045 62.100 -0.172 0.000 1.142 129 T CB -0.520 68.438 68.868 0.150 0.000 0.861 129 T HN 0.362 nan 8.240 nan 0.000 0.456 130 H N 0.112 119.149 119.070 -0.054 0.000 2.505 130 H HA 0.365 4.932 4.556 0.019 0.000 0.286 130 H C 0.435 175.726 175.328 -0.063 0.000 1.072 130 H CA -0.417 55.616 56.048 -0.024 0.000 1.141 130 H CB 0.113 29.954 29.762 0.133 0.000 1.550 130 H HN 0.204 nan 8.280 nan 0.000 0.547 131 K N 0.610 121.009 120.400 -0.002 0.000 2.472 131 K HA 0.122 4.453 4.320 0.019 0.000 0.280 131 K C 0.943 177.510 176.600 -0.054 0.000 1.028 131 K CA 1.093 57.378 56.287 -0.004 0.000 1.045 131 K CB -0.004 32.486 32.500 -0.017 0.000 0.902 131 K HN 0.547 nan 8.250 nan 0.000 0.478 132 G N 2.854 111.637 108.800 -0.029 0.000 2.241 132 G HA2 -0.239 3.733 3.960 0.019 0.000 0.244 132 G HA3 -0.239 3.733 3.960 0.019 0.000 0.244 132 G C -0.143 174.712 174.900 -0.076 0.000 0.998 132 G CA -0.066 45.007 45.100 -0.046 0.000 0.621 132 G HN 0.680 nan 8.290 nan 0.000 0.519 133 N N 1.449 120.069 118.700 -0.134 0.000 2.503 133 N HA 0.553 5.304 4.740 0.019 0.000 0.267 133 N C 0.328 175.790 175.510 -0.079 0.000 1.214 133 N CA 1.062 53.948 53.050 -0.273 0.000 0.959 133 N CB 1.209 39.206 38.487 -0.816 0.000 1.142 133 N HN 0.670 nan 8.380 nan 0.000 0.455 134 T N -2.236 112.327 114.554 0.016 0.000 2.893 134 T HA 0.564 4.926 4.350 0.019 0.000 0.293 134 T C -2.813 172.053 174.700 0.276 0.000 1.027 134 T CA -1.583 60.599 62.100 0.137 0.000 0.988 134 T CB 2.367 71.284 68.868 0.082 0.000 1.043 134 T HN 0.234 nan 8.240 nan 0.000 0.461 135 P HA 0.265 nan 4.420 nan 0.000 0.278 135 P C -0.628 176.738 177.300 0.110 0.000 1.258 135 P CA -0.709 62.521 63.100 0.217 0.000 0.811 135 P CB 0.721 32.545 31.700 0.207 0.000 1.063 136 N N 1.626 120.348 118.700 0.036 0.000 2.427 136 N HA 0.026 4.777 4.740 0.019 0.000 0.269 136 N C -1.519 173.897 175.510 -0.157 0.000 1.235 136 N CA -1.401 51.546 53.050 -0.172 0.000 0.934 136 N CB 0.045 38.173 38.487 -0.598 0.000 1.121 136 N HN 0.129 nan 8.380 nan 0.000 0.480 137 P HA -0.176 nan 4.420 nan 0.000 0.218 137 P C 0.733 177.995 177.300 -0.063 0.000 1.146 137 P CA 1.201 64.278 63.100 -0.038 0.000 0.820 137 P CB 0.279 31.963 31.700 -0.027 0.000 0.778 138 E N -1.821 118.290 120.200 -0.148 0.000 2.418 138 E HA -0.175 4.186 4.350 0.019 0.000 0.197 138 E C 1.208 177.783 176.600 -0.043 0.000 1.026 138 E CA 0.455 56.781 56.400 -0.124 0.000 0.862 138 E CB -0.120 29.488 29.700 -0.153 0.000 0.799 138 E HN 0.360 nan 8.360 nan 0.000 0.518 139 H N -0.318 118.752 119.070 -0.001 0.000 2.551 139 H HA 0.251 4.819 4.556 0.019 0.000 0.266 139 H C 0.390 175.714 175.328 -0.007 0.000 0.964 139 H CA 0.570 56.616 56.048 -0.004 0.000 1.180 139 H CB -0.257 29.516 29.762 0.018 0.000 1.408 139 H HN 0.120 nan 8.280 nan 0.000 0.563 140 A N 2.025 124.908 122.820 0.106 0.000 2.546 140 A HA 0.220 4.551 4.320 0.019 0.000 0.243 140 A C 0.927 178.516 177.584 0.008 0.000 1.063 140 A CA 0.007 52.083 52.037 0.066 0.000 0.757 140 A CB -0.262 18.774 19.000 0.060 0.000 0.991 140 A HN 0.211 nan 8.150 nan 0.000 0.503 141 V N 1.304 121.228 119.914 0.017 0.000 2.720 141 V HA 0.365 4.496 4.120 0.019 0.000 0.307 141 V C 0.081 176.117 176.094 -0.097 0.000 1.071 141 V CA 0.601 62.902 62.300 0.002 0.000 1.199 141 V CB -0.522 31.330 31.823 0.049 0.000 0.900 141 V HN 1.140 nan 8.190 nan 0.000 0.494 142 K N 2.840 123.137 120.400 -0.171 0.000 2.499 142 K HA 0.818 5.150 4.320 0.019 0.000 0.277 142 K C 0.552 177.050 176.600 -0.170 0.000 1.025 142 K CA -0.475 55.536 56.287 -0.460 0.000 0.900 142 K CB 1.351 33.629 32.500 -0.370 0.000 1.494 142 K HN 1.620 nan 8.250 nan 0.000 0.442 143 G N 1.318 110.038 108.800 -0.133 0.000 2.672 143 G HA2 -0.332 3.639 3.960 0.019 0.000 0.324 143 G HA3 -0.332 3.639 3.960 0.019 0.000 0.324 143 G C -0.031 174.930 174.900 0.101 0.000 1.286 143 G CA 0.881 46.008 45.100 0.045 0.000 1.004 143 G HN 0.805 nan 8.290 nan 0.000 0.548 144 D N 2.519 122.936 120.400 0.028 0.000 2.336 144 D HA 0.199 4.850 4.640 0.019 0.000 0.228 144 D C 0.824 177.115 176.300 -0.015 0.000 1.120 144 D CA 0.363 54.364 54.000 0.002 0.000 0.839 144 D CB 0.102 40.885 40.800 -0.028 0.000 0.932 144 D HN 0.617 nan 8.370 nan 0.000 0.509 145 E N 0.753 120.957 120.200 0.007 0.000 2.366 145 E HA 0.143 4.505 4.350 0.019 0.000 0.266 145 E C 0.049 176.650 176.600 0.002 0.000 1.051 145 E CA -0.268 56.123 56.400 -0.015 0.000 0.884 145 E CB 0.877 30.564 29.700 -0.022 0.000 1.006 145 E HN 0.086 nan 8.360 nan 0.000 0.417 146 N N 1.502 120.173 118.700 -0.049 0.000 2.458 146 N HA -0.036 4.715 4.740 0.019 0.000 0.258 146 N C -0.317 175.182 175.510 -0.017 0.000 1.219 146 N CA -0.098 52.907 53.050 -0.075 0.000 0.902 146 N CB 0.486 38.904 38.487 -0.114 0.000 1.076 146 N HN 0.428 nan 8.380 nan 0.000 0.455 147 F N 2.614 122.444 119.950 -0.199 0.000 2.419 147 F HA 0.199 4.736 4.527 0.017 0.000 0.283 147 F C -0.093 175.554 175.800 -0.255 0.000 1.044 147 F CA 0.286 58.208 58.000 -0.130 0.000 1.376 147 F CB 0.389 39.316 39.000 -0.122 0.000 1.131 147 F HN 0.536 nan 8.300 nan 0.000 0.585 148 Y N -0.878 119.299 120.300 -0.205 0.000 2.597 148 Y HA 0.669 5.231 4.550 0.021 0.000 0.340 148 Y C -1.508 174.193 175.900 -0.332 0.000 1.097 148 Y CA -2.185 55.546 58.100 -0.615 0.000 1.037 148 Y CB 0.945 38.805 38.460 -1.000 0.000 1.305 148 Y HN -0.159 nan 8.280 nan 0.000 0.463 149 I N 3.993 124.546 120.570 -0.029 0.000 2.468 149 I HA 0.408 4.589 4.170 0.019 0.000 0.284 149 I C -1.087 175.107 176.117 0.128 0.000 1.038 149 I CA -0.560 60.733 61.300 -0.012 0.000 1.083 149 I CB 1.703 39.678 38.000 -0.042 0.000 1.223 149 I HN 0.559 nan 8.210 nan 0.000 0.443 150 I N 5.828 126.487 120.570 0.147 0.000 2.404 150 I HA 0.334 4.515 4.170 0.019 0.000 0.293 150 I C -0.828 175.348 176.117 0.098 0.000 0.992 150 I CA -0.745 60.672 61.300 0.196 0.000 1.149 150 I CB 1.518 39.646 38.000 0.213 0.000 1.315 150 I HN 0.364 nan 8.210 nan 0.000 0.446 151 Y N 3.248 123.615 120.300 0.111 0.000 2.304 151 Y HA 0.164 4.725 4.550 0.019 0.000 0.328 151 Y C 0.997 176.952 175.900 0.092 0.000 1.123 151 Y CA -0.225 57.931 58.100 0.093 0.000 1.218 151 Y CB 1.363 39.864 38.460 0.069 0.000 1.207 151 Y HN 0.354 nan 8.280 nan 0.000 0.495 152 T N 2.855 117.512 114.554 0.172 0.000 2.891 152 T HA 0.209 4.571 4.350 0.019 0.000 0.315 152 T C 1.108 175.872 174.700 0.106 0.000 1.054 152 T CA 0.121 62.299 62.100 0.130 0.000 0.958 152 T CB -0.472 68.465 68.868 0.114 0.000 1.008 152 T HN 0.954 nan 8.240 nan 0.000 0.521 153 S N 4.911 120.671 115.700 0.099 0.000 2.456 153 S HA -0.264 4.218 4.470 0.019 0.000 0.359 153 S C 1.704 176.337 174.600 0.056 0.000 1.227 153 S CA 1.685 59.926 58.200 0.068 0.000 1.598 153 S CB -2.234 60.987 63.200 0.034 0.000 1.444 153 S HN 2.238 nan 8.310 nan 0.000 0.483 160 K N 0.450 120.886 120.400 0.060 0.000 2.378 160 K HA 0.718 5.049 4.320 0.019 0.000 0.252 160 K C 0.111 176.521 176.600 -0.317 0.000 0.931 160 K CA -0.906 55.315 56.287 -0.110 0.000 0.794 160 K CB 2.746 34.948 32.500 -0.496 0.000 1.181 160 K HN 0.354 nan 8.250 nan 0.000 0.425 161 G N 1.893 110.281 108.800 -0.686 0.000 2.394 161 G HA2 0.287 4.258 3.960 0.019 0.000 0.298 161 G HA3 0.287 4.258 3.960 0.019 0.000 0.298 161 G C -0.251 174.458 174.900 -0.318 0.000 1.087 161 G CA -0.591 43.840 45.100 -1.114 0.000 1.035 161 G HN 0.361 nan 8.290 nan 0.000 0.420 162 V N 4.015 123.820 119.914 -0.182 0.000 2.427 162 V HA 0.079 4.210 4.120 0.019 0.000 0.268 162 V C 0.459 176.435 176.094 -0.198 0.000 1.046 162 V CA -0.124 62.128 62.300 -0.080 0.000 0.970 162 V CB 0.638 32.455 31.823 -0.010 0.000 1.001 162 V HN 0.752 nan 8.190 nan 0.000 0.476 163 Q N 5.316 124.963 119.800 -0.256 0.000 2.314 163 Q HA 0.433 4.784 4.340 0.019 0.000 0.257 163 Q C -0.794 174.994 176.000 -0.354 0.000 0.975 163 Q CA -0.262 55.370 55.803 -0.285 0.000 0.933 163 Q CB 1.228 29.814 28.738 -0.253 0.000 1.195 163 Q HN 0.509 nan 8.270 nan 0.000 0.426 164 I N 3.239 123.511 120.570 -0.495 0.000 2.362 164 I HA 0.179 4.360 4.170 0.019 0.000 0.289 164 I C 0.888 176.734 176.117 -0.452 0.000 0.994 164 I CA -0.426 60.513 61.300 -0.603 0.000 1.158 164 I CB 1.013 38.320 38.000 -1.155 0.000 1.315 164 I HN 0.628 nan 8.210 nan 0.000 0.451 165 T N 2.558 116.946 114.554 -0.276 0.000 2.788 165 T HA 0.158 4.519 4.350 0.019 0.000 0.280 165 T C 1.204 175.861 174.700 -0.072 0.000 0.984 165 T CA -0.091 61.940 62.100 -0.116 0.000 0.972 165 T CB 1.012 69.836 68.868 -0.074 0.000 1.039 165 T HN 0.522 nan 8.240 nan 0.000 0.530 166 Y N 1.485 121.767 120.300 -0.030 0.000 2.145 166 Y HA -0.139 4.422 4.550 0.019 0.000 0.286 166 Y C 2.336 178.167 175.900 -0.115 0.000 1.145 166 Y CA 2.022 60.105 58.100 -0.028 0.000 1.148 166 Y CB -0.571 37.942 38.460 0.088 0.000 0.981 166 Y HN 0.590 nan 8.280 nan 0.000 0.507 167 N N -0.209 118.504 118.700 0.023 0.000 2.120 167 N HA -0.212 4.540 4.740 0.019 0.000 0.188 167 N C 1.974 177.389 175.510 -0.158 0.000 1.024 167 N CA 1.651 54.665 53.050 -0.061 0.000 0.852 167 N CB -1.004 37.498 38.487 0.025 0.000 1.003 167 N HN 0.422 nan 8.380 nan 0.000 0.424 168 C N 0.657 119.861 119.300 -0.160 0.000 2.413 168 C HA -0.069 4.402 4.460 0.019 0.000 0.277 168 C C 2.756 177.645 174.990 -0.169 0.000 1.228 168 C CA 0.231 59.151 59.018 -0.162 0.000 1.731 168 C CB -1.163 26.454 27.740 -0.205 0.000 2.042 168 C HN 0.390 nan 8.230 nan 0.000 0.468 169 L N 0.593 121.638 121.223 -0.296 0.000 2.093 169 L HA -0.032 4.319 4.340 0.019 0.000 0.208 169 L C 2.387 179.085 176.870 -0.286 0.000 1.085 169 L CA 1.724 56.377 54.840 -0.312 0.000 0.755 169 L CB -0.618 41.041 42.059 -0.667 0.000 0.904 169 L HN 0.192 nan 8.230 nan 0.000 0.435 170 V N -1.276 118.381 119.914 -0.427 0.000 2.427 170 V HA -0.237 3.894 4.120 0.019 0.000 0.248 170 V C 2.729 178.722 176.094 -0.167 0.000 1.051 170 V CA 1.713 63.797 62.300 -0.361 0.000 1.048 170 V CB -0.453 31.084 31.823 -0.476 0.000 0.666 170 V HN 0.622 nan 8.190 nan 0.000 0.456 171 S N -0.579 115.051 115.700 -0.117 0.000 2.368 171 S HA -0.219 4.262 4.470 0.019 0.000 0.225 171 S C 1.929 176.547 174.600 0.030 0.000 1.030 171 S CA 2.027 60.200 58.200 -0.046 0.000 0.999 171 S CB -0.406 62.764 63.200 -0.050 0.000 0.844 171 S HN 0.607 nan 8.310 nan 0.000 0.459 172 F N 1.876 121.805 119.950 -0.035 0.000 2.084 172 F HA -0.055 4.483 4.527 0.019 0.000 0.296 172 F C 2.412 178.293 175.800 0.135 0.000 1.111 172 F CA 2.080 60.143 58.000 0.106 0.000 1.224 172 F CB -1.008 38.039 39.000 0.079 0.000 0.991 172 F HN 0.160 nan 8.300 nan 0.000 0.471 173 T N 1.075 115.489 114.554 -0.234 0.000 2.684 173 T HA -0.286 4.075 4.350 0.019 0.000 0.267 173 T C 1.946 176.467 174.700 -0.299 0.000 1.036 173 T CA 1.931 63.836 62.100 -0.324 0.000 1.148 173 T CB -0.453 68.367 68.868 -0.080 0.000 0.863 173 T HN 0.316 nan 8.240 nan 0.000 0.436 174 K N -0.348 119.948 120.400 -0.173 0.000 2.032 174 K HA -0.203 4.129 4.320 0.019 0.000 0.209 174 K C 2.215 178.724 176.600 -0.152 0.000 1.048 174 K CA 1.711 57.925 56.287 -0.122 0.000 0.927 174 K CB -0.374 32.089 32.500 -0.061 0.000 0.712 174 K HN 0.477 nan 8.250 nan 0.000 0.441 175 W N 1.293 122.378 121.300 -0.359 0.000 2.355 175 W HA -0.155 4.516 4.660 0.018 0.000 0.309 175 W C 1.985 178.091 176.519 -0.688 0.000 1.206 175 W CA 2.306 59.405 57.345 -0.409 0.000 1.284 175 W CB -0.686 28.575 29.460 -0.333 0.000 1.145 175 W HN 0.221 nan 8.180 nan 0.000 0.502 176 A N 0.234 122.374 122.820 -1.132 0.000 1.865 176 A HA -0.219 4.113 4.320 0.019 0.000 0.217 176 A C 2.103 179.058 177.584 -1.047 0.000 1.191 176 A CA 2.822 53.812 52.037 -1.744 0.000 0.623 176 A CB -1.342 16.953 19.000 -1.174 0.000 0.826 176 A HN 0.221 nan 8.150 nan 0.000 0.444 177 V N 0.157 119.753 119.914 -0.530 0.000 2.332 177 V HA -0.300 3.832 4.120 0.019 0.000 0.248 177 V C 2.446 178.393 176.094 -0.245 0.000 1.055 177 V CA 2.469 64.617 62.300 -0.254 0.000 1.038 177 V CB -0.885 30.856 31.823 -0.137 0.000 0.651 177 V HN 0.668 nan 8.190 nan 0.000 0.450 178 E N -0.212 119.807 120.200 -0.303 0.000 2.033 178 E HA -0.170 4.192 4.350 0.019 0.000 0.189 178 E C 1.826 178.277 176.600 -0.249 0.000 0.979 178 E CA 1.326 57.599 56.400 -0.211 0.000 0.802 178 E CB -0.194 29.423 29.700 -0.139 0.000 0.763 178 E HN 0.516 nan 8.360 nan 0.000 0.449 179 D N -0.343 119.780 120.400 -0.462 0.000 2.347 179 D HA -0.045 4.606 4.640 0.019 0.000 0.215 179 D C 0.585 176.803 176.300 -0.137 0.000 0.976 179 D CA 0.523 54.310 54.000 -0.356 0.000 0.884 179 D CB 0.121 40.637 40.800 -0.472 0.000 0.915 179 D HN 0.084 nan 8.370 nan 0.000 0.526 180 F N 0.620 120.380 119.950 -0.317 0.000 2.693 180 F HA 0.173 4.712 4.527 0.020 0.000 0.303 180 F C 0.473 176.161 175.800 -0.187 0.000 1.097 180 F CA -0.611 57.236 58.000 -0.255 0.000 1.330 180 F CB -0.893 37.947 39.000 -0.266 0.000 1.067 180 F HN -0.171 nan 8.300 nan 0.000 0.565 181 N N 1.387 120.084 118.700 -0.005 0.000 2.705 181 N HA -0.232 4.519 4.740 0.019 0.000 0.255 181 N C -0.324 175.168 175.510 -0.031 0.000 1.008 181 N CA 0.518 53.549 53.050 -0.031 0.000 0.742 181 N CB -1.658 36.805 38.487 -0.041 0.000 0.906 181 N HN 0.322 nan 8.380 nan 0.000 0.541 182 L N -0.056 121.161 121.223 -0.010 0.000 2.456 182 L HA 0.172 4.523 4.340 0.019 0.000 0.257 182 L C 1.585 178.456 176.870 0.002 0.000 1.162 182 L CA -0.282 54.560 54.840 0.003 0.000 0.808 182 L CB 0.601 42.721 42.059 0.101 0.000 1.136 182 L HN 0.222 nan 8.230 nan 0.000 0.466 183 Q N -0.013 119.786 119.800 -0.001 0.000 3.079 183 Q HA 0.428 4.779 4.340 0.019 0.000 0.210 183 Q C -0.629 175.380 176.000 0.014 0.000 1.169 183 Q CA -0.316 55.489 55.803 0.003 0.000 0.315 183 Q CB 1.181 29.906 28.738 -0.021 0.000 5.815 183 Q HN 0.789 nan 8.270 nan 0.000 0.311 184 T N -3.807 110.735 114.554 -0.019 0.000 2.889 184 T HA 0.514 4.875 4.350 0.019 0.000 0.315 184 T C 0.386 175.008 174.700 -0.130 0.000 1.291 184 T CA -0.199 61.835 62.100 -0.109 0.000 1.028 184 T CB 1.539 70.371 68.868 -0.058 0.000 1.235 184 T HN 0.863 nan 8.240 nan 0.000 0.491 185 G N 1.270 109.921 108.800 -0.249 0.000 2.203 185 G HA2 -0.242 3.729 3.960 0.019 0.000 0.263 185 G HA3 -0.242 3.729 3.960 0.019 0.000 0.263 185 G C -0.077 174.805 174.900 -0.029 0.000 1.012 185 G CA 0.679 45.694 45.100 -0.143 0.000 0.749 185 G HN 1.011 nan 8.290 nan 0.000 0.512 186 Q N -1.063 118.755 119.800 0.030 0.000 2.260 186 Q HA 0.571 4.922 4.340 0.019 0.000 0.242 186 Q C 0.195 176.259 176.000 0.105 0.000 0.932 186 Q CA -0.764 55.034 55.803 -0.009 0.000 0.891 186 Q CB 2.122 30.753 28.738 -0.178 0.000 1.222 186 Q HN 0.131 nan 8.270 nan 0.000 0.453 187 V N 2.879 122.781 119.914 -0.020 0.000 2.385 187 V HA 0.234 4.365 4.120 0.019 0.000 0.269 187 V C -0.698 175.384 176.094 -0.021 0.000 1.043 187 V CA -0.067 62.268 62.300 0.058 0.000 0.906 187 V CB -0.157 31.651 31.823 -0.025 0.000 0.995 187 V HN 0.528 nan 8.190 nan 0.000 0.467 188 F N 5.156 125.080 119.950 -0.043 0.000 2.415 188 F HA 0.505 5.042 4.527 0.016 0.000 0.348 188 F C 0.121 175.884 175.800 -0.062 0.000 1.119 188 F CA -0.779 57.183 58.000 -0.063 0.000 1.069 188 F CB 1.672 40.642 39.000 -0.050 0.000 1.124 188 F HN 0.376 nan 8.300 nan 0.000 0.472 189 L N 3.754 124.983 121.223 0.010 0.000 2.397 189 L HA 0.325 4.677 4.340 0.019 0.000 0.271 189 L C -0.585 176.218 176.870 -0.112 0.000 1.148 189 L CA 0.065 54.845 54.840 -0.099 0.000 0.825 189 L CB 0.773 42.597 42.059 -0.390 0.000 1.117 189 L HN 0.674 nan 8.230 nan 0.000 0.456 190 N N 2.480 121.105 118.700 -0.126 0.000 2.491 190 N HA 0.239 4.990 4.740 0.019 0.000 0.274 190 N C -0.035 175.309 175.510 -0.277 0.000 1.023 190 N CA -0.442 52.523 53.050 -0.141 0.000 0.902 190 N CB 0.995 39.472 38.487 -0.017 0.000 1.267 190 N HN 0.781 nan 8.380 nan 0.000 0.503 191 Q N 3.317 122.885 119.800 -0.387 0.000 2.387 191 Q HA 0.309 4.660 4.340 0.019 0.000 0.212 191 Q C -0.230 175.547 176.000 -0.371 0.000 0.925 191 Q CA 0.219 55.696 55.803 -0.543 0.000 0.901 191 Q CB 0.184 28.353 28.738 -0.948 0.000 1.020 191 Q HN 0.624 nan 8.270 nan 0.000 0.545 192 A N 4.132 126.807 122.820 -0.242 0.000 2.450 192 A HA 0.395 4.726 4.320 0.019 0.000 0.255 192 A C -2.212 175.281 177.584 -0.151 0.000 1.096 192 A CA -1.104 50.891 52.037 -0.070 0.000 0.778 192 A CB -0.182 18.801 19.000 -0.029 0.000 1.031 192 A HN 0.237 nan 8.150 nan 0.000 0.494 193 P HA 0.019 nan 4.420 nan 0.000 0.269 193 P C 0.202 177.454 177.300 -0.080 0.000 1.217 193 P CA 0.182 63.157 63.100 -0.208 0.000 0.783 193 P CB 0.245 31.946 31.700 0.002 0.000 0.898 194 F N -0.489 119.518 119.950 0.095 0.000 2.699 194 F HA -0.074 4.471 4.527 0.030 0.000 0.298 194 F C 2.500 178.385 175.800 0.142 0.000 1.154 194 F CA 0.598 58.684 58.000 0.144 0.000 1.457 194 F CB -0.243 38.930 39.000 0.288 0.000 1.106 194 F HN 0.258 nan 8.300 nan 0.000 0.585 195 S N -0.283 115.591 115.700 0.290 0.000 2.593 195 S HA -0.001 4.480 4.470 0.019 0.000 0.217 195 S C 0.054 174.822 174.600 0.280 0.000 0.966 195 S CA -0.122 58.226 58.200 0.246 0.000 0.914 195 S CB -0.351 62.963 63.200 0.191 0.000 0.776 195 S HN 0.177 nan 8.310 nan 0.000 0.523 196 F N 2.915 122.908 119.950 0.073 0.000 2.449 196 F HA 0.395 4.932 4.527 0.018 0.000 0.342 196 F C 0.498 176.316 175.800 0.029 0.000 1.127 196 F CA -2.381 55.645 58.000 0.045 0.000 0.975 196 F CB 1.408 40.423 39.000 0.024 0.000 1.146 196 F HN 0.107 nan 8.300 nan 0.000 0.444 197 D N 4.435 124.847 120.400 0.020 0.000 2.392 197 D HA -0.181 4.470 4.640 0.019 0.000 0.228 197 D C 1.721 177.785 176.300 -0.394 0.000 1.003 197 D CA 0.589 54.479 54.000 -0.183 0.000 0.917 197 D CB -0.291 40.461 40.800 -0.079 0.000 0.890 197 D HN 0.527 nan 8.370 nan 0.000 0.532 198 L N 1.340 122.053 121.223 -0.851 0.000 2.191 198 L HA -0.123 4.228 4.340 0.019 0.000 0.212 198 L C 2.147 178.828 176.870 -0.316 0.000 1.103 198 L CA 1.927 56.353 54.840 -0.690 0.000 0.769 198 L CB -0.996 40.427 42.059 -1.061 0.000 0.908 198 L HN 0.176 nan 8.230 nan 0.000 0.438 199 S N -1.909 113.654 115.700 -0.228 0.000 2.419 199 S HA -0.156 4.325 4.470 0.019 0.000 0.233 199 S C 1.904 176.537 174.600 0.055 0.000 1.016 199 S CA 1.254 59.453 58.200 -0.001 0.000 0.974 199 S CB -1.249 62.075 63.200 0.207 0.000 0.786 199 S HN 0.274 nan 8.310 nan 0.000 0.492 200 V N 2.005 121.921 119.914 0.003 0.000 2.490 200 V HA -0.132 3.999 4.120 0.019 0.000 0.250 200 V C 2.526 178.770 176.094 0.249 0.000 1.061 200 V CA 2.067 64.436 62.300 0.114 0.000 1.064 200 V CB -0.822 30.984 31.823 -0.027 0.000 0.670 200 V HN 0.606 nan 8.190 nan 0.000 0.461 201 M N 1.182 120.891 119.600 0.183 0.000 2.279 201 M HA -0.208 4.283 4.480 0.019 0.000 0.264 201 M C 1.668 178.151 176.300 0.305 0.000 1.062 201 M CA 2.454 58.004 55.300 0.416 0.000 1.099 201 M CB -0.188 32.591 32.600 0.298 0.000 1.394 201 M HN 0.699 nan 8.290 nan 0.000 0.426 202 D N -0.952 119.549 120.400 0.167 0.000 2.431 202 D HA 0.031 4.682 4.640 0.019 0.000 0.227 202 D C 1.653 177.900 176.300 -0.089 0.000 1.030 202 D CA 0.225 54.296 54.000 0.119 0.000 0.897 202 D CB -0.413 40.478 40.800 0.152 0.000 1.058 202 D HN 0.390 nan 8.370 nan 0.000 0.500 203 I N -0.004 120.528 120.570 -0.063 0.000 2.076 203 I HA -0.313 3.868 4.170 0.019 0.000 0.237 203 I C 1.925 177.787 176.117 -0.425 0.000 1.059 203 I CA 1.471 62.611 61.300 -0.266 0.000 1.317 203 I CB -0.408 37.365 38.000 -0.378 0.000 1.037 203 I HN 0.012 nan 8.210 nan 0.000 0.398 204 Y N -0.048 120.258 120.300 0.011 0.000 2.220 204 Y HA -0.080 4.482 4.550 0.019 0.000 0.291 204 Y C -0.329 175.531 175.900 -0.067 0.000 1.129 204 Y CA 0.963 59.067 58.100 0.007 0.000 1.161 204 Y CB -1.851 36.644 38.460 0.059 0.000 0.997 204 Y HN 0.185 nan 8.280 nan 0.000 0.522 205 P HA -0.181 nan 4.420 nan 0.000 0.218 205 P C 1.819 178.919 177.300 -0.334 0.000 1.149 205 P CA 2.033 65.089 63.100 -0.074 0.000 0.817 205 P CB 0.038 31.760 31.700 0.036 0.000 0.785 206 S N -0.981 114.261 115.700 -0.763 0.000 2.345 206 S HA -0.120 4.362 4.470 0.019 0.000 0.220 206 S C 1.826 176.184 174.600 -0.404 0.000 1.031 206 S CA 1.100 58.630 58.200 -1.116 0.000 0.996 206 S CB -1.084 61.394 63.200 -1.203 0.000 0.882 206 S HN -0.047 nan 8.310 nan 0.000 0.445 207 L N 1.773 122.871 121.223 -0.209 0.000 2.012 207 L HA -0.094 4.257 4.340 0.019 0.000 0.210 207 L C 2.588 179.520 176.870 0.104 0.000 1.073 207 L CA 1.697 56.569 54.840 0.053 0.000 0.748 207 L CB -0.821 41.270 42.059 0.053 0.000 0.891 207 L HN 0.458 nan 8.230 nan 0.000 0.431 208 V N -3.506 116.465 119.914 0.096 0.000 2.913 208 V HA -0.106 4.025 4.120 0.019 0.000 0.260 208 V C 1.871 178.096 176.094 0.219 0.000 1.098 208 V CA 1.733 64.157 62.300 0.208 0.000 1.121 208 V CB -1.088 30.831 31.823 0.159 0.000 0.714 208 V HN 0.623 nan 8.190 nan 0.000 0.487 209 T N -3.429 111.059 114.554 -0.110 0.000 3.129 209 T HA 0.476 4.838 4.350 0.019 0.000 0.267 209 T C 1.457 175.520 174.700 -1.061 0.000 1.018 209 T CA 0.483 62.422 62.100 -0.269 0.000 0.903 209 T CB 0.004 68.823 68.868 -0.082 0.000 1.067 209 T HN 1.587 nan 8.240 nan 0.000 0.549 210 G N 0.699 108.540 108.800 -1.599 0.000 2.249 210 G HA2 -0.069 3.902 3.960 0.019 0.000 0.273 210 G HA3 -0.069 3.902 3.960 0.019 0.000 0.273 210 G C 0.501 175.026 174.900 -0.625 0.000 1.036 210 G CA -0.095 43.928 45.100 -1.797 0.000 0.824 210 G HN 1.032 nan 8.290 nan 0.000 0.504 211 G N -1.484 107.170 108.800 -0.243 0.000 2.563 211 G HA2 0.622 4.593 3.960 0.019 0.000 0.283 211 G HA3 0.622 4.593 3.960 0.019 0.000 0.283 211 G C -0.119 174.865 174.900 0.140 0.000 1.309 211 G CA 0.374 45.497 45.100 0.039 0.000 1.022 211 G HN 0.638 nan 8.290 nan 0.000 0.501 212 T N 0.774 115.441 114.554 0.188 0.000 2.815 212 T HA 0.393 4.754 4.350 0.019 0.000 0.289 212 T C -0.015 174.764 174.700 0.131 0.000 1.000 212 T CA -0.186 61.992 62.100 0.130 0.000 0.958 212 T CB 1.027 69.981 68.868 0.142 0.000 0.944 212 T HN 0.258 nan 8.240 nan 0.000 0.442 213 L N 3.551 124.780 121.223 0.009 0.000 2.313 213 L HA 0.339 4.690 4.340 0.019 0.000 0.282 213 L C -0.200 176.537 176.870 -0.222 0.000 1.092 213 L CA -0.510 54.298 54.840 -0.054 0.000 0.831 213 L CB 0.549 42.592 42.059 -0.027 0.000 1.159 213 L HN 0.582 nan 8.230 nan 0.000 0.442 214 W N 5.621 126.763 121.300 -0.262 0.000 2.282 214 W HA 0.587 5.256 4.660 0.014 0.000 0.322 214 W C -0.650 175.692 176.519 -0.295 0.000 1.011 214 W CA -1.126 56.054 57.345 -0.276 0.000 1.392 214 W CB 1.363 30.736 29.460 -0.146 0.000 1.215 214 W HN 0.495 nan 8.180 nan 0.000 0.394 215 A N 6.882 129.410 122.820 -0.487 0.000 2.331 215 A HA 0.634 4.965 4.320 0.019 0.000 0.283 215 A C -0.733 176.776 177.584 -0.125 0.000 1.142 215 A CA -0.403 51.462 52.037 -0.286 0.000 0.812 215 A CB 0.697 19.518 19.000 -0.298 0.000 1.074 215 A HN 0.595 nan 8.150 nan 0.000 0.497 216 I N 2.295 122.828 120.570 -0.062 0.000 2.433 216 I HA 0.288 4.469 4.170 0.019 0.000 0.292 216 I C -0.664 175.451 176.117 -0.003 0.000 1.001 216 I CA -0.703 60.613 61.300 0.026 0.000 1.119 216 I CB 2.073 40.096 38.000 0.038 0.000 1.289 216 I HN 0.885 nan 8.210 nan 0.000 0.438 217 D N 5.079 125.558 120.400 0.132 0.000 2.487 217 D HA 0.195 4.846 4.640 0.019 0.000 0.262 217 D C 0.864 177.312 176.300 0.247 0.000 1.130 217 D CA -0.810 53.310 54.000 0.202 0.000 1.038 217 D CB 0.953 42.002 40.800 0.415 0.000 1.142 217 D HN 0.445 nan 8.370 nan 0.000 0.575 218 K N -0.283 120.343 120.400 0.376 0.000 2.032 218 K HA -0.227 4.104 4.320 0.019 0.000 0.209 218 K C 0.817 177.475 176.600 0.097 0.000 1.048 218 K CA 1.693 58.066 56.287 0.143 0.000 0.927 218 K CB -0.283 32.187 32.500 -0.050 0.000 0.712 218 K HN 0.402 nan 8.250 nan 0.000 0.441 219 D N 0.759 121.220 120.400 0.103 0.000 2.117 219 D HA -0.204 4.447 4.640 0.019 0.000 0.197 219 D C 1.954 178.299 176.300 0.076 0.000 0.987 219 D CA 1.280 55.326 54.000 0.077 0.000 0.829 219 D CB -0.170 40.681 40.800 0.085 0.000 0.961 219 D HN 0.374 nan 8.370 nan 0.000 0.460 220 M N 0.435 120.093 119.600 0.097 0.000 2.086 220 M HA -0.149 4.342 4.480 0.019 0.000 0.261 220 M C 2.153 178.483 176.300 0.049 0.000 1.067 220 M CA 1.282 56.623 55.300 0.069 0.000 1.116 220 M CB -0.019 32.633 32.600 0.086 0.000 1.348 220 M HN -0.080 nan 8.290 nan 0.000 0.407 221 I N 0.393 121.011 120.570 0.081 0.000 2.264 221 I HA -0.276 3.905 4.170 0.019 0.000 0.248 221 I C 2.562 178.703 176.117 0.040 0.000 1.111 221 I CA 1.292 62.640 61.300 0.081 0.000 1.382 221 I CB -0.687 37.412 38.000 0.165 0.000 1.060 221 I HN 0.388 nan 8.210 nan 0.000 0.418 222 A N 0.560 123.409 122.820 0.049 0.000 1.969 222 A HA -0.079 4.253 4.320 0.019 0.000 0.218 222 A C 1.538 179.142 177.584 0.034 0.000 1.169 222 A CA 0.982 53.043 52.037 0.039 0.000 0.635 222 A CB -0.269 18.753 19.000 0.037 0.000 0.810 222 A HN 0.332 nan 8.150 nan 0.000 0.445 223 R N 0.080 120.599 120.500 0.032 0.000 2.666 223 R HA 0.191 4.542 4.340 0.019 0.000 0.275 223 R C -1.930 174.387 176.300 0.029 0.000 1.266 223 R CA -1.868 54.255 56.100 0.038 0.000 1.401 223 R CB 0.710 31.034 30.300 0.040 0.000 1.145 223 R HN 0.298 nan 8.270 nan 0.000 0.581 224 P HA -0.294 nan 4.420 nan 0.000 0.219 224 P C 0.695 178.096 177.300 0.169 0.000 1.158 224 P CA 1.419 64.555 63.100 0.060 0.000 0.895 224 P CB 0.338 32.177 31.700 0.233 0.000 0.792 225 K N -0.321 120.192 120.400 0.188 0.000 2.063 225 K HA -0.142 4.189 4.320 0.019 0.000 0.208 225 K C 1.775 178.465 176.600 0.151 0.000 1.048 225 K CA 1.450 57.857 56.287 0.200 0.000 0.928 225 K CB -0.939 31.639 32.500 0.130 0.000 0.713 225 K HN 0.192 nan 8.250 nan 0.000 0.442 226 D N 0.971 121.423 120.400 0.086 0.000 2.123 226 D HA -0.101 4.550 4.640 0.019 0.000 0.200 226 D C 1.940 178.274 176.300 0.056 0.000 0.976 226 D CA 0.332 54.372 54.000 0.066 0.000 0.831 226 D CB -0.241 40.584 40.800 0.042 0.000 0.974 226 D HN 0.030 nan 8.370 nan 0.000 0.469 227 L N -0.069 121.137 121.223 -0.027 0.000 1.956 227 L HA -0.236 4.115 4.340 0.019 0.000 0.216 227 L C 2.173 178.981 176.870 -0.103 0.000 1.073 227 L CA 1.610 56.369 54.840 -0.134 0.000 0.762 227 L CB -0.373 41.442 42.059 -0.407 0.000 0.889 227 L HN -0.012 nan 8.230 nan 0.000 0.433 228 F N 0.101 120.142 119.950 0.151 0.000 2.269 228 F HA -0.153 4.392 4.527 0.030 0.000 0.301 228 F C 2.568 178.459 175.800 0.151 0.000 1.082 228 F CA 0.987 59.089 58.000 0.169 0.000 1.360 228 F CB -1.042 38.043 39.000 0.141 0.000 1.041 228 F HN 0.159 nan 8.300 nan 0.000 0.512 229 A N -1.219 121.756 122.820 0.258 0.000 1.929 229 A HA -0.144 4.187 4.320 0.019 0.000 0.216 229 A C 2.407 180.103 177.584 0.186 0.000 1.176 229 A CA 1.683 53.835 52.037 0.190 0.000 0.628 229 A CB -1.011 18.075 19.000 0.142 0.000 0.816 229 A HN 0.307 nan 8.150 nan 0.000 0.444 230 S N -0.541 115.285 115.700 0.209 0.000 2.355 230 S HA -0.079 4.403 4.470 0.019 0.000 0.222 230 S C 1.908 176.641 174.600 0.222 0.000 1.031 230 S CA 1.229 59.617 58.200 0.313 0.000 0.993 230 S CB -0.335 63.075 63.200 0.350 0.000 0.859 230 S HN 0.328 nan 8.310 nan 0.000 0.453 231 L N 2.119 123.455 121.223 0.188 0.000 2.083 231 L HA -0.003 4.348 4.340 0.019 0.000 0.209 231 L C 2.735 179.622 176.870 0.028 0.000 1.083 231 L CA 1.638 56.547 54.840 0.115 0.000 0.752 231 L CB -1.711 40.572 42.059 0.374 0.000 0.899 231 L HN 0.439 nan 8.230 nan 0.000 0.433 232 E N 0.382 120.646 120.200 0.107 0.000 2.110 232 E HA -0.222 4.139 4.350 0.019 0.000 0.193 232 E C 2.009 178.592 176.600 -0.029 0.000 0.988 232 E CA 1.324 57.762 56.400 0.063 0.000 0.804 232 E CB 0.157 29.919 29.700 0.104 0.000 0.745 232 E HN 0.588 nan 8.360 nan 0.000 0.458 233 Q N -0.157 119.620 119.800 -0.039 0.000 2.269 233 Q HA -0.035 4.317 4.340 0.019 0.000 0.201 233 Q C 2.253 178.017 176.000 -0.394 0.000 0.946 233 Q CA 1.038 56.799 55.803 -0.069 0.000 0.877 233 Q CB 0.065 28.880 28.738 0.128 0.000 0.963 233 Q HN 0.280 nan 8.270 nan 0.000 0.472 234 S N 1.274 116.447 115.700 -0.878 0.000 2.359 234 S HA -0.241 4.241 4.470 0.019 0.000 0.224 234 S C 0.964 175.064 174.600 -0.833 0.000 1.035 234 S CA 1.398 58.523 58.200 -1.792 0.000 1.018 234 S CB -0.259 61.815 63.200 -1.877 0.000 0.876 234 S HN 0.476 nan 8.310 nan 0.000 0.448 235 D N -0.023 120.108 120.400 -0.449 0.000 2.870 235 D HA -0.150 4.502 4.640 0.019 0.000 0.228 235 D C -0.568 175.585 176.300 -0.245 0.000 1.147 235 D CA 0.514 54.363 54.000 -0.252 0.000 0.757 235 D CB -2.312 38.381 40.800 -0.179 0.000 1.091 235 D HN 0.681 nan 8.370 nan 0.000 0.429 236 I N 0.549 120.949 120.570 -0.285 0.000 2.775 236 I HA -0.109 4.073 4.170 0.019 0.000 0.290 236 I C 1.861 177.848 176.117 -0.217 0.000 1.203 236 I CA 0.847 62.013 61.300 -0.223 0.000 1.433 236 I CB 0.672 38.581 38.000 -0.152 0.000 1.354 236 I HN 0.198 nan 8.210 nan 0.000 0.579 237 Q N 3.994 123.636 119.800 -0.265 0.000 2.391 237 Q HA 0.233 4.584 4.340 0.019 0.000 0.243 237 Q C -0.617 175.124 176.000 -0.432 0.000 0.874 237 Q CA 0.242 55.852 55.803 -0.321 0.000 0.950 237 Q CB 1.072 29.639 28.738 -0.284 0.000 1.103 237 Q HN 0.488 nan 8.270 nan 0.000 0.544 238 V N 1.460 121.068 119.914 -0.510 0.000 2.407 238 V HA 0.246 4.377 4.120 0.019 0.000 0.291 238 V C -1.373 174.534 176.094 -0.312 0.000 1.018 238 V CA -0.699 61.265 62.300 -0.560 0.000 0.842 238 V CB 1.701 32.887 31.823 -1.062 0.000 0.996 238 V HN 0.289 nan 8.190 nan 0.000 0.426 239 W N 5.155 126.160 121.300 -0.491 0.000 2.294 239 W HA 0.527 5.198 4.660 0.018 0.000 0.314 239 W C -0.810 175.555 176.519 -0.258 0.000 1.044 239 W CA -0.439 56.712 57.345 -0.324 0.000 1.284 239 W CB 1.631 30.857 29.460 -0.391 0.000 1.231 239 W HN 0.486 nan 8.180 nan 0.000 0.419 240 T N 4.906 119.331 114.554 -0.215 0.000 2.772 240 T HA 0.448 4.809 4.350 0.019 0.000 0.288 240 T C -0.089 174.474 174.700 -0.228 0.000 0.994 240 T CA -0.164 61.839 62.100 -0.162 0.000 0.951 240 T CB 1.349 70.171 68.868 -0.077 0.000 0.933 240 T HN 0.408 nan 8.240 nan 0.000 0.447 241 S N 1.845 117.527 115.700 -0.029 0.000 2.661 241 S HA 0.719 5.200 4.470 0.019 0.000 0.268 241 S C -0.209 174.627 174.600 0.394 0.000 1.162 241 S CA -0.943 57.319 58.200 0.103 0.000 0.817 241 S CB 1.029 64.362 63.200 0.223 0.000 1.141 241 S HN 0.708 nan 8.310 nan 0.000 0.477 242 T N -1.049 113.748 114.554 0.406 0.000 2.849 242 T HA 0.544 4.906 4.350 0.019 0.000 0.284 242 T C -2.106 172.890 174.700 0.493 0.000 1.004 242 T CA -1.380 60.978 62.100 0.430 0.000 1.021 242 T CB 0.421 69.507 68.868 0.362 0.000 1.013 242 T HN 0.344 nan 8.240 nan 0.000 0.527 243 P HA -0.037 nan 4.420 nan 0.000 0.217 243 P C 1.813 179.178 177.300 0.110 0.000 1.150 243 P CA 0.917 64.031 63.100 0.023 0.000 0.832 243 P CB -0.078 31.579 31.700 -0.072 0.000 0.787 244 S N -1.257 114.543 115.700 0.166 0.000 2.370 244 S HA -0.178 4.303 4.470 0.019 0.000 0.226 244 S C 1.645 176.362 174.600 0.196 0.000 1.033 244 S CA 1.079 59.370 58.200 0.151 0.000 1.011 244 S CB -1.213 62.077 63.200 0.150 0.000 0.852 244 S HN 0.137 nan 8.310 nan 0.000 0.457 245 F N 2.281 122.338 119.950 0.177 0.000 2.134 245 F HA -0.093 4.435 4.527 0.002 0.000 0.299 245 F C 2.324 178.277 175.800 0.256 0.000 1.097 245 F CA 1.074 59.195 58.000 0.201 0.000 1.264 245 F CB -0.512 38.624 39.000 0.225 0.000 1.001 245 F HN 0.184 nan 8.300 nan 0.000 0.479 246 A N -0.286 122.814 122.820 0.466 0.000 1.898 246 A HA -0.220 4.111 4.320 0.019 0.000 0.216 246 A C 2.162 179.759 177.584 0.021 0.000 1.181 246 A CA 1.734 53.975 52.037 0.340 0.000 0.620 246 A CB -0.964 18.327 19.000 0.485 0.000 0.819 246 A HN 0.542 nan 8.150 nan 0.000 0.442 247 E N -0.454 119.755 120.200 0.015 0.000 2.085 247 E HA -0.269 4.092 4.350 0.019 0.000 0.194 247 E C 2.032 178.601 176.600 -0.052 0.000 0.994 247 E CA 1.859 58.246 56.400 -0.022 0.000 0.801 247 E CB -0.216 29.480 29.700 -0.006 0.000 0.743 247 E HN 0.755 nan 8.360 nan 0.000 0.453 248 M N -0.422 119.121 119.600 -0.095 0.000 2.132 248 M HA -0.094 4.397 4.480 0.019 0.000 0.263 248 M C 2.209 178.421 176.300 -0.146 0.000 1.065 248 M CA 1.582 56.812 55.300 -0.116 0.000 1.122 248 M CB -0.741 31.761 32.600 -0.164 0.000 1.365 248 M HN 0.056 nan 8.290 nan 0.000 0.411 249 C N 0.432 119.534 119.300 -0.330 0.000 2.422 249 C HA 0.026 4.497 4.460 0.019 0.000 0.279 249 C C 2.710 177.500 174.990 -0.333 0.000 1.305 249 C CA 0.677 59.428 59.018 -0.445 0.000 1.757 249 C CB -1.452 25.592 27.740 -1.160 0.000 1.962 249 C HN 0.693 nan 8.230 nan 0.000 0.499 250 L N 0.038 121.166 121.223 -0.158 0.000 2.362 250 L HA -0.096 4.255 4.340 0.019 0.000 0.219 250 L C 2.352 179.247 176.870 0.041 0.000 1.134 250 L CA 0.708 55.594 54.840 0.077 0.000 0.807 250 L CB -0.390 41.716 42.059 0.080 0.000 0.927 250 L HN 0.329 nan 8.230 nan 0.000 0.447 251 M N -1.119 118.485 119.600 0.006 0.000 2.557 251 M HA 0.023 4.514 4.480 0.019 0.000 0.259 251 M C 0.722 177.010 176.300 -0.021 0.000 1.086 251 M CA 0.770 56.075 55.300 0.009 0.000 1.096 251 M CB -0.637 31.976 32.600 0.022 0.000 1.424 251 M HN -0.004 nan 8.290 nan 0.000 0.488 252 E N 0.441 120.601 120.200 -0.067 0.000 2.167 252 E HA 0.392 4.753 4.350 0.019 0.000 0.284 252 E C 0.629 177.141 176.600 -0.147 0.000 1.016 252 E CA -0.120 56.139 56.400 -0.235 0.000 0.817 252 E CB 1.464 30.682 29.700 -0.804 0.000 1.080 252 E HN 0.175 nan 8.360 nan 0.000 0.397 253 A N 3.286 126.029 122.820 -0.129 0.000 1.978 253 A HA -0.204 4.127 4.320 0.019 0.000 0.220 253 A C 1.916 179.438 177.584 -0.103 0.000 1.170 253 A CA 2.110 54.092 52.037 -0.092 0.000 0.636 253 A CB -0.278 18.673 19.000 -0.083 0.000 0.810 253 A HN 0.571 nan 8.150 nan 0.000 0.448 254 S N -1.739 113.874 115.700 -0.144 0.000 2.561 254 S HA 0.080 4.561 4.470 0.019 0.000 0.225 254 S C 0.508 175.079 174.600 -0.049 0.000 0.977 254 S CA -0.132 57.999 58.200 -0.114 0.000 0.926 254 S CB -0.515 62.614 63.200 -0.118 0.000 0.769 254 S HN 0.392 nan 8.310 nan 0.000 0.533 255 F N 3.209 123.049 119.950 -0.183 0.000 2.556 255 F HA 0.599 5.142 4.527 0.027 0.000 0.344 255 F C 0.323 176.069 175.800 -0.091 0.000 1.255 255 F CA -0.500 57.493 58.000 -0.011 0.000 1.091 255 F CB -0.350 38.695 39.000 0.075 0.000 1.325 255 F HN 0.205 nan 8.300 nan 0.000 0.627 256 S N 2.919 118.325 115.700 -0.489 0.000 2.790 256 S HA 0.187 4.669 4.470 0.019 0.000 0.292 256 S C 0.872 174.942 174.600 -0.884 0.000 1.197 256 S CA -0.474 57.143 58.200 -0.972 0.000 0.851 256 S CB 1.134 64.009 63.200 -0.542 0.000 1.217 256 S HN 0.643 nan 8.310 nan 0.000 0.526 257 E N 0.716 120.369 120.200 -0.911 0.000 2.160 257 E HA -0.132 4.229 4.350 0.019 0.000 0.195 257 E C 1.703 178.239 176.600 -0.106 0.000 0.991 257 E CA 1.477 57.711 56.400 -0.277 0.000 0.810 257 E CB -0.220 29.363 29.700 -0.196 0.000 0.742 257 E HN 0.456 nan 8.360 nan 0.000 0.466 258 S N -0.070 115.536 115.700 -0.157 0.000 2.399 258 S HA -0.176 4.305 4.470 0.019 0.000 0.231 258 S C 1.906 176.486 174.600 -0.035 0.000 1.022 258 S CA 1.423 59.573 58.200 -0.084 0.000 0.983 258 S CB -0.158 62.986 63.200 -0.093 0.000 0.803 258 S HN 0.403 nan 8.310 nan 0.000 0.480 259 M N -0.167 119.422 119.600 -0.019 0.000 2.287 259 M HA 0.270 4.762 4.480 0.019 0.000 0.266 259 M C -0.450 175.892 176.300 0.070 0.000 1.079 259 M CA 1.179 56.510 55.300 0.052 0.000 1.146 259 M CB 0.264 32.936 32.600 0.120 0.000 1.374 259 M HN 0.221 nan 8.290 nan 0.000 0.435 260 L N 1.540 122.826 121.223 0.104 0.000 2.529 260 L HA 0.314 4.665 4.340 0.019 0.000 0.246 260 L C -1.855 175.059 176.870 0.073 0.000 1.394 260 L CA -1.312 53.573 54.840 0.074 0.000 0.906 260 L CB 0.895 42.995 42.059 0.069 0.000 1.170 260 L HN 0.018 nan 8.230 nan 0.000 0.501 261 P HA -0.142 nan 4.420 nan 0.000 0.219 261 P C 0.373 177.664 177.300 -0.015 0.000 1.146 261 P CA 1.243 64.346 63.100 0.006 0.000 0.808 261 P CB 0.324 32.015 31.700 -0.015 0.000 0.779 262 N N -0.632 118.037 118.700 -0.052 0.000 2.251 262 N HA 0.098 4.849 4.740 0.019 0.000 0.217 262 N C 0.598 176.023 175.510 -0.142 0.000 1.124 262 N CA -0.258 52.741 53.050 -0.084 0.000 0.843 262 N CB -0.246 38.188 38.487 -0.090 0.000 1.024 262 N HN 0.169 nan 8.380 nan 0.000 0.501 263 M N 1.620 121.121 119.600 -0.164 0.000 2.248 263 M HA -0.020 4.471 4.480 0.019 0.000 0.345 263 M C 1.164 177.289 176.300 -0.291 0.000 1.243 263 M CA 0.604 55.703 55.300 -0.336 0.000 1.090 263 M CB 0.744 33.018 32.600 -0.544 0.000 1.683 263 M HN -0.072 nan 8.290 nan 0.000 0.450 264 K N 2.118 122.302 120.400 -0.359 0.000 2.544 264 K HA 0.199 4.530 4.320 0.019 0.000 0.213 264 K C -0.926 175.500 176.600 -0.289 0.000 1.392 264 K CA 0.490 56.623 56.287 -0.257 0.000 0.980 264 K CB 0.840 33.219 32.500 -0.201 0.000 1.177 264 K HN 0.693 nan 8.250 nan 0.000 0.570 265 T N 1.155 115.452 114.554 -0.430 0.000 3.109 265 T HA 0.480 4.841 4.350 0.019 0.000 0.311 265 T C -1.517 172.893 174.700 -0.484 0.000 1.011 265 T CA -0.427 61.450 62.100 -0.371 0.000 1.026 265 T CB 0.811 69.500 68.868 -0.298 0.000 1.047 265 T HN -0.049 nan 8.240 nan 0.000 0.448 266 F N 2.802 122.595 119.950 -0.261 0.000 2.427 266 F HA 0.615 5.152 4.527 0.016 0.000 0.346 266 F C -0.080 175.430 175.800 -0.484 0.000 1.120 266 F CA -1.064 56.712 58.000 -0.373 0.000 1.033 266 F CB 1.151 39.944 39.000 -0.344 0.000 1.126 266 F HN 0.254 nan 8.300 nan 0.000 0.462 267 L N 4.791 125.770 121.223 -0.406 0.000 2.325 267 L HA 0.531 4.882 4.340 0.019 0.000 0.281 267 L C -1.183 175.406 176.870 -0.468 0.000 1.004 267 L CA -0.565 54.019 54.840 -0.427 0.000 0.823 267 L CB 1.228 43.059 42.059 -0.380 0.000 1.236 267 L HN 0.406 nan 8.230 nan 0.000 0.415 268 F N 2.048 122.018 119.950 0.033 0.000 2.532 268 F HA 0.716 5.252 4.527 0.015 0.000 0.321 268 F C 0.120 175.948 175.800 0.048 0.000 1.089 268 F CA -0.718 57.332 58.000 0.083 0.000 0.926 268 F CB 1.978 41.036 39.000 0.098 0.000 1.168 268 F HN 0.432 nan 8.300 nan 0.000 0.459 269 C N 0.506 119.968 119.300 0.270 0.000 3.306 269 C HA 0.656 5.128 4.460 0.019 0.000 0.335 269 C C 0.607 175.697 174.990 0.167 0.000 1.382 269 C CA 0.380 59.495 59.018 0.161 0.000 1.254 269 C CB 1.239 29.033 27.740 0.089 0.000 1.555 269 C HN 1.284 nan 8.230 nan 0.000 0.463 270 G N 2.056 110.933 108.800 0.130 0.000 2.345 270 G HA2 -0.092 3.879 3.960 0.019 0.000 0.218 270 G HA3 -0.092 3.879 3.960 0.019 0.000 0.218 270 G C -0.266 174.713 174.900 0.131 0.000 1.058 270 G CA 0.703 45.924 45.100 0.201 0.000 0.632 270 G HN 1.012 nan 8.290 nan 0.000 0.508 271 E N -0.948 119.307 120.200 0.091 0.000 2.460 271 E HA 0.586 4.947 4.350 0.019 0.000 0.277 271 E C -0.738 175.851 176.600 -0.018 0.000 1.010 271 E CA -1.004 55.418 56.400 0.037 0.000 0.838 271 E CB 1.817 31.571 29.700 0.090 0.000 1.448 271 E HN 0.225 nan 8.360 nan 0.000 0.462 272 V N 1.646 121.552 119.914 -0.014 0.000 2.585 272 V HA -0.007 4.125 4.120 0.019 0.000 0.296 272 V C -0.209 175.881 176.094 -0.007 0.000 1.035 272 V CA 0.032 62.330 62.300 -0.004 0.000 1.084 272 V CB 0.301 32.176 31.823 0.086 0.000 0.953 272 V HN 0.399 nan 8.190 nan 0.000 0.483 273 L N 9.613 130.817 121.223 -0.031 0.000 2.259 273 L HA 0.551 4.903 4.340 0.019 0.000 0.288 273 L C -2.336 174.501 176.870 -0.055 0.000 1.051 273 L CA -1.726 53.052 54.840 -0.103 0.000 0.824 273 L CB 0.987 42.970 42.059 -0.127 0.000 1.206 273 L HN 0.411 nan 8.230 nan 0.000 0.429 274 P HA 0.122 nan 4.420 nan 0.000 0.271 274 P C 0.419 177.711 177.300 -0.013 0.000 1.216 274 P CA -0.060 63.038 63.100 -0.003 0.000 0.776 274 P CB 0.590 32.281 31.700 -0.014 0.000 0.881 275 N N 2.922 121.645 118.700 0.039 0.000 2.094 275 N HA -0.243 4.508 4.740 0.019 0.000 0.191 275 N C 1.310 176.822 175.510 0.004 0.000 1.023 275 N CA 1.563 54.638 53.050 0.042 0.000 0.857 275 N CB -0.138 38.401 38.487 0.086 0.000 1.013 275 N HN 0.358 nan 8.380 nan 0.000 0.426 276 E N 0.591 120.785 120.200 -0.009 0.000 2.110 276 E HA -0.085 4.277 4.350 0.019 0.000 0.193 276 E C 2.056 178.632 176.600 -0.039 0.000 0.988 276 E CA 0.515 56.902 56.400 -0.022 0.000 0.804 276 E CB -0.169 29.517 29.700 -0.023 0.000 0.745 276 E HN 0.211 nan 8.360 nan 0.000 0.458 277 V N 1.091 120.965 119.914 -0.066 0.000 2.343 277 V HA -0.248 3.884 4.120 0.019 0.000 0.247 277 V C 2.496 178.514 176.094 -0.126 0.000 1.051 277 V CA 1.750 63.985 62.300 -0.108 0.000 1.036 277 V CB -0.819 30.895 31.823 -0.182 0.000 0.654 277 V HN 0.292 nan 8.190 nan 0.000 0.451 278 A N -0.234 122.518 122.820 -0.114 0.000 1.933 278 A HA -0.223 4.108 4.320 0.019 0.000 0.218 278 A C 2.294 179.859 177.584 -0.033 0.000 1.175 278 A CA 1.849 53.842 52.037 -0.074 0.000 0.628 278 A CB -0.477 18.511 19.000 -0.021 0.000 0.814 278 A HN 0.423 nan 8.150 nan 0.000 0.444 279 R N 0.213 120.701 120.500 -0.020 0.000 2.083 279 R HA -0.076 4.275 4.340 0.019 0.000 0.237 279 R C 2.115 178.406 176.300 -0.016 0.000 1.137 279 R CA 1.992 58.088 56.100 -0.007 0.000 0.951 279 R CB -0.376 29.920 30.300 -0.007 0.000 0.851 279 R HN 0.609 nan 8.270 nan 0.000 0.434 280 K N -0.001 120.383 120.400 -0.026 0.000 2.103 280 K HA -0.114 4.217 4.320 0.019 0.000 0.207 280 K C 2.026 178.615 176.600 -0.019 0.000 1.048 280 K CA 1.342 57.615 56.287 -0.024 0.000 0.930 280 K CB -0.230 32.261 32.500 -0.015 0.000 0.716 280 K HN 0.162 nan 8.250 nan 0.000 0.444 281 L N 0.737 121.938 121.223 -0.036 0.000 2.056 281 L HA -0.169 4.182 4.340 0.019 0.000 0.207 281 L C 2.363 179.280 176.870 0.079 0.000 1.078 281 L CA 1.073 55.895 54.840 -0.031 0.000 0.749 281 L CB -0.416 41.452 42.059 -0.319 0.000 0.901 281 L HN 0.172 nan 8.230 nan 0.000 0.433 282 I N -0.552 120.044 120.570 0.044 0.000 2.226 282 I HA -0.251 3.931 4.170 0.019 0.000 0.245 282 I C 2.625 178.767 176.117 0.042 0.000 1.100 282 I CA 1.169 62.515 61.300 0.076 0.000 1.374 282 I CB -0.292 37.742 38.000 0.057 0.000 1.057 282 I HN 0.297 nan 8.210 nan 0.000 0.413 283 E N 0.755 120.952 120.200 -0.004 0.000 2.031 283 E HA -0.207 4.154 4.350 0.019 0.000 0.193 283 E C 2.344 178.879 176.600 -0.109 0.000 0.994 283 E CA 1.125 57.498 56.400 -0.045 0.000 0.800 283 E CB -0.162 29.506 29.700 -0.053 0.000 0.752 283 E HN 0.399 nan 8.360 nan 0.000 0.447 284 R N -0.170 120.227 120.500 -0.173 0.000 2.120 284 R HA -0.053 4.298 4.340 0.019 0.000 0.234 284 R C 0.671 176.550 176.300 -0.703 0.000 1.123 284 R CA 0.753 56.575 56.100 -0.464 0.000 0.975 284 R CB -0.208 29.749 30.300 -0.572 0.000 0.866 284 R HN 0.123 nan 8.270 nan 0.000 0.446 285 F N 1.044 120.960 119.950 -0.056 0.000 2.622 285 F HA 0.298 4.835 4.527 0.017 0.000 0.338 285 F C -1.543 174.270 175.800 0.022 0.000 1.334 285 F CA -2.230 55.765 58.000 -0.008 0.000 1.179 285 F CB 1.587 40.651 39.000 0.108 0.000 1.471 285 F HN -0.135 nan 8.300 nan 0.000 0.576 286 P HA -0.167 nan 4.420 nan 0.000 0.228 286 P C 0.802 178.156 177.300 0.090 0.000 1.151 286 P CA 1.192 64.339 63.100 0.078 0.000 0.770 286 P CB 0.409 32.123 31.700 0.024 0.000 0.786 287 K N -0.874 119.589 120.400 0.105 0.000 2.358 287 K HA 0.297 4.629 4.320 0.019 0.000 0.197 287 K C 1.057 177.695 176.600 0.063 0.000 1.025 287 K CA -0.094 56.234 56.287 0.068 0.000 1.104 287 K CB 0.695 33.218 32.500 0.040 0.000 0.855 287 K HN 0.077 nan 8.250 nan 0.000 0.531 288 A N 1.102 123.994 122.820 0.120 0.000 2.295 288 A HA 0.469 4.800 4.320 0.019 0.000 0.318 288 A C -0.204 177.460 177.584 0.134 0.000 1.134 288 A CA -0.201 51.885 52.037 0.082 0.000 0.827 288 A CB 0.680 19.748 19.000 0.114 0.000 1.136 288 A HN 0.019 nan 8.150 nan 0.000 0.493 289 T N 2.101 116.684 114.554 0.047 0.000 2.799 289 T HA 0.507 4.868 4.350 0.019 0.000 0.286 289 T C -0.193 174.552 174.700 0.076 0.000 0.973 289 T CA 0.219 62.327 62.100 0.013 0.000 1.035 289 T CB 0.190 68.926 68.868 -0.220 0.000 0.932 289 T HN 0.405 nan 8.240 nan 0.000 0.469 290 I N 3.599 124.275 120.570 0.178 0.000 2.354 290 I HA 0.468 4.649 4.170 0.019 0.000 0.292 290 I C -0.336 175.884 176.117 0.171 0.000 0.989 290 I CA -0.683 60.756 61.300 0.231 0.000 1.188 290 I CB 1.605 39.766 38.000 0.269 0.000 1.342 290 I HN 0.398 nan 8.210 nan 0.000 0.457 291 M N 6.312 125.966 119.600 0.090 0.000 2.253 291 M HA 0.374 4.866 4.480 0.019 0.000 0.314 291 M C -0.809 175.552 176.300 0.101 0.000 1.019 291 M CA -0.318 54.995 55.300 0.021 0.000 0.932 291 M CB 1.506 33.964 32.600 -0.236 0.000 1.606 291 M HN 0.402 nan 8.290 nan 0.000 0.430 292 N N 1.587 120.366 118.700 0.131 0.000 2.399 292 N HA 0.744 5.495 4.740 0.019 0.000 0.295 292 N C -1.501 174.086 175.510 0.127 0.000 1.048 292 N CA -0.184 52.958 53.050 0.153 0.000 0.886 292 N CB 1.343 39.894 38.487 0.106 0.000 1.185 292 N HN 0.723 nan 8.380 nan 0.000 0.487 293 T N -0.326 114.323 114.554 0.157 0.000 2.896 293 T HA 0.524 4.886 4.350 0.019 0.000 0.297 293 T C -1.345 173.505 174.700 0.250 0.000 1.108 293 T CA -0.718 61.526 62.100 0.241 0.000 1.004 293 T CB 1.235 70.268 68.868 0.276 0.000 1.159 293 T HN 0.447 nan 8.240 nan 0.000 0.499 294 Y N 0.083 120.467 120.300 0.140 0.000 2.524 294 Y HA 0.738 5.299 4.550 0.019 0.000 0.347 294 Y C -0.405 175.554 175.900 0.098 0.000 1.005 294 Y CA 0.066 58.204 58.100 0.063 0.000 1.025 294 Y CB 1.884 40.339 38.460 -0.008 0.000 1.275 294 Y HN 1.374 nan 8.280 nan 0.000 0.460 295 G N 4.583 112.718 108.800 -1.109 0.000 2.376 295 G HA2 0.363 4.334 3.960 0.019 0.000 0.302 295 G HA3 0.363 4.334 3.960 0.019 0.000 0.302 295 G C -3.630 170.953 174.900 -0.528 0.000 1.586 295 G CA -1.067 43.509 45.100 -0.873 0.000 0.907 295 G HN 0.475 nan 8.290 nan 0.000 0.655 296 P HA 0.389 nan 4.420 nan 0.000 0.285 296 P C 0.713 177.954 177.300 -0.099 0.000 1.280 296 P CA -0.256 62.783 63.100 -0.102 0.000 0.862 296 P CB 1.869 33.612 31.700 0.071 0.000 1.153 297 T N 0.296 114.830 114.554 -0.033 0.000 2.759 297 T HA -0.141 4.220 4.350 0.019 0.000 0.269 297 T C 1.270 175.904 174.700 -0.111 0.000 1.042 297 T CA 1.732 63.815 62.100 -0.027 0.000 1.140 297 T CB -0.494 68.415 68.868 0.067 0.000 0.864 297 T HN 0.526 nan 8.240 nan 0.000 0.455 298 E N 0.984 121.048 120.200 -0.226 0.000 2.463 298 E HA 0.091 4.452 4.350 0.019 0.000 0.201 298 E C 1.383 177.764 176.600 -0.365 0.000 1.045 298 E CA 0.605 56.740 56.400 -0.441 0.000 0.872 298 E CB -0.083 28.866 29.700 -1.252 0.000 0.797 298 E HN 0.478 nan 8.360 nan 0.000 0.538 299 A N 0.084 122.762 122.820 -0.235 0.000 2.631 299 A HA 0.231 4.562 4.320 0.019 0.000 0.294 299 A C -0.039 177.470 177.584 -0.126 0.000 1.156 299 A CA -0.271 51.681 52.037 -0.140 0.000 0.963 299 A CB -0.229 18.726 19.000 -0.075 0.000 1.202 299 A HN 0.004 nan 8.150 nan 0.000 0.523 300 T N -0.207 114.257 114.554 -0.151 0.000 3.318 300 T HA -0.157 4.204 4.350 0.019 0.000 0.428 300 T C 1.078 175.597 174.700 -0.300 0.000 0.768 300 T CA 0.806 62.802 62.100 -0.174 0.000 2.218 300 T CB -2.451 66.340 68.868 -0.129 0.000 1.689 300 T HN 1.576 nan 8.240 nan 0.000 0.671 301 V N -3.197 116.544 119.914 -0.288 0.000 0.609 301 V HA -0.300 3.831 4.120 0.019 0.000 0.092 301 V C 0.926 176.922 176.094 -0.164 0.000 1.683 301 V CA 1.892 63.979 62.300 -0.355 0.000 3.346 301 V CB -1.718 29.580 31.823 -0.874 0.000 0.626 301 V HN 2.320 nan 8.190 nan 0.000 0.642 302 A N -1.068 121.754 122.820 0.004 0.000 2.594 302 A HA 0.850 5.181 4.320 0.019 0.000 0.295 302 A C -0.218 177.502 177.584 0.226 0.000 1.071 302 A CA 0.303 52.467 52.037 0.212 0.000 0.685 302 A CB 2.325 21.614 19.000 0.482 0.000 1.285 302 A HN 1.742 nan 8.150 nan 0.000 0.405 303 V N -1.737 118.205 119.914 0.046 0.000 3.562 303 V HA 0.351 4.482 4.120 0.019 0.000 0.270 303 V C 0.539 176.516 176.094 -0.196 0.000 1.418 303 V CA 1.244 63.399 62.300 -0.242 0.000 1.033 303 V CB -0.261 31.486 31.823 -0.126 0.000 0.820 303 V HN 1.360 nan 8.190 nan 0.000 0.441 304 T N -1.477 113.203 114.554 0.210 0.000 2.932 304 T HA 0.861 5.223 4.350 0.019 0.000 0.289 304 T C -0.078 174.970 174.700 0.579 0.000 1.039 304 T CA -0.107 62.189 62.100 0.326 0.000 1.024 304 T CB 1.847 70.846 68.868 0.217 0.000 1.090 304 T HN 1.118 nan 8.240 nan 0.000 0.496 305 G N 0.550 109.679 108.800 0.548 0.000 2.732 305 G HA2 0.626 4.597 3.960 0.019 0.000 0.296 305 G HA3 0.626 4.597 3.960 0.019 0.000 0.296 305 G C -1.928 173.186 174.900 0.356 0.000 1.448 305 G CA -0.816 44.576 45.100 0.487 0.000 0.911 305 G HN 1.128 nan 8.290 nan 0.000 0.528 306 I N 0.343 121.059 120.570 0.242 0.000 2.775 306 I HA 0.456 4.637 4.170 0.019 0.000 0.295 306 I C -1.376 174.888 176.117 0.244 0.000 1.287 306 I CA -1.059 60.386 61.300 0.243 0.000 1.029 306 I CB 2.350 40.397 38.000 0.078 0.000 1.282 306 I HN 0.672 nan 8.210 nan 0.000 0.426 307 H N 7.145 126.307 119.070 0.153 0.000 2.944 307 H HA 0.307 4.874 4.556 0.019 0.000 0.278 307 H C -1.131 174.265 175.328 0.113 0.000 1.083 307 H CA -0.103 56.016 56.048 0.118 0.000 1.479 307 H CB 0.829 30.660 29.762 0.115 0.000 1.486 307 H HN 0.301 nan 8.280 nan 0.000 0.493 308 V N 7.777 127.927 119.914 0.393 0.000 2.326 308 V HA 0.090 4.221 4.120 0.019 0.000 0.249 308 V C 1.023 177.185 176.094 0.114 0.000 1.114 308 V CA 0.041 62.460 62.300 0.197 0.000 1.028 308 V CB -0.506 31.421 31.823 0.174 0.000 1.170 308 V HN 0.936 nan 8.190 nan 0.000 0.494 309 T N 0.729 115.241 114.554 -0.069 0.000 2.852 309 T HA 0.320 4.681 4.350 0.019 0.000 0.281 309 T C 1.084 175.778 174.700 -0.010 0.000 0.993 309 T CA -0.623 61.398 62.100 -0.131 0.000 0.933 309 T CB 1.306 70.023 68.868 -0.251 0.000 1.187 309 T HN 0.459 nan 8.240 nan 0.000 0.559 310 E N 0.457 120.653 120.200 -0.008 0.000 2.110 310 E HA -0.138 4.223 4.350 0.019 0.000 0.193 310 E C 2.023 178.633 176.600 0.016 0.000 0.988 310 E CA 1.272 57.680 56.400 0.013 0.000 0.804 310 E CB -0.168 29.537 29.700 0.009 0.000 0.745 310 E HN 0.700 nan 8.360 nan 0.000 0.458 311 E N 0.539 120.743 120.200 0.006 0.000 2.077 311 E HA -0.123 4.238 4.350 0.019 0.000 0.193 311 E C 2.233 178.859 176.600 0.043 0.000 0.989 311 E CA 0.750 57.158 56.400 0.014 0.000 0.800 311 E CB -0.206 29.502 29.700 0.013 0.000 0.746 311 E HN -0.003 nan 8.360 nan 0.000 0.452 312 V N 0.821 120.787 119.914 0.086 0.000 2.295 312 V HA -0.247 3.884 4.120 0.019 0.000 0.246 312 V C 2.198 178.411 176.094 0.197 0.000 1.049 312 V CA 1.527 63.952 62.300 0.207 0.000 1.024 312 V CB -0.462 31.478 31.823 0.195 0.000 0.648 312 V HN 0.262 nan 8.190 nan 0.000 0.447 313 L N -0.312 120.982 121.223 0.118 0.000 2.127 313 L HA -0.199 4.152 4.340 0.019 0.000 0.211 313 L C 2.319 179.232 176.870 0.072 0.000 1.089 313 L CA 1.479 56.379 54.840 0.100 0.000 0.757 313 L CB -0.692 41.406 42.059 0.064 0.000 0.899 313 L HN 0.344 nan 8.230 nan 0.000 0.434 314 D N -0.131 120.291 120.400 0.036 0.000 2.097 314 D HA -0.182 4.470 4.640 0.019 0.000 0.197 314 D C 2.239 178.513 176.300 -0.043 0.000 0.984 314 D CA 1.375 55.376 54.000 0.001 0.000 0.826 314 D CB -0.037 40.756 40.800 -0.011 0.000 0.973 314 D HN 0.549 nan 8.370 nan 0.000 0.460 315 Q N -1.064 118.661 119.800 -0.125 0.000 2.424 315 Q HA -0.039 4.313 4.340 0.019 0.000 0.204 315 Q C -0.328 175.403 176.000 -0.449 0.000 0.933 315 Q CA 0.441 56.050 55.803 -0.323 0.000 0.929 315 Q CB 0.113 28.556 28.738 -0.492 0.000 1.037 315 Q HN 0.200 nan 8.270 nan 0.000 0.511 316 Y N 1.100 121.460 120.300 0.100 0.000 2.447 316 Y HA 0.375 4.936 4.550 0.019 0.000 0.325 316 Y C 0.470 176.439 175.900 0.114 0.000 0.976 316 Y CA -1.260 56.917 58.100 0.128 0.000 1.280 316 Y CB 1.488 40.050 38.460 0.170 0.000 1.104 316 Y HN -0.099 nan 8.280 nan 0.000 0.486 317 K N 0.719 121.261 120.400 0.237 0.000 2.063 317 K HA -0.097 4.234 4.320 0.019 0.000 0.208 317 K C 0.682 177.461 176.600 0.299 0.000 1.048 317 K CA 1.183 57.613 56.287 0.237 0.000 0.928 317 K CB 0.154 32.801 32.500 0.245 0.000 0.713 317 K HN 0.347 nan 8.250 nan 0.000 0.442 318 S N 1.201 117.016 115.700 0.192 0.000 2.448 318 S HA 0.295 4.776 4.470 0.019 0.000 0.320 318 S C -0.151 174.539 174.600 0.150 0.000 1.071 318 S CA -0.791 57.443 58.200 0.056 0.000 1.113 318 S CB 0.231 63.288 63.200 -0.237 0.000 0.972 318 S HN 0.103 nan 8.310 nan 0.000 0.465 319 L N 7.025 128.314 121.223 0.110 0.000 2.525 319 L HA 0.246 4.597 4.340 0.019 0.000 0.278 319 L C -1.558 175.229 176.870 -0.138 0.000 1.218 319 L CA -1.310 53.546 54.840 0.027 0.000 0.878 319 L CB -0.143 41.929 42.059 0.021 0.000 1.127 319 L HN 0.497 nan 8.230 nan 0.000 0.492 320 P HA 0.031 nan 4.420 nan 0.000 0.274 320 P C 0.454 177.445 177.300 -0.515 0.000 1.246 320 P CA -0.369 62.199 63.100 -0.886 0.000 0.795 320 P CB 1.254 32.028 31.700 -1.544 0.000 1.006 321 V N -3.261 116.351 119.914 -0.503 0.000 3.647 321 V HA 0.497 4.628 4.120 0.019 0.000 0.279 321 V C 0.801 176.795 176.094 -0.167 0.000 1.314 321 V CA 0.574 62.733 62.300 -0.235 0.000 1.125 321 V CB -0.957 30.768 31.823 -0.163 0.000 0.907 321 V HN 0.973 nan 8.190 nan 0.000 0.434 322 G N -0.663 107.919 108.800 -0.364 0.000 2.423 322 G HA2 0.005 3.976 3.960 0.019 0.000 0.684 322 G HA3 0.005 3.976 3.960 0.019 0.000 0.684 322 G C -1.188 173.516 174.900 -0.326 0.000 1.309 322 G CA -0.646 44.292 45.100 -0.269 0.000 0.950 322 G HN 0.268 nan 8.290 nan 0.000 0.587 323 Y N -0.552 119.790 120.300 0.069 0.000 2.308 323 Y HA 0.527 5.089 4.550 0.019 0.000 0.329 323 Y C 1.443 177.404 175.900 0.102 0.000 1.111 323 Y CA -0.237 57.906 58.100 0.073 0.000 1.179 323 Y CB 1.430 39.949 38.460 0.098 0.000 1.201 323 Y HN 0.747 nan 8.280 nan 0.000 0.483 324 C N 6.148 125.551 119.300 0.172 0.000 2.653 324 C HA 0.195 4.666 4.460 0.019 0.000 0.421 324 C C 0.375 175.340 174.990 -0.042 0.000 1.334 324 C CA -1.059 57.982 59.018 0.038 0.000 1.885 324 C CB -1.164 26.585 27.740 0.015 0.000 2.645 324 C HN 0.874 nan 8.230 nan 0.000 0.601 325 K N 5.121 125.321 120.400 -0.332 0.000 2.527 325 K HA 0.023 4.355 4.320 0.019 0.000 0.278 325 K C 1.028 177.495 176.600 -0.221 0.000 0.981 325 K CA 0.180 56.152 56.287 -0.524 0.000 1.009 325 K CB 0.294 32.046 32.500 -1.247 0.000 0.895 325 K HN 0.703 nan 8.250 nan 0.000 0.493 326 S N 1.573 117.211 115.700 -0.103 0.000 2.440 326 S HA -0.146 4.336 4.470 0.019 0.000 0.238 326 S C 0.943 175.509 174.600 -0.055 0.000 1.010 326 S CA 1.726 59.900 58.200 -0.043 0.000 0.972 326 S CB -0.344 62.856 63.200 -0.000 0.000 0.774 326 S HN 0.873 nan 8.310 nan 0.000 0.501 327 D N -0.612 119.734 120.400 -0.090 0.000 2.328 327 D HA 0.123 4.775 4.640 0.019 0.000 0.221 327 D C 0.331 176.587 176.300 -0.072 0.000 1.072 327 D CA -0.106 53.853 54.000 -0.068 0.000 0.850 327 D CB -0.543 40.218 40.800 -0.064 0.000 0.922 327 D HN 0.250 nan 8.370 nan 0.000 0.516 328 C N 0.097 119.342 119.300 -0.090 0.000 3.108 328 C HA 0.874 5.345 4.460 0.019 0.000 0.321 328 C C -0.373 174.591 174.990 -0.043 0.000 1.357 328 C CA -1.050 57.926 59.018 -0.071 0.000 1.562 328 C CB 2.089 29.767 27.740 -0.105 0.000 2.003 328 C HN 0.437 nan 8.230 nan 0.000 0.460 329 R N 0.154 120.641 120.500 -0.020 0.000 2.764 329 R HA 0.877 5.228 4.340 0.019 0.000 0.270 329 R C -2.227 174.081 176.300 0.014 0.000 1.014 329 R CA -0.684 55.416 56.100 0.001 0.000 0.904 329 R CB 0.862 31.167 30.300 0.008 0.000 1.236 329 R HN 0.641 nan 8.270 nan 0.000 0.466 330 L N 1.581 122.819 121.223 0.025 0.000 2.333 330 L HA 0.644 4.995 4.340 0.019 0.000 0.269 330 L C -0.772 176.115 176.870 0.029 0.000 1.010 330 L CA -1.213 53.647 54.840 0.032 0.000 0.818 330 L CB 1.984 44.064 42.059 0.036 0.000 1.306 330 L HN 0.443 nan 8.230 nan 0.000 0.430 331 L N 3.111 124.349 121.223 0.025 0.000 2.436 331 L HA 0.520 4.871 4.340 0.019 0.000 0.268 331 L C -1.009 175.871 176.870 0.017 0.000 0.974 331 L CA -0.555 54.297 54.840 0.020 0.000 0.826 331 L CB 2.661 44.728 42.059 0.012 0.000 1.291 331 L HN 0.360 nan 8.230 nan 0.000 0.406 332 I N 3.850 124.433 120.570 0.022 0.000 2.330 332 I HA 0.420 4.601 4.170 0.019 0.000 0.289 332 I C -0.138 175.987 176.117 0.014 0.000 1.001 332 I CA -0.226 61.088 61.300 0.022 0.000 1.193 332 I CB 1.469 39.497 38.000 0.047 0.000 1.345 332 I HN 0.583 nan 8.210 nan 0.000 0.461 333 M N 6.696 126.297 119.600 0.001 0.000 2.336 333 M HA 0.406 4.897 4.480 0.019 0.000 0.342 333 M C 0.297 176.594 176.300 -0.005 0.000 1.128 333 M CA -0.730 54.568 55.300 -0.004 0.000 1.016 333 M CB 2.480 35.072 32.600 -0.014 0.000 1.665 333 M HN 0.483 nan 8.290 nan 0.000 0.445 334 K N 0.720 121.119 120.400 -0.003 0.000 2.632 334 K HA 0.344 4.675 4.320 0.019 0.000 0.267 334 K C 0.877 177.474 176.600 -0.006 0.000 1.028 334 K CA -0.800 55.485 56.287 -0.004 0.000 1.045 334 K CB 0.517 33.016 32.500 -0.002 0.000 1.400 334 K HN 0.540 nan 8.250 nan 0.000 0.522 335 E N 1.066 121.263 120.200 -0.005 0.000 2.240 335 E HA -0.309 4.052 4.350 0.019 0.000 0.236 335 E C 0.002 176.599 176.600 -0.005 0.000 1.085 335 E CA 2.007 58.404 56.400 -0.004 0.000 0.979 335 E CB -0.319 29.380 29.700 -0.003 0.000 0.845 335 E HN 0.700 nan 8.360 nan 0.000 0.483 336 D N -2.217 118.180 120.400 -0.004 0.000 2.437 336 D HA 0.166 4.817 4.640 0.019 0.000 0.259 336 D C 0.511 176.808 176.300 -0.005 0.000 1.118 336 D CA 0.389 54.387 54.000 -0.003 0.000 1.017 336 D CB 1.092 41.891 40.800 -0.002 0.000 1.120 336 D HN 0.173 nan 8.370 nan 0.000 0.541 337 G N 0.642 109.440 108.800 -0.004 0.000 3.194 337 G HA2 -0.029 3.942 3.960 0.019 0.000 0.208 337 G HA3 -0.029 3.942 3.960 0.019 0.000 0.208 337 G C 0.416 175.314 174.900 -0.003 0.000 1.240 337 G CA 0.367 45.463 45.100 -0.005 0.000 1.044 337 G HN 0.329 nan 8.290 nan 0.000 0.495 338 T N 0.670 115.223 114.554 -0.001 0.000 2.909 338 T HA 0.414 4.775 4.350 0.019 0.000 0.289 338 T C 0.567 175.269 174.700 0.002 0.000 1.005 338 T CA -0.270 61.831 62.100 0.001 0.000 1.084 338 T CB 1.763 70.632 68.868 0.002 0.000 0.975 338 T HN 0.038 nan 8.240 nan 0.000 0.509 339 I N 2.168 122.742 120.570 0.006 0.000 2.474 339 I HA 0.404 4.585 4.170 0.019 0.000 0.287 339 I C 0.794 176.918 176.117 0.012 0.000 1.048 339 I CA -0.701 60.605 61.300 0.010 0.000 1.383 339 I CB 0.833 38.841 38.000 0.013 0.000 1.412 339 I HN 0.633 nan 8.210 nan 0.000 0.531 340 A N 8.065 130.894 122.820 0.016 0.000 2.327 340 A HA 0.595 4.927 4.320 0.019 0.000 0.283 340 A C -2.369 175.229 177.584 0.024 0.000 1.127 340 A CA -1.352 50.695 52.037 0.017 0.000 0.810 340 A CB -0.120 18.892 19.000 0.020 0.000 1.066 340 A HN 0.433 nan 8.150 nan 0.000 0.492 341 P HA 0.170 nan 4.420 nan 0.000 0.271 341 P C -0.780 176.540 177.300 0.033 0.000 1.218 341 P CA -0.118 62.995 63.100 0.021 0.000 0.780 341 P CB 0.394 32.100 31.700 0.009 0.000 0.901 342 D N 1.068 121.497 120.400 0.047 0.000 2.533 342 D HA 0.279 4.930 4.640 0.019 0.000 0.236 342 D C 1.527 177.862 176.300 0.059 0.000 1.137 342 D CA 2.131 56.176 54.000 0.075 0.000 0.867 342 D CB -0.042 40.807 40.800 0.082 0.000 1.170 342 D HN 0.627 nan 8.370 nan 0.000 0.474 343 G N 2.607 111.464 108.800 0.094 0.000 2.284 343 G HA2 -0.236 3.735 3.960 0.019 0.000 0.216 343 G HA3 -0.236 3.735 3.960 0.019 0.000 0.216 343 G C 0.306 175.099 174.900 -0.179 0.000 1.009 343 G CA -0.350 44.731 45.100 -0.032 0.000 0.625 343 G HN 0.516 nan 8.290 nan 0.000 0.501 344 E N 1.401 121.567 120.200 -0.057 0.000 2.301 344 E HA 0.445 4.806 4.350 0.019 0.000 0.275 344 E C 0.084 176.685 176.600 0.002 0.000 1.030 344 E CA -0.429 55.928 56.400 -0.071 0.000 0.852 344 E CB 0.790 30.471 29.700 -0.032 0.000 1.060 344 E HN 0.302 nan 8.360 nan 0.000 0.401 345 K N 1.200 121.581 120.400 -0.031 0.000 2.326 345 K HA 0.433 4.764 4.320 0.019 0.000 0.275 345 K C 0.119 176.735 176.600 0.027 0.000 1.018 345 K CA -0.201 56.112 56.287 0.043 0.000 0.962 345 K CB 1.168 33.672 32.500 0.008 0.000 0.953 345 K HN 0.620 nan 8.250 nan 0.000 0.475 346 G N 0.897 109.717 108.800 0.033 0.000 2.554 346 G HA2 0.112 4.084 3.960 0.019 0.000 0.306 346 G HA3 0.112 4.084 3.960 0.019 0.000 0.306 346 G C -1.691 173.205 174.900 -0.007 0.000 1.320 346 G CA -0.690 44.415 45.100 0.008 0.000 0.800 346 G HN 0.577 nan 8.290 nan 0.000 0.481 347 E N -0.014 120.175 120.200 -0.018 0.000 2.229 347 E HA 0.394 4.755 4.350 0.019 0.000 0.283 347 E C -0.064 176.519 176.600 -0.028 0.000 1.030 347 E CA -0.531 55.849 56.400 -0.034 0.000 0.836 347 E CB 0.668 30.339 29.700 -0.048 0.000 1.068 347 E HN 0.305 nan 8.360 nan 0.000 0.401 348 I N 4.691 125.249 120.570 -0.020 0.000 2.533 348 I HA 0.032 4.213 4.170 0.019 0.000 0.284 348 I C -0.445 175.670 176.117 -0.004 0.000 1.109 348 I CA -0.177 61.126 61.300 0.006 0.000 1.412 348 I CB 0.744 38.770 38.000 0.043 0.000 1.396 348 I HN 0.301 nan 8.210 nan 0.000 0.543 349 V N 8.054 127.967 119.914 -0.002 0.000 2.540 349 V HA 0.476 4.608 4.120 0.019 0.000 0.302 349 V C -0.026 176.085 176.094 0.028 0.000 1.035 349 V CA -0.545 61.740 62.300 -0.026 0.000 0.873 349 V CB 2.077 33.876 31.823 -0.040 0.000 0.992 349 V HN 0.455 nan 8.190 nan 0.000 0.428 350 I N 4.587 125.190 120.570 0.054 0.000 2.441 350 I HA 0.673 4.855 4.170 0.019 0.000 0.295 350 I C -0.694 175.463 176.117 0.066 0.000 0.994 350 I CA -0.885 60.462 61.300 0.078 0.000 1.144 350 I CB 2.037 40.110 38.000 0.121 0.000 1.314 350 I HN 0.414 nan 8.210 nan 0.000 0.445 351 V N 5.548 125.486 119.914 0.040 0.000 2.686 351 V HA 1.011 5.143 4.120 0.019 0.000 0.306 351 V C -0.357 175.743 176.094 0.009 0.000 1.065 351 V CA 0.334 62.654 62.300 0.032 0.000 0.894 351 V CB 1.344 33.183 31.823 0.026 0.000 1.004 351 V HN 1.039 nan 8.190 nan 0.000 0.424 352 G N 6.065 114.869 108.800 0.006 0.000 2.369 352 G HA2 0.215 4.186 3.960 0.019 0.000 0.293 352 G HA3 0.215 4.186 3.960 0.019 0.000 0.293 352 G C -2.793 172.092 174.900 -0.025 0.000 1.301 352 G CA 0.166 45.256 45.100 -0.017 0.000 0.913 352 G HN 0.550 nan 8.290 nan 0.000 0.540 353 P HA 0.039 nan 4.420 nan 0.000 0.228 353 P C 1.416 178.681 177.300 -0.059 0.000 1.151 353 P CA 1.467 64.539 63.100 -0.046 0.000 0.770 353 P CB 0.209 31.882 31.700 -0.045 0.000 0.786 354 S N -0.625 115.038 115.700 -0.061 0.000 2.496 354 S HA 0.036 4.518 4.470 0.019 0.000 0.224 354 S C 1.035 175.593 174.600 -0.070 0.000 0.996 354 S CA 0.019 58.181 58.200 -0.065 0.000 0.927 354 S CB -0.352 62.807 63.200 -0.070 0.000 0.774 354 S HN -0.012 nan 8.310 nan 0.000 0.524 355 V N 2.705 122.595 119.914 -0.040 0.000 2.572 355 V HA 0.149 4.280 4.120 0.019 0.000 0.291 355 V C 0.714 176.777 176.094 -0.052 0.000 1.039 355 V CA -0.380 61.916 62.300 -0.007 0.000 1.055 355 V CB 1.169 33.040 31.823 0.080 0.000 0.969 355 V HN 0.326 nan 8.190 nan 0.000 0.482 356 S N 3.369 119.025 115.700 -0.073 0.000 2.566 356 S HA 0.054 4.535 4.470 0.019 0.000 0.280 356 S C 1.152 175.530 174.600 -0.371 0.000 1.343 356 S CA -0.114 57.946 58.200 -0.232 0.000 1.036 356 S CB 1.167 64.193 63.200 -0.289 0.000 0.866 356 S HN 0.911 nan 8.310 nan 0.000 0.526 357 V N 1.577 121.249 119.914 -0.403 0.000 3.380 357 V HA 0.519 4.650 4.120 0.019 0.000 0.268 357 V C 1.157 176.859 176.094 -0.654 0.000 1.168 357 V CA 0.673 62.732 62.300 -0.403 0.000 1.156 357 V CB -1.766 29.898 31.823 -0.266 0.000 0.785 357 V HN 1.328 nan 8.190 nan 0.000 0.487 358 G N -1.250 106.935 108.800 -1.026 0.000 2.355 358 G HA2 0.070 4.041 3.960 0.019 0.000 0.619 358 G HA3 0.070 4.041 3.960 0.019 0.000 0.619 358 G C -1.177 173.284 174.900 -0.731 0.000 1.337 358 G CA -0.728 43.579 45.100 -1.323 0.000 0.993 358 G HN 0.171 nan 8.290 nan 0.000 0.599 359 Y N -0.504 119.602 120.300 -0.323 0.000 2.359 359 Y HA 0.494 5.055 4.550 0.018 0.000 0.330 359 Y C 1.082 176.890 175.900 -0.152 0.000 1.143 359 Y CA -0.658 57.351 58.100 -0.151 0.000 1.318 359 Y CB 1.245 39.702 38.460 -0.005 0.000 1.234 359 Y HN 0.585 nan 8.280 nan 0.000 0.522 360 L N 3.552 124.777 121.223 0.003 0.000 2.500 360 L HA 0.310 4.661 4.340 0.019 0.000 0.272 360 L C 1.132 178.019 176.870 0.028 0.000 1.149 360 L CA 0.735 55.560 54.840 -0.026 0.000 0.897 360 L CB -0.336 41.690 42.059 -0.054 0.000 1.178 360 L HN 0.888 nan 8.230 nan 0.000 0.473 361 G N 3.013 111.824 108.800 0.019 0.000 2.187 361 G HA2 -0.285 3.686 3.960 0.019 0.000 0.261 361 G HA3 -0.285 3.686 3.960 0.019 0.000 0.261 361 G C 0.453 175.384 174.900 0.050 0.000 1.000 361 G CA 0.531 45.651 45.100 0.032 0.000 0.718 361 G HN 0.736 nan 8.290 nan 0.000 0.519 362 S N 0.747 116.493 115.700 0.075 0.000 2.252 362 S HA 0.459 4.940 4.470 0.019 0.000 0.180 362 S C -0.978 173.694 174.600 0.120 0.000 1.534 362 S CA -0.629 57.628 58.200 0.095 0.000 1.141 362 S CB 1.874 65.135 63.200 0.101 0.000 1.122 362 S HN 0.168 nan 8.310 nan 0.000 0.475 363 P HA -0.122 nan 4.420 nan 0.000 0.211 363 P C 1.275 178.635 177.300 0.100 0.000 1.179 363 P CA 1.145 64.290 63.100 0.074 0.000 0.910 363 P CB 0.223 31.951 31.700 0.046 0.000 0.785 364 E N -0.534 119.717 120.200 0.085 0.000 2.097 364 E HA -0.167 4.194 4.350 0.019 0.000 0.196 364 E C 2.038 178.714 176.600 0.127 0.000 1.000 364 E CA 1.112 57.565 56.400 0.087 0.000 0.804 364 E CB -1.246 28.491 29.700 0.062 0.000 0.740 364 E HN 0.200 nan 8.360 nan 0.000 0.454 365 L N 0.049 121.364 121.223 0.154 0.000 2.056 365 L HA -0.165 4.186 4.340 0.019 0.000 0.207 365 L C 2.301 179.431 176.870 0.433 0.000 1.078 365 L CA 1.512 56.485 54.840 0.222 0.000 0.749 365 L CB -0.650 41.479 42.059 0.117 0.000 0.901 365 L HN 0.175 nan 8.230 nan 0.000 0.433 366 T N -1.070 113.761 114.554 0.462 0.000 2.777 366 T HA -0.171 4.190 4.350 0.019 0.000 0.266 366 T C 1.755 176.672 174.700 0.361 0.000 1.040 366 T CA 1.179 63.569 62.100 0.484 0.000 1.141 366 T CB -0.099 68.883 68.868 0.189 0.000 0.868 366 T HN 0.193 nan 8.240 nan 0.000 0.444 367 E N 0.806 121.137 120.200 0.217 0.000 2.153 367 E HA -0.076 4.285 4.350 0.019 0.000 0.194 367 E C 2.224 178.905 176.600 0.135 0.000 0.988 367 E CA 0.857 57.347 56.400 0.150 0.000 0.811 367 E CB 0.017 29.776 29.700 0.099 0.000 0.746 367 E HN 0.214 nan 8.360 nan 0.000 0.466 368 K N -0.764 119.724 120.400 0.146 0.000 2.167 368 K HA 0.116 4.447 4.320 0.019 0.000 0.203 368 K C 1.669 178.301 176.600 0.053 0.000 1.052 368 K CA 1.128 57.471 56.287 0.093 0.000 0.956 368 K CB 0.119 32.674 32.500 0.092 0.000 0.735 368 K HN 0.138 nan 8.250 nan 0.000 0.451 369 A N -0.078 122.792 122.820 0.083 0.000 2.055 369 A HA 0.268 4.599 4.320 0.019 0.000 0.205 369 A C 0.389 177.841 177.584 -0.219 0.000 1.235 369 A CA -0.178 51.786 52.037 -0.121 0.000 0.822 369 A CB 0.141 19.093 19.000 -0.081 0.000 0.903 369 A HN 0.088 nan 8.150 nan 0.000 0.473 370 F N 0.144 120.150 119.950 0.095 0.000 2.404 370 F HA 0.601 5.138 4.527 0.018 0.000 0.339 370 F C 0.679 176.495 175.800 0.026 0.000 1.105 370 F CA 0.110 58.148 58.000 0.063 0.000 1.087 370 F CB 1.857 40.851 39.000 -0.010 0.000 1.143 370 F HN -0.016 nan 8.300 nan 0.000 0.491 371 T N 3.370 118.041 114.554 0.196 0.000 2.812 371 T HA 0.586 4.947 4.350 0.019 0.000 0.294 371 T C -1.130 173.626 174.700 0.092 0.000 1.159 371 T CA -0.846 61.320 62.100 0.109 0.000 1.008 371 T CB 1.123 70.024 68.868 0.055 0.000 1.289 371 T HN 0.328 nan 8.240 nan 0.000 0.514 372 M N 2.895 122.529 119.600 0.057 0.000 2.294 372 M HA 0.559 5.050 4.480 0.019 0.000 0.335 372 M C -0.974 175.344 176.300 0.029 0.000 1.079 372 M CA -0.614 54.710 55.300 0.040 0.000 0.982 372 M CB 1.037 33.653 32.600 0.026 0.000 1.651 372 M HN 0.495 nan 8.290 nan 0.000 0.437 373 I N 3.274 123.859 120.570 0.025 0.000 2.468 373 I HA 0.225 4.406 4.170 0.019 0.000 0.285 373 I C -0.504 175.621 176.117 0.014 0.000 1.039 373 I CA -0.535 60.776 61.300 0.018 0.000 1.074 373 I CB 1.766 39.777 38.000 0.019 0.000 1.228 373 I HN 0.624 nan 8.210 nan 0.000 0.436 374 D N 5.256 125.662 120.400 0.011 0.000 2.708 374 D HA -0.192 4.460 4.640 0.019 0.000 0.236 374 D C 1.177 177.481 176.300 0.006 0.000 1.146 374 D CA 1.813 55.817 54.000 0.008 0.000 0.662 374 D CB -0.910 39.894 40.800 0.007 0.000 1.059 374 D HN 1.163 nan 8.370 nan 0.000 0.428 375 G N -0.580 108.223 108.800 0.006 0.000 2.205 375 G HA2 -0.328 3.643 3.960 0.019 0.000 0.261 375 G HA3 -0.328 3.643 3.960 0.019 0.000 0.261 375 G C 0.118 175.019 174.900 0.002 0.000 0.980 375 G CA 0.777 45.879 45.100 0.003 0.000 0.632 375 G HN 0.695 nan 8.290 nan 0.000 0.533 376 E N -0.077 120.127 120.200 0.007 0.000 2.263 376 E HA 0.730 5.091 4.350 0.019 0.000 0.264 376 E C -0.157 176.456 176.600 0.021 0.000 0.923 376 E CA -1.358 55.046 56.400 0.007 0.000 0.802 376 E CB 1.486 31.189 29.700 0.004 0.000 1.228 376 E HN 0.300 nan 8.360 nan 0.000 0.417 377 R N 0.390 120.905 120.500 0.025 0.000 2.491 377 R HA 0.485 4.836 4.340 0.019 0.000 0.283 377 R C -0.543 175.812 176.300 0.091 0.000 1.072 377 R CA -0.112 56.025 56.100 0.062 0.000 1.048 377 R CB 0.977 31.306 30.300 0.049 0.000 0.983 377 R HN 0.604 nan 8.270 nan 0.000 0.450 378 A N 2.692 125.590 122.820 0.129 0.000 2.413 378 A HA 0.544 4.875 4.320 0.019 0.000 0.307 378 A C -1.821 175.854 177.584 0.153 0.000 1.087 378 A CA -0.580 51.523 52.037 0.109 0.000 0.750 378 A CB 1.396 20.429 19.000 0.055 0.000 1.296 378 A HN 0.703 nan 8.150 nan 0.000 0.423 379 Y N 0.931 121.180 120.300 -0.085 0.000 2.386 379 Y HA 0.496 5.057 4.550 0.018 0.000 0.334 379 Y C -0.616 175.171 175.900 -0.189 0.000 1.002 379 Y CA -0.796 57.143 58.100 -0.269 0.000 1.068 379 Y CB 1.703 39.959 38.460 -0.340 0.000 1.203 379 Y HN 0.627 nan 8.280 nan 0.000 0.443 380 K N 3.890 123.774 120.400 -0.861 0.000 2.285 380 K HA 0.177 4.508 4.320 0.019 0.000 0.286 380 K C 0.953 176.934 176.600 -1.031 0.000 1.072 380 K CA 0.379 56.272 56.287 -0.656 0.000 0.913 380 K CB 1.052 33.308 32.500 -0.406 0.000 1.067 380 K HN 0.851 nan 8.250 nan 0.000 0.479 381 T N -0.484 113.736 114.554 -0.555 0.000 2.985 381 T HA 0.032 4.394 4.350 0.019 0.000 0.266 381 T C 1.486 176.112 174.700 -0.123 0.000 1.076 381 T CA 0.653 62.583 62.100 -0.284 0.000 1.135 381 T CB -0.151 68.771 68.868 0.090 0.000 0.890 381 T HN 0.822 nan 8.240 nan 0.000 0.480 382 G N 1.190 109.914 108.800 -0.128 0.000 2.159 382 G HA2 -0.181 3.790 3.960 0.019 0.000 0.256 382 G HA3 -0.181 3.790 3.960 0.019 0.000 0.256 382 G C -0.424 174.460 174.900 -0.025 0.000 0.977 382 G CA 0.117 45.178 45.100 -0.066 0.000 0.652 382 G HN 0.611 nan 8.290 nan 0.000 0.531 383 D N 0.699 121.105 120.400 0.010 0.000 2.163 383 D HA 0.660 5.311 4.640 0.019 0.000 0.248 383 D C 0.478 176.734 176.300 -0.074 0.000 1.035 383 D CA 0.627 54.635 54.000 0.013 0.000 0.872 383 D CB 1.606 42.538 40.800 0.220 0.000 1.183 383 D HN 0.583 nan 8.370 nan 0.000 0.445 384 A N 1.140 123.855 122.820 -0.175 0.000 2.301 384 A HA 0.787 5.118 4.320 0.019 0.000 0.312 384 A C 0.407 177.873 177.584 -0.196 0.000 1.182 384 A CA -0.080 51.870 52.037 -0.145 0.000 0.826 384 A CB 1.121 20.047 19.000 -0.124 0.000 1.134 384 A HN 0.599 nan 8.150 nan 0.000 0.501 385 G N -0.144 108.610 108.800 -0.076 0.000 2.489 385 G HA2 0.634 4.605 3.960 0.019 0.000 0.305 385 G HA3 0.634 4.605 3.960 0.019 0.000 0.305 385 G C -1.336 173.627 174.900 0.106 0.000 1.311 385 G CA 0.123 45.193 45.100 -0.050 0.000 0.813 385 G HN 1.799 nan 8.290 nan 0.000 0.480 386 Y N -2.800 117.503 120.300 0.004 0.000 2.689 386 Y HA 0.815 5.376 4.550 0.019 0.000 0.333 386 Y C -1.169 174.793 175.900 0.103 0.000 1.208 386 Y CA -1.546 56.568 58.100 0.022 0.000 1.055 386 Y CB 1.169 39.618 38.460 -0.019 0.000 1.304 386 Y HN 0.597 nan 8.280 nan 0.000 0.455 387 V N 1.140 121.182 119.914 0.213 0.000 2.864 387 V HA 0.541 4.673 4.120 0.019 0.000 0.314 387 V C -0.989 175.267 176.094 0.270 0.000 1.073 387 V CA -0.918 61.485 62.300 0.171 0.000 0.956 387 V CB 1.914 33.797 31.823 0.100 0.000 1.023 387 V HN 0.832 nan 8.190 nan 0.000 0.435 388 E N 2.589 122.956 120.200 0.278 0.000 2.343 388 E HA 0.356 4.717 4.350 0.019 0.000 0.260 388 E C -0.645 176.096 176.600 0.236 0.000 0.908 388 E CA -0.465 56.090 56.400 0.258 0.000 0.814 388 E CB 0.986 30.859 29.700 0.290 0.000 1.302 388 E HN 0.819 nan 8.360 nan 0.000 0.408 389 N N 2.055 120.865 118.700 0.184 0.000 2.727 389 N HA -0.277 4.474 4.740 0.019 0.000 0.251 389 N C 0.701 176.348 175.510 0.227 0.000 1.040 389 N CA 0.296 53.456 53.050 0.184 0.000 0.712 389 N CB -0.636 37.967 38.487 0.194 0.000 0.912 389 N HN 0.963 nan 8.380 nan 0.000 0.545 390 G N -0.681 108.232 108.800 0.189 0.000 2.212 390 G HA2 -0.343 3.628 3.960 0.019 0.000 0.266 390 G HA3 -0.343 3.628 3.960 0.019 0.000 0.266 390 G C 0.104 175.105 174.900 0.168 0.000 0.978 390 G CA 0.440 45.668 45.100 0.215 0.000 0.632 390 G HN 0.439 nan 8.290 nan 0.000 0.537 391 L N 1.113 122.363 121.223 0.044 0.000 2.265 391 L HA 0.672 5.023 4.340 0.019 0.000 0.288 391 L C 0.278 176.961 176.870 -0.312 0.000 1.058 391 L CA -0.994 53.617 54.840 -0.382 0.000 0.809 391 L CB 1.036 42.860 42.059 -0.391 0.000 1.179 391 L HN 0.243 nan 8.230 nan 0.000 0.429 392 L N 5.219 126.171 121.223 -0.452 0.000 2.326 392 L HA 0.472 4.823 4.340 0.019 0.000 0.278 392 L C -1.127 175.326 176.870 -0.695 0.000 1.092 392 L CA 0.430 55.039 54.840 -0.385 0.000 0.810 392 L CB 1.002 42.900 42.059 -0.268 0.000 1.153 392 L HN 0.281 nan 8.230 nan 0.000 0.439 393 F N 4.413 124.003 119.950 -0.599 0.000 2.508 393 F HA 0.370 4.909 4.527 0.019 0.000 0.325 393 F C -0.800 174.727 175.800 -0.455 0.000 1.090 393 F CA -0.402 57.218 58.000 -0.632 0.000 0.945 393 F CB 1.398 39.741 39.000 -1.094 0.000 1.156 393 F HN 0.382 nan 8.300 nan 0.000 0.463 394 Y N 3.404 123.548 120.300 -0.259 0.000 2.335 394 Y HA 0.370 4.932 4.550 0.019 0.000 0.339 394 Y C 0.476 176.333 175.900 -0.071 0.000 0.987 394 Y CA -0.312 57.658 58.100 -0.216 0.000 1.140 394 Y CB 0.690 39.011 38.460 -0.232 0.000 1.173 394 Y HN 0.595 nan 8.280 nan 0.000 0.486 395 N N 3.106 121.532 118.700 -0.457 0.000 2.436 395 N HA 0.305 5.056 4.740 0.019 0.000 0.178 395 N C 0.207 175.429 175.510 -0.480 0.000 1.026 395 N CA 1.106 53.978 53.050 -0.297 0.000 0.880 395 N CB 0.721 39.130 38.487 -0.129 0.000 1.061 395 N HN 0.867 nan 8.380 nan 0.000 0.434 396 G N -0.020 108.227 108.800 -0.922 0.000 2.336 396 G HA2 0.179 4.150 3.960 0.019 0.000 0.300 396 G HA3 0.179 4.150 3.960 0.019 0.000 0.300 396 G C -1.593 173.067 174.900 -0.400 0.000 1.375 396 G CA -0.967 43.776 45.100 -0.596 0.000 0.885 396 G HN 0.013 nan 8.290 nan 0.000 0.599 397 R N 0.264 120.664 120.500 -0.166 0.000 2.389 397 R HA 0.381 4.733 4.340 0.019 0.000 0.295 397 R C 1.593 177.857 176.300 -0.061 0.000 1.075 397 R CA -0.511 55.492 56.100 -0.161 0.000 1.005 397 R CB 0.950 30.982 30.300 -0.448 0.000 0.987 397 R HN 0.429 nan 8.270 nan 0.000 0.452 398 L N 1.579 122.776 121.223 -0.043 0.000 2.043 398 L HA -0.273 4.078 4.340 0.019 0.000 0.212 398 L C 2.023 178.936 176.870 0.072 0.000 1.075 398 L CA 1.345 56.189 54.840 0.005 0.000 0.752 398 L CB -0.325 41.731 42.059 -0.005 0.000 0.891 398 L HN 0.769 nan 8.230 nan 0.000 0.432 399 D N -0.177 120.272 120.400 0.081 0.000 2.309 399 D HA -0.190 4.461 4.640 0.019 0.000 0.212 399 D C 1.652 178.203 176.300 0.417 0.000 0.968 399 D CA 1.022 55.135 54.000 0.189 0.000 0.882 399 D CB 0.206 41.097 40.800 0.152 0.000 0.918 399 D HN 0.223 nan 8.370 nan 0.000 0.503 400 F N 0.975 120.964 119.950 0.063 0.000 2.727 400 F HA 0.245 4.782 4.527 0.016 0.000 0.302 400 F C 0.912 176.735 175.800 0.038 0.000 1.097 400 F CA -0.210 57.834 58.000 0.072 0.000 1.330 400 F CB -0.487 38.554 39.000 0.069 0.000 1.084 400 F HN -0.177 nan 8.300 nan 0.000 0.578 401 Q N 1.757 121.671 119.800 0.190 0.000 2.255 401 Q HA 0.153 4.504 4.340 0.019 0.000 0.280 401 Q C 0.220 176.176 176.000 -0.074 0.000 1.068 401 Q CA 0.138 55.974 55.803 0.054 0.000 0.911 401 Q CB 0.710 29.473 28.738 0.042 0.000 1.157 401 Q HN 0.383 nan 8.270 nan 0.000 0.380 402 I N 0.079 120.497 120.570 -0.254 0.000 2.498 402 I HA 0.511 4.693 4.170 0.019 0.000 0.301 402 I C -0.658 175.171 176.117 -0.480 0.000 0.984 402 I CA -0.964 59.867 61.300 -0.782 0.000 1.204 402 I CB 1.361 38.858 38.000 -0.837 0.000 1.362 402 I HN 0.436 nan 8.210 nan 0.000 0.471 403 K N 6.538 126.614 120.400 -0.540 0.000 2.463 403 K HA 0.747 5.078 4.320 0.019 0.000 0.255 403 K C -1.835 174.741 176.600 -0.040 0.000 0.942 403 K CA -0.755 55.447 56.287 -0.141 0.000 0.814 403 K CB 2.025 34.512 32.500 -0.022 0.000 1.122 403 K HN 0.759 nan 8.250 nan 0.000 0.425 404 L N 3.055 124.300 121.223 0.036 0.000 2.431 404 L HA 0.401 4.752 4.340 0.019 0.000 0.266 404 L C -0.069 176.877 176.870 0.126 0.000 0.978 404 L CA -0.947 53.961 54.840 0.113 0.000 0.822 404 L CB 1.604 43.730 42.059 0.111 0.000 1.310 404 L HN 0.892 nan 8.230 nan 0.000 0.409 405 H N 2.016 121.047 119.070 -0.065 0.000 2.791 405 H HA -0.213 4.355 4.556 0.019 0.000 0.302 405 H C 1.277 176.346 175.328 -0.431 0.000 1.198 405 H CA 0.430 56.358 56.048 -0.199 0.000 1.145 405 H CB -0.646 28.971 29.762 -0.242 0.000 1.385 405 H HN 1.136 nan 8.280 nan 0.000 0.409 406 G N -0.894 107.795 108.800 -0.184 0.000 2.175 406 G HA2 -0.364 3.607 3.960 0.019 0.000 0.265 406 G HA3 -0.364 3.607 3.960 0.019 0.000 0.265 406 G C -0.209 174.487 174.900 -0.341 0.000 0.979 406 G CA 0.908 45.839 45.100 -0.281 0.000 0.663 406 G HN 0.531 nan 8.290 nan 0.000 0.533 407 Y N -0.086 120.149 120.300 -0.108 0.000 2.342 407 Y HA 0.698 5.259 4.550 0.018 0.000 0.334 407 Y C 0.999 176.883 175.900 -0.027 0.000 1.067 407 Y CA -1.003 57.049 58.100 -0.079 0.000 1.128 407 Y CB 1.161 39.531 38.460 -0.149 0.000 1.200 407 Y HN 0.101 nan 8.280 nan 0.000 0.464 408 R N 4.285 124.882 120.500 0.162 0.000 2.294 408 R HA 0.667 5.018 4.340 0.019 0.000 0.319 408 R C -0.868 175.479 176.300 0.079 0.000 0.984 408 R CA -0.500 55.643 56.100 0.072 0.000 0.861 408 R CB 0.941 31.267 30.300 0.043 0.000 1.104 408 R HN 0.694 nan 8.270 nan 0.000 0.451 409 M N 0.049 119.668 119.600 0.032 0.000 2.271 409 M HA 0.489 4.980 4.480 0.019 0.000 0.285 409 M C -1.125 175.182 176.300 0.010 0.000 1.059 409 M CA -1.084 54.236 55.300 0.034 0.000 0.940 409 M CB 2.370 35.000 32.600 0.049 0.000 1.636 409 M HN 0.210 nan 8.290 nan 0.000 0.460 410 E N 2.236 122.452 120.200 0.027 0.000 2.415 410 E HA 0.069 4.430 4.350 0.019 0.000 0.263 410 E C 0.742 177.381 176.600 0.064 0.000 0.995 410 E CA -0.004 56.420 56.400 0.040 0.000 0.915 410 E CB 1.303 31.013 29.700 0.016 0.000 0.951 410 E HN 0.764 nan 8.360 nan 0.000 0.449 411 L N 3.414 124.694 121.223 0.096 0.000 2.042 411 L HA -0.273 4.078 4.340 0.019 0.000 0.210 411 L C 1.341 178.288 176.870 0.128 0.000 1.076 411 L CA 1.679 56.575 54.840 0.094 0.000 0.749 411 L CB 0.064 42.190 42.059 0.111 0.000 0.893 411 L HN 0.561 nan 8.230 nan 0.000 0.432 412 E N -0.060 120.245 120.200 0.174 0.000 2.160 412 E HA -0.295 4.066 4.350 0.019 0.000 0.195 412 E C 1.943 178.631 176.600 0.146 0.000 0.991 412 E CA 1.469 57.979 56.400 0.183 0.000 0.810 412 E CB -0.143 29.691 29.700 0.223 0.000 0.742 412 E HN 0.639 nan 8.360 nan 0.000 0.466 413 E N 0.485 120.753 120.200 0.113 0.000 2.152 413 E HA -0.146 4.215 4.350 0.019 0.000 0.192 413 E C 1.839 178.560 176.600 0.201 0.000 0.983 413 E CA 0.794 57.265 56.400 0.118 0.000 0.818 413 E CB -0.034 29.730 29.700 0.107 0.000 0.758 413 E HN 0.280 nan 8.360 nan 0.000 0.467 414 I N 0.964 121.633 120.570 0.164 0.000 2.315 414 I HA -0.206 3.975 4.170 0.019 0.000 0.248 414 I C 2.238 178.437 176.117 0.138 0.000 1.117 414 I CA 1.129 62.524 61.300 0.160 0.000 1.404 414 I CB -0.259 37.785 38.000 0.073 0.000 1.071 414 I HN 0.165 nan 8.210 nan 0.000 0.419 415 E N -0.081 120.187 120.200 0.113 0.000 2.106 415 E HA -0.265 4.097 4.350 0.019 0.000 0.192 415 E C 2.115 178.766 176.600 0.085 0.000 0.984 415 E CA 0.949 57.401 56.400 0.088 0.000 0.806 415 E CB -0.256 29.502 29.700 0.096 0.000 0.750 415 E HN 0.555 nan 8.360 nan 0.000 0.458 416 H N 0.580 119.650 119.070 0.000 0.000 2.319 416 H HA -0.162 4.405 4.556 0.018 0.000 0.299 416 H C 1.608 176.870 175.328 -0.109 0.000 1.092 416 H CA 1.996 57.996 56.048 -0.081 0.000 1.302 416 H CB -0.010 29.649 29.762 -0.172 0.000 1.373 416 H HN 0.322 nan 8.280 nan 0.000 0.497 417 H N -0.513 118.536 119.070 -0.036 0.000 2.395 417 H HA -0.074 4.494 4.556 0.019 0.000 0.299 417 H C 2.322 177.615 175.328 -0.060 0.000 1.070 417 H CA 0.962 56.957 56.048 -0.089 0.000 1.356 417 H CB 0.164 29.950 29.762 0.039 0.000 1.401 417 H HN 0.218 nan 8.280 nan 0.000 0.524 418 L N 1.043 122.328 121.223 0.102 0.000 2.017 418 L HA -0.123 4.228 4.340 0.019 0.000 0.208 418 L C 2.050 178.953 176.870 0.055 0.000 1.073 418 L CA 1.625 56.523 54.840 0.097 0.000 0.745 418 L CB -0.381 41.726 42.059 0.080 0.000 0.894 418 L HN 0.026 nan 8.230 nan 0.000 0.432 419 R N -0.699 119.803 120.500 0.003 0.000 2.159 419 R HA -0.094 4.257 4.340 0.019 0.000 0.237 419 R C 2.050 178.321 176.300 -0.048 0.000 1.131 419 R CA 1.091 57.182 56.100 -0.014 0.000 0.982 419 R CB -0.434 29.847 30.300 -0.032 0.000 0.868 419 R HN 0.549 nan 8.270 nan 0.000 0.453 420 A N 0.083 122.838 122.820 -0.108 0.000 2.167 420 A HA 0.002 4.334 4.320 0.019 0.000 0.214 420 A C 0.817 178.379 177.584 -0.037 0.000 1.151 420 A CA 0.124 52.096 52.037 -0.108 0.000 0.735 420 A CB -0.073 18.810 19.000 -0.195 0.000 0.802 420 A HN 0.277 nan 8.150 nan 0.000 0.467 421 C N 0.859 120.163 119.300 0.006 0.000 2.657 421 C HA 0.416 4.888 4.460 0.019 0.000 0.404 421 C C 1.211 176.196 174.990 -0.008 0.000 1.291 421 C CA -0.639 58.392 59.018 0.023 0.000 2.218 421 C CB 0.328 28.116 27.740 0.081 0.000 2.687 421 C HN 0.518 nan 8.230 nan 0.000 0.634 422 S N 1.008 116.657 115.700 -0.086 0.000 2.568 422 S HA 0.188 4.669 4.470 0.019 0.000 0.282 422 S C 0.124 174.615 174.600 -0.183 0.000 1.338 422 S CA 0.039 58.061 58.200 -0.297 0.000 1.045 422 S CB -0.185 62.654 63.200 -0.601 0.000 0.873 422 S HN 0.918 nan 8.310 nan 0.000 0.516 423 Y N -2.038 118.319 120.300 0.094 0.000 4.936 423 Y HA -0.221 4.339 4.550 0.018 0.000 0.260 423 Y C 0.157 176.132 175.900 0.126 0.000 0.928 423 Y CA 0.055 58.230 58.100 0.126 0.000 1.869 423 Y CB -1.952 36.602 38.460 0.157 0.000 1.344 423 Y HN 0.350 nan 8.280 nan 0.000 0.521 424 V N 1.955 121.991 119.914 0.203 0.000 2.370 424 V HA 0.231 4.362 4.120 0.019 0.000 0.283 424 V C 0.780 176.943 176.094 0.115 0.000 1.023 424 V CA -0.422 61.985 62.300 0.178 0.000 0.857 424 V CB 1.709 33.627 31.823 0.158 0.000 0.985 424 V HN 0.118 nan 8.190 nan 0.000 0.443 425 E N 3.084 123.355 120.200 0.118 0.000 2.290 425 E HA 0.256 4.617 4.350 0.019 0.000 0.197 425 E C 0.829 177.467 176.600 0.062 0.000 0.948 425 E CA 0.606 57.053 56.400 0.078 0.000 0.895 425 E CB 1.397 31.145 29.700 0.081 0.000 0.865 425 E HN 0.772 nan 8.360 nan 0.000 0.486 426 G N 0.152 108.999 108.800 0.077 0.000 2.706 426 G HA2 0.644 4.616 3.960 0.019 0.000 0.297 426 G HA3 0.644 4.616 3.960 0.019 0.000 0.297 426 G C -1.505 173.433 174.900 0.065 0.000 1.403 426 G CA 0.037 45.173 45.100 0.060 0.000 0.954 426 G HN 0.160 nan 8.290 nan 0.000 0.500 427 A N -0.127 122.721 122.820 0.047 0.000 2.594 427 A HA 0.869 5.200 4.320 0.019 0.000 0.296 427 A C -1.602 175.992 177.584 0.017 0.000 1.061 427 A CA -0.444 51.612 52.037 0.031 0.000 0.689 427 A CB 1.856 20.881 19.000 0.041 0.000 1.280 427 A HN 2.155 nan 8.150 nan 0.000 0.406 428 V N 2.260 122.166 119.914 -0.014 0.000 2.888 428 V HA 0.760 4.891 4.120 0.019 0.000 0.309 428 V C -1.765 174.292 176.094 -0.062 0.000 1.114 428 V CA -0.674 61.617 62.300 -0.015 0.000 0.940 428 V CB 1.724 33.543 31.823 -0.006 0.000 1.021 428 V HN 0.822 nan 8.190 nan 0.000 0.426 429 I N 5.973 126.511 120.570 -0.053 0.000 2.321 429 I HA 0.494 4.675 4.170 0.019 0.000 0.291 429 I C -0.157 175.902 176.117 -0.097 0.000 0.998 429 I CA -0.124 61.123 61.300 -0.087 0.000 1.227 429 I CB 1.797 39.763 38.000 -0.056 0.000 1.368 429 I HN 0.408 nan 8.210 nan 0.000 0.466 430 V N 9.263 129.107 119.914 -0.117 0.000 2.313 430 V HA 0.381 4.512 4.120 0.019 0.000 0.278 430 V C -2.161 173.851 176.094 -0.136 0.000 1.017 430 V CA -1.570 60.656 62.300 -0.124 0.000 0.823 430 V CB 1.253 33.006 31.823 -0.116 0.000 1.010 430 V HN 0.581 nan 8.190 nan 0.000 0.443 431 P HA 0.279 nan 4.420 nan 0.000 0.276 431 P C -0.808 176.378 177.300 -0.190 0.000 1.235 431 P CA -0.171 62.890 63.100 -0.066 0.000 0.772 431 P CB 1.295 33.085 31.700 0.151 0.000 0.871 432 I N 3.998 124.364 120.570 -0.341 0.000 2.307 432 I HA 0.274 4.456 4.170 0.019 0.000 0.289 432 I C 0.919 176.829 176.117 -0.344 0.000 1.021 432 I CA -0.541 60.484 61.300 -0.458 0.000 1.224 432 I CB 0.466 37.875 38.000 -0.984 0.000 1.376 432 I HN 0.220 nan 8.210 nan 0.000 0.470 433 K N 6.245 126.472 120.400 -0.287 0.000 2.130 433 K HA 0.382 4.713 4.320 0.019 0.000 0.268 433 K C 0.136 176.638 176.600 -0.162 0.000 0.983 433 K CA -0.775 55.343 56.287 -0.282 0.000 0.893 433 K CB 1.715 33.972 32.500 -0.404 0.000 1.066 433 K HN 0.446 nan 8.250 nan 0.000 0.450 434 K N 1.575 121.911 120.400 -0.106 0.000 2.655 434 K HA 0.342 4.674 4.320 0.019 0.000 0.213 434 K C 0.339 176.907 176.600 -0.053 0.000 1.126 434 K CA -0.508 55.751 56.287 -0.046 0.000 1.076 434 K CB 0.523 33.028 32.500 0.008 0.000 1.644 434 K HN 0.808 nan 8.250 nan 0.000 0.523 435 G N 2.465 111.220 108.800 -0.075 0.000 2.754 435 G HA2 -0.345 3.626 3.960 0.019 0.000 0.241 435 G HA3 -0.345 3.626 3.960 0.019 0.000 0.241 435 G C 0.446 175.291 174.900 -0.092 0.000 1.281 435 G CA 0.212 45.273 45.100 -0.065 0.000 0.971 435 G HN 0.460 nan 8.290 nan 0.000 0.569 436 E N 0.962 121.123 120.200 -0.066 0.000 2.442 436 E HA 0.255 4.616 4.350 0.019 0.000 0.195 436 E C 1.075 177.630 176.600 -0.075 0.000 1.030 436 E CA 1.053 57.413 56.400 -0.067 0.000 0.869 436 E CB 0.088 29.773 29.700 -0.025 0.000 0.857 436 E HN 0.517 nan 8.360 nan 0.000 0.505 437 K N -0.757 119.607 120.400 -0.060 0.000 2.123 437 K HA 0.228 4.559 4.320 0.019 0.000 0.248 437 K C -1.072 175.486 176.600 -0.069 0.000 0.969 437 K CA -0.788 55.501 56.287 0.002 0.000 0.882 437 K CB 0.604 33.137 32.500 0.054 0.000 1.080 437 K HN -0.136 nan 8.250 nan 0.000 0.441 438 Y N 1.859 122.163 120.300 0.007 0.000 2.359 438 Y HA -0.009 4.552 4.550 0.018 0.000 0.334 438 Y C 0.917 176.832 175.900 0.024 0.000 1.058 438 Y CA -0.004 58.092 58.100 -0.005 0.000 1.244 438 Y CB 1.192 39.654 38.460 0.003 0.000 1.187 438 Y HN 0.790 nan 8.280 nan 0.000 0.510 439 D N 2.263 122.719 120.400 0.093 0.000 2.154 439 D HA -0.047 4.604 4.640 0.019 0.000 0.211 439 D C -0.558 175.903 176.300 0.268 0.000 0.977 439 D CA 1.425 55.518 54.000 0.154 0.000 0.869 439 D CB 0.278 41.153 40.800 0.126 0.000 1.022 439 D HN 0.492 nan 8.370 nan 0.000 0.461 440 Y N -2.150 118.205 120.300 0.092 0.000 2.713 440 Y HA 0.510 5.071 4.550 0.019 0.000 0.335 440 Y C -1.721 174.213 175.900 0.056 0.000 1.222 440 Y CA -1.405 56.740 58.100 0.074 0.000 1.061 440 Y CB 0.650 39.141 38.460 0.051 0.000 1.314 440 Y HN -0.216 nan 8.280 nan 0.000 0.453 441 L N 2.790 124.107 121.223 0.157 0.000 2.325 441 L HA 0.626 4.977 4.340 0.019 0.000 0.278 441 L C -1.136 175.769 176.870 0.058 0.000 1.023 441 L CA -1.152 53.695 54.840 0.012 0.000 0.811 441 L CB 1.767 43.828 42.059 0.003 0.000 1.249 441 L HN 0.663 nan 8.230 nan 0.000 0.431 442 L N 2.807 123.984 121.223 -0.076 0.000 2.333 442 L HA 0.770 5.121 4.340 0.019 0.000 0.280 442 L C -0.370 176.350 176.870 -0.250 0.000 1.004 442 L CA -0.323 54.460 54.840 -0.095 0.000 0.820 442 L CB 1.508 43.540 42.059 -0.045 0.000 1.247 442 L HN 0.639 nan 8.230 nan 0.000 0.416 443 A N 5.212 127.737 122.820 -0.492 0.000 2.276 443 A HA 0.705 5.036 4.320 0.019 0.000 0.316 443 A C -0.924 176.397 177.584 -0.437 0.000 1.229 443 A CA -0.514 51.172 52.037 -0.585 0.000 0.851 443 A CB 0.811 19.116 19.000 -1.158 0.000 1.165 443 A HN 0.567 nan 8.150 nan 0.000 0.513 444 V N 4.242 124.006 119.914 -0.250 0.000 2.347 444 V HA 0.519 4.650 4.120 0.019 0.000 0.280 444 V C 0.135 176.163 176.094 -0.109 0.000 1.021 444 V CA -0.314 61.882 62.300 -0.173 0.000 0.847 444 V CB 0.885 32.653 31.823 -0.093 0.000 0.990 444 V HN 0.991 nan 8.190 nan 0.000 0.444 445 V N 4.191 124.048 119.914 -0.095 0.000 2.962 445 V HA 0.745 4.876 4.120 0.019 0.000 0.313 445 V C -0.636 175.560 176.094 0.171 0.000 1.099 445 V CA -0.683 61.654 62.300 0.062 0.000 0.971 445 V CB 2.422 34.344 31.823 0.166 0.000 1.028 445 V HN 0.421 nan 8.190 nan 0.000 0.430 446 V N 6.154 126.169 119.914 0.169 0.000 2.348 446 V HA 0.426 4.557 4.120 0.019 0.000 0.270 446 V C -1.996 174.231 176.094 0.221 0.000 1.037 446 V CA -1.450 60.957 62.300 0.178 0.000 0.872 446 V CB 1.197 33.091 31.823 0.117 0.000 1.002 446 V HN 0.933 nan 8.190 nan 0.000 0.464 447 P HA 0.204 nan 4.420 nan 0.000 0.271 447 P C 0.235 177.671 177.300 0.228 0.000 1.216 447 P CA 0.284 63.540 63.100 0.260 0.000 0.776 447 P CB 1.411 33.237 31.700 0.211 0.000 0.881 448 G N 1.673 110.629 108.800 0.260 0.000 2.532 448 G HA2 0.196 4.167 3.960 0.019 0.000 0.291 448 G HA3 0.196 4.167 3.960 0.019 0.000 0.291 448 G C -0.612 174.428 174.900 0.232 0.000 1.349 448 G CA -0.588 44.635 45.100 0.205 0.000 1.038 448 G HN 0.593 nan 8.290 nan 0.000 0.518 449 E N -0.202 120.083 120.200 0.142 0.000 2.417 449 E HA 0.301 4.662 4.350 0.019 0.000 0.261 449 E C -0.147 176.546 176.600 0.155 0.000 1.000 449 E CA -0.034 56.402 56.400 0.060 0.000 0.919 449 E CB 0.126 29.834 29.700 0.014 0.000 0.955 449 E HN 0.680 nan 8.360 nan 0.000 0.455 450 H N -0.177 118.892 119.070 -0.000 0.000 2.933 450 H HA 0.449 5.015 4.556 0.018 0.000 0.310 450 H C -0.827 174.351 175.328 -0.250 0.000 1.351 450 H CA -0.927 55.032 56.048 -0.148 0.000 1.137 450 H CB 1.310 30.936 29.762 -0.226 0.000 1.853 450 H HN 0.166 nan 8.280 nan 0.000 0.539 451 S N -0.153 115.366 115.700 -0.302 0.000 2.855 451 S HA 0.253 4.734 4.470 0.019 0.000 0.249 451 S C -0.822 173.650 174.600 -0.214 0.000 1.033 451 S CA -0.572 57.471 58.200 -0.262 0.000 1.038 451 S CB -0.439 62.607 63.200 -0.257 0.000 0.960 451 S HN 0.382 nan 8.310 nan 0.000 0.548 452 F N 2.424 122.466 119.950 0.153 0.000 2.495 452 F HA 0.151 4.688 4.527 0.018 0.000 0.365 452 F C 1.488 177.244 175.800 -0.073 0.000 1.090 452 F CA -0.269 57.663 58.000 -0.113 0.000 1.235 452 F CB 0.603 39.357 39.000 -0.410 0.000 1.119 452 F HN 0.121 nan 8.300 nan 0.000 0.562 453 E N 1.430 121.658 120.200 0.046 0.000 2.371 453 E HA 0.015 4.376 4.350 0.019 0.000 0.194 453 E C -0.448 176.140 176.600 -0.020 0.000 1.012 453 E CA 0.755 57.158 56.400 0.006 0.000 0.860 453 E CB 0.153 29.850 29.700 -0.005 0.000 0.811 453 E HN 0.476 nan 8.360 nan 0.000 0.502 454 K N -0.363 119.966 120.400 -0.118 0.000 2.498 454 K HA 0.199 4.530 4.320 0.019 0.000 0.254 454 K C 0.061 176.480 176.600 -0.302 0.000 0.933 454 K CA -0.518 55.684 56.287 -0.141 0.000 0.806 454 K CB 2.174 34.643 32.500 -0.052 0.000 1.301 454 K HN -0.166 nan 8.250 nan 0.000 0.432 455 E N 1.883 121.985 120.200 -0.164 0.000 2.086 455 E HA -0.253 4.108 4.350 0.019 0.000 0.200 455 E C 1.405 177.839 176.600 -0.277 0.000 1.012 455 E CA 2.164 58.429 56.400 -0.224 0.000 0.812 455 E CB -0.104 29.576 29.700 -0.034 0.000 0.743 455 E HN 0.631 nan 8.360 nan 0.000 0.453 456 F N 0.633 120.491 119.950 -0.153 0.000 2.250 456 F HA -0.112 4.426 4.527 0.019 0.000 0.301 456 F C 1.821 177.451 175.800 -0.284 0.000 1.077 456 F CA 0.994 58.892 58.000 -0.170 0.000 1.348 456 F CB -0.250 38.686 39.000 -0.106 0.000 1.040 456 F HN -0.151 nan 8.300 nan 0.000 0.509 457 K N 0.414 120.069 120.400 -1.241 0.000 2.097 457 K HA -0.107 4.224 4.320 0.019 0.000 0.205 457 K C 2.018 177.840 176.600 -1.297 0.000 1.050 457 K CA 1.433 57.043 56.287 -1.129 0.000 0.938 457 K CB -0.467 31.475 32.500 -0.931 0.000 0.718 457 K HN 0.325 nan 8.250 nan 0.000 0.442 458 L N 1.219 121.645 121.223 -1.328 0.000 2.044 458 L HA -0.108 4.243 4.340 0.019 0.000 0.205 458 L C 1.957 178.384 176.870 -0.739 0.000 1.075 458 L CA 1.943 55.971 54.840 -1.354 0.000 0.747 458 L CB -0.803 40.586 42.059 -1.115 0.000 0.903 458 L HN 0.047 nan 8.230 nan 0.000 0.435 459 T N -0.768 113.481 114.554 -0.508 0.000 2.788 459 T HA -0.139 4.223 4.350 0.019 0.000 0.268 459 T C 1.963 176.381 174.700 -0.470 0.000 1.044 459 T CA 1.585 63.397 62.100 -0.479 0.000 1.139 459 T CB -0.298 68.399 68.868 -0.285 0.000 0.867 459 T HN 0.408 nan 8.240 nan 0.000 0.454 460 S N 1.397 116.888 115.700 -0.348 0.000 2.368 460 S HA -0.018 4.463 4.470 0.019 0.000 0.225 460 S C 2.605 177.070 174.600 -0.225 0.000 1.030 460 S CA 0.938 59.004 58.200 -0.224 0.000 0.999 460 S CB -0.552 62.572 63.200 -0.126 0.000 0.844 460 S HN 0.600 nan 8.310 nan 0.000 0.459 461 A N 1.332 123.963 122.820 -0.316 0.000 1.902 461 A HA -0.039 4.292 4.320 0.019 0.000 0.217 461 A C 2.070 179.616 177.584 -0.063 0.000 1.181 461 A CA 1.206 53.152 52.037 -0.151 0.000 0.623 461 A CB -0.673 18.232 19.000 -0.159 0.000 0.818 461 A HN 0.491 nan 8.150 nan 0.000 0.443 462 I N -0.797 119.688 120.570 -0.140 0.000 2.286 462 I HA -0.220 3.962 4.170 0.019 0.000 0.245 462 I C 2.443 178.526 176.117 -0.057 0.000 1.104 462 I CA 1.335 62.602 61.300 -0.056 0.000 1.397 462 I CB -0.233 37.723 38.000 -0.073 0.000 1.072 462 I HN 0.250 nan 8.210 nan 0.000 0.417 463 K N 0.923 121.225 120.400 -0.164 0.000 2.097 463 K HA -0.162 4.169 4.320 0.019 0.000 0.206 463 K C 2.113 178.696 176.600 -0.029 0.000 1.049 463 K CA 1.247 57.494 56.287 -0.066 0.000 0.933 463 K CB -0.043 32.396 32.500 -0.101 0.000 0.717 463 K HN 0.284 nan 8.250 nan 0.000 0.442 464 K N 0.791 121.166 120.400 -0.041 0.000 2.025 464 K HA -0.198 4.134 4.320 0.019 0.000 0.207 464 K C 2.169 178.765 176.600 -0.007 0.000 1.049 464 K CA 1.405 57.680 56.287 -0.019 0.000 0.933 464 K CB -0.044 32.448 32.500 -0.013 0.000 0.714 464 K HN 0.220 nan 8.250 nan 0.000 0.438 465 E N 0.906 121.110 120.200 0.007 0.000 2.106 465 E HA -0.187 4.174 4.350 0.019 0.000 0.192 465 E C 1.921 178.524 176.600 0.006 0.000 0.984 465 E CA 0.647 57.055 56.400 0.014 0.000 0.806 465 E CB 0.089 29.808 29.700 0.032 0.000 0.750 465 E HN 0.044 nan 8.360 nan 0.000 0.458 466 L N 1.760 122.993 121.223 0.017 0.000 2.275 466 L HA -0.102 4.249 4.340 0.019 0.000 0.215 466 L C 1.873 178.717 176.870 -0.044 0.000 1.119 466 L CA 1.499 56.345 54.840 0.010 0.000 0.790 466 L CB -0.732 41.369 42.059 0.069 0.000 0.919 466 L HN 0.247 nan 8.230 nan 0.000 0.443 467 N N -0.446 118.231 118.700 -0.038 0.000 2.381 467 N HA -0.166 4.586 4.740 0.019 0.000 0.182 467 N C 1.158 176.623 175.510 -0.076 0.000 1.025 467 N CA 0.733 53.746 53.050 -0.061 0.000 0.888 467 N CB 0.204 38.666 38.487 -0.040 0.000 0.965 467 N HN 0.541 nan 8.380 nan 0.000 0.438 468 E N -0.311 119.853 120.200 -0.061 0.000 2.442 468 E HA -0.006 4.355 4.350 0.019 0.000 0.195 468 E C 1.394 177.938 176.600 -0.094 0.000 1.030 468 E CA 0.306 56.670 56.400 -0.060 0.000 0.869 468 E CB 0.354 30.035 29.700 -0.032 0.000 0.857 468 E HN 0.338 nan 8.360 nan 0.000 0.505 469 R N -0.335 120.079 120.500 -0.144 0.000 2.287 469 R HA 0.279 4.630 4.340 0.019 0.000 0.197 469 R C 0.346 176.401 176.300 -0.408 0.000 0.900 469 R CA 0.196 56.127 56.100 -0.282 0.000 1.052 469 R CB 0.715 30.828 30.300 -0.310 0.000 1.117 469 R HN -0.044 nan 8.270 nan 0.000 0.568 470 L N 0.346 121.392 121.223 -0.297 0.000 2.327 470 L HA 0.521 4.872 4.340 0.019 0.000 0.258 470 L C -2.536 174.145 176.870 -0.314 0.000 1.024 470 L CA -2.581 52.075 54.840 -0.307 0.000 0.825 470 L CB 1.970 43.874 42.059 -0.259 0.000 1.386 470 L HN -0.269 nan 8.230 nan 0.000 0.417 471 P HA 0.082 nan 4.420 nan 0.000 0.272 471 P C 0.080 177.022 177.300 -0.597 0.000 1.230 471 P CA -0.313 62.410 63.100 -0.628 0.000 0.788 471 P CB 0.543 31.503 31.700 -1.233 0.000 0.949 472 N N 1.116 119.577 118.700 -0.399 0.000 2.166 472 N HA -0.190 4.561 4.740 0.019 0.000 0.186 472 N C 1.463 176.841 175.510 -0.220 0.000 1.019 472 N CA 1.438 54.362 53.050 -0.209 0.000 0.856 472 N CB -0.184 38.273 38.487 -0.049 0.000 0.993 472 N HN 0.522 nan 8.380 nan 0.000 0.426 473 Y N -1.135 119.070 120.300 -0.159 0.000 2.616 473 Y HA 0.187 4.748 4.550 0.018 0.000 0.296 473 Y C 2.133 177.928 175.900 -0.176 0.000 1.154 473 Y CA 0.237 58.161 58.100 -0.292 0.000 1.325 473 Y CB -0.394 37.669 38.460 -0.662 0.000 1.007 473 Y HN -0.038 nan 8.280 nan 0.000 0.542 474 M N 0.366 119.738 119.600 -0.380 0.000 2.510 474 M HA 0.208 4.699 4.480 0.019 0.000 0.256 474 M C 0.056 176.299 176.300 -0.096 0.000 1.132 474 M CA 0.237 55.423 55.300 -0.189 0.000 1.105 474 M CB 0.388 32.822 32.600 -0.277 0.000 1.375 474 M HN 0.116 nan 8.290 nan 0.000 0.477 475 I N 3.423 123.938 120.570 -0.092 0.000 2.471 475 I HA 0.104 4.285 4.170 0.019 0.000 0.286 475 I C -1.788 174.361 176.117 0.053 0.000 1.079 475 I CA -1.866 59.434 61.300 0.000 0.000 1.398 475 I CB 0.253 38.262 38.000 0.015 0.000 1.403 475 I HN -0.085 nan 8.210 nan 0.000 0.530 476 P HA -0.012 nan 4.420 nan 0.000 0.265 476 P C 0.154 177.541 177.300 0.145 0.000 1.193 476 P CA -0.067 63.044 63.100 0.017 0.000 0.765 476 P CB 0.939 32.483 31.700 -0.260 0.000 0.823 477 R N 1.930 122.524 120.500 0.155 0.000 2.093 477 R HA -0.029 4.322 4.340 0.019 0.000 0.224 477 R C 0.055 176.449 176.300 0.156 0.000 1.101 477 R CA 1.128 57.300 56.100 0.120 0.000 0.979 477 R CB 0.181 30.469 30.300 -0.020 0.000 0.877 477 R HN 0.361 nan 8.270 nan 0.000 0.441 478 K N -0.293 120.196 120.400 0.148 0.000 2.259 478 K HA 0.338 4.669 4.320 0.019 0.000 0.252 478 K C -1.414 175.224 176.600 0.062 0.000 0.936 478 K CA -0.361 56.024 56.287 0.163 0.000 0.810 478 K CB 1.577 34.153 32.500 0.126 0.000 1.143 478 K HN -0.134 nan 8.250 nan 0.000 0.427 479 F N 1.631 121.547 119.950 -0.058 0.000 2.532 479 F HA 0.567 5.105 4.527 0.019 0.000 0.321 479 F C -0.277 175.340 175.800 -0.305 0.000 1.089 479 F CA -0.690 57.179 58.000 -0.219 0.000 0.926 479 F CB 1.627 40.477 39.000 -0.249 0.000 1.168 479 F HN 0.138 nan 8.300 nan 0.000 0.459 480 M N 3.192 122.591 119.600 -0.335 0.000 2.393 480 M HA 0.461 4.952 4.480 0.019 0.000 0.299 480 M C -1.738 174.289 176.300 -0.455 0.000 1.103 480 M CA -0.658 54.492 55.300 -0.249 0.000 0.910 480 M CB 2.555 35.093 32.600 -0.104 0.000 1.659 480 M HN 0.478 nan 8.290 nan 0.000 0.445 481 Y N 1.344 121.699 120.300 0.091 0.000 2.409 481 Y HA 0.593 5.153 4.550 0.017 0.000 0.343 481 Y C -0.282 175.660 175.900 0.070 0.000 0.973 481 Y CA -0.698 57.453 58.100 0.086 0.000 1.064 481 Y CB 1.824 40.335 38.460 0.084 0.000 1.207 481 Y HN 0.530 nan 8.280 nan 0.000 0.452 482 Q N -0.571 119.352 119.800 0.204 0.000 2.482 482 Q HA 0.464 4.815 4.340 0.019 0.000 0.286 482 Q C -0.675 175.402 176.000 0.128 0.000 1.007 482 Q CA -0.953 54.933 55.803 0.137 0.000 0.801 482 Q CB 1.767 30.557 28.738 0.086 0.000 1.455 482 Q HN 0.499 nan 8.270 nan 0.000 0.398 483 S N 0.416 116.176 115.700 0.100 0.000 2.474 483 S HA -0.013 4.468 4.470 0.019 0.000 0.235 483 S C 0.418 175.062 174.600 0.074 0.000 0.997 483 S CA 1.113 59.365 58.200 0.087 0.000 0.949 483 S CB -0.149 63.093 63.200 0.069 0.000 0.766 483 S HN 0.696 nan 8.310 nan 0.000 0.517 484 S N -0.342 115.398 115.700 0.068 0.000 2.565 484 S HA 0.617 5.099 4.470 0.019 0.000 0.269 484 S C -1.198 173.432 174.600 0.051 0.000 1.153 484 S CA -1.057 57.177 58.200 0.057 0.000 0.835 484 S CB 0.865 64.094 63.200 0.049 0.000 1.122 484 S HN 0.130 nan 8.310 nan 0.000 0.462 485 I N 2.748 123.346 120.570 0.046 0.000 2.336 485 I HA 0.411 4.592 4.170 0.019 0.000 0.292 485 I C -1.966 174.177 176.117 0.043 0.000 0.991 485 I CA -2.190 59.135 61.300 0.042 0.000 1.227 485 I CB 1.647 39.673 38.000 0.043 0.000 1.366 485 I HN 0.564 nan 8.210 nan 0.000 0.466 486 P HA 0.196 nan 4.420 nan 0.000 0.271 486 P C -1.036 176.292 177.300 0.048 0.000 1.218 486 P CA -0.128 62.996 63.100 0.040 0.000 0.780 486 P CB 1.034 32.752 31.700 0.031 0.000 0.901 487 M N 1.199 120.832 119.600 0.056 0.000 2.528 487 M HA 0.287 4.778 4.480 0.019 0.000 0.321 487 M C 0.911 177.240 176.300 0.048 0.000 1.153 487 M CA -0.610 54.730 55.300 0.067 0.000 0.951 487 M CB 2.427 35.090 32.600 0.106 0.000 1.705 487 M HN 0.389 nan 8.290 nan 0.000 0.451 488 T N -1.884 112.689 114.554 0.031 0.000 2.788 488 T HA 0.335 4.696 4.350 0.019 0.000 0.280 488 T C -1.834 172.870 174.700 0.007 0.000 0.984 488 T CA -1.310 60.793 62.100 0.004 0.000 0.972 488 T CB 0.142 68.991 68.868 -0.030 0.000 1.039 488 T HN 0.465 nan 8.240 nan 0.000 0.530 489 P HA -0.054 nan 4.420 nan 0.000 0.220 489 P C 0.923 178.225 177.300 0.003 0.000 1.148 489 P CA 0.845 63.945 63.100 -0.000 0.000 0.803 489 P CB -0.090 31.598 31.700 -0.020 0.000 0.782 490 N N -0.427 118.237 118.700 -0.061 0.000 2.512 490 N HA -0.007 4.744 4.740 0.019 0.000 0.183 490 N C 1.478 177.008 175.510 0.034 0.000 1.073 490 N CA 1.449 54.437 53.050 -0.102 0.000 0.911 490 N CB -0.585 37.549 38.487 -0.589 0.000 0.964 490 N HN 0.255 nan 8.380 nan 0.000 0.447 491 G N -0.029 108.806 108.800 0.058 0.000 2.134 491 G HA2 -0.244 3.727 3.960 0.019 0.000 0.209 491 G HA3 -0.244 3.727 3.960 0.019 0.000 0.209 491 G C -0.054 174.942 174.900 0.159 0.000 0.993 491 G CA -0.154 45.044 45.100 0.163 0.000 0.669 491 G HN 0.314 nan 8.290 nan 0.000 0.519 492 K N -0.071 120.369 120.400 0.066 0.000 2.185 492 K HA 0.647 4.978 4.320 0.019 0.000 0.240 492 K C 0.656 177.296 176.600 0.067 0.000 0.983 492 K CA -0.962 55.367 56.287 0.070 0.000 0.873 492 K CB 2.213 34.715 32.500 0.005 0.000 1.118 492 K HN 0.028 nan 8.250 nan 0.000 0.441 493 V N 2.044 122.007 119.914 0.081 0.000 2.584 493 V HA -0.107 4.024 4.120 0.019 0.000 0.303 493 V C 0.450 176.580 176.094 0.060 0.000 1.035 493 V CA 0.438 62.782 62.300 0.074 0.000 1.172 493 V CB -0.054 31.821 31.823 0.086 0.000 0.896 493 V HN 0.686 nan 8.190 nan 0.000 0.486 494 D N 4.894 125.322 120.400 0.046 0.000 2.558 494 D HA 0.144 4.795 4.640 0.019 0.000 0.221 494 D C 1.389 177.706 176.300 0.029 0.000 1.143 494 D CA -0.071 53.949 54.000 0.033 0.000 1.010 494 D CB 0.241 41.057 40.800 0.025 0.000 1.068 494 D HN 0.462 nan 8.370 nan 0.000 0.511 495 R N 1.354 121.878 120.500 0.040 0.000 2.096 495 R HA -0.096 4.255 4.340 0.019 0.000 0.235 495 R C 1.903 178.200 176.300 -0.006 0.000 1.127 495 R CA 0.994 57.103 56.100 0.015 0.000 0.968 495 R CB 0.285 30.600 30.300 0.026 0.000 0.861 495 R HN 0.267 nan 8.270 nan 0.000 0.440 496 K N 0.699 121.103 120.400 0.007 0.000 2.057 496 K HA -0.162 4.169 4.320 0.019 0.000 0.206 496 K C 2.093 178.689 176.600 -0.008 0.000 1.050 496 K CA 1.136 57.421 56.287 -0.003 0.000 0.935 496 K CB -0.058 32.446 32.500 0.008 0.000 0.715 496 K HN 0.064 nan 8.250 nan 0.000 0.439 497 K N 0.820 121.220 120.400 0.000 0.000 2.057 497 K HA -0.167 4.165 4.320 0.019 0.000 0.207 497 K C 2.023 178.619 176.600 -0.005 0.000 1.049 497 K CA 0.978 57.265 56.287 0.000 0.000 0.931 497 K CB 0.026 32.531 32.500 0.008 0.000 0.714 497 K HN -0.053 nan 8.250 nan 0.000 0.440 498 L N 1.202 122.420 121.223 -0.009 0.000 2.056 498 L HA -0.133 4.218 4.340 0.019 0.000 0.207 498 L C 2.234 179.085 176.870 -0.031 0.000 1.078 498 L CA 1.215 56.044 54.840 -0.018 0.000 0.749 498 L CB -0.907 41.139 42.059 -0.021 0.000 0.901 498 L HN 0.284 nan 8.230 nan 0.000 0.433 499 L N -1.368 119.830 121.223 -0.041 0.000 2.046 499 L HA -0.182 4.169 4.340 0.019 0.000 0.208 499 L C 2.700 179.545 176.870 -0.041 0.000 1.077 499 L CA 2.039 56.846 54.840 -0.055 0.000 0.747 499 L CB -0.955 41.064 42.059 -0.066 0.000 0.896 499 L HN 0.317 nan 8.230 nan 0.000 0.432 500 S N -0.151 115.533 115.700 -0.027 0.000 2.353 500 S HA -0.247 4.234 4.470 0.019 0.000 0.222 500 S C 1.838 176.431 174.600 -0.012 0.000 1.035 500 S CA 1.546 59.735 58.200 -0.018 0.000 1.025 500 S CB -0.506 62.688 63.200 -0.011 0.000 0.902 500 S HN 0.780 nan 8.310 nan 0.000 0.440 501 E N 0.947 121.142 120.200 -0.008 0.000 2.347 501 E HA -0.057 4.304 4.350 0.019 0.000 0.196 501 E C 2.033 178.632 176.600 -0.002 0.000 1.008 501 E CA 1.293 57.692 56.400 -0.001 0.000 0.852 501 E CB -0.433 29.269 29.700 0.004 0.000 0.783 501 E HN 0.660 nan 8.360 nan 0.000 0.505 502 V N -1.451 118.455 119.914 -0.012 0.000 2.725 502 V HA -0.038 4.093 4.120 0.019 0.000 0.247 502 V C 2.129 178.220 176.094 -0.005 0.000 1.058 502 V CA 1.269 63.563 62.300 -0.009 0.000 1.080 502 V CB -0.323 31.482 31.823 -0.029 0.000 0.713 502 V HN 0.057 nan 8.190 nan 0.000 0.465 503 T N 1.456 115.999 114.554 -0.018 0.000 2.737 503 T HA 0.177 4.538 4.350 0.019 0.000 0.265 503 T C 1.230 175.929 174.700 -0.001 0.000 1.038 503 T CA 1.506 63.596 62.100 -0.017 0.000 1.144 503 T CB -0.382 68.469 68.868 -0.029 0.000 0.866 503 T HN 0.855 nan 8.240 nan 0.000 0.434 504 A N 0.000 122.820 122.820 0.000 0.000 2.254 504 A HA 0.000 4.331 4.320 0.019 0.000 0.244 504 A CA 0.000 52.041 52.037 0.006 0.000 0.836 504 A CB 0.000 19.003 19.000 0.005 0.000 0.831 504 A HN 0.000 nan 8.150 nan 0.000 0.486