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 3fcc_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 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 K N 1.303 121.778 120.400 0.125 0.000 2.397 2 K HA 0.411 4.738 4.320 0.012 0.000 0.265 2 K C 1.211 177.943 176.600 0.219 0.000 0.982 2 K CA 0.113 56.533 56.287 0.221 0.000 0.931 2 K CB 0.714 33.332 32.500 0.196 0.000 0.943 2 K HN 0.912 nan 8.250 nan 0.000 0.501 3 L N 2.817 124.207 121.223 0.278 0.000 1.989 3 L HA -0.209 4.139 4.340 0.012 0.000 0.211 3 L C 1.801 178.807 176.870 0.227 0.000 1.071 3 L CA 1.763 56.693 54.840 0.150 0.000 0.749 3 L CB -0.451 41.586 42.059 -0.037 0.000 0.890 3 L HN 0.655 nan 8.230 nan 0.000 0.431 4 L N -0.707 120.697 121.223 0.301 0.000 2.083 4 L HA -0.203 4.144 4.340 0.012 0.000 0.209 4 L C 2.527 179.519 176.870 0.203 0.000 1.083 4 L CA 1.534 56.539 54.840 0.276 0.000 0.752 4 L CB -0.737 41.489 42.059 0.278 0.000 0.899 4 L HN 0.405 nan 8.230 nan 0.000 0.433 5 E N -0.103 120.197 120.200 0.166 0.000 2.150 5 E HA -0.233 4.125 4.350 0.012 0.000 0.193 5 E C 2.156 178.812 176.600 0.093 0.000 0.985 5 E CA 0.865 57.331 56.400 0.110 0.000 0.814 5 E CB -0.113 29.637 29.700 0.083 0.000 0.752 5 E HN 0.595 nan 8.360 nan 0.000 0.466 6 Q N 0.310 120.183 119.800 0.123 0.000 2.226 6 Q HA -0.107 4.241 4.340 0.012 0.000 0.204 6 Q C 2.138 178.267 176.000 0.216 0.000 0.975 6 Q CA 0.882 56.763 55.803 0.130 0.000 0.866 6 Q CB 0.046 28.870 28.738 0.143 0.000 0.915 6 Q HN 0.364 nan 8.270 nan 0.000 0.440 7 I N 0.011 120.725 120.570 0.240 0.000 2.270 7 I HA -0.176 4.001 4.170 0.012 0.000 0.239 7 I C 2.029 178.308 176.117 0.269 0.000 1.080 7 I CA 0.719 62.208 61.300 0.316 0.000 1.383 7 I CB -0.009 38.169 38.000 0.297 0.000 1.097 7 I HN 0.073 nan 8.210 nan 0.000 0.420 8 E N 1.219 121.534 120.200 0.191 0.000 2.273 8 E HA -0.285 4.072 4.350 0.012 0.000 0.198 8 E C 1.990 178.622 176.600 0.053 0.000 1.002 8 E CA 1.115 57.599 56.400 0.139 0.000 0.828 8 E CB -0.141 29.626 29.700 0.111 0.000 0.747 8 E HN 0.221 nan 8.360 nan 0.000 0.491 9 K N -0.739 119.645 120.400 -0.027 0.000 2.097 9 K HA -0.172 4.155 4.320 0.012 0.000 0.206 9 K C 1.337 177.705 176.600 -0.387 0.000 1.049 9 K CA 1.472 57.618 56.287 -0.235 0.000 0.933 9 K CB -0.242 32.038 32.500 -0.368 0.000 0.717 9 K HN 0.229 nan 8.250 nan 0.000 0.442 10 W N 0.507 121.715 121.300 -0.153 0.000 2.584 10 W HA 0.103 4.771 4.660 0.014 0.000 0.264 10 W C 2.227 178.637 176.519 -0.182 0.000 1.264 10 W CA 0.581 57.740 57.345 -0.310 0.000 1.306 10 W CB -0.029 28.963 29.460 -0.781 0.000 1.110 10 W HN 0.165 nan 8.180 nan 0.000 0.606 11 A N 0.346 123.242 122.820 0.127 0.000 2.015 11 A HA 0.048 4.375 4.320 0.012 0.000 0.219 11 A C 2.057 179.692 177.584 0.085 0.000 1.163 11 A CA 1.986 54.131 52.037 0.180 0.000 0.646 11 A CB -0.784 18.321 19.000 0.175 0.000 0.806 11 A HN 0.177 nan 8.150 nan 0.000 0.448 12 A N -0.426 122.398 122.820 0.007 0.000 1.887 12 A HA 0.062 4.389 4.320 0.012 0.000 0.210 12 A C 1.919 179.473 177.584 -0.049 0.000 1.221 12 A CA 1.031 53.052 52.037 -0.026 0.000 0.635 12 A CB -0.240 18.724 19.000 -0.059 0.000 0.881 12 A HN 0.379 nan 8.150 nan 0.000 0.456 13 E N -0.426 119.697 120.200 -0.127 0.000 2.072 13 E HA -0.082 4.276 4.350 0.012 0.000 0.190 13 E C 0.556 177.153 176.600 -0.005 0.000 0.982 13 E CA 1.503 57.825 56.400 -0.130 0.000 0.803 13 E CB -0.420 29.080 29.700 -0.334 0.000 0.755 13 E HN 0.386 nan 8.360 nan 0.000 0.453 14 T N 2.472 117.071 114.554 0.075 0.000 3.585 14 T HA 0.169 4.526 4.350 0.012 0.000 0.252 14 T C -2.027 172.778 174.700 0.175 0.000 1.382 14 T CA -1.813 60.382 62.100 0.158 0.000 1.584 14 T CB 0.666 69.701 68.868 0.278 0.000 0.892 14 T HN -0.145 nan 8.240 nan 0.000 0.671 15 P HA -0.082 nan 4.420 nan 0.000 0.216 15 P C 0.497 177.892 177.300 0.159 0.000 1.153 15 P CA 1.316 64.504 63.100 0.147 0.000 0.858 15 P CB 0.305 32.059 31.700 0.090 0.000 0.789 16 D N -1.176 119.302 120.400 0.131 0.000 2.328 16 D HA 0.041 4.689 4.640 0.012 0.000 0.221 16 D C 0.924 177.303 176.300 0.132 0.000 1.072 16 D CA 0.286 54.352 54.000 0.111 0.000 0.850 16 D CB -0.328 40.518 40.800 0.077 0.000 0.922 16 D HN 0.241 nan 8.370 nan 0.000 0.516 17 Q N 0.651 120.572 119.800 0.202 0.000 2.352 17 Q HA 0.114 4.461 4.340 0.012 0.000 0.260 17 Q C -0.404 175.722 176.000 0.211 0.000 0.976 17 Q CA 0.110 56.047 55.803 0.223 0.000 0.881 17 Q CB 0.685 29.597 28.738 0.289 0.000 1.235 17 Q HN -0.168 nan 8.270 nan 0.000 0.419 18 T N 4.050 118.677 114.554 0.123 0.000 2.769 18 T HA 0.300 4.657 4.350 0.012 0.000 0.293 18 T C 0.650 175.321 174.700 -0.049 0.000 0.931 18 T CA 0.320 62.439 62.100 0.032 0.000 1.139 18 T CB 0.732 69.621 68.868 0.035 0.000 0.881 18 T HN 0.721 nan 8.240 nan 0.000 0.532 19 A N 3.956 126.609 122.820 -0.279 0.000 1.911 19 A HA 0.400 4.727 4.320 0.012 0.000 0.212 19 A C 0.370 177.843 177.584 -0.185 0.000 1.189 19 A CA 0.438 52.115 52.037 -0.599 0.000 0.639 19 A CB 0.145 18.505 19.000 -1.067 0.000 0.839 19 A HN 0.693 nan 8.150 nan 0.000 0.449 20 F N -1.646 118.152 119.950 -0.255 0.000 2.591 20 F HA 0.567 5.099 4.527 0.008 0.000 0.309 20 F C -1.217 174.497 175.800 -0.144 0.000 1.098 20 F CA -0.942 56.953 58.000 -0.175 0.000 0.937 20 F CB 2.168 41.049 39.000 -0.199 0.000 1.250 20 F HN 0.003 nan 8.300 nan 0.000 0.447 21 V N 5.891 125.414 119.914 -0.653 0.000 2.733 21 V HA 0.589 4.716 4.120 0.012 0.000 0.306 21 V C -2.530 173.186 176.094 -0.631 0.000 1.084 21 V CA -0.356 61.659 62.300 -0.475 0.000 0.905 21 V CB 1.850 33.377 31.823 -0.494 0.000 1.010 21 V HN 0.824 nan 8.190 nan 0.000 0.424 22 W N 8.831 129.858 121.300 -0.455 0.000 2.543 22 W HA 0.762 5.418 4.660 -0.006 0.000 0.318 22 W C 0.311 176.650 176.519 -0.299 0.000 1.002 22 W CA -0.627 56.492 57.345 -0.377 0.000 1.302 22 W CB 1.076 30.496 29.460 -0.066 0.000 1.299 22 W HN 0.991 nan 8.180 nan 0.000 0.424 23 R N 2.078 122.109 120.500 -0.781 0.000 3.950 23 R HA -0.305 4.042 4.340 0.012 0.000 0.351 23 R C 0.595 176.576 176.300 -0.531 0.000 0.245 23 R CA 2.309 57.979 56.100 -0.716 0.000 1.155 23 R CB -1.212 28.472 30.300 -1.027 0.000 0.980 23 R HN 0.528 nan 8.270 nan 0.000 0.569 24 D N 0.602 120.707 120.400 -0.492 0.000 2.366 24 D HA 0.223 4.870 4.640 0.012 0.000 0.205 24 D C 0.055 176.215 176.300 -0.233 0.000 1.022 24 D CA 0.810 54.630 54.000 -0.301 0.000 0.868 24 D CB 0.269 40.929 40.800 -0.232 0.000 0.953 24 D HN 0.458 nan 8.370 nan 0.000 0.514 25 A N 1.264 123.935 122.820 -0.248 0.000 2.409 25 A HA 0.365 4.692 4.320 0.012 0.000 0.267 25 A C 0.277 177.842 177.584 -0.031 0.000 1.127 25 A CA 0.119 52.111 52.037 -0.074 0.000 0.795 25 A CB 0.382 19.429 19.000 0.080 0.000 1.061 25 A HN -0.092 nan 8.150 nan 0.000 0.502 26 K N 1.383 121.765 120.400 -0.029 0.000 2.435 26 K HA 0.738 5.066 4.320 0.012 0.000 0.251 26 K C -1.055 175.534 176.600 -0.018 0.000 0.954 26 K CA -0.541 55.732 56.287 -0.023 0.000 0.820 26 K CB 2.564 35.031 32.500 -0.056 0.000 1.292 26 K HN 0.778 nan 8.250 nan 0.000 0.436 27 I N -1.787 118.771 120.570 -0.019 0.000 2.656 27 I HA 0.413 4.590 4.170 0.012 0.000 0.292 27 I C -0.218 175.848 176.117 -0.086 0.000 1.144 27 I CA -0.701 60.561 61.300 -0.064 0.000 1.038 27 I CB 2.168 40.103 38.000 -0.110 0.000 1.244 27 I HN 0.621 nan 8.210 nan 0.000 0.420 28 T N 0.862 115.378 114.554 -0.063 0.000 2.874 28 T HA 0.365 4.722 4.350 0.012 0.000 0.281 28 T C 0.770 175.436 174.700 -0.056 0.000 0.994 28 T CA -0.110 61.973 62.100 -0.029 0.000 1.015 28 T CB 0.914 69.808 68.868 0.044 0.000 1.028 28 T HN 0.606 nan 8.240 nan 0.000 0.523 29 Y N 0.290 120.618 120.300 0.047 0.000 2.315 29 Y HA -0.058 4.501 4.550 0.014 0.000 0.288 29 Y C 2.745 178.675 175.900 0.051 0.000 1.154 29 Y CA 1.691 59.829 58.100 0.064 0.000 1.229 29 Y CB -0.200 38.335 38.460 0.126 0.000 0.980 29 Y HN 0.702 nan 8.280 nan 0.000 0.540 30 K N 0.387 120.892 120.400 0.175 0.000 2.025 30 K HA -0.228 4.099 4.320 0.012 0.000 0.207 30 K C 1.881 178.508 176.600 0.046 0.000 1.049 30 K CA 1.750 58.100 56.287 0.105 0.000 0.933 30 K CB -0.114 32.435 32.500 0.083 0.000 0.714 30 K HN 0.391 nan 8.250 nan 0.000 0.438 31 Q N 0.532 120.334 119.800 0.003 0.000 2.084 31 Q HA -0.176 4.171 4.340 0.012 0.000 0.202 31 Q C 2.199 178.148 176.000 -0.085 0.000 0.978 31 Q CA 1.289 57.060 55.803 -0.053 0.000 0.844 31 Q CB -0.209 28.476 28.738 -0.089 0.000 0.898 31 Q HN 0.245 nan 8.270 nan 0.000 0.426 32 L N 1.606 122.778 121.223 -0.085 0.000 1.990 32 L HA -0.248 4.100 4.340 0.012 0.000 0.213 32 L C 2.289 179.143 176.870 -0.026 0.000 1.072 32 L CA 2.002 56.780 54.840 -0.103 0.000 0.755 32 L CB -0.507 41.479 42.059 -0.122 0.000 0.889 32 L HN 0.067 nan 8.230 nan 0.000 0.432 33 K N -0.559 119.865 120.400 0.041 0.000 1.985 33 K HA -0.228 4.099 4.320 0.012 0.000 0.210 33 K C 2.006 178.641 176.600 0.058 0.000 1.047 33 K CA 1.975 58.308 56.287 0.076 0.000 0.932 33 K CB -0.264 32.299 32.500 0.105 0.000 0.716 33 K HN 0.496 nan 8.250 nan 0.000 0.439 34 E N 0.439 120.662 120.200 0.038 0.000 2.033 34 E HA -0.223 4.134 4.350 0.012 0.000 0.199 34 E C 1.876 178.504 176.600 0.046 0.000 1.011 34 E CA 1.925 58.347 56.400 0.036 0.000 0.815 34 E CB -0.095 29.613 29.700 0.014 0.000 0.755 34 E HN 0.380 nan 8.360 nan 0.000 0.451 35 D N -0.249 120.139 120.400 -0.019 0.000 2.117 35 D HA -0.118 4.530 4.640 0.012 0.000 0.198 35 D C 2.209 178.600 176.300 0.152 0.000 0.982 35 D CA 1.530 55.520 54.000 -0.016 0.000 0.828 35 D CB -0.387 40.135 40.800 -0.465 0.000 0.967 35 D HN 0.147 nan 8.370 nan 0.000 0.464 36 S N 0.297 116.041 115.700 0.074 0.000 2.423 36 S HA -0.134 4.344 4.470 0.012 0.000 0.231 36 S C 1.545 176.233 174.600 0.147 0.000 1.014 36 S CA 0.860 59.130 58.200 0.116 0.000 0.965 36 S CB -0.079 63.158 63.200 0.062 0.000 0.785 36 S HN -0.020 nan 8.310 nan 0.000 0.495 37 D N 2.534 123.016 120.400 0.138 0.000 2.084 37 D HA 0.077 4.724 4.640 0.012 0.000 0.194 37 D C 2.330 178.747 176.300 0.194 0.000 0.990 37 D CA 1.585 55.677 54.000 0.153 0.000 0.826 37 D CB -0.753 40.122 40.800 0.125 0.000 0.971 37 D HN 0.507 nan 8.370 nan 0.000 0.453 38 A N 0.738 123.676 122.820 0.197 0.000 1.908 38 A HA -0.135 4.192 4.320 0.012 0.000 0.218 38 A C 2.307 180.011 177.584 0.200 0.000 1.181 38 A CA 0.947 53.117 52.037 0.222 0.000 0.627 38 A CB -0.826 18.322 19.000 0.246 0.000 0.818 38 A HN 0.293 nan 8.150 nan 0.000 0.445 39 L N -0.900 120.437 121.223 0.189 0.000 2.056 39 L HA -0.162 4.185 4.340 0.012 0.000 0.207 39 L C 2.946 179.914 176.870 0.163 0.000 1.078 39 L CA 1.374 56.272 54.840 0.096 0.000 0.749 39 L CB -0.510 41.610 42.059 0.101 0.000 0.901 39 L HN 0.448 nan 8.230 nan 0.000 0.433 40 A N -0.943 121.976 122.820 0.165 0.000 1.865 40 A HA -0.324 4.004 4.320 0.012 0.000 0.217 40 A C 2.234 179.909 177.584 0.153 0.000 1.191 40 A CA 1.856 53.981 52.037 0.146 0.000 0.623 40 A CB -1.168 17.924 19.000 0.153 0.000 0.826 40 A HN 0.618 nan 8.150 nan 0.000 0.444 41 H N -2.152 116.980 119.070 0.104 0.000 2.353 41 H HA -0.240 4.323 4.556 0.012 0.000 0.298 41 H C 2.017 177.352 175.328 0.012 0.000 1.103 41 H CA 2.387 58.498 56.048 0.104 0.000 1.293 41 H CB -0.441 29.428 29.762 0.179 0.000 1.372 41 H HN 0.719 nan 8.280 nan 0.000 0.501 42 W N 1.331 122.540 121.300 -0.153 0.000 2.355 42 W HA -0.148 4.520 4.660 0.013 0.000 0.309 42 W C 2.549 178.975 176.519 -0.155 0.000 1.206 42 W CA 1.848 58.941 57.345 -0.420 0.000 1.284 42 W CB -0.692 28.415 29.460 -0.590 0.000 1.145 42 W HN 0.129 nan 8.180 nan 0.000 0.502 43 I N 0.260 120.843 120.570 0.021 0.000 2.194 43 I HA -0.398 3.780 4.170 0.012 0.000 0.246 43 I C 2.475 178.488 176.117 -0.173 0.000 1.093 43 I CA 1.793 63.004 61.300 -0.148 0.000 1.355 43 I CB -0.917 37.009 38.000 -0.123 0.000 1.046 43 I HN -0.099 nan 8.210 nan 0.000 0.413 44 S N 0.450 116.068 115.700 -0.135 0.000 2.368 44 S HA -0.169 4.308 4.470 0.012 0.000 0.224 44 S C 2.188 176.676 174.600 -0.187 0.000 1.029 44 S CA 1.649 59.760 58.200 -0.148 0.000 0.988 44 S CB -0.347 62.754 63.200 -0.165 0.000 0.838 44 S HN 0.645 nan 8.310 nan 0.000 0.462 45 S N 1.534 117.086 115.700 -0.246 0.000 2.402 45 S HA -0.038 4.439 4.470 0.012 0.000 0.229 45 S C 1.602 176.013 174.600 -0.316 0.000 1.021 45 S CA 0.765 58.830 58.200 -0.226 0.000 0.974 45 S CB -0.266 62.861 63.200 -0.121 0.000 0.800 45 S HN 0.331 nan 8.310 nan 0.000 0.484 46 E N 0.331 120.236 120.200 -0.493 0.000 2.170 46 E HA 0.087 4.444 4.350 0.012 0.000 0.191 46 E C -0.331 175.904 176.600 -0.608 0.000 0.981 46 E CA 0.729 56.757 56.400 -0.621 0.000 0.830 46 E CB 0.000 29.123 29.700 -0.961 0.000 0.775 46 E HN 0.758 nan 8.360 nan 0.000 0.470 47 Y N 0.661 120.789 120.300 -0.287 0.000 2.511 47 Y HA 0.216 4.773 4.550 0.013 0.000 0.356 47 Y C -1.659 174.172 175.900 -0.116 0.000 1.002 47 Y CA -2.337 55.674 58.100 -0.148 0.000 1.127 47 Y CB 0.893 39.313 38.460 -0.066 0.000 1.137 47 Y HN -0.022 nan 8.280 nan 0.000 0.652 48 P HA -0.210 nan 4.420 nan 0.000 0.217 48 P C 0.355 177.618 177.300 -0.062 0.000 1.151 48 P CA 1.936 64.992 63.100 -0.073 0.000 0.849 48 P CB 0.712 32.366 31.700 -0.077 0.000 0.787 49 D N -1.087 119.296 120.400 -0.029 0.000 2.422 49 D HA 0.007 4.654 4.640 0.012 0.000 0.218 49 D C 0.532 176.814 176.300 -0.031 0.000 1.047 49 D CA 0.059 54.039 54.000 -0.033 0.000 0.885 49 D CB -0.057 40.728 40.800 -0.025 0.000 1.035 49 D HN 0.252 nan 8.370 nan 0.000 0.502 50 D N 0.476 120.898 120.400 0.036 0.000 2.399 50 D HA 0.029 4.676 4.640 0.012 0.000 0.241 50 D C 0.712 176.942 176.300 -0.117 0.000 1.133 50 D CA 0.140 54.167 54.000 0.045 0.000 0.890 50 D CB 0.737 41.662 40.800 0.209 0.000 1.201 50 D HN -0.273 nan 8.370 nan 0.000 0.432 51 R N 1.940 122.296 120.500 -0.240 0.000 2.592 51 R HA 0.184 4.531 4.340 0.012 0.000 0.439 51 R C -0.362 175.762 176.300 -0.294 0.000 0.995 51 R CA -0.402 55.338 56.100 -0.600 0.000 1.141 51 R CB 0.071 30.136 30.300 -0.392 0.000 1.495 51 R HN 0.334 nan 8.270 nan 0.000 0.579 52 S N 3.546 119.217 115.700 -0.049 0.000 2.563 52 S HA 0.111 4.589 4.470 0.012 0.000 0.284 52 S C -2.074 172.583 174.600 0.094 0.000 1.331 52 S CA -0.440 57.776 58.200 0.027 0.000 1.047 52 S CB 0.458 63.684 63.200 0.044 0.000 0.859 52 S HN 0.153 nan 8.310 nan 0.000 0.514 53 P HA 0.196 nan 4.420 nan 0.000 0.269 53 P C -0.877 176.470 177.300 0.079 0.000 1.209 53 P CA 0.055 63.198 63.100 0.072 0.000 0.776 53 P CB 0.346 32.079 31.700 0.054 0.000 0.876 54 I N 2.752 123.379 120.570 0.095 0.000 2.433 54 I HA 0.322 4.500 4.170 0.012 0.000 0.292 54 I C 0.850 177.052 176.117 0.141 0.000 1.001 54 I CA -1.006 60.332 61.300 0.064 0.000 1.119 54 I CB 1.455 39.454 38.000 -0.002 0.000 1.289 54 I HN 0.154 nan 8.210 nan 0.000 0.438 55 M N 5.542 125.215 119.600 0.121 0.000 2.233 55 M HA 0.341 4.828 4.480 0.012 0.000 0.350 55 M C -0.725 175.692 176.300 0.195 0.000 1.176 55 M CA -0.319 55.084 55.300 0.170 0.000 1.150 55 M CB 1.252 33.924 32.600 0.120 0.000 1.530 55 M HN 0.253 nan 8.290 nan 0.000 0.459 56 V N 3.617 123.697 119.914 0.278 0.000 2.357 56 V HA 0.244 4.372 4.120 0.012 0.000 0.281 56 V C -1.292 174.969 176.094 0.279 0.000 1.015 56 V CA -0.703 61.750 62.300 0.254 0.000 0.827 56 V CB 0.783 32.815 31.823 0.348 0.000 1.018 56 V HN 0.620 nan 8.190 nan 0.000 0.432 57 Y N 3.861 124.203 120.300 0.070 0.000 2.313 57 Y HA 0.812 5.372 4.550 0.017 0.000 0.332 57 Y C 0.590 176.500 175.900 0.017 0.000 1.071 57 Y CA 0.746 58.878 58.100 0.053 0.000 1.169 57 Y CB 1.447 39.923 38.460 0.027 0.000 1.192 57 Y HN 0.803 nan 8.280 nan 0.000 0.487 58 G N 3.531 112.103 108.800 -0.379 0.000 2.336 58 G HA2 0.138 4.105 3.960 0.012 0.000 0.286 58 G HA3 0.138 4.105 3.960 0.012 0.000 0.286 58 G C -1.477 173.284 174.900 -0.231 0.000 1.269 58 G CA -0.093 44.811 45.100 -0.327 0.000 0.873 58 G HN 0.636 nan 8.290 nan 0.000 0.494 59 H N -1.149 117.711 119.070 -0.350 0.000 4.643 59 H HA 0.567 5.136 4.556 0.023 0.000 0.109 59 H C 1.430 176.487 175.328 -0.452 0.000 1.249 59 H CA 0.547 56.368 56.048 -0.378 0.000 0.820 59 H CB 0.374 29.904 29.762 -0.385 0.000 1.474 59 H HN 0.254 nan 8.280 nan 0.000 0.233 60 M N 1.753 120.839 119.600 -0.858 0.000 2.496 60 M HA 0.255 4.743 4.480 0.012 0.000 0.330 60 M C -0.506 175.361 176.300 -0.720 0.000 1.133 60 M CA -0.027 54.773 55.300 -0.833 0.000 0.964 60 M CB 0.246 32.234 32.600 -1.021 0.000 1.401 60 M HN 0.304 nan 8.290 nan 0.000 0.520 61 Q N 0.595 119.956 119.800 -0.732 0.000 2.394 61 Q HA 0.108 4.455 4.340 0.012 0.000 0.248 61 Q C -1.485 174.303 176.000 -0.354 0.000 0.992 61 Q CA -0.802 54.718 55.803 -0.472 0.000 0.888 61 Q CB 0.155 28.676 28.738 -0.361 0.000 1.257 61 Q HN 0.005 nan 8.270 nan 0.000 0.462 62 P HA -0.146 nan 4.420 nan 0.000 0.222 62 P C 0.131 177.094 177.300 -0.561 0.000 1.147 62 P CA 0.979 63.749 63.100 -0.550 0.000 0.790 62 P CB 0.378 32.000 31.700 -0.129 0.000 0.780 63 E N -1.411 118.567 120.200 -0.370 0.000 2.265 63 E HA -0.149 4.208 4.350 0.012 0.000 0.196 63 E C 1.867 178.178 176.600 -0.482 0.000 0.996 63 E CA 1.069 57.276 56.400 -0.321 0.000 0.832 63 E CB -0.709 28.903 29.700 -0.146 0.000 0.756 63 E HN 0.175 nan 8.360 nan 0.000 0.491 64 M N -0.363 118.855 119.600 -0.636 0.000 2.065 64 M HA -0.133 4.354 4.480 0.012 0.000 0.259 64 M C 2.027 177.390 176.300 -1.562 0.000 1.069 64 M CA 1.317 56.020 55.300 -0.996 0.000 1.110 64 M CB -0.769 31.382 32.600 -0.748 0.000 1.328 64 M HN 0.152 nan 8.290 nan 0.000 0.405 65 I N 0.251 120.083 120.570 -1.229 0.000 2.252 65 I HA -0.209 3.968 4.170 0.012 0.000 0.245 65 I C 2.428 178.184 176.117 -0.603 0.000 1.102 65 I CA 1.098 61.832 61.300 -0.945 0.000 1.385 65 I CB -0.689 36.833 38.000 -0.797 0.000 1.064 65 I HN 0.182 nan 8.210 nan 0.000 0.414 66 I N 0.576 120.839 120.570 -0.511 0.000 2.163 66 I HA -0.338 3.840 4.170 0.012 0.000 0.243 66 I C 2.118 178.115 176.117 -0.200 0.000 1.085 66 I CA 1.336 62.459 61.300 -0.296 0.000 1.347 66 I CB -0.494 37.329 38.000 -0.295 0.000 1.044 66 I HN 0.307 nan 8.210 nan 0.000 0.408 67 N N 0.484 119.006 118.700 -0.297 0.000 2.188 67 N HA -0.147 4.600 4.740 0.012 0.000 0.184 67 N C 1.737 177.155 175.510 -0.152 0.000 1.018 67 N CA 1.314 54.245 53.050 -0.199 0.000 0.858 67 N CB -0.360 37.984 38.487 -0.239 0.000 0.989 67 N HN 0.188 nan 8.380 nan 0.000 0.426 68 F N 1.003 120.703 119.950 -0.417 0.000 2.075 68 F HA -0.060 4.473 4.527 0.010 0.000 0.297 68 F C 2.109 177.727 175.800 -0.303 0.000 1.113 68 F CA 0.429 58.000 58.000 -0.715 0.000 1.218 68 F CB -1.081 37.263 39.000 -1.093 0.000 0.984 68 F HN -0.046 nan 8.300 nan 0.000 0.472 69 L N 0.111 121.359 121.223 0.041 0.000 2.131 69 L HA -0.082 4.265 4.340 0.012 0.000 0.210 69 L C 2.703 179.625 176.870 0.087 0.000 1.092 69 L CA 1.794 56.697 54.840 0.104 0.000 0.759 69 L CB -1.766 40.351 42.059 0.097 0.000 0.903 69 L HN 0.200 nan 8.230 nan 0.000 0.435 70 G N -1.925 106.910 108.800 0.060 0.000 2.402 70 G HA2 -0.225 3.742 3.960 0.012 0.000 0.216 70 G HA3 -0.225 3.742 3.960 0.012 0.000 0.216 70 G C 1.724 176.670 174.900 0.077 0.000 1.162 70 G CA 0.879 46.029 45.100 0.083 0.000 0.777 70 G HN 0.432 nan 8.290 nan 0.000 0.539 71 C N 0.388 119.729 119.300 0.068 0.000 2.432 71 C HA -0.048 4.419 4.460 0.012 0.000 0.277 71 C C 3.267 178.314 174.990 0.095 0.000 1.249 71 C CA 1.286 60.353 59.018 0.081 0.000 1.725 71 C CB -0.840 26.990 27.740 0.150 0.000 2.028 71 C HN 0.417 nan 8.230 nan 0.000 0.477 72 V N -0.440 119.497 119.914 0.038 0.000 2.667 72 V HA -0.106 4.022 4.120 0.012 0.000 0.252 72 V C 2.100 178.217 176.094 0.038 0.000 1.065 72 V CA 1.837 64.091 62.300 -0.077 0.000 1.083 72 V CB -0.829 30.742 31.823 -0.420 0.000 0.692 72 V HN 0.515 nan 8.190 nan 0.000 0.468 73 K N 1.161 121.617 120.400 0.093 0.000 2.211 73 K HA 0.149 4.476 4.320 0.012 0.000 0.203 73 K C 2.032 178.716 176.600 0.141 0.000 1.050 73 K CA 1.320 57.684 56.287 0.127 0.000 0.945 73 K CB -0.297 32.285 32.500 0.137 0.000 0.732 73 K HN 0.615 nan 8.250 nan 0.000 0.451 74 A N -0.063 122.841 122.820 0.140 0.000 2.275 74 A HA 0.259 4.587 4.320 0.012 0.000 0.212 74 A C 1.282 178.955 177.584 0.148 0.000 1.201 74 A CA 0.661 52.791 52.037 0.155 0.000 0.843 74 A CB -0.059 19.030 19.000 0.150 0.000 0.873 74 A HN 0.372 nan 8.150 nan 0.000 0.492 75 G N -1.200 107.657 108.800 0.095 0.000 2.175 75 G HA2 -0.231 3.737 3.960 0.012 0.000 0.244 75 G HA3 -0.231 3.737 3.960 0.012 0.000 0.244 75 G C -0.025 174.797 174.900 -0.130 0.000 0.982 75 G CA 0.413 45.494 45.100 -0.031 0.000 0.641 75 G HN 0.712 nan 8.290 nan 0.000 0.527 76 H N 0.744 119.776 119.070 -0.065 0.000 2.467 76 H HA 0.728 5.292 4.556 0.012 0.000 0.331 76 H C 0.720 176.006 175.328 -0.070 0.000 1.120 76 H CA 0.388 56.395 56.048 -0.069 0.000 1.270 76 H CB 1.545 31.263 29.762 -0.072 0.000 1.466 76 H HN 0.552 nan 8.280 nan 0.000 0.504 77 A N 2.502 125.339 122.820 0.027 0.000 2.304 77 A HA 0.477 4.804 4.320 0.012 0.000 0.271 77 A C -0.922 176.691 177.584 0.048 0.000 1.091 77 A CA -0.532 51.468 52.037 -0.061 0.000 0.812 77 A CB -0.062 18.873 19.000 -0.108 0.000 1.056 77 A HN 0.765 nan 8.150 nan 0.000 0.489 78 Y N -1.210 119.088 120.300 -0.003 0.000 2.509 78 Y HA 0.787 5.344 4.550 0.011 0.000 0.341 78 Y C -0.778 175.164 175.900 0.071 0.000 1.038 78 Y CA -1.584 56.545 58.100 0.048 0.000 1.089 78 Y CB 1.142 39.644 38.460 0.071 0.000 1.241 78 Y HN 0.380 nan 8.280 nan 0.000 0.468 79 I N 4.626 125.370 120.570 0.291 0.000 2.437 79 I HA 0.303 4.481 4.170 0.012 0.000 0.279 79 I C -2.604 173.726 176.117 0.355 0.000 1.028 79 I CA -2.343 59.111 61.300 0.258 0.000 1.142 79 I CB 1.800 39.964 38.000 0.274 0.000 1.266 79 I HN 0.411 nan 8.210 nan 0.000 0.461 80 P HA 0.111 nan 4.420 nan 0.000 0.276 80 P C -0.591 176.909 177.300 0.333 0.000 1.243 80 P CA -0.038 63.312 63.100 0.417 0.000 0.768 80 P CB 1.530 33.447 31.700 0.361 0.000 0.856 81 V N 4.086 124.190 119.914 0.317 0.000 2.349 81 V HA 0.178 4.306 4.120 0.012 0.000 0.284 81 V C 0.305 176.502 176.094 0.173 0.000 1.014 81 V CA -0.473 61.984 62.300 0.261 0.000 0.826 81 V CB 1.156 33.172 31.823 0.321 0.000 1.009 81 V HN 0.480 nan 8.190 nan 0.000 0.431 82 D N 2.778 123.249 120.400 0.118 0.000 2.339 82 D HA 0.294 4.941 4.640 0.012 0.000 0.245 82 D C 1.204 177.447 176.300 -0.094 0.000 1.115 82 D CA -0.240 53.766 54.000 0.010 0.000 0.917 82 D CB 1.330 42.162 40.800 0.055 0.000 1.192 82 D HN 0.400 nan 8.370 nan 0.000 0.428 83 L N 1.656 122.727 121.223 -0.253 0.000 2.261 83 L HA -0.138 4.209 4.340 0.012 0.000 0.216 83 L C 2.057 178.862 176.870 -0.109 0.000 1.114 83 L CA 0.643 55.319 54.840 -0.272 0.000 0.777 83 L CB -0.321 41.538 42.059 -0.333 0.000 0.910 83 L HN 0.374 nan 8.230 nan 0.000 0.440 84 S N -0.467 115.169 115.700 -0.106 0.000 2.522 84 S HA 0.127 4.605 4.470 0.012 0.000 0.227 84 S C 0.975 175.570 174.600 -0.009 0.000 0.986 84 S CA 0.118 58.278 58.200 -0.066 0.000 0.929 84 S CB -0.184 62.969 63.200 -0.078 0.000 0.769 84 S HN 0.195 nan 8.310 nan 0.000 0.529 85 I N 3.262 123.847 120.570 0.026 0.000 2.517 85 I HA 0.121 4.298 4.170 0.012 0.000 0.285 85 I C -2.356 173.790 176.117 0.048 0.000 1.106 85 I CA -2.112 59.215 61.300 0.046 0.000 1.402 85 I CB 0.323 38.367 38.000 0.073 0.000 1.399 85 I HN -0.082 nan 8.210 nan 0.000 0.535 86 P HA -0.067 nan 4.420 nan 0.000 0.264 86 P C 0.546 177.858 177.300 0.020 0.000 1.183 86 P CA 0.131 63.243 63.100 0.021 0.000 0.763 86 P CB 0.820 32.527 31.700 0.011 0.000 0.807 87 A N 4.611 127.443 122.820 0.019 0.000 1.927 87 A HA -0.283 4.044 4.320 0.012 0.000 0.220 87 A C 1.886 179.461 177.584 -0.015 0.000 1.185 87 A CA 2.289 54.328 52.037 0.003 0.000 0.639 87 A CB -1.251 17.748 19.000 -0.002 0.000 0.820 87 A HN 0.712 nan 8.150 nan 0.000 0.451 88 D N -0.719 119.674 120.400 -0.012 0.000 2.104 88 D HA -0.259 4.388 4.640 0.012 0.000 0.194 88 D C 2.049 178.331 176.300 -0.030 0.000 0.994 88 D CA 1.549 55.538 54.000 -0.019 0.000 0.830 88 D CB -0.603 40.190 40.800 -0.011 0.000 0.959 88 D HN 0.555 nan 8.370 nan 0.000 0.452 89 R N 0.690 121.174 120.500 -0.027 0.000 2.115 89 R HA -0.056 4.291 4.340 0.012 0.000 0.230 89 R C 2.420 178.670 176.300 -0.083 0.000 1.111 89 R CA 0.646 56.718 56.100 -0.048 0.000 0.976 89 R CB -0.005 30.279 30.300 -0.028 0.000 0.870 89 R HN 0.095 nan 8.270 nan 0.000 0.445 90 V N 1.097 120.979 119.914 -0.054 0.000 2.427 90 V HA -0.236 3.892 4.120 0.012 0.000 0.248 90 V C 2.208 178.249 176.094 -0.088 0.000 1.051 90 V CA 1.716 63.978 62.300 -0.063 0.000 1.048 90 V CB -0.393 31.416 31.823 -0.024 0.000 0.666 90 V HN 0.427 nan 8.190 nan 0.000 0.456 91 Q N -0.365 119.392 119.800 -0.072 0.000 2.079 91 Q HA -0.219 4.128 4.340 0.012 0.000 0.200 91 Q C 2.438 178.397 176.000 -0.069 0.000 0.974 91 Q CA 1.438 57.202 55.803 -0.065 0.000 0.840 91 Q CB -0.270 28.439 28.738 -0.048 0.000 0.898 91 Q HN 0.399 nan 8.270 nan 0.000 0.430 92 R N 1.521 121.975 120.500 -0.078 0.000 2.080 92 R HA -0.113 4.234 4.340 0.012 0.000 0.236 92 R C 1.909 178.132 176.300 -0.129 0.000 1.137 92 R CA 1.566 57.618 56.100 -0.081 0.000 0.943 92 R CB -0.669 29.585 30.300 -0.077 0.000 0.846 92 R HN 0.266 nan 8.270 nan 0.000 0.431 93 I N 0.373 120.800 120.570 -0.238 0.000 2.264 93 I HA -0.293 3.884 4.170 0.012 0.000 0.248 93 I C 2.287 178.306 176.117 -0.163 0.000 1.111 93 I CA 1.365 62.425 61.300 -0.400 0.000 1.382 93 I CB -0.497 37.164 38.000 -0.563 0.000 1.060 93 I HN 0.323 nan 8.210 nan 0.000 0.418 94 A N 0.652 123.411 122.820 -0.102 0.000 1.883 94 A HA -0.232 4.095 4.320 0.012 0.000 0.217 94 A C 2.216 179.790 177.584 -0.017 0.000 1.186 94 A CA 1.912 53.922 52.037 -0.045 0.000 0.624 94 A CB -0.503 18.469 19.000 -0.047 0.000 0.822 94 A HN 0.484 nan 8.150 nan 0.000 0.444 95 E N -0.837 119.351 120.200 -0.021 0.000 2.140 95 E HA -0.107 4.251 4.350 0.012 0.000 0.191 95 E C 1.987 178.597 176.600 0.017 0.000 0.973 95 E CA 0.392 56.792 56.400 -0.000 0.000 0.829 95 E CB -0.230 29.467 29.700 -0.005 0.000 0.781 95 E HN 0.612 nan 8.360 nan 0.000 0.466 96 N N 1.820 120.527 118.700 0.013 0.000 2.021 96 N HA -0.135 4.612 4.740 0.012 0.000 0.198 96 N C 0.920 176.488 175.510 0.096 0.000 1.041 96 N CA 1.613 54.697 53.050 0.057 0.000 0.862 96 N CB -0.100 38.428 38.487 0.067 0.000 1.048 96 N HN 0.105 nan 8.380 nan 0.000 0.427 97 S N -1.799 113.973 115.700 0.119 0.000 2.634 97 S HA 0.443 4.920 4.470 0.012 0.000 0.261 97 S C 1.076 175.720 174.600 0.075 0.000 1.271 97 S CA -0.172 58.109 58.200 0.135 0.000 0.985 97 S CB 1.222 64.534 63.200 0.186 0.000 0.968 97 S HN 0.311 nan 8.310 nan 0.000 0.568 98 G N -0.608 108.229 108.800 0.062 0.000 3.371 98 G HA2 0.486 4.454 3.960 0.012 0.000 0.248 98 G HA3 0.486 4.454 3.960 0.012 0.000 0.248 98 G C 0.440 175.366 174.900 0.045 0.000 1.161 98 G CA -0.070 45.057 45.100 0.045 0.000 0.796 98 G HN 1.147 nan 8.290 nan 0.000 0.539 99 A N 0.304 123.155 122.820 0.051 0.000 2.587 99 A HA 0.335 4.663 4.320 0.012 0.000 0.235 99 A C 1.065 178.670 177.584 0.035 0.000 1.044 99 A CA 0.481 52.544 52.037 0.042 0.000 0.754 99 A CB 0.329 19.359 19.000 0.050 0.000 0.968 99 A HN 0.393 nan 8.150 nan 0.000 0.509 100 K N 0.368 120.782 120.400 0.022 0.000 2.440 100 K HA 0.294 4.622 4.320 0.012 0.000 0.207 100 K C -0.623 176.007 176.600 0.050 0.000 1.112 100 K CA -0.032 56.289 56.287 0.058 0.000 1.036 100 K CB 0.544 33.119 32.500 0.125 0.000 0.935 100 K HN 0.557 nan 8.250 nan 0.000 0.564 101 L N 0.750 121.960 121.223 -0.022 0.000 2.409 101 L HA 0.553 4.901 4.340 0.012 0.000 0.262 101 L C -2.059 174.815 176.870 0.006 0.000 0.992 101 L CA -0.820 54.012 54.840 -0.013 0.000 0.817 101 L CB 2.046 44.018 42.059 -0.145 0.000 1.350 101 L HN -0.031 nan 8.230 nan 0.000 0.411 102 L N 5.005 126.244 121.223 0.027 0.000 2.406 102 L HA 0.609 4.956 4.340 0.012 0.000 0.272 102 L C -1.757 175.131 176.870 0.029 0.000 0.980 102 L CA -0.470 54.389 54.840 0.032 0.000 0.831 102 L CB 1.556 43.618 42.059 0.004 0.000 1.253 102 L HN 0.635 nan 8.230 nan 0.000 0.406 103 L N 4.051 125.298 121.223 0.040 0.000 2.295 103 L HA 0.529 4.876 4.340 0.012 0.000 0.285 103 L C -0.005 176.891 176.870 0.043 0.000 1.035 103 L CA -0.262 54.580 54.840 0.003 0.000 0.806 103 L CB 1.753 43.795 42.059 -0.027 0.000 1.214 103 L HN 0.592 nan 8.230 nan 0.000 0.426 104 S N 1.345 117.062 115.700 0.029 0.000 2.502 104 S HA 0.630 5.107 4.470 0.012 0.000 0.304 104 S C 0.613 175.229 174.600 0.027 0.000 1.097 104 S CA -0.059 58.193 58.200 0.088 0.000 1.045 104 S CB 1.858 65.149 63.200 0.152 0.000 1.019 104 S HN 0.703 nan 8.310 nan 0.000 0.481 105 A N 3.919 126.739 122.820 -0.000 0.000 1.825 105 A HA 0.144 4.471 4.320 0.012 0.000 0.214 105 A C 1.613 179.195 177.584 -0.004 0.000 1.206 105 A CA 1.850 53.864 52.037 -0.039 0.000 0.609 105 A CB -1.312 17.618 19.000 -0.117 0.000 0.851 105 A HN 0.765 nan 8.150 nan 0.000 0.445 106 T N -1.814 112.740 114.554 -0.000 0.000 2.946 106 T HA 0.562 4.919 4.350 0.012 0.000 0.295 106 T C 0.315 175.057 174.700 0.071 0.000 1.143 106 T CA -0.001 62.115 62.100 0.027 0.000 0.944 106 T CB 0.396 69.267 68.868 0.005 0.000 1.800 106 T HN 0.783 nan 8.240 nan 0.000 0.590 107 A N 0.850 123.715 122.820 0.075 0.000 2.401 107 A HA 0.505 4.833 4.320 0.012 0.000 0.259 107 A C 0.027 177.709 177.584 0.162 0.000 1.103 107 A CA -0.428 51.660 52.037 0.085 0.000 0.789 107 A CB 0.134 19.169 19.000 0.059 0.000 1.035 107 A HN 0.769 nan 8.150 nan 0.000 0.491 108 V N 4.077 124.060 119.914 0.116 0.000 2.339 108 V HA 0.247 4.375 4.120 0.012 0.000 0.261 108 V C 1.211 177.302 176.094 -0.005 0.000 1.058 108 V CA 0.746 63.080 62.300 0.058 0.000 0.897 108 V CB 0.289 32.025 31.823 -0.146 0.000 1.052 108 V HN 1.131 nan 8.190 nan 0.000 0.480 109 T N 5.301 119.897 114.554 0.070 0.000 2.770 109 T HA -0.023 4.334 4.350 0.012 0.000 0.263 109 T C 0.865 175.553 174.700 -0.021 0.000 1.039 109 T CA 1.301 63.422 62.100 0.035 0.000 1.142 109 T CB -0.091 68.824 68.868 0.078 0.000 0.868 109 T HN 0.510 nan 8.240 nan 0.000 0.435 110 V N 3.473 123.353 119.914 -0.058 0.000 2.678 110 V HA -0.017 4.110 4.120 0.012 0.000 0.304 110 V C 0.919 176.962 176.094 -0.085 0.000 1.086 110 V CA 0.457 62.710 62.300 -0.078 0.000 1.246 110 V CB -0.120 31.625 31.823 -0.130 0.000 0.861 110 V HN 0.526 nan 8.190 nan 0.000 0.491 111 T N 5.502 120.025 114.554 -0.051 0.000 2.765 111 T HA -0.025 4.332 4.350 0.012 0.000 0.275 111 T C 0.395 175.061 174.700 -0.056 0.000 1.007 111 T CA 0.193 62.267 62.100 -0.043 0.000 1.175 111 T CB -0.563 68.288 68.868 -0.029 0.000 0.993 111 T HN 1.087 nan 8.240 nan 0.000 0.510 112 D N 3.228 123.598 120.400 -0.051 0.000 3.587 112 D HA -0.101 4.546 4.640 0.012 0.000 0.190 112 D C 0.020 176.290 176.300 -0.050 0.000 1.039 112 D CA 0.153 54.123 54.000 -0.050 0.000 0.710 112 D CB 0.210 40.991 40.800 -0.031 0.000 1.146 112 D HN 0.073 nan 8.370 nan 0.000 0.552 113 L N 2.976 124.163 121.223 -0.059 0.000 2.400 113 L HA 0.453 4.800 4.340 0.012 0.000 0.264 113 L C -1.553 175.299 176.870 -0.029 0.000 1.061 113 L CA -2.230 52.579 54.840 -0.052 0.000 0.799 113 L CB 0.040 42.057 42.059 -0.071 0.000 1.240 113 L HN 0.528 nan 8.230 nan 0.000 0.461 114 P HA 0.181 nan 4.420 nan 0.000 0.214 114 P C -0.723 176.581 177.300 0.006 0.000 1.807 114 P CA 0.096 63.193 63.100 -0.005 0.000 0.921 114 P CB 0.134 31.832 31.700 -0.003 0.000 1.835 115 V N -2.565 117.353 119.914 0.006 0.000 3.188 115 V HA 0.535 4.662 4.120 0.012 0.000 0.305 115 V C -0.444 175.670 176.094 0.033 0.000 1.232 115 V CA -1.689 60.626 62.300 0.024 0.000 1.043 115 V CB 2.559 34.391 31.823 0.015 0.000 1.068 115 V HN 0.048 nan 8.190 nan 0.000 0.439 116 R N 1.785 122.325 120.500 0.068 0.000 2.316 116 R HA 0.550 4.897 4.340 0.012 0.000 0.314 116 R C -0.895 175.446 176.300 0.069 0.000 1.069 116 R CA -0.345 55.807 56.100 0.087 0.000 0.959 116 R CB 0.384 30.781 30.300 0.162 0.000 0.987 116 R HN 0.815 nan 8.270 nan 0.000 0.446 117 I N 5.756 126.351 120.570 0.040 0.000 2.307 117 I HA 0.167 4.344 4.170 0.012 0.000 0.289 117 I C -0.504 175.620 176.117 0.012 0.000 1.021 117 I CA -0.799 60.509 61.300 0.013 0.000 1.224 117 I CB 1.739 39.727 38.000 -0.020 0.000 1.376 117 I HN 0.314 nan 8.210 nan 0.000 0.470 118 V N 6.251 126.164 119.914 -0.001 0.000 2.350 118 V HA 0.464 4.591 4.120 0.012 0.000 0.276 118 V C 0.203 176.250 176.094 -0.077 0.000 1.028 118 V CA -0.138 62.125 62.300 -0.062 0.000 0.860 118 V CB 1.327 33.062 31.823 -0.147 0.000 0.990 118 V HN 0.894 nan 8.190 nan 0.000 0.453 119 S N 2.425 118.083 115.700 -0.069 0.000 2.685 119 S HA 0.679 5.156 4.470 0.012 0.000 0.282 119 S C 0.233 174.805 174.600 -0.047 0.000 1.159 119 S CA -0.299 57.875 58.200 -0.043 0.000 0.833 119 S CB 2.006 65.204 63.200 -0.003 0.000 1.151 119 S HN 0.743 nan 8.310 nan 0.000 0.485 120 E N 0.484 120.674 120.200 -0.018 0.000 3.566 120 E HA -0.377 3.980 4.350 0.012 0.000 0.485 120 E C 0.635 177.221 176.600 -0.024 0.000 1.666 120 E CA 2.192 58.588 56.400 -0.007 0.000 1.181 120 E CB -1.374 28.328 29.700 0.003 0.000 1.166 120 E HN 0.769 nan 8.360 nan 0.000 0.391 121 D N 0.281 120.665 120.400 -0.028 0.000 2.097 121 D HA -0.086 4.561 4.640 0.012 0.000 0.195 121 D C 1.674 177.929 176.300 -0.075 0.000 0.989 121 D CA 1.153 55.130 54.000 -0.038 0.000 0.827 121 D CB -0.511 40.270 40.800 -0.033 0.000 0.966 121 D HN 0.217 nan 8.370 nan 0.000 0.456 122 N N 0.431 119.075 118.700 -0.095 0.000 2.060 122 N HA -0.179 4.568 4.740 0.012 0.000 0.195 122 N C 1.912 177.254 175.510 -0.281 0.000 1.028 122 N CA 0.597 53.554 53.050 -0.155 0.000 0.861 122 N CB -0.515 37.886 38.487 -0.144 0.000 1.029 122 N HN 0.180 nan 8.380 nan 0.000 0.428 123 L N 1.794 122.846 121.223 -0.285 0.000 2.046 123 L HA -0.101 4.247 4.340 0.012 0.000 0.208 123 L C 2.095 178.685 176.870 -0.467 0.000 1.077 123 L CA 1.684 56.248 54.840 -0.461 0.000 0.747 123 L CB -0.333 41.558 42.059 -0.279 0.000 0.896 123 L HN 0.039 nan 8.230 nan 0.000 0.432 124 K N -0.659 119.670 120.400 -0.119 0.000 2.097 124 K HA -0.170 4.157 4.320 0.012 0.000 0.206 124 K C 1.728 178.354 176.600 0.043 0.000 1.049 124 K CA 1.496 57.834 56.287 0.085 0.000 0.933 124 K CB -0.226 32.325 32.500 0.085 0.000 0.717 124 K HN 0.388 nan 8.250 nan 0.000 0.442 125 D N 0.885 121.257 120.400 -0.047 0.000 2.144 125 D HA -0.128 4.520 4.640 0.012 0.000 0.199 125 D C 1.878 178.197 176.300 0.031 0.000 0.984 125 D CA 0.967 54.990 54.000 0.038 0.000 0.834 125 D CB -0.118 40.680 40.800 -0.003 0.000 0.955 125 D HN 0.207 nan 8.370 nan 0.000 0.465 126 I N 0.218 120.631 120.570 -0.261 0.000 2.179 126 I HA -0.272 3.905 4.170 0.012 0.000 0.242 126 I C 2.231 178.253 176.117 -0.158 0.000 1.088 126 I CA 0.984 62.056 61.300 -0.380 0.000 1.357 126 I CB -0.355 37.074 38.000 -0.952 0.000 1.051 126 I HN -0.079 nan 8.210 nan 0.000 0.409 127 F N 0.056 120.000 119.950 -0.010 0.000 2.126 127 F HA -0.291 4.242 4.527 0.011 0.000 0.299 127 F C 2.397 178.243 175.800 0.077 0.000 1.096 127 F CA 1.498 59.515 58.000 0.028 0.000 1.255 127 F CB -0.569 38.438 39.000 0.011 0.000 0.997 127 F HN 0.023 nan 8.300 nan 0.000 0.479 128 F N 0.832 120.874 119.950 0.153 0.000 2.074 128 F HA -0.179 4.355 4.527 0.012 0.000 0.293 128 F C 2.481 178.315 175.800 0.057 0.000 1.116 128 F CA 2.020 60.072 58.000 0.087 0.000 1.212 128 F CB -0.972 38.060 39.000 0.053 0.000 0.998 128 F HN -0.238 nan 8.300 nan 0.000 0.471 129 T N -0.890 113.658 114.554 -0.010 0.000 2.699 129 T HA -0.265 4.092 4.350 0.012 0.000 0.268 129 T C 0.990 175.539 174.700 -0.253 0.000 1.036 129 T CA 2.165 64.183 62.100 -0.136 0.000 1.147 129 T CB -0.551 68.393 68.868 0.127 0.000 0.862 129 T HN 0.377 nan 8.240 nan 0.000 0.446 130 H N 0.293 119.312 119.070 -0.085 0.000 2.507 130 H HA 0.361 4.924 4.556 0.012 0.000 0.294 130 H C 0.454 175.718 175.328 -0.107 0.000 1.064 130 H CA -0.267 55.727 56.048 -0.089 0.000 1.138 130 H CB 0.092 29.871 29.762 0.028 0.000 1.515 130 H HN 0.196 nan 8.280 nan 0.000 0.547 131 K N 0.394 120.757 120.400 -0.061 0.000 2.448 131 K HA 0.139 4.467 4.320 0.012 0.000 0.278 131 K C 1.011 177.567 176.600 -0.074 0.000 1.009 131 K CA 1.024 57.285 56.287 -0.042 0.000 0.995 131 K CB 0.178 32.625 32.500 -0.087 0.000 0.917 131 K HN 0.527 nan 8.250 nan 0.000 0.481 132 G N 2.869 111.652 108.800 -0.028 0.000 2.299 132 G HA2 -0.256 3.711 3.960 0.012 0.000 0.237 132 G HA3 -0.256 3.711 3.960 0.012 0.000 0.237 132 G C -0.049 174.829 174.900 -0.037 0.000 1.027 132 G CA 0.005 45.085 45.100 -0.034 0.000 0.619 132 G HN 0.705 nan 8.290 nan 0.000 0.513 133 N N 1.747 120.395 118.700 -0.088 0.000 2.444 133 N HA 0.484 5.231 4.740 0.012 0.000 0.255 133 N C 0.386 175.918 175.510 0.037 0.000 1.255 133 N CA 1.268 54.228 53.050 -0.150 0.000 0.933 133 N CB 1.006 39.114 38.487 -0.631 0.000 1.143 133 N HN 0.765 nan 8.380 nan 0.000 0.453 134 T N -2.517 112.139 114.554 0.170 0.000 2.900 134 T HA 0.533 4.890 4.350 0.012 0.000 0.295 134 T C -2.815 172.066 174.700 0.301 0.000 1.044 134 T CA -1.634 60.591 62.100 0.207 0.000 0.995 134 T CB 2.321 71.268 68.868 0.130 0.000 1.072 134 T HN 0.238 nan 8.240 nan 0.000 0.473 135 P HA 0.210 nan 4.420 nan 0.000 0.274 135 P C -0.581 176.800 177.300 0.135 0.000 1.246 135 P CA -0.626 62.587 63.100 0.188 0.000 0.795 135 P CB 0.623 32.429 31.700 0.177 0.000 1.006 136 N N 1.929 120.705 118.700 0.126 0.000 2.427 136 N HA 0.030 4.777 4.740 0.012 0.000 0.269 136 N C -1.501 173.979 175.510 -0.050 0.000 1.235 136 N CA -1.489 51.544 53.050 -0.027 0.000 0.934 136 N CB -0.055 38.271 38.487 -0.269 0.000 1.121 136 N HN 0.140 nan 8.380 nan 0.000 0.480 137 P HA -0.182 nan 4.420 nan 0.000 0.219 137 P C 0.588 177.864 177.300 -0.039 0.000 1.145 137 P CA 1.216 64.311 63.100 -0.007 0.000 0.813 137 P CB 0.286 31.982 31.700 -0.007 0.000 0.771 138 E N -2.062 118.061 120.200 -0.128 0.000 2.479 138 E HA -0.107 4.250 4.350 0.012 0.000 0.193 138 E C 1.067 177.596 176.600 -0.117 0.000 1.049 138 E CA 0.102 56.417 56.400 -0.142 0.000 0.870 138 E CB -0.066 29.523 29.700 -0.185 0.000 0.944 138 E HN 0.338 nan 8.360 nan 0.000 0.492 139 H N -0.255 118.811 119.070 -0.007 0.000 2.563 139 H HA 0.255 4.819 4.556 0.012 0.000 0.264 139 H C 0.333 175.658 175.328 -0.006 0.000 0.957 139 H CA 0.555 56.596 56.048 -0.010 0.000 1.173 139 H CB 0.078 29.843 29.762 0.005 0.000 1.420 139 H HN 0.120 nan 8.280 nan 0.000 0.551 140 A N 1.781 124.668 122.820 0.111 0.000 2.548 140 A HA 0.153 4.481 4.320 0.012 0.000 0.247 140 A C 0.799 178.402 177.584 0.031 0.000 1.067 140 A CA 0.057 52.145 52.037 0.085 0.000 0.757 140 A CB -0.069 18.985 19.000 0.090 0.000 0.996 140 A HN 0.173 nan 8.150 nan 0.000 0.504 141 V N 3.639 123.577 119.914 0.041 0.000 2.843 141 V HA 0.268 4.395 4.120 0.012 0.000 0.305 141 V C 0.350 176.417 176.094 -0.045 0.000 1.120 141 V CA 1.388 63.701 62.300 0.022 0.000 1.254 141 V CB -0.091 31.759 31.823 0.044 0.000 0.901 141 V HN 1.134 nan 8.190 nan 0.000 0.503 142 K N 4.508 124.818 120.400 -0.150 0.000 2.466 142 K HA 0.807 5.134 4.320 0.012 0.000 0.277 142 K C 0.785 177.250 176.600 -0.224 0.000 1.039 142 K CA -0.396 55.606 56.287 -0.475 0.000 0.904 142 K CB 1.023 33.292 32.500 -0.384 0.000 1.506 142 K HN 1.347 nan 8.250 nan 0.000 0.441 143 G N 1.246 109.899 108.800 -0.245 0.000 2.685 143 G HA2 -0.353 3.614 3.960 0.012 0.000 0.357 143 G HA3 -0.353 3.614 3.960 0.012 0.000 0.357 143 G C 0.167 175.108 174.900 0.069 0.000 1.272 143 G CA 1.101 46.197 45.100 -0.006 0.000 0.972 143 G HN 0.829 nan 8.290 nan 0.000 0.550 144 D N 2.443 122.848 120.400 0.007 0.000 2.319 144 D HA 0.139 4.787 4.640 0.012 0.000 0.230 144 D C 0.759 177.042 176.300 -0.027 0.000 1.094 144 D CA 0.367 54.360 54.000 -0.012 0.000 0.856 144 D CB 0.065 40.843 40.800 -0.038 0.000 0.915 144 D HN 0.616 nan 8.370 nan 0.000 0.517 145 E N 0.977 121.171 120.200 -0.009 0.000 2.354 145 E HA 0.118 4.476 4.350 0.012 0.000 0.269 145 E C 0.028 176.625 176.600 -0.005 0.000 1.036 145 E CA -0.210 56.175 56.400 -0.025 0.000 0.876 145 E CB 0.758 30.440 29.700 -0.030 0.000 1.009 145 E HN 0.083 nan 8.360 nan 0.000 0.416 146 N N 1.771 120.437 118.700 -0.057 0.000 2.412 146 N HA -0.075 4.672 4.740 0.012 0.000 0.258 146 N C -0.297 175.189 175.510 -0.041 0.000 1.236 146 N CA -0.069 52.928 53.050 -0.087 0.000 0.882 146 N CB 0.426 38.838 38.487 -0.126 0.000 1.066 146 N HN 0.437 nan 8.380 nan 0.000 0.465 147 F N 2.848 122.665 119.950 -0.222 0.000 2.399 147 F HA 0.181 4.715 4.527 0.011 0.000 0.282 147 F C 0.003 175.616 175.800 -0.313 0.000 1.027 147 F CA 0.368 58.268 58.000 -0.166 0.000 1.333 147 F CB 0.359 39.255 39.000 -0.173 0.000 1.132 147 F HN 0.528 nan 8.300 nan 0.000 0.590 148 Y N -0.794 119.346 120.300 -0.267 0.000 2.597 148 Y HA 0.658 5.217 4.550 0.015 0.000 0.340 148 Y C -1.463 174.210 175.900 -0.379 0.000 1.097 148 Y CA -2.126 55.572 58.100 -0.671 0.000 1.037 148 Y CB 0.876 38.681 38.460 -1.091 0.000 1.305 148 Y HN -0.142 nan 8.280 nan 0.000 0.463 149 I N 4.483 124.996 120.570 -0.096 0.000 2.448 149 I HA 0.393 4.570 4.170 0.012 0.000 0.281 149 I C -0.949 175.189 176.117 0.035 0.000 1.027 149 I CA -0.540 60.706 61.300 -0.090 0.000 1.111 149 I CB 1.456 39.385 38.000 -0.118 0.000 1.236 149 I HN 0.572 nan 8.210 nan 0.000 0.452 150 I N 5.824 126.439 120.570 0.074 0.000 2.377 150 I HA 0.321 4.499 4.170 0.012 0.000 0.293 150 I C -0.647 175.463 176.117 -0.010 0.000 0.987 150 I CA -0.668 60.706 61.300 0.124 0.000 1.185 150 I CB 1.422 39.530 38.000 0.180 0.000 1.341 150 I HN 0.369 nan 8.210 nan 0.000 0.455 151 Y N 3.612 123.982 120.300 0.117 0.000 2.307 151 Y HA 0.193 4.750 4.550 0.012 0.000 0.324 151 Y C 0.991 176.950 175.900 0.099 0.000 1.238 151 Y CA 0.108 58.267 58.100 0.099 0.000 1.280 151 Y CB 1.277 39.784 38.460 0.078 0.000 1.248 151 Y HN 0.401 nan 8.280 nan 0.000 0.508 152 T N 0.717 115.392 114.554 0.202 0.000 2.913 152 T HA 0.136 4.493 4.350 0.012 0.000 0.287 152 T C 1.260 176.043 174.700 0.138 0.000 1.008 152 T CA 0.022 62.207 62.100 0.142 0.000 1.067 152 T CB 0.504 69.419 68.868 0.078 0.000 0.996 152 T HN 0.889 nan 8.240 nan 0.000 0.513 153 S N 3.200 118.958 115.700 0.097 0.000 2.393 153 S HA 0.107 4.585 4.470 0.012 0.000 0.235 153 S C 1.339 175.976 174.600 0.061 0.000 1.061 153 S CA 0.991 59.233 58.200 0.070 0.000 1.129 153 S CB -1.441 61.788 63.200 0.049 0.000 1.011 153 S HN 1.881 nan 8.310 nan 0.000 0.436 160 K N 0.674 121.154 120.400 0.134 0.000 2.244 160 K HA 0.671 4.998 4.320 0.012 0.000 0.260 160 K C 0.410 176.941 176.600 -0.114 0.000 0.951 160 K CA -0.671 55.597 56.287 -0.031 0.000 0.826 160 K CB 2.624 34.840 32.500 -0.474 0.000 1.108 160 K HN 0.495 nan 8.250 nan 0.000 0.433 161 G N 1.970 110.553 108.800 -0.361 0.000 2.475 161 G HA2 0.282 4.249 3.960 0.012 0.000 0.322 161 G HA3 0.282 4.249 3.960 0.012 0.000 0.322 161 G C -0.163 174.567 174.900 -0.283 0.000 1.044 161 G CA -0.461 44.080 45.100 -0.931 0.000 1.047 161 G HN 0.348 nan 8.290 nan 0.000 0.436 162 V N 3.155 122.978 119.914 -0.152 0.000 2.529 162 V HA 0.047 4.174 4.120 0.012 0.000 0.292 162 V C 0.406 176.359 176.094 -0.235 0.000 1.028 162 V CA 0.149 62.392 62.300 -0.097 0.000 1.074 162 V CB 0.689 32.482 31.823 -0.050 0.000 0.958 162 V HN 0.731 nan 8.190 nan 0.000 0.481 163 Q N 5.131 124.757 119.800 -0.291 0.000 2.360 163 Q HA 0.485 4.833 4.340 0.012 0.000 0.254 163 Q C -0.903 174.865 176.000 -0.388 0.000 0.975 163 Q CA -0.498 55.114 55.803 -0.318 0.000 0.912 163 Q CB 1.525 30.100 28.738 -0.271 0.000 1.212 163 Q HN 0.502 nan 8.270 nan 0.000 0.452 164 I N 3.008 123.258 120.570 -0.533 0.000 2.359 164 I HA 0.216 4.393 4.170 0.012 0.000 0.294 164 I C 0.929 176.772 176.117 -0.457 0.000 0.987 164 I CA -0.326 60.604 61.300 -0.617 0.000 1.225 164 I CB 1.218 38.529 38.000 -1.147 0.000 1.366 164 I HN 0.631 nan 8.210 nan 0.000 0.466 165 T N 2.548 116.927 114.554 -0.291 0.000 2.862 165 T HA 0.225 4.582 4.350 0.012 0.000 0.276 165 T C 1.138 175.790 174.700 -0.079 0.000 0.974 165 T CA -0.262 61.762 62.100 -0.127 0.000 0.966 165 T CB 1.119 69.940 68.868 -0.079 0.000 1.072 165 T HN 0.517 nan 8.240 nan 0.000 0.538 166 Y N 1.602 121.878 120.300 -0.041 0.000 2.128 166 Y HA -0.166 4.391 4.550 0.013 0.000 0.284 166 Y C 2.292 178.120 175.900 -0.121 0.000 1.154 166 Y CA 2.112 60.189 58.100 -0.039 0.000 1.149 166 Y CB -0.638 37.870 38.460 0.081 0.000 0.976 166 Y HN 0.602 nan 8.280 nan 0.000 0.505 167 N N -0.301 118.465 118.700 0.110 0.000 2.166 167 N HA -0.209 4.539 4.740 0.012 0.000 0.186 167 N C 1.956 177.401 175.510 -0.109 0.000 1.019 167 N CA 1.647 54.706 53.050 0.015 0.000 0.856 167 N CB -0.974 37.544 38.487 0.051 0.000 0.993 167 N HN 0.424 nan 8.380 nan 0.000 0.426 168 C N 0.525 119.743 119.300 -0.137 0.000 2.436 168 C HA -0.022 4.445 4.460 0.012 0.000 0.277 168 C C 2.753 177.646 174.990 -0.161 0.000 1.241 168 C CA 0.084 59.012 59.018 -0.150 0.000 1.721 168 C CB -1.167 26.453 27.740 -0.199 0.000 2.043 168 C HN 0.390 nan 8.230 nan 0.000 0.472 169 L N 0.813 121.861 121.223 -0.292 0.000 2.083 169 L HA -0.061 4.287 4.340 0.012 0.000 0.209 169 L C 2.381 179.084 176.870 -0.278 0.000 1.083 169 L CA 1.788 56.430 54.840 -0.330 0.000 0.752 169 L CB -0.662 40.968 42.059 -0.714 0.000 0.899 169 L HN 0.199 nan 8.230 nan 0.000 0.433 170 V N -1.224 118.453 119.914 -0.396 0.000 2.427 170 V HA -0.235 3.892 4.120 0.012 0.000 0.248 170 V C 2.736 178.746 176.094 -0.139 0.000 1.051 170 V CA 1.713 63.817 62.300 -0.327 0.000 1.048 170 V CB -0.398 31.180 31.823 -0.409 0.000 0.666 170 V HN 0.647 nan 8.190 nan 0.000 0.456 171 S N -0.598 115.049 115.700 -0.089 0.000 2.368 171 S HA -0.196 4.282 4.470 0.012 0.000 0.224 171 S C 1.924 176.548 174.600 0.040 0.000 1.029 171 S CA 1.843 60.025 58.200 -0.030 0.000 0.988 171 S CB -0.385 62.794 63.200 -0.036 0.000 0.838 171 S HN 0.609 nan 8.310 nan 0.000 0.462 172 F N 2.102 122.034 119.950 -0.031 0.000 2.084 172 F HA -0.038 4.497 4.527 0.013 0.000 0.296 172 F C 2.368 178.238 175.800 0.117 0.000 1.111 172 F CA 2.117 60.177 58.000 0.100 0.000 1.224 172 F CB -1.057 37.978 39.000 0.059 0.000 0.991 172 F HN 0.165 nan 8.300 nan 0.000 0.471 173 T N 1.007 115.470 114.554 -0.152 0.000 2.720 173 T HA -0.276 4.081 4.350 0.012 0.000 0.268 173 T C 1.949 176.500 174.700 -0.248 0.000 1.037 173 T CA 1.883 63.837 62.100 -0.245 0.000 1.144 173 T CB -0.458 68.392 68.868 -0.031 0.000 0.864 173 T HN 0.317 nan 8.240 nan 0.000 0.444 174 K N -0.349 119.966 120.400 -0.142 0.000 2.032 174 K HA -0.195 4.132 4.320 0.012 0.000 0.209 174 K C 2.204 178.730 176.600 -0.124 0.000 1.048 174 K CA 1.611 57.838 56.287 -0.100 0.000 0.927 174 K CB -0.326 32.145 32.500 -0.047 0.000 0.712 174 K HN 0.473 nan 8.250 nan 0.000 0.441 175 W N 1.269 122.360 121.300 -0.348 0.000 2.355 175 W HA -0.119 4.548 4.660 0.012 0.000 0.309 175 W C 1.984 178.103 176.519 -0.667 0.000 1.206 175 W CA 2.158 59.255 57.345 -0.413 0.000 1.284 175 W CB -0.734 28.506 29.460 -0.366 0.000 1.145 175 W HN 0.207 nan 8.180 nan 0.000 0.502 176 A N 0.326 122.485 122.820 -1.103 0.000 1.873 176 A HA -0.241 4.086 4.320 0.012 0.000 0.218 176 A C 2.110 179.124 177.584 -0.949 0.000 1.193 176 A CA 3.051 54.121 52.037 -1.611 0.000 0.629 176 A CB -1.362 17.032 19.000 -1.009 0.000 0.826 176 A HN 0.223 nan 8.150 nan 0.000 0.447 177 V N -0.094 119.541 119.914 -0.465 0.000 2.287 177 V HA -0.307 3.821 4.120 0.012 0.000 0.248 177 V C 2.442 178.398 176.094 -0.230 0.000 1.053 177 V CA 2.453 64.624 62.300 -0.215 0.000 1.027 177 V CB -0.959 30.795 31.823 -0.116 0.000 0.646 177 V HN 0.645 nan 8.190 nan 0.000 0.447 178 E N 0.094 120.123 120.200 -0.285 0.000 2.007 178 E HA -0.235 4.122 4.350 0.012 0.000 0.194 178 E C 1.876 178.331 176.600 -0.241 0.000 0.999 178 E CA 1.712 57.989 56.400 -0.205 0.000 0.811 178 E CB -0.204 29.411 29.700 -0.140 0.000 0.762 178 E HN 0.553 nan 8.360 nan 0.000 0.450 179 D N -0.681 119.451 120.400 -0.447 0.000 2.363 179 D HA -0.047 4.601 4.640 0.012 0.000 0.220 179 D C 0.573 176.768 176.300 -0.175 0.000 0.994 179 D CA 0.420 54.215 54.000 -0.341 0.000 0.890 179 D CB 0.117 40.687 40.800 -0.384 0.000 0.906 179 D HN 0.097 nan 8.370 nan 0.000 0.530 180 F N 0.126 119.886 119.950 -0.316 0.000 2.732 180 F HA 0.192 4.727 4.527 0.013 0.000 0.303 180 F C 0.643 176.332 175.800 -0.186 0.000 1.110 180 F CA -0.689 57.153 58.000 -0.263 0.000 1.355 180 F CB -1.231 37.596 39.000 -0.289 0.000 1.081 180 F HN -0.190 nan 8.300 nan 0.000 0.565 181 N N 0.728 119.436 118.700 0.013 0.000 2.735 181 N HA -0.209 4.538 4.740 0.012 0.000 0.248 181 N C -0.528 174.968 175.510 -0.023 0.000 1.083 181 N CA 0.177 53.217 53.050 -0.016 0.000 0.703 181 N CB -1.058 37.413 38.487 -0.027 0.000 1.005 181 N HN 0.191 nan 8.380 nan 0.000 0.550 182 L N -0.400 120.823 121.223 -0.000 0.000 2.436 182 L HA 0.243 4.590 4.340 0.012 0.000 0.265 182 L C 1.275 178.153 176.870 0.013 0.000 1.168 182 L CA -0.337 54.513 54.840 0.015 0.000 0.815 182 L CB 0.809 42.935 42.059 0.112 0.000 1.109 182 L HN 0.203 nan 8.230 nan 0.000 0.462 183 Q N 0.692 120.499 119.800 0.012 0.000 3.081 183 Q HA 0.502 4.849 4.340 0.012 0.000 0.204 183 Q C -0.230 175.786 176.000 0.026 0.000 1.168 183 Q CA -0.142 55.670 55.803 0.015 0.000 0.349 183 Q CB 0.783 29.516 28.738 -0.008 0.000 5.722 183 Q HN 0.767 nan 8.270 nan 0.000 0.302 184 T N -4.251 110.302 114.554 -0.002 0.000 2.900 184 T HA 0.562 4.919 4.350 0.012 0.000 0.303 184 T C 0.495 175.128 174.700 -0.111 0.000 1.142 184 T CA -0.200 61.845 62.100 -0.093 0.000 1.007 184 T CB 1.656 70.513 68.868 -0.017 0.000 1.156 184 T HN 0.831 nan 8.240 nan 0.000 0.490 185 G N 1.303 109.963 108.800 -0.232 0.000 2.225 185 G HA2 -0.226 3.742 3.960 0.012 0.000 0.267 185 G HA3 -0.226 3.742 3.960 0.012 0.000 0.267 185 G C -0.110 174.782 174.900 -0.013 0.000 1.024 185 G CA 0.589 45.619 45.100 -0.117 0.000 0.784 185 G HN 0.992 nan 8.290 nan 0.000 0.507 186 Q N -1.219 118.607 119.800 0.043 0.000 2.221 186 Q HA 0.605 4.952 4.340 0.012 0.000 0.242 186 Q C 0.098 176.164 176.000 0.111 0.000 0.940 186 Q CA -0.858 54.950 55.803 0.007 0.000 0.896 186 Q CB 2.192 30.846 28.738 -0.140 0.000 1.226 186 Q HN 0.165 nan 8.270 nan 0.000 0.463 187 V N 2.302 122.214 119.914 -0.004 0.000 2.364 187 V HA 0.288 4.415 4.120 0.012 0.000 0.272 187 V C -0.699 175.398 176.094 0.005 0.000 1.036 187 V CA -0.311 62.039 62.300 0.083 0.000 0.880 187 V CB -0.044 31.790 31.823 0.018 0.000 0.991 187 V HN 0.534 nan 8.190 nan 0.000 0.460 188 F N 4.874 124.803 119.950 -0.036 0.000 2.410 188 F HA 0.503 5.036 4.527 0.010 0.000 0.349 188 F C 0.163 175.932 175.800 -0.052 0.000 1.117 188 F CA -0.700 57.266 58.000 -0.057 0.000 1.104 188 F CB 1.602 40.573 39.000 -0.049 0.000 1.122 188 F HN 0.387 nan 8.300 nan 0.000 0.483 189 L N 3.771 125.002 121.223 0.014 0.000 2.417 189 L HA 0.305 4.652 4.340 0.012 0.000 0.268 189 L C -0.591 176.226 176.870 -0.089 0.000 1.158 189 L CA 0.049 54.838 54.840 -0.086 0.000 0.819 189 L CB 0.770 42.603 42.059 -0.376 0.000 1.112 189 L HN 0.680 nan 8.230 nan 0.000 0.458 190 N N 2.213 120.848 118.700 -0.108 0.000 2.540 190 N HA 0.231 4.979 4.740 0.012 0.000 0.275 190 N C -0.092 175.274 175.510 -0.239 0.000 1.053 190 N CA -0.415 52.568 53.050 -0.112 0.000 0.876 190 N CB 0.928 39.424 38.487 0.015 0.000 1.284 190 N HN 0.765 nan 8.380 nan 0.000 0.518 191 Q N 3.207 122.796 119.800 -0.353 0.000 2.390 191 Q HA 0.314 4.661 4.340 0.012 0.000 0.216 191 Q C -0.278 175.529 176.000 -0.323 0.000 0.916 191 Q CA 0.203 55.702 55.803 -0.507 0.000 0.911 191 Q CB 0.259 28.401 28.738 -0.994 0.000 1.035 191 Q HN 0.608 nan 8.270 nan 0.000 0.541 192 A N 3.448 126.157 122.820 -0.184 0.000 2.450 192 A HA 0.443 4.770 4.320 0.012 0.000 0.255 192 A C -2.324 175.201 177.584 -0.100 0.000 1.096 192 A CA -1.049 50.990 52.037 0.003 0.000 0.778 192 A CB -0.080 18.991 19.000 0.120 0.000 1.031 192 A HN 0.180 nan 8.150 nan 0.000 0.494 193 P HA 0.077 nan 4.420 nan 0.000 0.270 193 P C 0.261 177.520 177.300 -0.068 0.000 1.223 193 P CA 0.085 63.062 63.100 -0.204 0.000 0.785 193 P CB 0.189 31.887 31.700 -0.003 0.000 0.923 194 F N -0.200 119.806 119.950 0.093 0.000 2.546 194 F HA -0.110 4.432 4.527 0.024 0.000 0.298 194 F C 1.921 177.788 175.800 0.113 0.000 1.120 194 F CA 0.590 58.660 58.000 0.116 0.000 1.456 194 F CB -0.390 38.754 39.000 0.240 0.000 1.088 194 F HN 0.267 nan 8.300 nan 0.000 0.572 195 S N -0.716 115.153 115.700 0.282 0.000 2.605 195 S HA 0.038 4.516 4.470 0.012 0.000 0.217 195 S C -0.067 174.700 174.600 0.278 0.000 0.958 195 S CA -0.289 58.059 58.200 0.247 0.000 0.919 195 S CB -0.532 62.795 63.200 0.212 0.000 0.780 195 S HN 0.180 nan 8.310 nan 0.000 0.507 196 F N 3.917 123.909 119.950 0.070 0.000 2.477 196 F HA 0.413 4.949 4.527 0.014 0.000 0.335 196 F C 0.474 176.288 175.800 0.022 0.000 1.130 196 F CA -2.386 55.639 58.000 0.043 0.000 0.948 196 F CB 1.598 40.613 39.000 0.025 0.000 1.154 196 F HN 0.067 nan 8.300 nan 0.000 0.439 197 D N 4.320 124.644 120.400 -0.128 0.000 2.351 197 D HA -0.210 4.437 4.640 0.012 0.000 0.216 197 D C 1.799 177.809 176.300 -0.482 0.000 0.968 197 D CA 0.860 54.688 54.000 -0.287 0.000 0.899 197 D CB -0.363 40.338 40.800 -0.165 0.000 0.907 197 D HN 0.529 nan 8.370 nan 0.000 0.514 198 L N 1.368 122.006 121.223 -0.975 0.000 2.187 198 L HA -0.154 4.193 4.340 0.012 0.000 0.213 198 L C 2.107 178.792 176.870 -0.309 0.000 1.100 198 L CA 1.976 56.392 54.840 -0.706 0.000 0.765 198 L CB -0.983 40.483 42.059 -0.988 0.000 0.904 198 L HN 0.201 nan 8.230 nan 0.000 0.437 199 S N -2.204 113.365 115.700 -0.219 0.000 2.399 199 S HA -0.140 4.337 4.470 0.012 0.000 0.231 199 S C 1.921 176.548 174.600 0.044 0.000 1.022 199 S CA 1.148 59.354 58.200 0.011 0.000 0.983 199 S CB -1.186 62.146 63.200 0.221 0.000 0.803 199 S HN 0.265 nan 8.310 nan 0.000 0.480 200 V N 2.110 122.007 119.914 -0.028 0.000 2.469 200 V HA -0.176 3.952 4.120 0.012 0.000 0.251 200 V C 2.540 178.760 176.094 0.211 0.000 1.064 200 V CA 2.152 64.492 62.300 0.067 0.000 1.066 200 V CB -0.847 30.896 31.823 -0.134 0.000 0.667 200 V HN 0.605 nan 8.190 nan 0.000 0.461 201 M N 1.260 120.958 119.600 0.162 0.000 2.279 201 M HA -0.216 4.271 4.480 0.012 0.000 0.264 201 M C 1.654 178.139 176.300 0.309 0.000 1.062 201 M CA 2.511 58.065 55.300 0.424 0.000 1.099 201 M CB -0.214 32.566 32.600 0.300 0.000 1.394 201 M HN 0.692 nan 8.290 nan 0.000 0.426 202 D N -1.075 119.430 120.400 0.176 0.000 2.431 202 D HA 0.033 4.680 4.640 0.012 0.000 0.227 202 D C 1.626 177.867 176.300 -0.098 0.000 1.030 202 D CA 0.265 54.346 54.000 0.134 0.000 0.897 202 D CB -0.442 40.475 40.800 0.195 0.000 1.058 202 D HN 0.414 nan 8.370 nan 0.000 0.500 203 I N -0.061 120.471 120.570 -0.063 0.000 2.099 203 I HA -0.295 3.882 4.170 0.012 0.000 0.239 203 I C 1.857 177.715 176.117 -0.432 0.000 1.066 203 I CA 1.390 62.532 61.300 -0.263 0.000 1.324 203 I CB -0.378 37.403 38.000 -0.365 0.000 1.037 203 I HN 0.004 nan 8.210 nan 0.000 0.401 204 Y N -0.142 120.149 120.300 -0.015 0.000 2.243 204 Y HA -0.052 4.505 4.550 0.012 0.000 0.293 204 Y C -0.330 175.518 175.900 -0.087 0.000 1.124 204 Y CA 0.831 58.922 58.100 -0.015 0.000 1.159 204 Y CB -1.943 36.541 38.460 0.041 0.000 1.008 204 Y HN 0.164 nan 8.280 nan 0.000 0.527 205 P HA -0.188 nan 4.420 nan 0.000 0.217 205 P C 1.849 178.917 177.300 -0.387 0.000 1.150 205 P CA 2.134 65.182 63.100 -0.088 0.000 0.832 205 P CB 0.026 31.757 31.700 0.052 0.000 0.787 206 S N -0.955 114.222 115.700 -0.870 0.000 2.345 206 S HA -0.119 4.359 4.470 0.012 0.000 0.220 206 S C 1.854 176.171 174.600 -0.471 0.000 1.031 206 S CA 1.090 58.548 58.200 -1.235 0.000 0.996 206 S CB -1.093 61.306 63.200 -1.334 0.000 0.882 206 S HN -0.039 nan 8.310 nan 0.000 0.445 207 L N 1.784 122.846 121.223 -0.268 0.000 2.042 207 L HA -0.073 4.275 4.340 0.012 0.000 0.210 207 L C 2.589 179.463 176.870 0.007 0.000 1.076 207 L CA 1.608 56.439 54.840 -0.016 0.000 0.749 207 L CB -0.750 41.305 42.059 -0.008 0.000 0.893 207 L HN 0.469 nan 8.230 nan 0.000 0.432 208 V N -3.682 116.237 119.914 0.008 0.000 3.141 208 V HA -0.077 4.050 4.120 0.012 0.000 0.265 208 V C 1.856 177.999 176.094 0.082 0.000 1.126 208 V CA 1.596 63.965 62.300 0.115 0.000 1.141 208 V CB -0.943 30.950 31.823 0.117 0.000 0.743 208 V HN 0.587 nan 8.190 nan 0.000 0.492 209 T N -3.394 111.042 114.554 -0.197 0.000 3.134 209 T HA 0.462 4.820 4.350 0.012 0.000 0.260 209 T C 1.475 175.543 174.700 -1.054 0.000 1.027 209 T CA 0.459 62.369 62.100 -0.317 0.000 0.913 209 T CB 0.025 68.825 68.868 -0.114 0.000 1.046 209 T HN 1.544 nan 8.240 nan 0.000 0.553 210 G N 0.806 108.717 108.800 -1.483 0.000 2.249 210 G HA2 -0.069 3.898 3.960 0.012 0.000 0.273 210 G HA3 -0.069 3.898 3.960 0.012 0.000 0.273 210 G C 0.522 175.052 174.900 -0.617 0.000 1.036 210 G CA -0.066 44.003 45.100 -1.718 0.000 0.824 210 G HN 1.013 nan 8.290 nan 0.000 0.504 211 G N -1.463 107.183 108.800 -0.256 0.000 2.508 211 G HA2 0.620 4.587 3.960 0.012 0.000 0.278 211 G HA3 0.620 4.587 3.960 0.012 0.000 0.278 211 G C -0.108 174.863 174.900 0.119 0.000 1.389 211 G CA 0.400 45.512 45.100 0.021 0.000 1.050 211 G HN 0.675 nan 8.290 nan 0.000 0.522 212 T N 0.761 115.416 114.554 0.169 0.000 2.847 212 T HA 0.394 4.751 4.350 0.012 0.000 0.291 212 T C -0.035 174.737 174.700 0.120 0.000 0.998 212 T CA -0.198 61.968 62.100 0.111 0.000 0.967 212 T CB 1.003 69.949 68.868 0.131 0.000 0.954 212 T HN 0.277 nan 8.240 nan 0.000 0.441 213 L N 3.460 124.680 121.223 -0.004 0.000 2.361 213 L HA 0.325 4.672 4.340 0.012 0.000 0.278 213 L C -0.142 176.595 176.870 -0.222 0.000 1.113 213 L CA -0.443 54.362 54.840 -0.058 0.000 0.849 213 L CB 0.521 42.553 42.059 -0.045 0.000 1.155 213 L HN 0.579 nan 8.230 nan 0.000 0.452 214 W N 5.528 126.675 121.300 -0.255 0.000 2.299 214 W HA 0.589 5.254 4.660 0.008 0.000 0.319 214 W C -0.615 175.735 176.519 -0.283 0.000 1.008 214 W CA -1.182 56.001 57.345 -0.271 0.000 1.384 214 W CB 1.322 30.696 29.460 -0.143 0.000 1.220 214 W HN 0.508 nan 8.180 nan 0.000 0.402 215 A N 5.648 128.168 122.820 -0.499 0.000 2.363 215 A HA 0.589 4.917 4.320 0.012 0.000 0.270 215 A C -1.041 176.479 177.584 -0.107 0.000 1.121 215 A CA -0.302 51.571 52.037 -0.273 0.000 0.800 215 A CB 0.708 19.551 19.000 -0.262 0.000 1.052 215 A HN 0.470 nan 8.150 nan 0.000 0.493 216 I N 2.731 123.268 120.570 -0.055 0.000 2.410 216 I HA 0.274 4.451 4.170 0.012 0.000 0.286 216 I C -0.334 175.774 176.117 -0.015 0.000 1.009 216 I CA -0.297 61.020 61.300 0.028 0.000 1.111 216 I CB 1.876 39.898 38.000 0.037 0.000 1.262 216 I HN 0.801 nan 8.210 nan 0.000 0.443 217 D N 5.007 125.469 120.400 0.104 0.000 2.423 217 D HA 0.198 4.845 4.640 0.012 0.000 0.255 217 D C 1.038 177.478 176.300 0.234 0.000 1.174 217 D CA -0.679 53.417 54.000 0.160 0.000 1.008 217 D CB 0.834 41.835 40.800 0.336 0.000 1.101 217 D HN 0.419 nan 8.370 nan 0.000 0.516 218 K N -0.329 120.291 120.400 0.367 0.000 2.063 218 K HA -0.224 4.103 4.320 0.012 0.000 0.208 218 K C 0.787 177.440 176.600 0.087 0.000 1.048 218 K CA 1.588 57.956 56.287 0.135 0.000 0.928 218 K CB -0.200 32.266 32.500 -0.058 0.000 0.713 218 K HN 0.389 nan 8.250 nan 0.000 0.442 219 D N 0.716 121.174 120.400 0.096 0.000 2.144 219 D HA -0.187 4.460 4.640 0.012 0.000 0.200 219 D C 1.890 178.235 176.300 0.076 0.000 0.978 219 D CA 1.152 55.197 54.000 0.074 0.000 0.833 219 D CB -0.150 40.701 40.800 0.084 0.000 0.961 219 D HN 0.351 nan 8.370 nan 0.000 0.470 220 M N 0.240 119.899 119.600 0.099 0.000 2.117 220 M HA -0.138 4.349 4.480 0.012 0.000 0.262 220 M C 1.965 178.293 176.300 0.046 0.000 1.065 220 M CA 1.315 56.660 55.300 0.075 0.000 1.114 220 M CB 0.016 32.675 32.600 0.097 0.000 1.361 220 M HN -0.080 nan 8.290 nan 0.000 0.408 221 I N 0.233 120.847 120.570 0.072 0.000 2.394 221 I HA -0.192 3.985 4.170 0.012 0.000 0.251 221 I C 2.425 178.563 176.117 0.035 0.000 1.136 221 I CA 1.004 62.342 61.300 0.063 0.000 1.425 221 I CB -0.521 37.568 38.000 0.148 0.000 1.079 221 I HN 0.360 nan 8.210 nan 0.000 0.425 222 A N 0.445 123.291 122.820 0.044 0.000 2.119 222 A HA 0.015 4.343 4.320 0.012 0.000 0.217 222 A C 1.439 179.045 177.584 0.036 0.000 1.153 222 A CA 0.673 52.732 52.037 0.037 0.000 0.692 222 A CB -0.160 18.861 19.000 0.034 0.000 0.799 222 A HN 0.295 nan 8.150 nan 0.000 0.458 223 R N -0.062 120.459 120.500 0.035 0.000 2.587 223 R HA 0.184 4.532 4.340 0.012 0.000 0.283 223 R C -2.022 174.303 176.300 0.041 0.000 1.472 223 R CA -1.784 54.342 56.100 0.043 0.000 1.578 223 R CB 0.733 31.060 30.300 0.044 0.000 1.130 223 R HN 0.238 nan 8.270 nan 0.000 0.602 224 P HA -0.296 nan 4.420 nan 0.000 0.222 224 P C 0.579 177.998 177.300 0.198 0.000 1.157 224 P CA 1.597 64.747 63.100 0.084 0.000 0.905 224 P CB 0.290 32.127 31.700 0.230 0.000 0.792 225 K N -0.872 119.648 120.400 0.200 0.000 2.147 225 K HA -0.141 4.187 4.320 0.012 0.000 0.205 225 K C 1.791 178.491 176.600 0.167 0.000 1.049 225 K CA 1.469 57.885 56.287 0.214 0.000 0.936 225 K CB -0.446 32.136 32.500 0.137 0.000 0.722 225 K HN 0.210 nan 8.250 nan 0.000 0.446 226 D N 1.282 121.741 120.400 0.099 0.000 2.103 226 D HA -0.117 4.530 4.640 0.012 0.000 0.199 226 D C 1.938 178.277 176.300 0.065 0.000 0.978 226 D CA 0.491 54.537 54.000 0.077 0.000 0.829 226 D CB -0.347 40.484 40.800 0.053 0.000 0.981 226 D HN 0.056 nan 8.370 nan 0.000 0.464 227 L N 0.134 121.343 121.223 -0.024 0.000 1.978 227 L HA -0.272 4.075 4.340 0.012 0.000 0.218 227 L C 2.383 179.191 176.870 -0.102 0.000 1.075 227 L CA 1.663 56.424 54.840 -0.133 0.000 0.767 227 L CB -0.331 41.479 42.059 -0.415 0.000 0.890 227 L HN -0.049 nan 8.230 nan 0.000 0.434 228 F N -0.001 120.041 119.950 0.153 0.000 2.171 228 F HA -0.172 4.368 4.527 0.022 0.000 0.300 228 F C 2.621 178.512 175.800 0.151 0.000 1.090 228 F CA 1.094 59.197 58.000 0.171 0.000 1.293 228 F CB -1.183 37.903 39.000 0.143 0.000 1.013 228 F HN 0.171 nan 8.300 nan 0.000 0.486 229 A N -0.880 122.100 122.820 0.268 0.000 1.902 229 A HA -0.208 4.119 4.320 0.012 0.000 0.217 229 A C 2.428 180.123 177.584 0.185 0.000 1.181 229 A CA 1.958 54.110 52.037 0.191 0.000 0.623 229 A CB -1.268 17.819 19.000 0.144 0.000 0.818 229 A HN 0.328 nan 8.150 nan 0.000 0.443 230 S N -0.853 114.969 115.700 0.203 0.000 2.370 230 S HA -0.134 4.343 4.470 0.012 0.000 0.226 230 S C 1.858 176.592 174.600 0.225 0.000 1.033 230 S CA 1.597 59.974 58.200 0.295 0.000 1.011 230 S CB -0.387 63.005 63.200 0.320 0.000 0.852 230 S HN 0.288 nan 8.310 nan 0.000 0.457 231 L N 2.051 123.387 121.223 0.188 0.000 2.093 231 L HA 0.112 4.460 4.340 0.012 0.000 0.208 231 L C 2.638 179.538 176.870 0.049 0.000 1.085 231 L CA 1.587 56.506 54.840 0.132 0.000 0.755 231 L CB -1.139 41.151 42.059 0.384 0.000 0.904 231 L HN 0.320 nan 8.230 nan 0.000 0.435 232 E N -0.209 120.062 120.200 0.118 0.000 2.204 232 E HA -0.193 4.164 4.350 0.012 0.000 0.194 232 E C 1.859 178.447 176.600 -0.020 0.000 0.989 232 E CA 1.014 57.456 56.400 0.070 0.000 0.824 232 E CB 0.220 29.985 29.700 0.109 0.000 0.756 232 E HN 0.635 nan 8.360 nan 0.000 0.477 233 Q N -0.680 119.092 119.800 -0.046 0.000 2.396 233 Q HA 0.032 4.379 4.340 0.012 0.000 0.209 233 Q C 2.131 177.870 176.000 -0.434 0.000 0.906 233 Q CA 0.701 56.456 55.803 -0.080 0.000 0.927 233 Q CB 0.270 29.083 28.738 0.125 0.000 1.069 233 Q HN 0.182 nan 8.270 nan 0.000 0.523 234 S N 1.484 116.598 115.700 -0.976 0.000 2.368 234 S HA -0.215 4.262 4.470 0.012 0.000 0.225 234 S C 0.936 174.990 174.600 -0.910 0.000 1.030 234 S CA 1.301 58.254 58.200 -2.080 0.000 0.999 234 S CB -0.272 61.632 63.200 -2.160 0.000 0.844 234 S HN 0.464 nan 8.310 nan 0.000 0.459 235 D N 0.002 120.113 120.400 -0.483 0.000 2.800 235 D HA -0.157 4.490 4.640 0.012 0.000 0.232 235 D C -0.506 175.647 176.300 -0.245 0.000 1.137 235 D CA 0.489 54.335 54.000 -0.257 0.000 0.718 235 D CB -2.305 38.389 40.800 -0.177 0.000 1.084 235 D HN 0.676 nan 8.370 nan 0.000 0.432 236 I N 0.376 120.772 120.570 -0.291 0.000 2.815 236 I HA -0.118 4.059 4.170 0.012 0.000 0.291 236 I C 1.859 177.859 176.117 -0.195 0.000 1.209 236 I CA 0.902 62.072 61.300 -0.217 0.000 1.431 236 I CB 0.625 38.534 38.000 -0.151 0.000 1.351 236 I HN 0.231 nan 8.210 nan 0.000 0.585 237 Q N 3.551 123.205 119.800 -0.244 0.000 2.422 237 Q HA 0.236 4.583 4.340 0.012 0.000 0.255 237 Q C -0.725 175.023 176.000 -0.421 0.000 0.864 237 Q CA 0.248 55.870 55.803 -0.301 0.000 0.968 237 Q CB 1.158 29.736 28.738 -0.267 0.000 1.130 237 Q HN 0.490 nan 8.270 nan 0.000 0.556 238 V N 1.403 121.016 119.914 -0.501 0.000 2.407 238 V HA 0.241 4.368 4.120 0.012 0.000 0.291 238 V C -1.301 174.601 176.094 -0.319 0.000 1.018 238 V CA -0.714 61.249 62.300 -0.563 0.000 0.842 238 V CB 1.615 32.823 31.823 -1.025 0.000 0.996 238 V HN 0.283 nan 8.190 nan 0.000 0.426 239 W N 4.990 125.999 121.300 -0.484 0.000 2.314 239 W HA 0.543 5.210 4.660 0.012 0.000 0.310 239 W C -0.785 175.602 176.519 -0.220 0.000 1.075 239 W CA -0.318 56.867 57.345 -0.267 0.000 1.253 239 W CB 1.610 30.934 29.460 -0.226 0.000 1.238 239 W HN 0.487 nan 8.180 nan 0.000 0.440 240 T N 4.976 119.428 114.554 -0.170 0.000 2.815 240 T HA 0.478 4.835 4.350 0.012 0.000 0.289 240 T C -0.223 174.390 174.700 -0.145 0.000 1.000 240 T CA -0.249 61.783 62.100 -0.113 0.000 0.958 240 T CB 1.462 70.297 68.868 -0.055 0.000 0.944 240 T HN 0.421 nan 8.240 nan 0.000 0.442 241 S N 1.646 117.392 115.700 0.076 0.000 2.655 241 S HA 0.675 5.152 4.470 0.012 0.000 0.266 241 S C -0.333 174.528 174.600 0.436 0.000 1.149 241 S CA -0.978 57.320 58.200 0.164 0.000 0.818 241 S CB 0.803 64.109 63.200 0.177 0.000 1.130 241 S HN 0.747 nan 8.310 nan 0.000 0.476 242 T N -1.087 113.712 114.554 0.409 0.000 2.882 242 T HA 0.566 4.924 4.350 0.012 0.000 0.287 242 T C -2.121 172.821 174.700 0.404 0.000 1.014 242 T CA -1.418 60.924 62.100 0.404 0.000 1.049 242 T CB 0.491 69.554 68.868 0.325 0.000 1.001 242 T HN 0.330 nan 8.240 nan 0.000 0.525 243 P HA -0.051 nan 4.420 nan 0.000 0.215 243 P C 1.788 179.108 177.300 0.033 0.000 1.153 243 P CA 0.944 64.010 63.100 -0.056 0.000 0.853 243 P CB -0.086 31.558 31.700 -0.094 0.000 0.788 244 S N -1.335 114.433 115.700 0.113 0.000 2.400 244 S HA -0.173 4.305 4.470 0.012 0.000 0.232 244 S C 1.611 176.305 174.600 0.156 0.000 1.025 244 S CA 1.026 59.289 58.200 0.105 0.000 0.993 244 S CB -1.143 62.122 63.200 0.108 0.000 0.808 244 S HN 0.164 nan 8.310 nan 0.000 0.478 245 F N 2.216 122.241 119.950 0.125 0.000 2.206 245 F HA 0.044 4.569 4.527 -0.003 0.000 0.298 245 F C 2.241 178.166 175.800 0.209 0.000 1.090 245 F CA 0.846 58.944 58.000 0.163 0.000 1.323 245 F CB -0.483 38.641 39.000 0.206 0.000 1.028 245 F HN 0.172 nan 8.300 nan 0.000 0.492 246 A N -0.103 122.935 122.820 0.363 0.000 1.898 246 A HA -0.199 4.128 4.320 0.012 0.000 0.216 246 A C 2.195 179.722 177.584 -0.095 0.000 1.181 246 A CA 1.692 53.848 52.037 0.198 0.000 0.620 246 A CB -0.950 18.153 19.000 0.172 0.000 0.819 246 A HN 0.526 nan 8.150 nan 0.000 0.442 247 E N -0.445 119.707 120.200 -0.080 0.000 2.110 247 E HA -0.256 4.102 4.350 0.012 0.000 0.193 247 E C 2.030 178.569 176.600 -0.103 0.000 0.988 247 E CA 1.777 58.124 56.400 -0.088 0.000 0.804 247 E CB -0.200 29.464 29.700 -0.060 0.000 0.745 247 E HN 0.766 nan 8.360 nan 0.000 0.458 248 M N -0.627 118.893 119.600 -0.134 0.000 2.175 248 M HA -0.078 4.410 4.480 0.012 0.000 0.264 248 M C 2.195 178.391 176.300 -0.173 0.000 1.063 248 M CA 1.509 56.728 55.300 -0.135 0.000 1.119 248 M CB -0.597 31.911 32.600 -0.153 0.000 1.377 248 M HN 0.036 nan 8.290 nan 0.000 0.415 249 C N 0.421 119.503 119.300 -0.363 0.000 2.440 249 C HA 0.030 4.498 4.460 0.012 0.000 0.278 249 C C 2.734 177.473 174.990 -0.419 0.000 1.295 249 C CA 0.680 59.409 59.018 -0.481 0.000 1.738 249 C CB -1.371 25.677 27.740 -1.154 0.000 1.987 249 C HN 0.699 nan 8.230 nan 0.000 0.492 250 L N 0.106 121.176 121.223 -0.255 0.000 2.191 250 L HA -0.134 4.213 4.340 0.012 0.000 0.212 250 L C 2.487 179.355 176.870 -0.003 0.000 1.103 250 L CA 1.027 55.871 54.840 0.008 0.000 0.769 250 L CB -0.429 41.645 42.059 0.025 0.000 0.908 250 L HN 0.347 nan 8.230 nan 0.000 0.438 251 M N -0.755 118.823 119.600 -0.037 0.000 2.706 251 M HA -0.058 4.430 4.480 0.012 0.000 0.251 251 M C 0.501 176.778 176.300 -0.039 0.000 1.070 251 M CA 0.965 56.252 55.300 -0.021 0.000 1.073 251 M CB -0.655 31.940 32.600 -0.008 0.000 1.449 251 M HN 0.089 nan 8.290 nan 0.000 0.531 252 E N 0.225 120.379 120.200 -0.076 0.000 2.092 252 E HA 0.394 4.752 4.350 0.012 0.000 0.271 252 E C 0.510 177.034 176.600 -0.127 0.000 0.919 252 E CA -0.150 56.131 56.400 -0.199 0.000 0.760 252 E CB 1.500 30.847 29.700 -0.588 0.000 1.106 252 E HN 0.176 nan 8.360 nan 0.000 0.408 253 A N 3.347 126.100 122.820 -0.112 0.000 1.903 253 A HA -0.264 4.063 4.320 0.012 0.000 0.219 253 A C 1.957 179.491 177.584 -0.084 0.000 1.191 253 A CA 2.538 54.527 52.037 -0.080 0.000 0.638 253 A CB -0.474 18.480 19.000 -0.076 0.000 0.823 253 A HN 0.608 nan 8.150 nan 0.000 0.451 254 S N -1.782 113.845 115.700 -0.122 0.000 2.555 254 S HA 0.042 4.519 4.470 0.012 0.000 0.230 254 S C 0.553 175.125 174.600 -0.048 0.000 0.978 254 S CA 0.112 58.252 58.200 -0.100 0.000 0.934 254 S CB -0.531 62.603 63.200 -0.109 0.000 0.766 254 S HN 0.420 nan 8.310 nan 0.000 0.533 255 F N 4.285 124.130 119.950 -0.175 0.000 2.556 255 F HA 0.453 4.992 4.527 0.020 0.000 0.344 255 F C 0.505 176.260 175.800 -0.076 0.000 1.255 255 F CA -0.287 57.695 58.000 -0.029 0.000 1.091 255 F CB -0.450 38.573 39.000 0.039 0.000 1.325 255 F HN 0.356 nan 8.300 nan 0.000 0.627 256 S N 2.396 117.760 115.700 -0.559 0.000 2.755 256 S HA 0.212 4.689 4.470 0.012 0.000 0.286 256 S C 0.705 174.664 174.600 -1.068 0.000 1.207 256 S CA -0.533 57.022 58.200 -1.076 0.000 0.892 256 S CB 0.902 63.731 63.200 -0.617 0.000 1.240 256 S HN 0.511 nan 8.310 nan 0.000 0.525 257 E N 0.559 120.128 120.200 -1.052 0.000 2.267 257 E HA -0.128 4.229 4.350 0.012 0.000 0.197 257 E C 1.761 178.238 176.600 -0.205 0.000 0.998 257 E CA 1.278 57.412 56.400 -0.443 0.000 0.830 257 E CB -0.188 29.336 29.700 -0.293 0.000 0.751 257 E HN 0.519 nan 8.360 nan 0.000 0.491 258 S N 0.019 115.582 115.700 -0.229 0.000 2.368 258 S HA -0.159 4.318 4.470 0.012 0.000 0.225 258 S C 1.914 176.471 174.600 -0.071 0.000 1.030 258 S CA 1.334 59.459 58.200 -0.126 0.000 0.999 258 S CB -0.136 62.991 63.200 -0.123 0.000 0.844 258 S HN 0.410 nan 8.310 nan 0.000 0.459 259 M N 0.031 119.592 119.600 -0.066 0.000 2.236 259 M HA 0.208 4.695 4.480 0.012 0.000 0.266 259 M C -0.484 175.844 176.300 0.047 0.000 1.070 259 M CA 1.266 56.579 55.300 0.021 0.000 1.137 259 M CB 0.197 32.851 32.600 0.090 0.000 1.378 259 M HN 0.214 nan 8.290 nan 0.000 0.426 260 L N 1.526 122.790 121.223 0.069 0.000 2.495 260 L HA 0.308 4.655 4.340 0.012 0.000 0.248 260 L C -1.853 175.064 176.870 0.080 0.000 1.229 260 L CA -1.363 53.530 54.840 0.089 0.000 0.942 260 L CB 0.898 43.047 42.059 0.150 0.000 1.242 260 L HN 0.019 nan 8.230 nan 0.000 0.484 261 P HA -0.114 nan 4.420 nan 0.000 0.222 261 P C 0.487 177.779 177.300 -0.014 0.000 1.147 261 P CA 1.159 64.254 63.100 -0.007 0.000 0.790 261 P CB 0.402 32.087 31.700 -0.026 0.000 0.780 262 N N -0.871 117.806 118.700 -0.038 0.000 2.280 262 N HA 0.076 4.824 4.740 0.012 0.000 0.192 262 N C 0.761 176.203 175.510 -0.113 0.000 1.109 262 N CA -0.198 52.811 53.050 -0.069 0.000 0.855 262 N CB -0.286 38.153 38.487 -0.081 0.000 0.974 262 N HN 0.156 nan 8.380 nan 0.000 0.482 263 M N 1.928 121.458 119.600 -0.117 0.000 2.261 263 M HA -0.082 4.405 4.480 0.012 0.000 0.350 263 M C 0.942 177.083 176.300 -0.264 0.000 1.343 263 M CA 0.740 55.874 55.300 -0.276 0.000 1.003 263 M CB 0.473 32.837 32.600 -0.394 0.000 1.848 263 M HN 0.116 nan 8.290 nan 0.000 0.456 264 K N 0.763 120.950 120.400 -0.354 0.000 2.589 264 K HA 0.316 4.644 4.320 0.012 0.000 0.218 264 K C -0.818 175.594 176.600 -0.314 0.000 1.468 264 K CA -0.143 55.989 56.287 -0.259 0.000 1.002 264 K CB 0.433 32.825 32.500 -0.181 0.000 1.200 264 K HN 0.551 nan 8.250 nan 0.000 0.614 265 T N 1.003 115.272 114.554 -0.475 0.000 3.109 265 T HA 0.482 4.840 4.350 0.012 0.000 0.311 265 T C -1.678 172.682 174.700 -0.567 0.000 1.011 265 T CA -0.464 61.377 62.100 -0.431 0.000 1.026 265 T CB 0.708 69.368 68.868 -0.346 0.000 1.047 265 T HN 0.024 nan 8.240 nan 0.000 0.448 266 F N 2.659 122.407 119.950 -0.336 0.000 2.436 266 F HA 0.646 5.179 4.527 0.010 0.000 0.340 266 F C -0.087 175.334 175.800 -0.632 0.000 1.113 266 F CA -1.217 56.492 58.000 -0.486 0.000 1.022 266 F CB 1.273 39.977 39.000 -0.493 0.000 1.128 266 F HN 0.279 nan 8.300 nan 0.000 0.466 267 L N 4.836 125.740 121.223 -0.531 0.000 2.372 267 L HA 0.501 4.849 4.340 0.012 0.000 0.274 267 L C -1.307 175.262 176.870 -0.502 0.000 0.988 267 L CA -0.528 54.000 54.840 -0.520 0.000 0.833 267 L CB 1.207 42.987 42.059 -0.466 0.000 1.236 267 L HN 0.395 nan 8.230 nan 0.000 0.410 268 F N 2.125 122.099 119.950 0.040 0.000 2.495 268 F HA 0.701 5.233 4.527 0.009 0.000 0.327 268 F C 0.203 176.045 175.800 0.070 0.000 1.103 268 F CA -0.735 57.321 58.000 0.094 0.000 0.949 268 F CB 1.866 40.926 39.000 0.100 0.000 1.142 268 F HN 0.426 nan 8.300 nan 0.000 0.457 269 C N 0.378 119.854 119.300 0.293 0.000 3.314 269 C HA 0.708 5.175 4.460 0.012 0.000 0.344 269 C C 0.860 175.977 174.990 0.211 0.000 1.461 269 C CA 0.400 59.534 59.018 0.194 0.000 1.249 269 C CB 1.312 29.122 27.740 0.118 0.000 1.632 269 C HN 1.259 nan 8.230 nan 0.000 0.452 270 G N 1.506 110.413 108.800 0.177 0.000 2.320 270 G HA2 -0.130 3.837 3.960 0.012 0.000 0.242 270 G HA3 -0.130 3.837 3.960 0.012 0.000 0.242 270 G C -0.247 174.757 174.900 0.173 0.000 1.033 270 G CA 0.974 46.226 45.100 0.253 0.000 0.620 270 G HN 1.140 nan 8.290 nan 0.000 0.517 271 E N -1.357 118.918 120.200 0.124 0.000 2.425 271 E HA 0.585 4.942 4.350 0.012 0.000 0.272 271 E C -0.762 175.853 176.600 0.025 0.000 1.061 271 E CA -1.007 55.437 56.400 0.074 0.000 0.877 271 E CB 1.270 31.036 29.700 0.109 0.000 1.590 271 E HN 0.308 nan 8.360 nan 0.000 0.462 272 V N 1.540 121.475 119.914 0.036 0.000 2.585 272 V HA 0.030 4.158 4.120 0.012 0.000 0.296 272 V C -0.247 175.863 176.094 0.027 0.000 1.035 272 V CA -0.098 62.227 62.300 0.043 0.000 1.084 272 V CB 0.375 32.272 31.823 0.124 0.000 0.953 272 V HN 0.429 nan 8.190 nan 0.000 0.483 273 L N 9.561 130.791 121.223 0.011 0.000 2.259 273 L HA 0.535 4.882 4.340 0.012 0.000 0.288 273 L C -2.305 174.553 176.870 -0.020 0.000 1.051 273 L CA -1.788 53.024 54.840 -0.048 0.000 0.824 273 L CB 0.843 42.877 42.059 -0.042 0.000 1.206 273 L HN 0.416 nan 8.230 nan 0.000 0.429 274 P HA 0.069 nan 4.420 nan 0.000 0.264 274 P C 0.481 177.779 177.300 -0.002 0.000 1.193 274 P CA 0.101 63.203 63.100 0.004 0.000 0.763 274 P CB 0.545 32.230 31.700 -0.026 0.000 0.810 275 N N 3.215 121.945 118.700 0.050 0.000 2.094 275 N HA -0.234 4.514 4.740 0.012 0.000 0.191 275 N C 1.298 176.817 175.510 0.015 0.000 1.023 275 N CA 1.579 54.662 53.050 0.056 0.000 0.857 275 N CB -0.053 38.496 38.487 0.102 0.000 1.013 275 N HN 0.354 nan 8.380 nan 0.000 0.426 276 E N 0.596 120.793 120.200 -0.006 0.000 2.077 276 E HA -0.089 4.268 4.350 0.012 0.000 0.193 276 E C 2.127 178.705 176.600 -0.038 0.000 0.989 276 E CA 0.509 56.897 56.400 -0.021 0.000 0.800 276 E CB -0.272 29.410 29.700 -0.030 0.000 0.746 276 E HN 0.196 nan 8.360 nan 0.000 0.452 277 V N 1.385 121.259 119.914 -0.066 0.000 2.255 277 V HA -0.296 3.831 4.120 0.012 0.000 0.247 277 V C 2.519 178.539 176.094 -0.124 0.000 1.051 277 V CA 2.017 64.250 62.300 -0.113 0.000 1.018 277 V CB -0.970 30.742 31.823 -0.185 0.000 0.641 277 V HN 0.296 nan 8.190 nan 0.000 0.445 278 A N -0.282 122.471 122.820 -0.112 0.000 1.978 278 A HA -0.283 4.044 4.320 0.012 0.000 0.220 278 A C 2.321 179.899 177.584 -0.011 0.000 1.170 278 A CA 2.229 54.230 52.037 -0.060 0.000 0.636 278 A CB -0.554 18.448 19.000 0.003 0.000 0.810 278 A HN 0.501 nan 8.150 nan 0.000 0.448 279 R N -0.051 120.447 120.500 -0.004 0.000 2.070 279 R HA -0.115 4.233 4.340 0.012 0.000 0.233 279 R C 2.157 178.460 176.300 0.005 0.000 1.137 279 R CA 2.074 58.181 56.100 0.011 0.000 0.945 279 R CB -0.270 30.033 30.300 0.007 0.000 0.845 279 R HN 0.527 nan 8.270 nan 0.000 0.430 280 K N 0.049 120.443 120.400 -0.010 0.000 2.063 280 K HA -0.147 4.180 4.320 0.012 0.000 0.208 280 K C 2.097 178.708 176.600 0.019 0.000 1.048 280 K CA 1.511 57.796 56.287 -0.003 0.000 0.928 280 K CB -0.188 32.309 32.500 -0.005 0.000 0.713 280 K HN 0.199 nan 8.250 nan 0.000 0.442 281 L N 0.791 122.017 121.223 0.004 0.000 1.994 281 L HA -0.201 4.147 4.340 0.012 0.000 0.208 281 L C 2.384 179.342 176.870 0.146 0.000 1.071 281 L CA 1.251 56.115 54.840 0.040 0.000 0.745 281 L CB -0.410 41.496 42.059 -0.256 0.000 0.892 281 L HN 0.193 nan 8.230 nan 0.000 0.431 282 I N -0.244 120.382 120.570 0.092 0.000 2.248 282 I HA -0.352 3.826 4.170 0.012 0.000 0.248 282 I C 2.649 178.822 176.117 0.093 0.000 1.107 282 I CA 1.548 62.922 61.300 0.123 0.000 1.373 282 I CB -0.307 37.751 38.000 0.097 0.000 1.055 282 I HN 0.414 nan 8.210 nan 0.000 0.418 283 E N 1.349 121.576 120.200 0.045 0.000 2.047 283 E HA -0.198 4.159 4.350 0.012 0.000 0.191 283 E C 2.252 178.819 176.600 -0.056 0.000 0.987 283 E CA 0.956 57.355 56.400 -0.002 0.000 0.799 283 E CB 0.056 29.745 29.700 -0.017 0.000 0.752 283 E HN 0.424 nan 8.360 nan 0.000 0.449 284 R N -0.943 119.502 120.500 -0.091 0.000 2.276 284 R HA -0.003 4.344 4.340 0.012 0.000 0.203 284 R C 0.057 175.958 176.300 -0.665 0.000 1.017 284 R CA 0.442 56.328 56.100 -0.357 0.000 1.010 284 R CB 0.168 30.221 30.300 -0.413 0.000 0.900 284 R HN 0.122 nan 8.270 nan 0.000 0.469 285 F N 0.321 120.255 119.950 -0.028 0.000 2.627 285 F HA 0.262 4.795 4.527 0.011 0.000 0.344 285 F C -1.685 174.131 175.800 0.028 0.000 1.505 285 F CA -2.073 55.931 58.000 0.006 0.000 1.111 285 F CB 1.565 40.640 39.000 0.125 0.000 1.585 285 F HN -0.178 nan 8.300 nan 0.000 0.582 286 P HA -0.213 nan 4.420 nan 0.000 0.222 286 P C 1.000 178.352 177.300 0.086 0.000 1.142 286 P CA 1.373 64.519 63.100 0.076 0.000 0.788 286 P CB 0.407 32.120 31.700 0.021 0.000 0.767 287 K N -0.867 119.588 120.400 0.092 0.000 2.393 287 K HA 0.257 4.585 4.320 0.012 0.000 0.193 287 K C 1.165 177.800 176.600 0.058 0.000 1.026 287 K CA -0.013 56.310 56.287 0.061 0.000 1.064 287 K CB 0.313 32.833 32.500 0.034 0.000 0.833 287 K HN 0.110 nan 8.250 nan 0.000 0.521 288 A N 0.932 123.818 122.820 0.110 0.000 2.306 288 A HA 0.496 4.823 4.320 0.012 0.000 0.330 288 A C -0.210 177.437 177.584 0.106 0.000 1.146 288 A CA -0.265 51.805 52.037 0.055 0.000 0.827 288 A CB 0.771 19.786 19.000 0.025 0.000 1.178 288 A HN 0.024 nan 8.150 nan 0.000 0.490 289 T N 1.749 116.308 114.554 0.008 0.000 2.875 289 T HA 0.539 4.896 4.350 0.012 0.000 0.284 289 T C -0.248 174.440 174.700 -0.020 0.000 0.995 289 T CA 0.143 62.212 62.100 -0.053 0.000 1.060 289 T CB 0.349 69.053 68.868 -0.273 0.000 0.967 289 T HN 0.404 nan 8.240 nan 0.000 0.476 290 I N 3.912 124.496 120.570 0.023 0.000 2.378 290 I HA 0.393 4.571 4.170 0.012 0.000 0.291 290 I C -0.237 175.899 176.117 0.031 0.000 0.992 290 I CA -0.689 60.684 61.300 0.121 0.000 1.154 290 I CB 1.385 39.526 38.000 0.235 0.000 1.315 290 I HN 0.296 nan 8.210 nan 0.000 0.448 291 M N 5.096 124.683 119.600 -0.022 0.000 2.311 291 M HA 0.365 4.853 4.480 0.012 0.000 0.325 291 M C -0.813 175.529 176.300 0.070 0.000 1.061 291 M CA -0.629 54.647 55.300 -0.039 0.000 0.957 291 M CB 1.554 34.002 32.600 -0.252 0.000 1.646 291 M HN 0.412 nan 8.290 nan 0.000 0.434 292 N N 2.019 120.795 118.700 0.126 0.000 2.372 292 N HA 0.590 5.337 4.740 0.012 0.000 0.291 292 N C -1.285 174.318 175.510 0.155 0.000 1.024 292 N CA -0.067 53.082 53.050 0.166 0.000 0.873 292 N CB 1.349 39.917 38.487 0.134 0.000 1.206 292 N HN 0.730 nan 8.380 nan 0.000 0.486 293 T N 0.024 114.687 114.554 0.182 0.000 2.907 293 T HA 0.514 4.872 4.350 0.012 0.000 0.292 293 T C -1.181 173.682 174.700 0.273 0.000 1.043 293 T CA -0.697 61.564 62.100 0.269 0.000 1.003 293 T CB 1.247 70.300 68.868 0.309 0.000 1.084 293 T HN 0.435 nan 8.240 nan 0.000 0.483 294 Y N 0.370 120.770 120.300 0.166 0.000 2.512 294 Y HA 0.748 5.305 4.550 0.012 0.000 0.348 294 Y C -0.317 175.654 175.900 0.117 0.000 0.990 294 Y CA -0.009 58.141 58.100 0.084 0.000 1.033 294 Y CB 1.891 40.358 38.460 0.011 0.000 1.259 294 Y HN 1.354 nan 8.280 nan 0.000 0.461 295 G N 4.802 112.886 108.800 -1.194 0.000 2.376 295 G HA2 0.342 4.309 3.960 0.012 0.000 0.302 295 G HA3 0.342 4.309 3.960 0.012 0.000 0.302 295 G C -3.586 171.012 174.900 -0.503 0.000 1.586 295 G CA -1.067 43.476 45.100 -0.929 0.000 0.907 295 G HN 0.490 nan 8.290 nan 0.000 0.655 296 P HA 0.394 nan 4.420 nan 0.000 0.283 296 P C 0.642 177.891 177.300 -0.084 0.000 1.278 296 P CA -0.221 62.838 63.100 -0.068 0.000 0.834 296 P CB 1.669 33.434 31.700 0.108 0.000 1.150 297 T N -0.063 114.474 114.554 -0.028 0.000 2.915 297 T HA -0.090 4.268 4.350 0.012 0.000 0.269 297 T C 1.253 175.882 174.700 -0.117 0.000 1.071 297 T CA 1.503 63.579 62.100 -0.040 0.000 1.132 297 T CB -0.410 68.488 68.868 0.049 0.000 0.878 297 T HN 0.500 nan 8.240 nan 0.000 0.479 298 E N 1.218 121.284 120.200 -0.223 0.000 2.472 298 E HA 0.122 4.479 4.350 0.012 0.000 0.200 298 E C 1.405 177.815 176.600 -0.316 0.000 1.046 298 E CA 0.493 56.661 56.400 -0.387 0.000 0.871 298 E CB -0.057 29.013 29.700 -1.050 0.000 0.806 298 E HN 0.444 nan 8.360 nan 0.000 0.533 299 A N 0.229 122.916 122.820 -0.221 0.000 2.701 299 A HA 0.236 4.564 4.320 0.012 0.000 0.297 299 A C -0.048 177.467 177.584 -0.116 0.000 1.197 299 A CA -0.290 51.671 52.037 -0.127 0.000 0.963 299 A CB -0.306 18.659 19.000 -0.059 0.000 1.175 299 A HN 0.004 nan 8.150 nan 0.000 0.531 300 T N -0.344 114.118 114.554 -0.153 0.000 3.501 300 T HA -0.164 4.194 4.350 0.012 0.000 0.411 300 T C 1.073 175.606 174.700 -0.279 0.000 0.766 300 T CA 0.780 62.767 62.100 -0.188 0.000 2.129 300 T CB -2.383 66.400 68.868 -0.142 0.000 1.711 300 T HN 1.524 nan 8.240 nan 0.000 0.712 301 V N -3.258 116.496 119.914 -0.265 0.000 0.582 301 V HA -0.295 3.833 4.120 0.012 0.000 0.092 301 V C 0.879 176.922 176.094 -0.084 0.000 1.874 301 V CA 1.927 64.055 62.300 -0.288 0.000 3.418 301 V CB -1.668 29.732 31.823 -0.706 0.000 0.707 301 V HN 2.344 nan 8.190 nan 0.000 0.732 302 A N -1.306 121.585 122.820 0.118 0.000 2.589 302 A HA 0.814 5.141 4.320 0.012 0.000 0.296 302 A C -0.288 177.454 177.584 0.264 0.000 1.062 302 A CA 0.316 52.492 52.037 0.231 0.000 0.686 302 A CB 2.212 21.482 19.000 0.449 0.000 1.282 302 A HN 1.640 nan 8.150 nan 0.000 0.404 303 V N -1.607 118.336 119.914 0.048 0.000 3.562 303 V HA 0.357 4.485 4.120 0.012 0.000 0.270 303 V C 0.593 176.556 176.094 -0.219 0.000 1.418 303 V CA 1.262 63.419 62.300 -0.239 0.000 1.033 303 V CB -0.243 31.494 31.823 -0.143 0.000 0.820 303 V HN 1.414 nan 8.190 nan 0.000 0.441 304 T N -1.365 113.303 114.554 0.189 0.000 2.912 304 T HA 0.853 5.210 4.350 0.012 0.000 0.288 304 T C -0.092 174.931 174.700 0.538 0.000 1.030 304 T CA -0.045 62.234 62.100 0.298 0.000 1.020 304 T CB 1.833 70.834 68.868 0.222 0.000 1.056 304 T HN 1.039 nan 8.240 nan 0.000 0.480 305 G N 0.629 109.745 108.800 0.526 0.000 2.742 305 G HA2 0.648 4.615 3.960 0.012 0.000 0.296 305 G HA3 0.648 4.615 3.960 0.012 0.000 0.296 305 G C -1.916 173.203 174.900 0.365 0.000 1.436 305 G CA -0.846 44.545 45.100 0.484 0.000 0.928 305 G HN 1.144 nan 8.290 nan 0.000 0.520 306 I N 0.313 121.040 120.570 0.262 0.000 2.722 306 I HA 0.414 4.591 4.170 0.012 0.000 0.292 306 I C -1.263 175.007 176.117 0.254 0.000 1.267 306 I CA -1.028 60.431 61.300 0.264 0.000 1.036 306 I CB 2.232 40.298 38.000 0.109 0.000 1.281 306 I HN 0.672 nan 8.210 nan 0.000 0.423 307 H N 7.334 126.504 119.070 0.168 0.000 3.017 307 H HA 0.260 4.823 4.556 0.013 0.000 0.276 307 H C -1.145 174.258 175.328 0.124 0.000 1.062 307 H CA 0.119 56.244 56.048 0.129 0.000 1.486 307 H CB 0.714 30.547 29.762 0.118 0.000 1.507 307 H HN 0.331 nan 8.280 nan 0.000 0.508 308 V N 7.726 127.931 119.914 0.484 0.000 2.352 308 V HA 0.098 4.225 4.120 0.012 0.000 0.253 308 V C 0.949 177.224 176.094 0.301 0.000 1.083 308 V CA -0.006 62.478 62.300 0.307 0.000 0.993 308 V CB -0.020 31.936 31.823 0.221 0.000 1.111 308 V HN 0.924 nan 8.190 nan 0.000 0.490 309 T N 0.524 115.151 114.554 0.122 0.000 2.923 309 T HA 0.367 4.724 4.350 0.012 0.000 0.281 309 T C 1.117 175.855 174.700 0.064 0.000 0.995 309 T CA -0.103 62.011 62.100 0.023 0.000 0.985 309 T CB 1.671 70.450 68.868 -0.148 0.000 1.114 309 T HN 0.592 nan 8.240 nan 0.000 0.548 310 E N 0.386 120.613 120.200 0.046 0.000 2.118 310 E HA -0.230 4.128 4.350 0.012 0.000 0.195 310 E C 1.613 178.238 176.600 0.041 0.000 0.992 310 E CA 1.622 58.050 56.400 0.046 0.000 0.804 310 E CB -0.320 29.399 29.700 0.032 0.000 0.741 310 E HN 0.691 nan 8.360 nan 0.000 0.458 311 E N 0.330 120.546 120.200 0.027 0.000 2.049 311 E HA -0.178 4.179 4.350 0.012 0.000 0.198 311 E C 2.173 178.806 176.600 0.055 0.000 1.007 311 E CA 1.622 58.038 56.400 0.026 0.000 0.809 311 E CB -0.506 29.204 29.700 0.017 0.000 0.749 311 E HN 0.214 nan 8.360 nan 0.000 0.450 312 V N 0.717 120.696 119.914 0.109 0.000 2.343 312 V HA -0.227 3.900 4.120 0.012 0.000 0.247 312 V C 2.302 178.527 176.094 0.219 0.000 1.051 312 V CA 1.431 63.870 62.300 0.232 0.000 1.036 312 V CB -0.487 31.485 31.823 0.249 0.000 0.654 312 V HN 0.237 nan 8.190 nan 0.000 0.451 313 L N -0.241 121.068 121.223 0.143 0.000 2.083 313 L HA -0.192 4.155 4.340 0.012 0.000 0.209 313 L C 2.349 179.271 176.870 0.086 0.000 1.083 313 L CA 1.568 56.481 54.840 0.122 0.000 0.752 313 L CB -0.650 41.461 42.059 0.087 0.000 0.899 313 L HN 0.349 nan 8.230 nan 0.000 0.433 314 D N -0.389 120.040 120.400 0.047 0.000 2.144 314 D HA -0.193 4.455 4.640 0.012 0.000 0.200 314 D C 2.140 178.421 176.300 -0.032 0.000 0.978 314 D CA 1.237 55.243 54.000 0.011 0.000 0.833 314 D CB 0.011 40.811 40.800 -0.000 0.000 0.961 314 D HN 0.554 nan 8.370 nan 0.000 0.470 315 Q N -1.169 118.570 119.800 -0.102 0.000 2.356 315 Q HA -0.007 4.341 4.340 0.012 0.000 0.205 315 Q C -0.475 175.265 176.000 -0.434 0.000 0.901 315 Q CA 0.272 55.901 55.803 -0.291 0.000 0.938 315 Q CB 0.226 28.702 28.738 -0.437 0.000 1.081 315 Q HN 0.124 nan 8.270 nan 0.000 0.517 316 Y N 0.921 121.285 120.300 0.105 0.000 2.526 316 Y HA 0.300 4.858 4.550 0.012 0.000 0.328 316 Y C 0.553 176.524 175.900 0.119 0.000 0.995 316 Y CA -1.415 56.765 58.100 0.134 0.000 1.304 316 Y CB 1.574 40.138 38.460 0.174 0.000 1.096 316 Y HN -0.084 nan 8.280 nan 0.000 0.499 317 K N 1.289 121.832 120.400 0.238 0.000 2.063 317 K HA -0.090 4.238 4.320 0.012 0.000 0.208 317 K C 0.579 177.350 176.600 0.285 0.000 1.048 317 K CA 1.304 57.726 56.287 0.225 0.000 0.928 317 K CB 0.060 32.688 32.500 0.214 0.000 0.713 317 K HN 0.376 nan 8.250 nan 0.000 0.442 318 S N 0.730 116.540 115.700 0.183 0.000 2.422 318 S HA 0.359 4.836 4.470 0.012 0.000 0.308 318 S C -0.348 174.347 174.600 0.158 0.000 1.097 318 S CA -0.895 57.329 58.200 0.040 0.000 1.099 318 S CB 0.024 63.091 63.200 -0.222 0.000 0.976 318 S HN 0.255 nan 8.310 nan 0.000 0.471 319 L N 7.139 128.432 121.223 0.116 0.000 2.453 319 L HA 0.343 4.691 4.340 0.012 0.000 0.272 319 L C -1.567 175.235 176.870 -0.114 0.000 1.182 319 L CA -1.522 53.343 54.840 0.042 0.000 0.858 319 L CB 0.260 42.346 42.059 0.045 0.000 1.120 319 L HN 0.529 nan 8.230 nan 0.000 0.474 320 P HA 0.054 nan 4.420 nan 0.000 0.276 320 P C 0.428 177.447 177.300 -0.469 0.000 1.252 320 P CA -0.424 62.175 63.100 -0.835 0.000 0.802 320 P CB 1.370 32.116 31.700 -1.591 0.000 1.035 321 V N -3.200 116.444 119.914 -0.451 0.000 3.649 321 V HA 0.445 4.572 4.120 0.012 0.000 0.275 321 V C 0.872 176.885 176.094 -0.135 0.000 1.281 321 V CA 0.602 62.782 62.300 -0.201 0.000 1.143 321 V CB -1.190 30.538 31.823 -0.157 0.000 0.892 321 V HN 0.991 nan 8.190 nan 0.000 0.441 322 G N -0.567 108.037 108.800 -0.327 0.000 2.525 322 G HA2 -0.079 3.888 3.960 0.012 0.000 0.685 322 G HA3 -0.079 3.888 3.960 0.012 0.000 0.685 322 G C -1.011 173.707 174.900 -0.303 0.000 1.290 322 G CA -0.514 44.441 45.100 -0.242 0.000 0.915 322 G HN 0.354 nan 8.290 nan 0.000 0.548 323 Y N -0.691 119.648 120.300 0.066 0.000 2.310 323 Y HA 0.529 5.086 4.550 0.012 0.000 0.326 323 Y C 1.471 177.418 175.900 0.079 0.000 1.151 323 Y CA -0.155 57.981 58.100 0.061 0.000 1.195 323 Y CB 1.370 39.877 38.460 0.078 0.000 1.210 323 Y HN 0.755 nan 8.280 nan 0.000 0.483 324 C N 5.748 125.139 119.300 0.151 0.000 2.662 324 C HA 0.191 4.658 4.460 0.012 0.000 0.420 324 C C 0.331 175.279 174.990 -0.070 0.000 1.314 324 C CA -1.037 57.988 59.018 0.012 0.000 1.963 324 C CB -1.044 26.696 27.740 0.000 0.000 2.686 324 C HN 0.863 nan 8.230 nan 0.000 0.609 325 K N 4.897 125.075 120.400 -0.370 0.000 2.485 325 K HA 0.065 4.392 4.320 0.012 0.000 0.277 325 K C 0.938 177.395 176.600 -0.239 0.000 0.990 325 K CA 0.079 56.055 56.287 -0.518 0.000 0.994 325 K CB 0.349 32.071 32.500 -1.296 0.000 0.906 325 K HN 0.695 nan 8.250 nan 0.000 0.488 326 S N 1.561 117.190 115.700 -0.119 0.000 2.465 326 S HA -0.137 4.341 4.470 0.012 0.000 0.241 326 S C 0.894 175.454 174.600 -0.067 0.000 1.000 326 S CA 1.587 59.751 58.200 -0.059 0.000 0.964 326 S CB -0.360 62.829 63.200 -0.018 0.000 0.763 326 S HN 0.856 nan 8.310 nan 0.000 0.512 327 D N -0.548 119.790 120.400 -0.103 0.000 2.339 327 D HA 0.113 4.761 4.640 0.012 0.000 0.217 327 D C 0.437 176.690 176.300 -0.079 0.000 1.050 327 D CA -0.102 53.851 54.000 -0.077 0.000 0.856 327 D CB -0.484 40.273 40.800 -0.072 0.000 0.922 327 D HN 0.264 nan 8.370 nan 0.000 0.518 328 C N 0.036 119.275 119.300 -0.101 0.000 3.028 328 C HA 0.900 5.368 4.460 0.012 0.000 0.338 328 C C -0.413 174.546 174.990 -0.050 0.000 1.366 328 C CA -1.019 57.952 59.018 -0.079 0.000 1.610 328 C CB 1.928 29.600 27.740 -0.113 0.000 2.063 328 C HN 0.459 nan 8.230 nan 0.000 0.463 329 R N -0.013 120.472 120.500 -0.025 0.000 2.692 329 R HA 0.816 5.163 4.340 0.012 0.000 0.269 329 R C -2.298 174.011 176.300 0.015 0.000 1.030 329 R CA -0.663 55.435 56.100 -0.002 0.000 0.882 329 R CB 0.659 30.963 30.300 0.006 0.000 1.250 329 R HN 0.639 nan 8.270 nan 0.000 0.465 330 L N 1.860 123.099 121.223 0.027 0.000 2.330 330 L HA 0.656 5.003 4.340 0.012 0.000 0.271 330 L C -0.623 176.268 176.870 0.034 0.000 1.013 330 L CA -1.224 53.639 54.840 0.038 0.000 0.816 330 L CB 1.780 43.865 42.059 0.043 0.000 1.287 330 L HN 0.440 nan 8.230 nan 0.000 0.435 331 L N 3.043 124.285 121.223 0.033 0.000 2.438 331 L HA 0.501 4.849 4.340 0.012 0.000 0.270 331 L C -1.070 175.815 176.870 0.025 0.000 0.972 331 L CA -0.578 54.278 54.840 0.026 0.000 0.831 331 L CB 2.541 44.610 42.059 0.018 0.000 1.273 331 L HN 0.358 nan 8.230 nan 0.000 0.405 332 I N 3.940 124.528 120.570 0.031 0.000 2.354 332 I HA 0.496 4.674 4.170 0.012 0.000 0.292 332 I C -0.112 176.019 176.117 0.022 0.000 0.989 332 I CA -0.313 61.006 61.300 0.032 0.000 1.188 332 I CB 1.538 39.573 38.000 0.058 0.000 1.342 332 I HN 0.600 nan 8.210 nan 0.000 0.457 333 M N 5.796 125.402 119.600 0.010 0.000 2.395 333 M HA 0.461 4.949 4.480 0.012 0.000 0.307 333 M C -0.104 176.196 176.300 0.000 0.000 1.091 333 M CA -0.748 54.554 55.300 0.003 0.000 0.919 333 M CB 3.142 35.738 32.600 -0.007 0.000 1.662 333 M HN 0.420 nan 8.290 nan 0.000 0.440 334 K N 0.706 121.107 120.400 0.001 0.000 2.646 334 K HA 0.317 4.645 4.320 0.012 0.000 0.270 334 K C 0.786 177.384 176.600 -0.004 0.000 1.026 334 K CA -0.918 55.369 56.287 -0.000 0.000 1.043 334 K CB 0.514 33.014 32.500 0.001 0.000 1.383 334 K HN 0.541 nan 8.250 nan 0.000 0.513 335 E N 1.404 121.603 120.200 -0.003 0.000 2.239 335 E HA -0.290 4.068 4.350 0.012 0.000 0.240 335 E C 0.602 177.200 176.600 -0.005 0.000 1.079 335 E CA 1.934 58.332 56.400 -0.003 0.000 0.991 335 E CB -0.389 29.311 29.700 -0.001 0.000 0.863 335 E HN 0.594 nan 8.360 nan 0.000 0.491 336 D N -2.148 118.250 120.400 -0.003 0.000 2.507 336 D HA 0.251 4.898 4.640 0.012 0.000 0.280 336 D C 1.124 177.421 176.300 -0.004 0.000 1.219 336 D CA 0.417 54.415 54.000 -0.003 0.000 1.085 336 D CB 0.472 41.271 40.800 -0.001 0.000 1.134 336 D HN 0.063 nan 8.370 nan 0.000 0.583 337 G N -0.896 107.902 108.800 -0.003 0.000 2.916 337 G HA2 -0.046 3.921 3.960 0.012 0.000 0.205 337 G HA3 -0.046 3.921 3.960 0.012 0.000 0.205 337 G C 0.156 175.056 174.900 -0.000 0.000 1.163 337 G CA 0.353 45.451 45.100 -0.003 0.000 0.821 337 G HN 0.439 nan 8.290 nan 0.000 0.515 338 T N 1.514 116.069 114.554 0.001 0.000 2.758 338 T HA 0.115 4.473 4.350 0.012 0.000 0.281 338 T C 0.634 175.337 174.700 0.005 0.000 0.963 338 T CA 0.150 62.252 62.100 0.003 0.000 1.201 338 T CB 0.817 69.687 68.868 0.003 0.000 0.906 338 T HN 0.111 nan 8.240 nan 0.000 0.528 339 I N 3.477 124.052 120.570 0.009 0.000 2.311 339 I HA 0.231 4.409 4.170 0.012 0.000 0.297 339 I C 1.241 177.368 176.117 0.017 0.000 1.131 339 I CA -0.644 60.664 61.300 0.013 0.000 1.289 339 I CB -0.215 37.794 38.000 0.015 0.000 1.446 339 I HN 0.718 nan 8.210 nan 0.000 0.524 340 A N 8.738 131.569 122.820 0.019 0.000 2.609 340 A HA 0.124 4.451 4.320 0.012 0.000 0.232 340 A C -2.263 175.340 177.584 0.031 0.000 1.041 340 A CA -0.444 51.606 52.037 0.022 0.000 0.753 340 A CB -0.618 18.398 19.000 0.027 0.000 0.966 340 A HN 0.425 nan 8.150 nan 0.000 0.510 341 P HA 0.262 nan 4.420 nan 0.000 0.277 341 P C -0.850 176.479 177.300 0.048 0.000 1.240 341 P CA -0.438 62.681 63.100 0.032 0.000 0.798 341 P CB 0.463 32.176 31.700 0.021 0.000 0.979 342 D N 1.090 121.527 120.400 0.062 0.000 2.581 342 D HA 0.281 4.928 4.640 0.012 0.000 0.238 342 D C 1.475 177.828 176.300 0.088 0.000 1.145 342 D CA 2.169 56.225 54.000 0.093 0.000 0.866 342 D CB -0.266 40.590 40.800 0.093 0.000 1.151 342 D HN 0.645 nan 8.370 nan 0.000 0.500 343 G N 2.501 111.382 108.800 0.136 0.000 2.391 343 G HA2 -0.206 3.762 3.960 0.012 0.000 0.204 343 G HA3 -0.206 3.762 3.960 0.012 0.000 0.204 343 G C 0.114 174.943 174.900 -0.117 0.000 1.012 343 G CA -0.547 44.577 45.100 0.040 0.000 0.651 343 G HN 0.504 nan 8.290 nan 0.000 0.494 344 E N 1.789 121.971 120.200 -0.030 0.000 2.301 344 E HA 0.442 4.799 4.350 0.012 0.000 0.275 344 E C 0.185 176.792 176.600 0.013 0.000 1.030 344 E CA -0.372 55.992 56.400 -0.060 0.000 0.852 344 E CB 0.966 30.652 29.700 -0.024 0.000 1.060 344 E HN 0.627 nan 8.360 nan 0.000 0.401 345 K N 0.464 120.849 120.400 -0.025 0.000 2.118 345 K HA 0.692 5.019 4.320 0.012 0.000 0.264 345 K C 0.119 176.740 176.600 0.035 0.000 1.000 345 K CA -0.721 55.602 56.287 0.060 0.000 0.929 345 K CB 1.391 33.913 32.500 0.036 0.000 1.021 345 K HN 0.576 nan 8.250 nan 0.000 0.463 346 G N 0.364 109.189 108.800 0.042 0.000 2.561 346 G HA2 0.128 4.095 3.960 0.012 0.000 0.310 346 G HA3 0.128 4.095 3.960 0.012 0.000 0.310 346 G C -1.731 173.173 174.900 0.006 0.000 1.292 346 G CA -0.844 44.266 45.100 0.016 0.000 0.811 346 G HN 0.713 nan 8.290 nan 0.000 0.482 347 E N -0.096 120.099 120.200 -0.009 0.000 2.289 347 E HA 0.385 4.742 4.350 0.012 0.000 0.278 347 E C -0.076 176.515 176.600 -0.014 0.000 1.032 347 E CA -0.487 55.900 56.400 -0.022 0.000 0.854 347 E CB 0.669 30.343 29.700 -0.043 0.000 1.046 347 E HN 0.298 nan 8.360 nan 0.000 0.409 348 I N 4.329 124.898 120.570 -0.001 0.000 2.556 348 I HA 0.063 4.240 4.170 0.012 0.000 0.284 348 I C -0.366 175.758 176.117 0.013 0.000 1.114 348 I CA -0.246 61.069 61.300 0.025 0.000 1.418 348 I CB 0.932 38.966 38.000 0.057 0.000 1.394 348 I HN 0.283 nan 8.210 nan 0.000 0.552 349 V N 7.727 127.650 119.914 0.015 0.000 2.656 349 V HA 0.495 4.622 4.120 0.012 0.000 0.307 349 V C -0.136 175.984 176.094 0.043 0.000 1.051 349 V CA -0.550 61.744 62.300 -0.010 0.000 0.893 349 V CB 2.247 34.051 31.823 -0.031 0.000 0.999 349 V HN 0.457 nan 8.190 nan 0.000 0.426 350 I N 4.741 125.353 120.570 0.069 0.000 2.474 350 I HA 0.720 4.897 4.170 0.012 0.000 0.294 350 I C -0.662 175.501 176.117 0.077 0.000 1.005 350 I CA -0.981 60.373 61.300 0.089 0.000 1.113 350 I CB 2.094 40.172 38.000 0.130 0.000 1.289 350 I HN 0.507 nan 8.210 nan 0.000 0.436 351 V N 2.551 122.493 119.914 0.046 0.000 2.760 351 V HA 1.089 5.216 4.120 0.012 0.000 0.309 351 V C -0.368 175.733 176.094 0.011 0.000 1.077 351 V CA -0.077 62.246 62.300 0.038 0.000 0.910 351 V CB 1.315 33.155 31.823 0.029 0.000 1.008 351 V HN 1.099 nan 8.190 nan 0.000 0.424 352 G N 4.242 113.046 108.800 0.006 0.000 2.369 352 G HA2 0.269 4.237 3.960 0.012 0.000 0.307 352 G HA3 0.269 4.237 3.960 0.012 0.000 0.307 352 G C -2.606 172.278 174.900 -0.027 0.000 1.327 352 G CA 0.053 45.142 45.100 -0.018 0.000 0.963 352 G HN 0.652 nan 8.290 nan 0.000 0.590 353 P HA -0.053 nan 4.420 nan 0.000 0.222 353 P C 1.544 178.809 177.300 -0.059 0.000 1.142 353 P CA 1.747 64.819 63.100 -0.046 0.000 0.788 353 P CB 0.110 31.784 31.700 -0.043 0.000 0.767 354 S N -0.688 114.977 115.700 -0.058 0.000 2.436 354 S HA 0.018 4.495 4.470 0.012 0.000 0.228 354 S C 1.049 175.607 174.600 -0.070 0.000 1.014 354 S CA 0.049 58.212 58.200 -0.061 0.000 0.950 354 S CB -0.462 62.703 63.200 -0.059 0.000 0.784 354 S HN -0.007 nan 8.310 nan 0.000 0.504 355 V N 2.891 122.782 119.914 -0.038 0.000 2.599 355 V HA 0.083 4.211 4.120 0.012 0.000 0.300 355 V C 0.732 176.773 176.094 -0.088 0.000 1.034 355 V CA -0.295 62.001 62.300 -0.006 0.000 1.115 355 V CB 0.878 32.756 31.823 0.091 0.000 0.934 355 V HN 0.346 nan 8.190 nan 0.000 0.485 356 S N 3.399 119.014 115.700 -0.141 0.000 2.563 356 S HA 0.051 4.529 4.470 0.012 0.000 0.284 356 S C 1.049 175.351 174.600 -0.496 0.000 1.331 356 S CA -0.186 57.811 58.200 -0.337 0.000 1.047 356 S CB 1.109 64.053 63.200 -0.426 0.000 0.859 356 S HN 1.056 nan 8.310 nan 0.000 0.514 357 V N 1.955 121.600 119.914 -0.448 0.000 3.623 357 V HA 0.498 4.626 4.120 0.012 0.000 0.274 357 V C 1.096 176.814 176.094 -0.626 0.000 1.244 357 V CA 0.439 62.486 62.300 -0.422 0.000 1.182 357 V CB -1.916 29.743 31.823 -0.274 0.000 0.925 357 V HN 1.415 nan 8.190 nan 0.000 0.462 358 G N -1.008 107.149 108.800 -1.072 0.000 2.570 358 G HA2 -0.110 3.858 3.960 0.012 0.000 0.686 358 G HA3 -0.110 3.858 3.960 0.012 0.000 0.686 358 G C -0.809 173.663 174.900 -0.714 0.000 1.257 358 G CA -0.589 43.723 45.100 -1.313 0.000 0.846 358 G HN 0.344 nan 8.290 nan 0.000 0.627 359 Y N -0.504 119.639 120.300 -0.262 0.000 2.597 359 Y HA 0.365 4.922 4.550 0.012 0.000 0.336 359 Y C 1.302 177.130 175.900 -0.119 0.000 1.216 359 Y CA -0.296 57.736 58.100 -0.113 0.000 1.463 359 Y CB 0.622 39.100 38.460 0.030 0.000 1.303 359 Y HN 0.647 nan 8.280 nan 0.000 0.576 360 L N 3.501 124.753 121.223 0.049 0.000 2.562 360 L HA 0.275 4.622 4.340 0.012 0.000 0.271 360 L C 0.864 177.768 176.870 0.055 0.000 1.167 360 L CA 0.158 55.002 54.840 0.006 0.000 0.917 360 L CB -0.598 41.452 42.059 -0.017 0.000 1.187 360 L HN 0.820 nan 8.230 nan 0.000 0.482 361 G N 3.995 112.814 108.800 0.033 0.000 2.247 361 G HA2 -0.188 3.779 3.960 0.012 0.000 0.260 361 G HA3 -0.188 3.779 3.960 0.012 0.000 0.260 361 G C 0.289 175.229 174.900 0.066 0.000 0.852 361 G CA 0.563 45.688 45.100 0.042 0.000 1.281 361 G HN 0.974 nan 8.290 nan 0.000 0.378 362 S N 1.358 117.105 115.700 0.078 0.000 2.600 362 S HA 0.260 4.737 4.470 0.012 0.000 0.167 362 S C -1.296 173.376 174.600 0.119 0.000 0.832 362 S CA -0.076 58.182 58.200 0.098 0.000 0.927 362 S CB 0.942 64.211 63.200 0.116 0.000 1.678 362 S HN 0.281 nan 8.310 nan 0.000 0.554 363 P HA -0.135 nan 4.420 nan 0.000 0.224 363 P C 1.284 178.645 177.300 0.101 0.000 1.142 363 P CA 1.112 64.262 63.100 0.082 0.000 0.778 363 P CB 0.180 31.909 31.700 0.048 0.000 0.764 364 E N -0.745 119.512 120.200 0.096 0.000 2.076 364 E HA -0.043 4.314 4.350 0.012 0.000 0.190 364 E C 2.023 178.695 176.600 0.121 0.000 0.979 364 E CA 0.992 57.444 56.400 0.088 0.000 0.807 364 E CB -0.773 28.965 29.700 0.063 0.000 0.761 364 E HN 0.352 nan 8.360 nan 0.000 0.454 365 L N 0.579 121.900 121.223 0.163 0.000 2.102 365 L HA -0.008 4.339 4.340 0.012 0.000 0.202 365 L C 2.309 179.434 176.870 0.424 0.000 1.076 365 L CA 1.211 56.186 54.840 0.226 0.000 0.761 365 L CB -0.797 41.344 42.059 0.138 0.000 0.921 365 L HN 0.002 nan 8.230 nan 0.000 0.444 366 T N -0.859 113.978 114.554 0.472 0.000 3.025 366 T HA -0.167 4.190 4.350 0.012 0.000 0.270 366 T C 1.583 176.485 174.700 0.336 0.000 1.126 366 T CA 1.034 63.420 62.100 0.477 0.000 1.105 366 T CB -0.104 68.889 68.868 0.208 0.000 0.884 366 T HN 0.222 nan 8.240 nan 0.000 0.522 367 E N 1.854 122.188 120.200 0.225 0.000 2.007 367 E HA -0.103 4.254 4.350 0.012 0.000 0.194 367 E C 2.141 178.813 176.600 0.120 0.000 0.999 367 E CA 1.441 57.927 56.400 0.144 0.000 0.811 367 E CB -0.013 29.749 29.700 0.103 0.000 0.762 367 E HN 0.441 nan 8.360 nan 0.000 0.450 368 K N -0.179 120.286 120.400 0.108 0.000 2.057 368 K HA -0.002 4.325 4.320 0.012 0.000 0.206 368 K C 2.181 178.782 176.600 0.001 0.000 1.050 368 K CA 1.117 57.434 56.287 0.051 0.000 0.935 368 K CB -0.156 32.369 32.500 0.042 0.000 0.715 368 K HN 0.146 nan 8.250 nan 0.000 0.439 369 A N 1.511 124.337 122.820 0.010 0.000 1.843 369 A HA 0.035 4.362 4.320 0.012 0.000 0.213 369 A C 0.678 178.083 177.584 -0.299 0.000 1.202 369 A CA 0.688 52.597 52.037 -0.213 0.000 0.607 369 A CB -0.398 18.488 19.000 -0.190 0.000 0.847 369 A HN 0.129 nan 8.150 nan 0.000 0.445 370 F N 0.570 120.581 119.950 0.102 0.000 2.396 370 F HA 0.506 5.040 4.527 0.011 0.000 0.343 370 F C 0.862 176.677 175.800 0.025 0.000 1.104 370 F CA 0.492 58.529 58.000 0.061 0.000 1.161 370 F CB 1.503 40.497 39.000 -0.010 0.000 1.146 370 F HN 0.263 nan 8.300 nan 0.000 0.522 371 T N 0.094 114.763 114.554 0.192 0.000 2.762 371 T HA 0.616 4.973 4.350 0.012 0.000 0.301 371 T C -0.890 173.863 174.700 0.088 0.000 1.299 371 T CA -1.223 60.940 62.100 0.106 0.000 1.005 371 T CB 1.592 70.492 68.868 0.054 0.000 1.377 371 T HN 0.294 nan 8.240 nan 0.000 0.504 372 M N 1.398 121.030 119.600 0.054 0.000 2.404 372 M HA 0.605 5.093 4.480 0.012 0.000 0.338 372 M C -0.920 175.397 176.300 0.028 0.000 1.150 372 M CA -1.063 54.259 55.300 0.038 0.000 1.016 372 M CB 1.124 33.739 32.600 0.024 0.000 1.672 372 M HN 0.661 nan 8.290 nan 0.000 0.448 373 I N 2.491 123.076 120.570 0.024 0.000 2.529 373 I HA 0.190 4.368 4.170 0.012 0.000 0.284 373 I C -0.659 175.466 176.117 0.013 0.000 1.088 373 I CA -0.444 60.867 61.300 0.018 0.000 1.062 373 I CB 1.812 39.823 38.000 0.019 0.000 1.218 373 I HN 0.644 nan 8.210 nan 0.000 0.442 374 D N 4.980 125.386 120.400 0.010 0.000 2.772 374 D HA -0.198 4.449 4.640 0.012 0.000 0.233 374 D C 1.202 177.505 176.300 0.005 0.000 1.143 374 D CA 1.867 55.872 54.000 0.007 0.000 0.700 374 D CB -0.910 39.894 40.800 0.007 0.000 1.076 374 D HN 1.175 nan 8.370 nan 0.000 0.430 375 G N -0.696 108.107 108.800 0.005 0.000 2.234 375 G HA2 -0.348 3.619 3.960 0.012 0.000 0.260 375 G HA3 -0.348 3.619 3.960 0.012 0.000 0.260 375 G C 0.133 175.033 174.900 0.001 0.000 0.987 375 G CA 0.562 45.663 45.100 0.002 0.000 0.625 375 G HN 0.499 nan 8.290 nan 0.000 0.532 376 E N 0.569 120.773 120.200 0.006 0.000 2.231 376 E HA 0.512 4.870 4.350 0.012 0.000 0.277 376 E C 0.512 177.124 176.600 0.020 0.000 0.999 376 E CA -0.857 55.547 56.400 0.007 0.000 0.827 376 E CB 0.957 30.661 29.700 0.006 0.000 1.101 376 E HN 0.325 nan 8.360 nan 0.000 0.393 377 R N 0.844 121.357 120.500 0.021 0.000 2.594 377 R HA 0.439 4.786 4.340 0.012 0.000 0.272 377 R C -0.516 175.839 176.300 0.092 0.000 1.074 377 R CA -0.099 56.033 56.100 0.054 0.000 1.105 377 R CB 0.820 31.138 30.300 0.029 0.000 1.008 377 R HN 0.442 nan 8.270 nan 0.000 0.472 378 A N 2.288 125.193 122.820 0.143 0.000 2.475 378 A HA 0.530 4.857 4.320 0.012 0.000 0.301 378 A C -1.922 175.776 177.584 0.190 0.000 1.059 378 A CA -0.568 51.549 52.037 0.133 0.000 0.710 378 A CB 1.472 20.512 19.000 0.066 0.000 1.288 378 A HN 0.701 nan 8.150 nan 0.000 0.408 379 Y N 0.813 121.086 120.300 -0.044 0.000 2.421 379 Y HA 0.605 5.162 4.550 0.012 0.000 0.339 379 Y C -0.716 175.082 175.900 -0.169 0.000 0.996 379 Y CA -0.848 57.113 58.100 -0.233 0.000 1.046 379 Y CB 1.730 40.025 38.460 -0.277 0.000 1.226 379 Y HN 0.615 nan 8.280 nan 0.000 0.445 380 K N 2.940 122.771 120.400 -0.948 0.000 2.276 380 K HA 0.218 4.546 4.320 0.012 0.000 0.285 380 K C 0.994 176.945 176.600 -1.081 0.000 1.062 380 K CA 0.341 56.203 56.287 -0.707 0.000 0.918 380 K CB 1.106 33.344 32.500 -0.437 0.000 1.055 380 K HN 0.794 nan 8.250 nan 0.000 0.477 381 T N -0.387 113.857 114.554 -0.517 0.000 3.023 381 T HA 0.056 4.413 4.350 0.012 0.000 0.266 381 T C 1.524 176.181 174.700 -0.072 0.000 1.093 381 T CA 0.528 62.507 62.100 -0.202 0.000 1.129 381 T CB -0.217 68.743 68.868 0.154 0.000 0.899 381 T HN 0.779 nan 8.240 nan 0.000 0.491 382 G N 1.335 110.070 108.800 -0.108 0.000 2.159 382 G HA2 -0.188 3.779 3.960 0.012 0.000 0.256 382 G HA3 -0.188 3.779 3.960 0.012 0.000 0.256 382 G C -0.408 174.490 174.900 -0.003 0.000 0.977 382 G CA 0.171 45.239 45.100 -0.054 0.000 0.652 382 G HN 0.622 nan 8.290 nan 0.000 0.531 383 D N 0.607 121.036 120.400 0.047 0.000 2.163 383 D HA 0.656 5.303 4.640 0.012 0.000 0.248 383 D C 0.429 176.710 176.300 -0.032 0.000 1.035 383 D CA 0.552 54.592 54.000 0.066 0.000 0.872 383 D CB 1.687 42.666 40.800 0.299 0.000 1.183 383 D HN 0.570 nan 8.370 nan 0.000 0.445 384 A N 0.910 123.648 122.820 -0.136 0.000 2.301 384 A HA 0.797 5.124 4.320 0.012 0.000 0.312 384 A C 0.378 177.868 177.584 -0.156 0.000 1.182 384 A CA -0.083 51.884 52.037 -0.116 0.000 0.826 384 A CB 1.246 20.185 19.000 -0.102 0.000 1.134 384 A HN 0.632 nan 8.150 nan 0.000 0.501 385 G N -0.187 108.594 108.800 -0.032 0.000 2.427 385 G HA2 0.622 4.589 3.960 0.012 0.000 0.306 385 G HA3 0.622 4.589 3.960 0.012 0.000 0.306 385 G C -1.337 173.667 174.900 0.174 0.000 1.280 385 G CA 0.168 45.282 45.100 0.025 0.000 0.837 385 G HN 1.880 nan 8.290 nan 0.000 0.482 386 Y N -2.891 117.420 120.300 0.018 0.000 2.689 386 Y HA 0.814 5.371 4.550 0.012 0.000 0.333 386 Y C -1.159 174.800 175.900 0.098 0.000 1.208 386 Y CA -1.565 56.553 58.100 0.031 0.000 1.055 386 Y CB 1.019 39.477 38.460 -0.004 0.000 1.304 386 Y HN 0.631 nan 8.280 nan 0.000 0.455 387 V N 1.095 121.106 119.914 0.161 0.000 2.815 387 V HA 0.539 4.667 4.120 0.012 0.000 0.314 387 V C -0.960 175.270 176.094 0.227 0.000 1.064 387 V CA -0.896 61.470 62.300 0.111 0.000 0.952 387 V CB 1.879 33.749 31.823 0.078 0.000 1.020 387 V HN 0.825 nan 8.190 nan 0.000 0.439 388 E N 2.700 123.035 120.200 0.225 0.000 2.502 388 E HA 0.344 4.701 4.350 0.012 0.000 0.261 388 E C -0.744 175.985 176.600 0.215 0.000 0.974 388 E CA -0.449 56.096 56.400 0.242 0.000 0.795 388 E CB 0.838 30.721 29.700 0.306 0.000 1.385 388 E HN 0.840 nan 8.360 nan 0.000 0.400 389 N N 1.822 120.627 118.700 0.175 0.000 2.727 389 N HA -0.260 4.488 4.740 0.012 0.000 0.251 389 N C 0.704 176.347 175.510 0.221 0.000 1.040 389 N CA 0.342 53.498 53.050 0.177 0.000 0.712 389 N CB -0.750 37.851 38.487 0.190 0.000 0.912 389 N HN 0.930 nan 8.380 nan 0.000 0.545 390 G N -1.345 107.562 108.800 0.179 0.000 2.220 390 G HA2 -0.334 3.633 3.960 0.012 0.000 0.269 390 G HA3 -0.334 3.633 3.960 0.012 0.000 0.269 390 G C 0.032 175.018 174.900 0.143 0.000 0.977 390 G CA 0.553 45.779 45.100 0.210 0.000 0.634 390 G HN 0.497 nan 8.290 nan 0.000 0.539 391 L N 1.023 122.241 121.223 -0.007 0.000 2.264 391 L HA 0.817 5.164 4.340 0.012 0.000 0.289 391 L C 0.144 176.808 176.870 -0.343 0.000 1.044 391 L CA -1.223 53.348 54.840 -0.447 0.000 0.807 391 L CB 1.191 42.974 42.059 -0.460 0.000 1.192 391 L HN 0.224 nan 8.230 nan 0.000 0.425 392 L N 5.545 126.494 121.223 -0.457 0.000 2.326 392 L HA 0.546 4.893 4.340 0.012 0.000 0.278 392 L C -1.155 175.326 176.870 -0.649 0.000 1.092 392 L CA 0.492 55.104 54.840 -0.380 0.000 0.810 392 L CB 0.597 42.501 42.059 -0.259 0.000 1.153 392 L HN 0.468 nan 8.230 nan 0.000 0.439 393 F N 4.270 123.877 119.950 -0.570 0.000 2.508 393 F HA 0.359 4.894 4.527 0.012 0.000 0.325 393 F C -0.803 174.774 175.800 -0.371 0.000 1.090 393 F CA -0.390 57.274 58.000 -0.559 0.000 0.945 393 F CB 1.421 39.855 39.000 -0.942 0.000 1.156 393 F HN 0.366 nan 8.300 nan 0.000 0.463 394 Y N 3.498 123.682 120.300 -0.194 0.000 2.328 394 Y HA 0.364 4.922 4.550 0.013 0.000 0.337 394 Y C 0.489 176.377 175.900 -0.020 0.000 1.008 394 Y CA -0.338 57.662 58.100 -0.167 0.000 1.129 394 Y CB 0.688 39.028 38.460 -0.200 0.000 1.185 394 Y HN 0.596 nan 8.280 nan 0.000 0.476 395 N N 3.104 121.549 118.700 -0.425 0.000 2.436 395 N HA 0.293 5.040 4.740 0.012 0.000 0.178 395 N C 0.171 175.394 175.510 -0.478 0.000 1.026 395 N CA 1.093 53.978 53.050 -0.276 0.000 0.880 395 N CB 0.726 39.151 38.487 -0.103 0.000 1.061 395 N HN 0.864 nan 8.380 nan 0.000 0.434 396 G N 0.077 108.312 108.800 -0.942 0.000 2.336 396 G HA2 0.170 4.137 3.960 0.012 0.000 0.300 396 G HA3 0.170 4.137 3.960 0.012 0.000 0.300 396 G C -1.541 173.142 174.900 -0.361 0.000 1.375 396 G CA -0.965 43.772 45.100 -0.605 0.000 0.885 396 G HN 0.014 nan 8.290 nan 0.000 0.599 397 R N 0.072 120.539 120.500 -0.055 0.000 2.543 397 R HA 0.372 4.719 4.340 0.012 0.000 0.277 397 R C 1.590 177.851 176.300 -0.065 0.000 1.074 397 R CA -0.536 55.522 56.100 -0.070 0.000 1.076 397 R CB 0.904 31.049 30.300 -0.258 0.000 0.993 397 R HN 0.420 nan 8.270 nan 0.000 0.459 398 L N 1.624 122.813 121.223 -0.057 0.000 2.127 398 L HA -0.262 4.085 4.340 0.012 0.000 0.211 398 L C 1.292 178.166 176.870 0.006 0.000 1.089 398 L CA 1.255 56.082 54.840 -0.022 0.000 0.757 398 L CB -0.288 41.756 42.059 -0.025 0.000 0.899 398 L HN 0.679 nan 8.230 nan 0.000 0.434 399 D N -0.155 120.218 120.400 -0.046 0.000 2.178 399 D HA -0.138 4.509 4.640 0.012 0.000 0.202 399 D C 1.582 177.994 176.300 0.187 0.000 0.974 399 D CA 1.166 55.168 54.000 0.002 0.000 0.841 399 D CB -0.018 40.715 40.800 -0.112 0.000 0.953 399 D HN 0.241 nan 8.370 nan 0.000 0.478 400 F N 1.282 121.268 119.950 0.061 0.000 2.725 400 F HA 0.155 4.689 4.527 0.010 0.000 0.303 400 F C 0.754 176.580 175.800 0.043 0.000 1.167 400 F CA -0.090 57.940 58.000 0.050 0.000 1.403 400 F CB -0.755 38.271 39.000 0.045 0.000 1.077 400 F HN -0.213 nan 8.300 nan 0.000 0.537 401 Q N 2.162 122.098 119.800 0.227 0.000 2.390 401 Q HA 0.285 4.632 4.340 0.012 0.000 0.249 401 Q C 0.237 176.346 176.000 0.181 0.000 0.996 401 Q CA -0.356 55.541 55.803 0.156 0.000 0.899 401 Q CB 1.660 30.460 28.738 0.105 0.000 1.216 401 Q HN 0.176 nan 8.270 nan 0.000 0.465 402 I N -0.759 119.918 120.570 0.178 0.000 2.783 402 I HA 0.525 4.702 4.170 0.012 0.000 0.312 402 I C -0.580 175.675 176.117 0.229 0.000 0.988 402 I CA -0.962 60.490 61.300 0.253 0.000 1.182 402 I CB 1.487 39.590 38.000 0.172 0.000 1.368 402 I HN 0.410 nan 8.210 nan 0.000 0.511 403 K N 4.651 125.216 120.400 0.275 0.000 2.367 403 K HA 0.689 5.017 4.320 0.012 0.000 0.263 403 K C -1.889 174.845 176.600 0.223 0.000 1.000 403 K CA -0.516 55.891 56.287 0.200 0.000 0.891 403 K CB 1.004 33.577 32.500 0.122 0.000 1.117 403 K HN 0.763 nan 8.250 nan 0.000 0.443 404 L N 3.209 124.569 121.223 0.227 0.000 2.409 404 L HA 0.335 4.683 4.340 0.012 0.000 0.262 404 L C -0.240 176.799 176.870 0.281 0.000 0.992 404 L CA -1.061 53.924 54.840 0.243 0.000 0.817 404 L CB 1.798 44.012 42.059 0.259 0.000 1.350 404 L HN 0.891 nan 8.230 nan 0.000 0.411 405 H N 2.700 121.825 119.070 0.092 0.000 2.626 405 H HA -0.179 4.384 4.556 0.012 0.000 0.317 405 H C 1.011 176.228 175.328 -0.185 0.000 1.140 405 H CA 0.896 56.946 56.048 0.003 0.000 1.134 405 H CB -0.568 29.256 29.762 0.103 0.000 1.486 405 H HN 1.018 nan 8.280 nan 0.000 0.417 406 G N 0.645 109.369 108.800 -0.128 0.000 2.380 406 G HA2 -0.318 3.650 3.960 0.012 0.000 0.298 406 G HA3 -0.318 3.650 3.960 0.012 0.000 0.298 406 G C -0.365 174.368 174.900 -0.277 0.000 0.989 406 G CA 1.089 46.052 45.100 -0.228 0.000 0.836 406 G HN 0.600 nan 8.290 nan 0.000 0.511 407 Y N -1.367 118.946 120.300 0.023 0.000 2.462 407 Y HA 0.622 5.180 4.550 0.012 0.000 0.346 407 Y C 0.592 176.552 175.900 0.101 0.000 0.976 407 Y CA -1.830 56.275 58.100 0.008 0.000 1.044 407 Y CB 1.582 39.923 38.460 -0.199 0.000 1.230 407 Y HN 0.085 nan 8.280 nan 0.000 0.455 408 R N 4.612 125.297 120.500 0.309 0.000 2.207 408 R HA 0.571 4.918 4.340 0.012 0.000 0.334 408 R C -0.807 175.609 176.300 0.193 0.000 1.013 408 R CA -0.320 55.905 56.100 0.209 0.000 0.858 408 R CB 0.393 30.782 30.300 0.148 0.000 1.094 408 R HN 0.754 nan 8.270 nan 0.000 0.457 409 M N 0.476 120.181 119.600 0.176 0.000 2.602 409 M HA 0.531 5.018 4.480 0.012 0.000 0.312 409 M C -0.891 175.465 176.300 0.095 0.000 1.181 409 M CA -0.853 54.523 55.300 0.126 0.000 0.910 409 M CB 2.388 35.062 32.600 0.124 0.000 1.723 409 M HN 0.269 nan 8.290 nan 0.000 0.459 410 E N 1.113 121.357 120.200 0.073 0.000 2.151 410 E HA 0.280 4.637 4.350 0.012 0.000 0.275 410 E C 0.060 176.696 176.600 0.059 0.000 0.936 410 E CA -0.661 55.783 56.400 0.074 0.000 0.777 410 E CB 2.043 31.781 29.700 0.063 0.000 1.108 410 E HN 0.741 nan 8.360 nan 0.000 0.401 411 L N 4.032 125.284 121.223 0.048 0.000 1.963 411 L HA -0.265 4.082 4.340 0.012 0.000 0.220 411 L C 1.653 178.537 176.870 0.023 0.000 1.076 411 L CA 2.092 56.918 54.840 -0.023 0.000 0.772 411 L CB -0.374 41.603 42.059 -0.136 0.000 0.892 411 L HN 0.661 nan 8.230 nan 0.000 0.435 412 E N -0.647 119.607 120.200 0.089 0.000 2.114 412 E HA -0.305 4.053 4.350 0.012 0.000 0.199 412 E C 2.153 178.820 176.600 0.112 0.000 1.008 412 E CA 1.796 58.271 56.400 0.124 0.000 0.810 412 E CB -0.257 29.550 29.700 0.178 0.000 0.739 412 E HN 0.616 nan 8.360 nan 0.000 0.456 413 E N 0.295 120.556 120.200 0.102 0.000 2.077 413 E HA -0.195 4.163 4.350 0.012 0.000 0.193 413 E C 2.022 178.767 176.600 0.241 0.000 0.989 413 E CA 1.108 57.592 56.400 0.139 0.000 0.800 413 E CB -0.094 29.694 29.700 0.146 0.000 0.746 413 E HN 0.279 nan 8.360 nan 0.000 0.452 414 I N 1.002 121.673 120.570 0.167 0.000 2.226 414 I HA -0.243 3.934 4.170 0.012 0.000 0.245 414 I C 2.344 178.536 176.117 0.124 0.000 1.100 414 I CA 1.269 62.661 61.300 0.154 0.000 1.374 414 I CB -0.314 37.708 38.000 0.036 0.000 1.057 414 I HN 0.151 nan 8.210 nan 0.000 0.413 415 E N -0.147 120.095 120.200 0.070 0.000 2.118 415 E HA -0.288 4.069 4.350 0.012 0.000 0.195 415 E C 2.111 178.745 176.600 0.056 0.000 0.992 415 E CA 1.167 57.591 56.400 0.039 0.000 0.804 415 E CB -0.254 29.460 29.700 0.023 0.000 0.741 415 E HN 0.562 nan 8.360 nan 0.000 0.458 416 H N 0.388 119.441 119.070 -0.027 0.000 2.293 416 H HA -0.125 4.438 4.556 0.012 0.000 0.300 416 H C 1.718 176.963 175.328 -0.138 0.000 1.082 416 H CA 1.974 57.956 56.048 -0.109 0.000 1.308 416 H CB -0.001 29.640 29.762 -0.201 0.000 1.375 416 H HN 0.302 nan 8.280 nan 0.000 0.495 417 H N -0.252 118.838 119.070 0.032 0.000 2.421 417 H HA -0.095 4.469 4.556 0.012 0.000 0.298 417 H C 2.259 177.557 175.328 -0.051 0.000 1.087 417 H CA 1.054 57.083 56.048 -0.032 0.000 1.330 417 H CB 0.062 29.854 29.762 0.051 0.000 1.388 417 H HN 0.218 nan 8.280 nan 0.000 0.526 418 L N 0.874 122.148 121.223 0.085 0.000 2.027 418 L HA -0.105 4.242 4.340 0.012 0.000 0.206 418 L C 2.160 179.045 176.870 0.025 0.000 1.074 418 L CA 1.597 56.481 54.840 0.074 0.000 0.745 418 L CB -0.382 41.713 42.059 0.060 0.000 0.898 418 L HN 0.025 nan 8.230 nan 0.000 0.433 419 R N -0.768 119.709 120.500 -0.037 0.000 2.127 419 R HA -0.132 4.216 4.340 0.012 0.000 0.238 419 R C 2.140 178.388 176.300 -0.086 0.000 1.134 419 R CA 1.186 57.252 56.100 -0.058 0.000 0.975 419 R CB -0.475 29.770 30.300 -0.092 0.000 0.865 419 R HN 0.544 nan 8.270 nan 0.000 0.447 420 A N 0.330 123.060 122.820 -0.149 0.000 2.067 420 A HA -0.073 4.255 4.320 0.012 0.000 0.219 420 A C 0.977 178.528 177.584 -0.054 0.000 1.158 420 A CA 0.504 52.462 52.037 -0.132 0.000 0.661 420 A CB -0.280 18.615 19.000 -0.175 0.000 0.801 420 A HN 0.329 nan 8.150 nan 0.000 0.452 421 C N 0.738 120.031 119.300 -0.013 0.000 2.657 421 C HA 0.407 4.874 4.460 0.012 0.000 0.404 421 C C 1.252 176.225 174.990 -0.028 0.000 1.291 421 C CA -0.677 58.345 59.018 0.005 0.000 2.218 421 C CB 0.231 28.010 27.740 0.064 0.000 2.687 421 C HN 0.516 nan 8.230 nan 0.000 0.634 422 S N 1.063 116.697 115.700 -0.111 0.000 2.573 422 S HA 0.186 4.663 4.470 0.012 0.000 0.277 422 S C 0.184 174.648 174.600 -0.228 0.000 1.346 422 S CA 0.056 58.051 58.200 -0.342 0.000 1.034 422 S CB -0.158 62.624 63.200 -0.697 0.000 0.879 422 S HN 0.918 nan 8.310 nan 0.000 0.528 423 Y N -1.995 118.358 120.300 0.089 0.000 4.897 423 Y HA -0.230 4.326 4.550 0.011 0.000 0.263 423 Y C 0.203 176.182 175.900 0.132 0.000 0.945 423 Y CA 0.137 58.312 58.100 0.125 0.000 1.858 423 Y CB -1.943 36.614 38.460 0.161 0.000 1.296 423 Y HN 0.350 nan 8.280 nan 0.000 0.490 424 V N 2.133 122.166 119.914 0.198 0.000 2.350 424 V HA 0.206 4.333 4.120 0.012 0.000 0.276 424 V C 0.845 177.000 176.094 0.101 0.000 1.028 424 V CA -0.375 62.027 62.300 0.170 0.000 0.860 424 V CB 1.655 33.563 31.823 0.142 0.000 0.990 424 V HN 0.129 nan 8.190 nan 0.000 0.453 425 E N 3.143 123.406 120.200 0.106 0.000 2.244 425 E HA 0.240 4.598 4.350 0.012 0.000 0.196 425 E C 0.873 177.499 176.600 0.042 0.000 0.939 425 E CA 0.684 57.122 56.400 0.063 0.000 0.884 425 E CB 1.253 30.995 29.700 0.070 0.000 0.850 425 E HN 0.779 nan 8.360 nan 0.000 0.481 426 G N 0.057 108.889 108.800 0.053 0.000 2.667 426 G HA2 0.646 4.614 3.960 0.012 0.000 0.298 426 G HA3 0.646 4.614 3.960 0.012 0.000 0.298 426 G C -1.492 173.425 174.900 0.029 0.000 1.377 426 G CA 0.036 45.155 45.100 0.031 0.000 0.964 426 G HN 0.161 nan 8.290 nan 0.000 0.493 427 A N -0.184 122.639 122.820 0.005 0.000 2.566 427 A HA 0.857 5.184 4.320 0.012 0.000 0.297 427 A C -1.511 176.048 177.584 -0.042 0.000 1.059 427 A CA -0.388 51.638 52.037 -0.019 0.000 0.691 427 A CB 1.845 20.842 19.000 -0.006 0.000 1.282 427 A HN 2.197 nan 8.150 nan 0.000 0.401 428 V N 2.644 122.509 119.914 -0.081 0.000 2.888 428 V HA 0.768 4.895 4.120 0.012 0.000 0.309 428 V C -1.558 174.441 176.094 -0.158 0.000 1.114 428 V CA -0.653 61.587 62.300 -0.101 0.000 0.940 428 V CB 1.721 33.492 31.823 -0.088 0.000 1.021 428 V HN 0.830 nan 8.190 nan 0.000 0.426 429 I N 5.874 126.337 120.570 -0.180 0.000 2.336 429 I HA 0.511 4.688 4.170 0.012 0.000 0.292 429 I C -0.514 175.450 176.117 -0.255 0.000 0.991 429 I CA -0.658 60.509 61.300 -0.222 0.000 1.227 429 I CB 1.962 39.841 38.000 -0.202 0.000 1.366 429 I HN 0.438 nan 8.210 nan 0.000 0.466 430 V N 8.789 128.552 119.914 -0.252 0.000 2.334 430 V HA 0.316 4.443 4.120 0.012 0.000 0.281 430 V C -2.133 173.774 176.094 -0.311 0.000 1.016 430 V CA -1.696 60.450 62.300 -0.256 0.000 0.832 430 V CB 1.195 32.900 31.823 -0.196 0.000 0.999 430 V HN 0.560 nan 8.190 nan 0.000 0.439 431 P HA 0.247 nan 4.420 nan 0.000 0.276 431 P C -0.720 176.316 177.300 -0.439 0.000 1.264 431 P CA -0.101 62.676 63.100 -0.537 0.000 0.769 431 P CB 0.960 32.141 31.700 -0.865 0.000 0.840 432 I N 4.803 125.092 120.570 -0.468 0.000 2.315 432 I HA 0.220 4.397 4.170 0.012 0.000 0.291 432 I C 1.099 177.107 176.117 -0.183 0.000 1.006 432 I CA -0.650 60.395 61.300 -0.424 0.000 1.265 432 I CB 0.907 38.353 38.000 -0.922 0.000 1.387 432 I HN 0.385 nan 8.210 nan 0.000 0.475 433 K N 6.691 127.119 120.400 0.047 0.000 2.307 433 K HA 0.430 4.758 4.320 0.012 0.000 0.263 433 K C -0.259 176.383 176.600 0.070 0.000 0.973 433 K CA -0.905 55.481 56.287 0.166 0.000 0.846 433 K CB 2.189 34.833 32.500 0.240 0.000 1.100 433 K HN 0.351 nan 8.250 nan 0.000 0.438 434 K N 3.417 123.866 120.400 0.080 0.000 2.174 434 K HA 0.263 4.590 4.320 0.012 0.000 0.275 434 K C 0.556 177.180 176.600 0.040 0.000 1.015 434 K CA 1.053 57.384 56.287 0.073 0.000 0.933 434 K CB 0.740 33.303 32.500 0.103 0.000 1.025 434 K HN 0.879 nan 8.250 nan 0.000 0.463 435 G N 4.146 112.963 108.800 0.028 0.000 2.634 435 G HA2 -0.391 3.576 3.960 0.012 0.000 0.318 435 G HA3 -0.391 3.576 3.960 0.012 0.000 0.318 435 G C 0.537 175.431 174.900 -0.010 0.000 1.207 435 G CA 0.749 45.855 45.100 0.009 0.000 0.987 435 G HN 0.791 nan 8.290 nan 0.000 0.547 436 E N 0.414 120.594 120.200 -0.032 0.000 2.562 436 E HA 0.277 4.634 4.350 0.012 0.000 0.214 436 E C 0.812 177.332 176.600 -0.133 0.000 0.979 436 E CA 0.081 56.439 56.400 -0.069 0.000 1.002 436 E CB 0.137 29.802 29.700 -0.058 0.000 1.048 436 E HN 0.432 nan 8.360 nan 0.000 0.488 437 K N -0.202 120.137 120.400 -0.102 0.000 2.238 437 K HA 0.239 4.566 4.320 0.012 0.000 0.239 437 K C -1.191 175.368 176.600 -0.069 0.000 0.987 437 K CA -0.658 55.546 56.287 -0.139 0.000 0.857 437 K CB 1.054 33.524 32.500 -0.050 0.000 1.154 437 K HN -0.052 nan 8.250 nan 0.000 0.439 438 Y N 2.190 122.497 120.300 0.011 0.000 2.480 438 Y HA -0.065 4.492 4.550 0.012 0.000 0.341 438 Y C 0.969 176.884 175.900 0.026 0.000 1.031 438 Y CA -0.558 57.540 58.100 -0.002 0.000 1.295 438 Y CB 1.057 39.520 38.460 0.005 0.000 1.162 438 Y HN 0.806 nan 8.280 nan 0.000 0.523 439 D N 3.083 123.604 120.400 0.202 0.000 2.149 439 D HA -0.083 4.565 4.640 0.012 0.000 0.206 439 D C -0.436 176.055 176.300 0.318 0.000 0.967 439 D CA 1.494 55.632 54.000 0.229 0.000 0.848 439 D CB 0.331 41.296 40.800 0.275 0.000 0.998 439 D HN 0.559 nan 8.370 nan 0.000 0.474 440 Y N -2.683 117.659 120.300 0.071 0.000 2.788 440 Y HA 0.486 5.044 4.550 0.012 0.000 0.335 440 Y C -1.704 174.177 175.900 -0.033 0.000 1.287 440 Y CA -1.396 56.725 58.100 0.034 0.000 1.068 440 Y CB 0.719 39.199 38.460 0.033 0.000 1.340 440 Y HN -0.289 nan 8.280 nan 0.000 0.449 441 L N 2.716 123.986 121.223 0.078 0.000 2.329 441 L HA 0.581 4.928 4.340 0.012 0.000 0.279 441 L C -1.200 175.644 176.870 -0.044 0.000 1.014 441 L CA -1.133 53.644 54.840 -0.105 0.000 0.814 441 L CB 1.847 43.844 42.059 -0.103 0.000 1.257 441 L HN 0.644 nan 8.230 nan 0.000 0.424 442 L N 3.279 124.398 121.223 -0.173 0.000 2.296 442 L HA 0.738 5.085 4.340 0.012 0.000 0.286 442 L C -0.226 176.459 176.870 -0.308 0.000 1.023 442 L CA -0.326 54.420 54.840 -0.157 0.000 0.812 442 L CB 1.397 43.390 42.059 -0.110 0.000 1.223 442 L HN 0.627 nan 8.230 nan 0.000 0.421 443 A N 5.523 128.029 122.820 -0.523 0.000 2.260 443 A HA 0.650 4.977 4.320 0.012 0.000 0.312 443 A C -0.748 176.556 177.584 -0.466 0.000 1.321 443 A CA -0.507 51.141 52.037 -0.648 0.000 0.928 443 A CB 0.474 18.664 19.000 -1.349 0.000 1.158 443 A HN 0.576 nan 8.150 nan 0.000 0.542 444 V N 4.426 124.166 119.914 -0.290 0.000 2.348 444 V HA 0.444 4.571 4.120 0.012 0.000 0.270 444 V C 0.162 176.161 176.094 -0.157 0.000 1.037 444 V CA -0.208 61.968 62.300 -0.206 0.000 0.872 444 V CB 0.927 32.672 31.823 -0.130 0.000 1.002 444 V HN 0.866 nan 8.190 nan 0.000 0.464 445 V N 5.991 125.809 119.914 -0.161 0.000 2.823 445 V HA 0.694 4.821 4.120 0.012 0.000 0.312 445 V C -0.580 175.575 176.094 0.102 0.000 1.072 445 V CA -0.510 61.781 62.300 -0.015 0.000 0.937 445 V CB 2.479 34.343 31.823 0.069 0.000 1.013 445 V HN 0.455 nan 8.190 nan 0.000 0.430 446 V N 7.861 127.848 119.914 0.122 0.000 2.348 446 V HA 0.419 4.547 4.120 0.012 0.000 0.270 446 V C -2.025 174.189 176.094 0.201 0.000 1.037 446 V CA -1.440 60.949 62.300 0.149 0.000 0.872 446 V CB 1.172 33.050 31.823 0.091 0.000 1.002 446 V HN 0.913 nan 8.190 nan 0.000 0.464 447 P HA 0.213 nan 4.420 nan 0.000 0.275 447 P C 0.293 177.726 177.300 0.221 0.000 1.227 447 P CA 0.280 63.548 63.100 0.280 0.000 0.781 447 P CB 1.547 33.411 31.700 0.273 0.000 0.906 448 G N 1.984 110.930 108.800 0.243 0.000 2.509 448 G HA2 0.164 4.132 3.960 0.012 0.000 0.269 448 G HA3 0.164 4.132 3.960 0.012 0.000 0.269 448 G C -0.482 174.543 174.900 0.208 0.000 1.416 448 G CA -0.498 44.711 45.100 0.183 0.000 1.052 448 G HN 0.585 nan 8.290 nan 0.000 0.542 449 E N -0.517 119.769 120.200 0.143 0.000 2.383 449 E HA 0.410 4.768 4.350 0.012 0.000 0.264 449 E C -0.268 176.451 176.600 0.199 0.000 1.050 449 E CA -0.199 56.247 56.400 0.077 0.000 0.896 449 E CB 0.465 30.175 29.700 0.016 0.000 0.982 449 E HN 0.704 nan 8.360 nan 0.000 0.424 450 H N -1.104 117.973 119.070 0.011 0.000 2.932 450 H HA 0.370 4.933 4.556 0.011 0.000 0.307 450 H C -1.022 174.165 175.328 -0.234 0.000 1.391 450 H CA -0.770 55.198 56.048 -0.132 0.000 1.130 450 H CB 1.045 30.659 29.762 -0.247 0.000 1.836 450 H HN 0.195 nan 8.280 nan 0.000 0.522 451 S N -0.104 115.457 115.700 -0.232 0.000 2.730 451 S HA 0.246 4.724 4.470 0.012 0.000 0.244 451 S C -0.461 174.045 174.600 -0.156 0.000 1.022 451 S CA -0.571 57.497 58.200 -0.218 0.000 1.014 451 S CB -0.306 62.755 63.200 -0.232 0.000 0.963 451 S HN 0.378 nan 8.310 nan 0.000 0.540 452 F N 3.426 123.479 119.950 0.173 0.000 2.553 452 F HA 0.069 4.603 4.527 0.011 0.000 0.356 452 F C 1.884 177.656 175.800 -0.048 0.000 1.142 452 F CA -0.063 57.873 58.000 -0.108 0.000 1.322 452 F CB 0.746 39.490 39.000 -0.427 0.000 1.126 452 F HN 0.164 nan 8.300 nan 0.000 0.599 453 E N 0.915 121.160 120.200 0.076 0.000 2.415 453 E HA 0.109 4.466 4.350 0.012 0.000 0.197 453 E C -0.263 176.333 176.600 -0.006 0.000 1.007 453 E CA 0.384 56.799 56.400 0.026 0.000 0.890 453 E CB 0.364 30.068 29.700 0.008 0.000 0.891 453 E HN 0.548 nan 8.360 nan 0.000 0.496 454 K N 0.708 121.041 120.400 -0.111 0.000 2.513 454 K HA 0.163 4.490 4.320 0.012 0.000 0.251 454 K C 0.260 176.674 176.600 -0.309 0.000 0.939 454 K CA -0.364 55.839 56.287 -0.140 0.000 0.793 454 K CB 2.606 35.082 32.500 -0.039 0.000 1.241 454 K HN -0.140 nan 8.250 nan 0.000 0.431 455 E N 2.558 122.665 120.200 -0.155 0.000 2.108 455 E HA -0.276 4.081 4.350 0.012 0.000 0.203 455 E C 1.379 177.816 176.600 -0.272 0.000 1.022 455 E CA 2.304 58.566 56.400 -0.231 0.000 0.823 455 E CB -0.105 29.558 29.700 -0.062 0.000 0.744 455 E HN 0.621 nan 8.360 nan 0.000 0.456 456 F N 0.706 120.553 119.950 -0.172 0.000 2.192 456 F HA -0.148 4.386 4.527 0.012 0.000 0.301 456 F C 1.862 177.483 175.800 -0.299 0.000 1.079 456 F CA 1.206 59.098 58.000 -0.181 0.000 1.303 456 F CB -0.409 38.523 39.000 -0.114 0.000 1.024 456 F HN -0.145 nan 8.300 nan 0.000 0.494 457 K N 0.491 120.131 120.400 -1.266 0.000 2.057 457 K HA -0.117 4.210 4.320 0.012 0.000 0.206 457 K C 2.059 177.844 176.600 -1.358 0.000 1.050 457 K CA 1.535 57.134 56.287 -1.147 0.000 0.935 457 K CB -0.557 31.343 32.500 -0.999 0.000 0.715 457 K HN 0.345 nan 8.250 nan 0.000 0.439 458 L N 1.334 121.683 121.223 -1.456 0.000 2.027 458 L HA -0.135 4.212 4.340 0.012 0.000 0.206 458 L C 1.983 178.373 176.870 -0.800 0.000 1.074 458 L CA 1.968 55.893 54.840 -1.525 0.000 0.745 458 L CB -0.859 40.537 42.059 -1.106 0.000 0.898 458 L HN 0.051 nan 8.230 nan 0.000 0.433 459 T N -0.802 113.432 114.554 -0.532 0.000 2.788 459 T HA -0.133 4.225 4.350 0.012 0.000 0.268 459 T C 1.957 176.371 174.700 -0.477 0.000 1.044 459 T CA 1.544 63.366 62.100 -0.463 0.000 1.139 459 T CB -0.303 68.406 68.868 -0.264 0.000 0.867 459 T HN 0.420 nan 8.240 nan 0.000 0.454 460 S N 1.251 116.723 115.700 -0.380 0.000 2.368 460 S HA 0.033 4.510 4.470 0.012 0.000 0.224 460 S C 2.604 177.058 174.600 -0.244 0.000 1.029 460 S CA 0.851 58.898 58.200 -0.254 0.000 0.988 460 S CB -0.505 62.592 63.200 -0.171 0.000 0.838 460 S HN 0.595 nan 8.310 nan 0.000 0.462 461 A N 1.608 124.226 122.820 -0.337 0.000 1.877 461 A HA -0.058 4.269 4.320 0.012 0.000 0.216 461 A C 2.074 179.622 177.584 -0.060 0.000 1.186 461 A CA 1.278 53.224 52.037 -0.153 0.000 0.620 461 A CB -0.752 18.166 19.000 -0.135 0.000 0.822 461 A HN 0.476 nan 8.150 nan 0.000 0.443 462 I N -0.648 119.842 120.570 -0.133 0.000 2.179 462 I HA -0.265 3.912 4.170 0.012 0.000 0.242 462 I C 2.473 178.541 176.117 -0.082 0.000 1.088 462 I CA 1.612 62.877 61.300 -0.058 0.000 1.357 462 I CB -0.307 37.636 38.000 -0.094 0.000 1.051 462 I HN 0.271 nan 8.210 nan 0.000 0.409 463 K N 0.644 120.919 120.400 -0.208 0.000 2.152 463 K HA -0.217 4.111 4.320 0.012 0.000 0.206 463 K C 2.194 178.771 176.600 -0.037 0.000 1.048 463 K CA 1.252 57.480 56.287 -0.097 0.000 0.933 463 K CB -0.094 32.324 32.500 -0.136 0.000 0.721 463 K HN 0.214 nan 8.250 nan 0.000 0.447 464 K N 1.073 121.444 120.400 -0.048 0.000 2.062 464 K HA -0.178 4.150 4.320 0.012 0.000 0.205 464 K C 2.075 178.674 176.600 -0.002 0.000 1.051 464 K CA 1.300 57.575 56.287 -0.020 0.000 0.941 464 K CB 0.131 32.621 32.500 -0.017 0.000 0.719 464 K HN 0.147 nan 8.250 nan 0.000 0.440 465 E N 0.451 120.659 120.200 0.012 0.000 2.072 465 E HA -0.181 4.176 4.350 0.012 0.000 0.190 465 E C 2.026 178.637 176.600 0.018 0.000 0.982 465 E CA 0.555 56.968 56.400 0.022 0.000 0.803 465 E CB 0.028 29.751 29.700 0.038 0.000 0.755 465 E HN 0.134 nan 8.360 nan 0.000 0.453 466 L N 1.948 123.188 121.223 0.029 0.000 2.083 466 L HA -0.156 4.191 4.340 0.012 0.000 0.209 466 L C 1.799 178.660 176.870 -0.014 0.000 1.083 466 L CA 1.811 56.671 54.840 0.033 0.000 0.752 466 L CB -0.717 41.391 42.059 0.083 0.000 0.899 466 L HN 0.194 nan 8.230 nan 0.000 0.433 467 N N -0.707 117.981 118.700 -0.019 0.000 2.573 467 N HA -0.140 4.607 4.740 0.012 0.000 0.187 467 N C 1.049 176.527 175.510 -0.052 0.000 1.107 467 N CA 0.366 53.388 53.050 -0.047 0.000 0.918 467 N CB 0.127 38.595 38.487 -0.032 0.000 0.966 467 N HN 0.569 nan 8.380 nan 0.000 0.448 468 E N -0.384 119.794 120.200 -0.035 0.000 2.478 468 E HA -0.008 4.349 4.350 0.012 0.000 0.194 468 E C 1.259 177.830 176.600 -0.048 0.000 1.045 468 E CA 0.262 56.643 56.400 -0.031 0.000 0.868 468 E CB 0.452 30.146 29.700 -0.011 0.000 0.885 468 E HN 0.394 nan 8.360 nan 0.000 0.505 469 R N -0.106 120.347 120.500 -0.079 0.000 2.196 469 R HA 0.264 4.611 4.340 0.012 0.000 0.186 469 R C 0.706 176.859 176.300 -0.245 0.000 1.163 469 R CA 0.006 56.023 56.100 -0.138 0.000 1.146 469 R CB 0.216 30.440 30.300 -0.126 0.000 1.113 469 R HN -0.059 nan 8.270 nan 0.000 0.513 470 L N 2.674 123.735 121.223 -0.270 0.000 2.399 470 L HA 0.413 4.761 4.340 0.012 0.000 0.265 470 L C -2.243 174.447 176.870 -0.300 0.000 1.089 470 L CA -2.363 52.285 54.840 -0.319 0.000 0.802 470 L CB 0.406 42.287 42.059 -0.296 0.000 1.180 470 L HN -0.168 nan 8.230 nan 0.000 0.454 471 P HA 0.009 nan 4.420 nan 0.000 0.271 471 P C 0.215 177.231 177.300 -0.473 0.000 1.233 471 P CA -0.283 62.519 63.100 -0.496 0.000 0.789 471 P CB 0.469 31.617 31.700 -0.920 0.000 0.951 472 N N 0.681 119.214 118.700 -0.278 0.000 2.309 472 N HA -0.169 4.578 4.740 0.012 0.000 0.182 472 N C 1.315 176.743 175.510 -0.137 0.000 1.018 472 N CA 1.155 54.120 53.050 -0.143 0.000 0.876 472 N CB -0.098 38.375 38.487 -0.024 0.000 0.972 472 N HN 0.500 nan 8.380 nan 0.000 0.434 473 Y N -1.377 118.835 120.300 -0.148 0.000 2.578 473 Y HA 0.277 4.835 4.550 0.012 0.000 0.297 473 Y C 1.935 177.804 175.900 -0.051 0.000 1.176 473 Y CA 0.097 58.110 58.100 -0.145 0.000 1.315 473 Y CB -0.335 37.870 38.460 -0.425 0.000 1.031 473 Y HN -0.055 nan 8.280 nan 0.000 0.524 474 M N 0.258 119.616 119.600 -0.405 0.000 2.492 474 M HA 0.230 4.717 4.480 0.012 0.000 0.255 474 M C 0.029 176.270 176.300 -0.100 0.000 1.139 474 M CA 0.189 55.353 55.300 -0.227 0.000 1.096 474 M CB 0.477 32.870 32.600 -0.345 0.000 1.360 474 M HN 0.099 nan 8.290 nan 0.000 0.480 475 I N 3.923 124.447 120.570 -0.077 0.000 2.505 475 I HA 0.073 4.250 4.170 0.012 0.000 0.287 475 I C -1.728 174.431 176.117 0.070 0.000 1.104 475 I CA -1.726 59.586 61.300 0.020 0.000 1.387 475 I CB 0.112 38.136 38.000 0.041 0.000 1.404 475 I HN -0.071 nan 8.210 nan 0.000 0.528 476 P HA -0.024 nan 4.420 nan 0.000 0.265 476 P C 0.257 177.644 177.300 0.146 0.000 1.193 476 P CA -0.084 63.020 63.100 0.006 0.000 0.765 476 P CB 0.927 32.458 31.700 -0.281 0.000 0.823 477 R N 2.823 123.412 120.500 0.149 0.000 2.066 477 R HA -0.019 4.328 4.340 0.012 0.000 0.232 477 R C 0.503 176.900 176.300 0.162 0.000 1.131 477 R CA 1.163 57.341 56.100 0.130 0.000 0.955 477 R CB 0.176 30.490 30.300 0.024 0.000 0.851 477 R HN 0.452 nan 8.270 nan 0.000 0.432 478 K N 0.189 120.680 120.400 0.151 0.000 2.221 478 K HA 0.274 4.601 4.320 0.012 0.000 0.258 478 K C -1.388 175.251 176.600 0.066 0.000 0.944 478 K CA -0.631 55.753 56.287 0.161 0.000 0.823 478 K CB 1.681 34.263 32.500 0.136 0.000 1.113 478 K HN -0.128 nan 8.250 nan 0.000 0.431 479 F N 1.961 121.884 119.950 -0.046 0.000 2.522 479 F HA 0.532 5.067 4.527 0.012 0.000 0.324 479 F C 0.118 175.774 175.800 -0.240 0.000 1.077 479 F CA -0.818 57.070 58.000 -0.186 0.000 0.944 479 F CB 1.852 40.721 39.000 -0.218 0.000 1.175 479 F HN 0.291 nan 8.300 nan 0.000 0.468 480 M N 2.860 122.290 119.600 -0.282 0.000 2.446 480 M HA 0.535 5.022 4.480 0.012 0.000 0.294 480 M C -2.117 173.924 176.300 -0.431 0.000 1.158 480 M CA -0.501 54.677 55.300 -0.203 0.000 0.899 480 M CB 2.164 34.713 32.600 -0.086 0.000 1.687 480 M HN 0.589 nan 8.290 nan 0.000 0.455 481 Y N 2.130 122.479 120.300 0.082 0.000 2.446 481 Y HA 0.613 5.169 4.550 0.011 0.000 0.345 481 Y C -0.474 175.462 175.900 0.060 0.000 0.984 481 Y CA -0.433 57.713 58.100 0.077 0.000 1.058 481 Y CB 1.933 40.441 38.460 0.080 0.000 1.220 481 Y HN 0.602 nan 8.280 nan 0.000 0.455 482 Q N -1.102 118.810 119.800 0.188 0.000 2.482 482 Q HA 0.389 4.736 4.340 0.012 0.000 0.286 482 Q C -0.254 175.814 176.000 0.112 0.000 1.007 482 Q CA -0.729 55.148 55.803 0.124 0.000 0.801 482 Q CB 1.656 30.437 28.738 0.072 0.000 1.455 482 Q HN 0.608 nan 8.270 nan 0.000 0.398 483 S N 0.012 115.764 115.700 0.087 0.000 2.469 483 S HA -0.006 4.471 4.470 0.012 0.000 0.238 483 S C 0.616 175.252 174.600 0.060 0.000 0.998 483 S CA 0.815 59.059 58.200 0.073 0.000 0.957 483 S CB -0.435 62.799 63.200 0.058 0.000 0.764 483 S HN 0.895 nan 8.310 nan 0.000 0.514 484 S N -0.467 115.265 115.700 0.052 0.000 2.578 484 S HA 0.606 5.083 4.470 0.012 0.000 0.272 484 S C -1.213 173.406 174.600 0.031 0.000 1.145 484 S CA -1.210 57.014 58.200 0.040 0.000 0.835 484 S CB 0.443 63.663 63.200 0.034 0.000 1.104 484 S HN 0.239 nan 8.310 nan 0.000 0.458 485 I N 2.785 123.369 120.570 0.024 0.000 2.331 485 I HA 0.387 4.564 4.170 0.012 0.000 0.292 485 I C -1.923 174.205 176.117 0.019 0.000 0.998 485 I CA -2.149 59.160 61.300 0.016 0.000 1.267 485 I CB 1.526 39.533 38.000 0.011 0.000 1.386 485 I HN 0.560 nan 8.210 nan 0.000 0.476 486 P HA 0.167 nan 4.420 nan 0.000 0.269 486 P C -1.013 176.302 177.300 0.025 0.000 1.209 486 P CA -0.123 62.989 63.100 0.020 0.000 0.776 486 P CB 0.989 32.698 31.700 0.014 0.000 0.876 487 M N 1.413 121.034 119.600 0.033 0.000 2.436 487 M HA 0.264 4.751 4.480 0.012 0.000 0.331 487 M C 1.049 177.363 176.300 0.024 0.000 1.135 487 M CA -0.581 54.744 55.300 0.041 0.000 0.987 487 M CB 2.289 34.935 32.600 0.077 0.000 1.687 487 M HN 0.398 nan 8.290 nan 0.000 0.445 488 T N -1.261 113.296 114.554 0.004 0.000 2.729 488 T HA 0.297 4.654 4.350 0.012 0.000 0.298 488 T C -2.090 172.596 174.700 -0.023 0.000 1.013 488 T CA -1.248 60.842 62.100 -0.017 0.000 0.957 488 T CB 0.016 68.857 68.868 -0.045 0.000 1.130 488 T HN 0.385 nan 8.240 nan 0.000 0.526 489 P HA 0.017 nan 4.420 nan 0.000 0.220 489 P C 1.073 178.343 177.300 -0.050 0.000 1.148 489 P CA 0.631 63.711 63.100 -0.033 0.000 0.803 489 P CB -0.053 31.622 31.700 -0.041 0.000 0.782 490 N N -1.309 117.310 118.700 -0.136 0.000 2.515 490 N HA 0.040 4.788 4.740 0.012 0.000 0.185 490 N C 1.342 176.769 175.510 -0.138 0.000 1.109 490 N CA 1.261 54.153 53.050 -0.264 0.000 0.903 490 N CB -0.351 37.670 38.487 -0.776 0.000 0.969 490 N HN 0.133 nan 8.380 nan 0.000 0.450 491 G N 0.179 108.959 108.800 -0.033 0.000 2.141 491 G HA2 -0.270 3.698 3.960 0.012 0.000 0.231 491 G HA3 -0.270 3.698 3.960 0.012 0.000 0.231 491 G C -0.022 174.931 174.900 0.088 0.000 0.984 491 G CA -0.002 45.151 45.100 0.088 0.000 0.660 491 G HN 0.339 nan 8.290 nan 0.000 0.525 492 K N -0.221 120.179 120.400 -0.000 0.000 2.139 492 K HA 0.673 5.001 4.320 0.012 0.000 0.243 492 K C 0.663 177.283 176.600 0.033 0.000 0.983 492 K CA -0.896 55.404 56.287 0.023 0.000 0.890 492 K CB 1.972 34.453 32.500 -0.030 0.000 1.090 492 K HN 0.034 nan 8.250 nan 0.000 0.445 493 V N 2.234 122.177 119.914 0.049 0.000 2.509 493 V HA -0.091 4.036 4.120 0.012 0.000 0.297 493 V C 0.231 176.342 176.094 0.028 0.000 1.014 493 V CA 0.411 62.734 62.300 0.038 0.000 1.127 493 V CB 0.153 31.998 31.823 0.037 0.000 0.925 493 V HN 0.673 nan 8.190 nan 0.000 0.480 494 D N 5.065 125.476 120.400 0.017 0.000 2.551 494 D HA 0.132 4.779 4.640 0.012 0.000 0.223 494 D C 1.393 177.695 176.300 0.005 0.000 1.144 494 D CA -0.036 53.971 54.000 0.012 0.000 1.025 494 D CB 0.246 41.051 40.800 0.009 0.000 1.085 494 D HN 0.461 nan 8.370 nan 0.000 0.506 495 R N 1.501 122.007 120.500 0.010 0.000 2.096 495 R HA -0.134 4.214 4.340 0.012 0.000 0.235 495 R C 1.738 178.032 176.300 -0.009 0.000 1.127 495 R CA 0.949 57.039 56.100 -0.017 0.000 0.968 495 R CB 0.239 30.525 30.300 -0.023 0.000 0.861 495 R HN 0.083 nan 8.270 nan 0.000 0.440 496 K N 1.008 121.419 120.400 0.017 0.000 2.026 496 K HA -0.150 4.177 4.320 0.012 0.000 0.208 496 K C 1.904 178.507 176.600 0.006 0.000 1.048 496 K CA 1.448 57.745 56.287 0.018 0.000 0.929 496 K CB -0.067 32.449 32.500 0.028 0.000 0.713 496 K HN -0.017 nan 8.250 nan 0.000 0.439 497 K N -0.003 120.399 120.400 0.004 0.000 2.026 497 K HA -0.155 4.172 4.320 0.012 0.000 0.208 497 K C 1.879 178.475 176.600 -0.006 0.000 1.048 497 K CA 1.183 57.471 56.287 0.001 0.000 0.929 497 K CB -0.145 32.357 32.500 0.003 0.000 0.713 497 K HN -0.040 nan 8.250 nan 0.000 0.439 498 L N 1.220 122.433 121.223 -0.016 0.000 1.989 498 L HA -0.174 4.173 4.340 0.012 0.000 0.211 498 L C 2.257 179.106 176.870 -0.036 0.000 1.071 498 L CA 1.379 56.201 54.840 -0.029 0.000 0.749 498 L CB -0.888 41.143 42.059 -0.047 0.000 0.890 498 L HN 0.308 nan 8.230 nan 0.000 0.431 499 L N -1.667 119.532 121.223 -0.039 0.000 2.131 499 L HA -0.143 4.204 4.340 0.012 0.000 0.210 499 L C 2.596 179.455 176.870 -0.019 0.000 1.092 499 L CA 1.871 56.687 54.840 -0.041 0.000 0.759 499 L CB -0.841 41.196 42.059 -0.037 0.000 0.903 499 L HN 0.294 nan 8.230 nan 0.000 0.435 500 S N -0.271 115.424 115.700 -0.008 0.000 2.383 500 S HA -0.177 4.301 4.470 0.012 0.000 0.227 500 S C 1.703 176.304 174.600 0.002 0.000 1.026 500 S CA 1.276 59.476 58.200 0.001 0.000 0.981 500 S CB -0.325 62.878 63.200 0.005 0.000 0.818 500 S HN 0.801 nan 8.310 nan 0.000 0.472 501 E N 0.907 121.106 120.200 -0.001 0.000 2.489 501 E HA 0.032 4.390 4.350 0.012 0.000 0.193 501 E C 1.734 178.336 176.600 0.003 0.000 1.057 501 E CA 0.768 57.170 56.400 0.004 0.000 0.866 501 E CB -0.097 29.606 29.700 0.005 0.000 0.916 501 E HN 0.598 nan 8.360 nan 0.000 0.500 502 V N -1.927 117.983 119.914 -0.006 0.000 2.825 502 V HA -0.021 4.107 4.120 0.012 0.000 0.246 502 V C 2.028 178.128 176.094 0.009 0.000 1.068 502 V CA 1.122 63.419 62.300 -0.004 0.000 1.088 502 V CB -0.196 31.608 31.823 -0.031 0.000 0.733 502 V HN 0.055 nan 8.190 nan 0.000 0.468 503 T N 1.543 116.099 114.554 0.004 0.000 2.737 503 T HA 0.238 4.595 4.350 0.012 0.000 0.265 503 T C 1.228 175.940 174.700 0.020 0.000 1.038 503 T CA 1.414 63.522 62.100 0.013 0.000 1.144 503 T CB -0.328 68.546 68.868 0.010 0.000 0.866 503 T HN 0.830 nan 8.240 nan 0.000 0.434 504 A N 0.000 122.830 122.820 0.017 0.000 2.254 504 A HA 0.000 4.327 4.320 0.012 0.000 0.244 504 A CA 0.000 52.048 52.037 0.019 0.000 0.836 504 A CB 0.000 19.010 19.000 0.016 0.000 0.831 504 A HN 0.000 nan 8.150 nan 0.000 0.486