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 3i0s_1_A DATA FIRST_RESID 0 DATA SEQUENCE SPISPIETVP VKLKPGMDGP KVKQWPLTEE KIKALVEICT EMEKEGKISK DATA SEQUENCE IGPENPYNTP VFAIKKKDST KWRKLVDFRE LNKRTQDFWE VQLGIPHPAG DATA SEQUENCE LKKKKSVTVL DVGDAYFSVP LDEDFRKYTA FTIPSINNET PGIRYQYNVL DATA SEQUENCE PQGWKGSPAI FQSSMTKILE PFRKQNPDIV IYQYMDDLYV GSDLEIGQHR DATA SEQUENCE TKIEELRQHL LRWGLTTPDK KHQKEPPFLW MGYELHPDKW TVQPIVLPEK DATA SEQUENCE DSWTVNDIQK LVGKLNWASQ IYPGIKVRQL CKLLRGTKAL TEVIPLTEEA DATA SEQUENCE ELELAENREI LKEPVHGVYY DPSKDLIAEI QKQGQGQWTY QIYQEPFKNL DATA SEQUENCE KTGKYARMRG AHTNDVKQLT EAVQKITTES IVIWGKTPKF KLPIQKETWE DATA SEQUENCE TWWTEYWQAT WIPEWEFVNT PPLVKLWYQL EKEPIVGAET FYVDGAANRE DATA SEQUENCE TKLGKAGYVT NRGRQKVVTL TDTTNQKTEL QAIYLALQDS GLEVNIVTDS DATA SEQUENCE QYALGIIQAQ PDQSESELVN QIIEQLIKKE KVYLAWVPAH KGIGGNEQVD DATA SEQUENCE KLVSAGIR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.642 174.600 0.070 0.000 1.055 0 S CA 0.000 58.234 58.200 0.057 0.000 1.107 0 S CB 0.000 63.246 63.200 0.077 0.000 0.593 1 P HA 0.702 nan 4.420 nan 0.000 0.274 1 P C -0.761 176.608 177.300 0.115 0.000 1.246 1 P CA -0.576 62.572 63.100 0.081 0.000 0.795 1 P CB 0.353 32.096 31.700 0.072 0.000 1.006 2 I N -0.057 120.581 120.570 0.113 0.000 2.555 2 I HA 0.131 4.303 4.170 0.002 0.000 0.275 2 I C 0.478 176.680 176.117 0.141 0.000 1.082 2 I CA -1.227 60.157 61.300 0.140 0.000 1.167 2 I CB -0.447 37.631 38.000 0.131 0.000 1.312 2 I HN 0.314 nan 8.210 nan 0.000 0.493 3 S N 7.764 123.565 115.700 0.167 0.000 3.805 3 S HA -0.070 4.402 4.470 0.002 0.000 0.456 3 S C -0.874 173.844 174.600 0.196 0.000 1.125 3 S CA -0.214 58.108 58.200 0.203 0.000 0.905 3 S CB 0.433 63.762 63.200 0.215 0.000 0.653 3 S HN 0.480 nan 8.310 nan 0.000 0.483 4 P HA 0.014 nan 4.420 nan 0.000 0.237 4 P C 0.925 178.370 177.300 0.241 0.000 1.178 4 P CA 0.090 63.290 63.100 0.167 0.000 0.766 4 P CB -0.456 31.288 31.700 0.073 0.000 0.876 5 I N -1.587 119.187 120.570 0.340 0.000 2.948 5 I HA 0.091 4.262 4.170 0.002 0.000 0.290 5 I C 0.464 176.673 176.117 0.154 0.000 1.226 5 I CA -0.023 61.451 61.300 0.290 0.000 1.413 5 I CB -0.255 37.797 38.000 0.087 0.000 1.352 5 I HN -0.104 nan 8.210 nan 0.000 0.597 6 E N 2.870 123.141 120.200 0.118 0.000 2.537 6 E HA -0.089 4.262 4.350 0.002 0.000 0.269 6 E C -0.188 176.449 176.600 0.062 0.000 1.038 6 E CA 0.654 57.102 56.400 0.079 0.000 0.977 6 E CB 0.413 30.145 29.700 0.053 0.000 0.973 6 E HN 0.700 nan 8.360 nan 0.000 0.456 7 T N 1.235 115.829 114.554 0.065 0.000 2.922 7 T HA 0.283 4.635 4.350 0.002 0.000 0.285 7 T C -0.547 174.187 174.700 0.057 0.000 1.005 7 T CA -0.674 61.467 62.100 0.067 0.000 1.061 7 T CB 0.878 69.792 68.868 0.077 0.000 1.007 7 T HN 0.112 nan 8.240 nan 0.000 0.502 8 V N 7.312 127.263 119.914 0.061 0.000 2.350 8 V HA 0.349 4.471 4.120 0.002 0.000 0.276 8 V C -1.876 174.264 176.094 0.077 0.000 1.028 8 V CA -1.791 60.548 62.300 0.064 0.000 0.860 8 V CB 1.225 33.089 31.823 0.068 0.000 0.990 8 V HN 0.770 nan 8.190 nan 0.000 0.453 9 P HA 0.206 nan 4.420 nan 0.000 0.268 9 P C -0.816 176.513 177.300 0.047 0.000 1.204 9 P CA 0.165 63.302 63.100 0.062 0.000 0.768 9 P CB 1.263 32.993 31.700 0.050 0.000 0.842 10 V N 4.068 123.991 119.914 0.015 0.000 2.823 10 V HA 0.486 4.608 4.120 0.002 0.000 0.312 10 V C 0.236 176.293 176.094 -0.062 0.000 1.072 10 V CA -0.649 61.592 62.300 -0.098 0.000 0.937 10 V CB 2.391 33.993 31.823 -0.368 0.000 1.013 10 V HN 0.480 nan 8.190 nan 0.000 0.430 11 K N 2.555 122.903 120.400 -0.087 0.000 2.435 11 K HA 0.683 5.005 4.320 0.002 0.000 0.251 11 K C -1.122 175.500 176.600 0.037 0.000 0.954 11 K CA -0.840 55.464 56.287 0.028 0.000 0.820 11 K CB 2.724 35.214 32.500 -0.016 0.000 1.292 11 K HN 0.416 nan 8.250 nan 0.000 0.436 12 L N 1.423 122.680 121.223 0.057 0.000 2.482 12 L HA 0.253 4.595 4.340 0.002 0.000 0.242 12 L C 0.382 177.234 176.870 -0.030 0.000 1.210 12 L CA -0.356 54.479 54.840 -0.009 0.000 0.819 12 L CB 0.212 42.186 42.059 -0.142 0.000 1.203 12 L HN 0.356 nan 8.230 nan 0.000 0.495 13 K N 1.541 121.923 120.400 -0.031 0.000 2.276 13 K HA 0.225 4.547 4.320 0.002 0.000 0.283 13 K C -2.243 174.347 176.600 -0.016 0.000 1.044 13 K CA -1.670 54.598 56.287 -0.032 0.000 0.944 13 K CB 0.351 32.835 32.500 -0.025 0.000 1.012 13 K HN 0.265 nan 8.250 nan 0.000 0.472 14 P HA -0.172 nan 4.420 nan 0.000 0.263 14 P C 0.477 177.781 177.300 0.007 0.000 1.162 14 P CA 0.893 63.993 63.100 -0.001 0.000 0.758 14 P CB 0.200 31.897 31.700 -0.005 0.000 0.773 15 G N 1.884 110.695 108.800 0.017 0.000 2.249 15 G HA2 -0.257 3.705 3.960 0.002 0.000 0.273 15 G HA3 -0.257 3.705 3.960 0.002 0.000 0.273 15 G C -0.060 174.855 174.900 0.026 0.000 1.036 15 G CA 0.132 45.246 45.100 0.023 0.000 0.824 15 G HN 0.525 nan 8.290 nan 0.000 0.504 16 M N -0.626 118.988 119.600 0.023 0.000 2.501 16 M HA 0.445 4.926 4.480 0.002 0.000 0.293 16 M C -1.261 175.054 176.300 0.024 0.000 1.192 16 M CA -0.842 54.472 55.300 0.024 0.000 0.886 16 M CB 2.282 34.888 32.600 0.010 0.000 1.710 16 M HN 0.116 nan 8.290 nan 0.000 0.457 17 D N 0.523 120.954 120.400 0.052 0.000 2.350 17 D HA 0.615 5.256 4.640 0.002 0.000 0.238 17 D C 0.012 176.347 176.300 0.059 0.000 0.989 17 D CA 0.086 54.143 54.000 0.096 0.000 0.921 17 D CB 1.980 42.895 40.800 0.192 0.000 1.297 17 D HN 0.706 nan 8.370 nan 0.000 0.490 18 G N 1.123 109.919 108.800 -0.006 0.000 2.794 18 G HA2 0.259 4.220 3.960 0.002 0.000 0.249 18 G HA3 0.259 4.220 3.960 0.002 0.000 0.249 18 G C -2.202 172.777 174.900 0.133 0.000 1.236 18 G CA -0.612 44.370 45.100 -0.196 0.000 0.880 18 G HN 0.426 nan 8.290 nan 0.000 0.586 19 P HA 0.351 nan 4.420 nan 0.000 0.278 19 P C -0.789 176.713 177.300 0.337 0.000 1.258 19 P CA -0.424 62.812 63.100 0.227 0.000 0.811 19 P CB 1.265 33.084 31.700 0.198 0.000 1.063 20 K N 0.148 120.689 120.400 0.235 0.000 3.413 20 K HA 0.216 4.537 4.320 0.002 0.000 0.180 20 K C -0.484 176.200 176.600 0.141 0.000 1.038 20 K CA -0.324 56.077 56.287 0.191 0.000 0.864 20 K CB 0.974 33.564 32.500 0.150 0.000 0.739 20 K HN 0.257 nan 8.250 nan 0.000 0.477 21 V N 0.863 120.865 119.914 0.147 0.000 2.583 21 V HA 0.298 4.419 4.120 0.002 0.000 0.287 21 V C -0.040 176.131 176.094 0.127 0.000 1.051 21 V CA -0.452 61.924 62.300 0.125 0.000 1.010 21 V CB 0.534 32.427 31.823 0.118 0.000 0.988 21 V HN 0.405 nan 8.190 nan 0.000 0.478 22 K N 4.106 124.579 120.400 0.121 0.000 2.355 22 K HA 0.342 4.663 4.320 0.002 0.000 0.270 22 K C -0.199 176.494 176.600 0.155 0.000 1.003 22 K CA -0.325 56.034 56.287 0.120 0.000 0.957 22 K CB 0.640 33.207 32.500 0.111 0.000 0.939 22 K HN 0.772 nan 8.250 nan 0.000 0.482 23 Q N 3.568 123.451 119.800 0.138 0.000 2.294 23 Q HA 0.065 4.406 4.340 0.002 0.000 0.257 23 Q C -1.229 174.886 176.000 0.192 0.000 0.955 23 Q CA -0.495 55.410 55.803 0.171 0.000 0.936 23 Q CB 0.648 29.470 28.738 0.139 0.000 1.188 23 Q HN 0.720 nan 8.270 nan 0.000 0.420 24 W N 5.887 127.216 121.300 0.048 0.000 2.112 24 W HA 0.266 4.928 4.660 0.002 0.000 0.349 24 W C -2.291 174.261 176.519 0.055 0.000 1.289 24 W CA -1.734 55.634 57.345 0.039 0.000 1.256 24 W CB 0.667 30.139 29.460 0.020 0.000 1.148 24 W HN 0.558 nan 8.180 nan 0.000 0.590 25 P HA 0.100 nan 4.420 nan 0.000 0.275 25 P C -0.679 176.677 177.300 0.094 0.000 1.227 25 P CA -0.179 62.806 63.100 -0.193 0.000 0.781 25 P CB 0.745 32.207 31.700 -0.398 0.000 0.906 26 L N 1.692 122.981 121.223 0.110 0.000 2.313 26 L HA 0.504 4.845 4.340 0.002 0.000 0.268 26 L C 1.087 178.017 176.870 0.099 0.000 1.010 26 L CA -0.564 54.378 54.840 0.171 0.000 0.814 26 L CB 0.629 42.777 42.059 0.148 0.000 1.304 26 L HN 0.390 nan 8.230 nan 0.000 0.441 27 T N -2.822 111.797 114.554 0.108 0.000 2.813 27 T HA 0.172 4.523 4.350 0.002 0.000 0.297 27 T C 0.954 175.654 174.700 -0.000 0.000 1.036 27 T CA -0.359 61.777 62.100 0.061 0.000 1.044 27 T CB 0.766 69.685 68.868 0.086 0.000 0.993 27 T HN 0.570 nan 8.240 nan 0.000 0.535 28 E N 0.559 120.754 120.200 -0.009 0.000 2.152 28 E HA -0.138 4.213 4.350 0.002 0.000 0.192 28 E C 2.155 178.701 176.600 -0.090 0.000 0.983 28 E CA 1.357 57.733 56.400 -0.040 0.000 0.818 28 E CB -0.015 29.672 29.700 -0.022 0.000 0.758 28 E HN 0.913 nan 8.360 nan 0.000 0.467 29 E N 1.312 121.463 120.200 -0.082 0.000 2.077 29 E HA -0.181 4.170 4.350 0.002 0.000 0.193 29 E C 1.822 178.150 176.600 -0.454 0.000 0.989 29 E CA 0.936 57.243 56.400 -0.156 0.000 0.800 29 E CB -0.136 29.574 29.700 0.017 0.000 0.746 29 E HN 0.046 nan 8.360 nan 0.000 0.452 30 K N 0.882 121.038 120.400 -0.406 0.000 2.002 30 K HA -0.073 4.249 4.320 0.002 0.000 0.209 30 K C 2.223 178.581 176.600 -0.404 0.000 1.048 30 K CA 1.548 57.496 56.287 -0.565 0.000 0.930 30 K CB -0.197 32.154 32.500 -0.248 0.000 0.714 30 K HN 0.131 nan 8.250 nan 0.000 0.438 31 I N 1.244 121.687 120.570 -0.211 0.000 2.248 31 I HA -0.341 3.830 4.170 0.002 0.000 0.248 31 I C 2.529 178.548 176.117 -0.163 0.000 1.107 31 I CA 1.405 62.625 61.300 -0.132 0.000 1.373 31 I CB -0.356 37.601 38.000 -0.072 0.000 1.055 31 I HN 0.245 nan 8.210 nan 0.000 0.418 32 K N 1.279 121.551 120.400 -0.213 0.000 2.031 32 K HA -0.109 4.212 4.320 0.002 0.000 0.205 32 K C 2.312 178.759 176.600 -0.255 0.000 1.049 32 K CA 1.247 57.420 56.287 -0.189 0.000 0.939 32 K CB -0.091 32.311 32.500 -0.163 0.000 0.717 32 K HN 0.224 nan 8.250 nan 0.000 0.438 33 A N 1.451 123.986 122.820 -0.475 0.000 1.917 33 A HA -0.192 4.129 4.320 0.002 0.000 0.219 33 A C 2.121 179.528 177.584 -0.295 0.000 1.182 33 A CA 1.589 53.291 52.037 -0.558 0.000 0.633 33 A CB -0.742 17.459 19.000 -1.332 0.000 0.819 33 A HN 0.338 nan 8.150 nan 0.000 0.448 34 L N -0.830 120.242 121.223 -0.251 0.000 2.056 34 L HA -0.144 4.197 4.340 0.002 0.000 0.207 34 L C 2.521 179.364 176.870 -0.047 0.000 1.078 34 L CA 0.985 55.764 54.840 -0.102 0.000 0.749 34 L CB -0.445 41.591 42.059 -0.038 0.000 0.901 34 L HN 0.244 nan 8.230 nan 0.000 0.433 35 V N -0.190 119.693 119.914 -0.052 0.000 2.392 35 V HA -0.302 3.819 4.120 0.002 0.000 0.249 35 V C 2.354 178.433 176.094 -0.025 0.000 1.059 35 V CA 1.883 64.178 62.300 -0.009 0.000 1.051 35 V CB -0.459 31.353 31.823 -0.019 0.000 0.658 35 V HN 0.475 nan 8.190 nan 0.000 0.455 36 E N -0.236 119.930 120.200 -0.057 0.000 2.072 36 E HA -0.128 4.223 4.350 0.002 0.000 0.190 36 E C 2.199 178.769 176.600 -0.050 0.000 0.982 36 E CA 1.279 57.651 56.400 -0.047 0.000 0.803 36 E CB -0.151 29.519 29.700 -0.050 0.000 0.755 36 E HN 0.548 nan 8.360 nan 0.000 0.453 37 I N 0.692 121.228 120.570 -0.057 0.000 2.226 37 I HA -0.315 3.856 4.170 0.002 0.000 0.245 37 I C 2.380 178.435 176.117 -0.104 0.000 1.100 37 I CA 0.701 61.965 61.300 -0.061 0.000 1.374 37 I CB -0.265 37.711 38.000 -0.041 0.000 1.057 37 I HN 0.257 nan 8.210 nan 0.000 0.413 38 C N 0.420 119.651 119.300 -0.116 0.000 2.446 38 C HA -0.140 4.322 4.460 0.002 0.000 0.277 38 C C 3.191 178.023 174.990 -0.265 0.000 1.275 38 C CA 1.678 60.536 59.018 -0.267 0.000 1.727 38 C CB -1.218 26.315 27.740 -0.346 0.000 2.010 38 C HN 0.628 nan 8.230 nan 0.000 0.486 39 T N -0.666 113.828 114.554 -0.101 0.000 2.951 39 T HA -0.169 4.182 4.350 0.002 0.000 0.268 39 T C 1.513 176.174 174.700 -0.065 0.000 1.073 39 T CA 1.882 63.958 62.100 -0.039 0.000 1.134 39 T CB -0.298 68.580 68.868 0.016 0.000 0.884 39 T HN 0.551 nan 8.240 nan 0.000 0.479 40 E N 1.278 121.431 120.200 -0.080 0.000 2.031 40 E HA -0.061 4.290 4.350 0.002 0.000 0.193 40 E C 2.241 178.772 176.600 -0.115 0.000 0.994 40 E CA 1.438 57.790 56.400 -0.081 0.000 0.800 40 E CB -0.532 29.122 29.700 -0.077 0.000 0.752 40 E HN 0.580 nan 8.360 nan 0.000 0.447 41 M N 0.146 119.645 119.600 -0.170 0.000 2.149 41 M HA -0.178 4.304 4.480 0.002 0.000 0.261 41 M C 2.395 178.590 176.300 -0.174 0.000 1.064 41 M CA 1.887 57.057 55.300 -0.217 0.000 1.102 41 M CB -0.278 32.151 32.600 -0.286 0.000 1.369 41 M HN 0.223 nan 8.290 nan 0.000 0.408 42 E N 0.513 120.612 120.200 -0.168 0.000 2.047 42 E HA -0.202 4.149 4.350 0.002 0.000 0.191 42 E C 1.912 178.491 176.600 -0.036 0.000 0.987 42 E CA 1.004 57.354 56.400 -0.083 0.000 0.799 42 E CB 0.207 29.907 29.700 0.001 0.000 0.752 42 E HN 0.214 nan 8.360 nan 0.000 0.449 43 K N 0.923 121.300 120.400 -0.037 0.000 2.020 43 K HA -0.206 4.115 4.320 0.002 0.000 0.212 43 K C 1.919 178.504 176.600 -0.024 0.000 1.050 43 K CA 1.888 58.162 56.287 -0.023 0.000 0.929 43 K CB -0.471 32.013 32.500 -0.025 0.000 0.714 43 K HN 0.346 nan 8.250 nan 0.000 0.443 44 E N -0.724 119.450 120.200 -0.044 0.000 2.515 44 E HA -0.027 4.324 4.350 0.002 0.000 0.201 44 E C 1.076 177.666 176.600 -0.017 0.000 1.071 44 E CA 0.520 56.899 56.400 -0.036 0.000 0.880 44 E CB -0.049 29.612 29.700 -0.064 0.000 0.828 44 E HN 0.547 nan 8.360 nan 0.000 0.540 45 G N 1.138 109.929 108.800 -0.015 0.000 2.217 45 G HA2 -0.386 3.575 3.960 0.002 0.000 0.246 45 G HA3 -0.386 3.575 3.960 0.002 0.000 0.246 45 G C 0.991 175.904 174.900 0.022 0.000 0.990 45 G CA 0.511 45.619 45.100 0.013 0.000 0.627 45 G HN 0.256 nan 8.290 nan 0.000 0.522 46 K N 0.140 120.533 120.400 -0.011 0.000 2.152 46 K HA 0.127 4.448 4.320 0.002 0.000 0.206 46 K C 1.441 178.025 176.600 -0.027 0.000 1.048 46 K CA 1.635 57.927 56.287 0.008 0.000 0.933 46 K CB -0.140 32.287 32.500 -0.122 0.000 0.721 46 K HN 0.835 nan 8.250 nan 0.000 0.447 47 I N -4.692 115.819 120.570 -0.100 0.000 3.239 47 I HA 0.434 4.606 4.170 0.002 0.000 0.314 47 I C -0.859 175.272 176.117 0.024 0.000 1.126 47 I CA -1.104 60.131 61.300 -0.108 0.000 0.973 47 I CB 2.583 40.404 38.000 -0.298 0.000 1.252 47 I HN -0.383 nan 8.210 nan 0.000 0.463 48 S N 0.751 116.525 115.700 0.124 0.000 2.540 48 S HA 0.434 4.905 4.470 0.002 0.000 0.275 48 S C -0.899 173.808 174.600 0.178 0.000 1.123 48 S CA -0.834 57.459 58.200 0.154 0.000 0.907 48 S CB 2.032 65.275 63.200 0.072 0.000 1.081 48 S HN 0.508 nan 8.310 nan 0.000 0.476 49 K N 2.116 122.534 120.400 0.030 0.000 2.237 49 K HA 0.521 4.843 4.320 0.002 0.000 0.270 49 K C -0.350 176.143 176.600 -0.178 0.000 1.015 49 K CA -0.174 55.943 56.287 -0.284 0.000 0.949 49 K CB 0.352 32.638 32.500 -0.357 0.000 0.976 49 K HN 0.617 nan 8.250 nan 0.000 0.472 50 I N -1.370 119.067 120.570 -0.222 0.000 3.042 50 I HA 0.548 4.719 4.170 0.002 0.000 0.310 50 I C 0.413 176.440 176.117 -0.149 0.000 1.117 50 I CA -1.270 59.947 61.300 -0.139 0.000 1.003 50 I CB 1.700 39.642 38.000 -0.096 0.000 1.228 50 I HN 0.572 nan 8.210 nan 0.000 0.443 51 G N 1.218 109.953 108.800 -0.108 0.000 2.570 51 G HA2 0.456 4.417 3.960 0.002 0.000 0.276 51 G HA3 0.456 4.417 3.960 0.002 0.000 0.276 51 G C -2.035 172.806 174.900 -0.099 0.000 1.346 51 G CA -0.898 44.141 45.100 -0.101 0.000 1.034 51 G HN 0.644 nan 8.290 nan 0.000 0.512 52 P HA 0.132 nan 4.420 nan 0.000 0.272 52 P C 0.991 178.243 177.300 -0.080 0.000 1.408 52 P CA 0.087 63.138 63.100 -0.082 0.000 0.996 52 P CB 0.778 32.434 31.700 -0.074 0.000 1.481 53 E N 0.090 120.244 120.200 -0.077 0.000 2.072 53 E HA -0.127 4.224 4.350 0.002 0.000 0.191 53 E C 0.763 177.302 176.600 -0.102 0.000 0.985 53 E CA 0.725 57.078 56.400 -0.078 0.000 0.801 53 E CB -1.597 28.064 29.700 -0.064 0.000 0.750 53 E HN 0.136 nan 8.360 nan 0.000 0.452 54 N N 3.058 121.701 118.700 -0.096 0.000 2.411 54 N HA -0.029 4.713 4.740 0.002 0.000 0.261 54 N C -1.737 173.668 175.510 -0.176 0.000 1.248 54 N CA -0.999 51.981 53.050 -0.115 0.000 0.885 54 N CB 1.090 39.548 38.487 -0.050 0.000 1.062 54 N HN -0.032 nan 8.380 nan 0.000 0.471 55 P HA 0.125 nan 4.420 nan 0.000 0.268 55 P C -0.791 176.265 177.300 -0.407 0.000 1.329 55 P CA 0.074 62.934 63.100 -0.400 0.000 0.899 55 P CB 0.060 31.457 31.700 -0.505 0.000 1.378 56 Y N 0.725 121.034 120.300 0.015 0.000 2.376 56 Y HA 0.523 5.074 4.550 0.003 0.000 0.325 56 Y C 1.018 176.966 175.900 0.079 0.000 1.199 56 Y CA -0.640 57.496 58.100 0.059 0.000 1.206 56 Y CB 0.954 39.453 38.460 0.065 0.000 1.229 56 Y HN -0.115 nan 8.280 nan 0.000 0.480 57 N N -0.166 118.712 118.700 0.296 0.000 2.446 57 N HA 0.330 5.071 4.740 0.002 0.000 0.272 57 N C -1.980 173.675 175.510 0.241 0.000 1.127 57 N CA -0.341 52.850 53.050 0.235 0.000 0.896 57 N CB 1.878 40.461 38.487 0.159 0.000 1.658 57 N HN 0.627 nan 8.380 nan 0.000 0.483 58 T N 2.867 117.573 114.554 0.254 0.000 2.848 58 T HA 0.441 4.792 4.350 0.002 0.000 0.285 58 T C -2.726 172.061 174.700 0.145 0.000 0.995 58 T CA -0.921 61.292 62.100 0.188 0.000 0.970 58 T CB 1.919 70.885 68.868 0.163 0.000 0.976 58 T HN 0.353 nan 8.240 nan 0.000 0.441 59 P HA 0.060 nan 4.420 nan 0.000 0.263 59 P C -0.869 176.474 177.300 0.071 0.000 1.168 59 P CA -0.015 63.149 63.100 0.107 0.000 0.759 59 P CB 0.298 32.040 31.700 0.070 0.000 0.782 60 V N 3.825 123.830 119.914 0.151 0.000 2.628 60 V HA 0.587 4.708 4.120 0.002 0.000 0.306 60 V C -0.282 175.967 176.094 0.258 0.000 1.045 60 V CA -0.462 61.917 62.300 0.133 0.000 0.905 60 V CB 1.535 33.474 31.823 0.194 0.000 0.997 60 V HN 0.387 nan 8.190 nan 0.000 0.436 61 F N 1.862 121.825 119.950 0.021 0.000 2.664 61 F HA 0.924 5.453 4.527 0.002 0.000 0.329 61 F C -0.277 175.565 175.800 0.070 0.000 1.090 61 F CA -1.076 56.958 58.000 0.056 0.000 0.978 61 F CB 2.111 41.140 39.000 0.048 0.000 1.378 61 F HN 0.672 nan 8.300 nan 0.000 0.495 62 A N 2.925 125.255 122.820 -0.815 0.000 2.429 62 A HA 0.713 5.035 4.320 0.002 0.000 0.289 62 A C -1.663 175.644 177.584 -0.462 0.000 1.043 62 A CA -0.420 51.368 52.037 -0.415 0.000 0.722 62 A CB 0.675 19.520 19.000 -0.260 0.000 1.243 62 A HN 0.646 nan 8.150 nan 0.000 0.415 63 I N -0.283 120.240 120.570 -0.078 0.000 2.863 63 I HA 0.719 4.890 4.170 0.002 0.000 0.311 63 I C 0.734 176.771 176.117 -0.133 0.000 1.026 63 I CA -0.880 60.390 61.300 -0.050 0.000 1.077 63 I CB 0.622 38.630 38.000 0.012 0.000 1.262 63 I HN 0.421 nan 8.210 nan 0.000 0.461 64 K N 1.583 121.735 120.400 -0.413 0.000 2.293 64 K HA 0.360 4.681 4.320 0.002 0.000 0.198 64 K C -0.284 176.068 176.600 -0.413 0.000 1.066 64 K CA 0.857 56.682 56.287 -0.769 0.000 1.070 64 K CB -0.130 31.945 32.500 -0.709 0.000 1.374 64 K HN 0.664 nan 8.250 nan 0.000 0.461 65 K N 0.540 120.761 120.400 -0.298 0.000 2.582 65 K HA 0.159 4.481 4.320 0.002 0.000 0.259 65 K C -1.582 174.941 176.600 -0.127 0.000 0.973 65 K CA -0.300 55.878 56.287 -0.181 0.000 0.880 65 K CB 1.085 33.477 32.500 -0.180 0.000 1.310 65 K HN -0.019 nan 8.250 nan 0.000 0.443 66 K N 3.572 123.921 120.400 -0.085 0.000 2.049 66 K HA -0.136 4.186 4.320 0.002 0.000 0.246 66 K C 0.206 176.768 176.600 -0.063 0.000 1.240 66 K CA 1.629 57.879 56.287 -0.062 0.000 1.305 66 K CB -0.518 31.956 32.500 -0.043 0.000 0.861 66 K HN 0.876 nan 8.250 nan 0.000 0.407 67 D N 0.005 120.363 120.400 -0.070 0.000 3.136 67 D HA -0.203 4.438 4.640 0.002 0.000 0.223 67 D C 0.306 176.560 176.300 -0.077 0.000 1.109 67 D CA 1.553 55.516 54.000 -0.062 0.000 2.081 67 D CB -1.001 39.771 40.800 -0.046 0.000 1.281 67 D HN 0.452 nan 8.370 nan 0.000 0.553 68 S N -1.272 114.377 115.700 -0.085 0.000 2.562 68 S HA 0.418 4.889 4.470 0.002 0.000 0.256 68 S C 0.808 175.331 174.600 -0.128 0.000 1.248 68 S CA 1.563 59.710 58.200 -0.089 0.000 0.988 68 S CB 1.051 64.206 63.200 -0.075 0.000 1.035 68 S HN 0.384 nan 8.310 nan 0.000 0.548 69 T N 0.429 114.911 114.554 -0.121 0.000 3.399 69 T HA 0.240 4.592 4.350 0.002 0.000 0.305 69 T C -0.296 174.318 174.700 -0.142 0.000 0.983 69 T CA -0.469 61.544 62.100 -0.145 0.000 0.967 69 T CB -0.114 68.706 68.868 -0.079 0.000 1.186 69 T HN 0.659 nan 8.240 nan 0.000 0.504 70 K N -0.539 119.777 120.400 -0.140 0.000 2.240 70 K HA 0.654 4.975 4.320 0.002 0.000 0.237 70 K C -1.126 175.362 176.600 -0.188 0.000 1.027 70 K CA -0.853 55.393 56.287 -0.068 0.000 0.937 70 K CB 1.230 33.726 32.500 -0.007 0.000 1.171 70 K HN 0.033 nan 8.250 nan 0.000 0.479 71 W N 0.080 121.358 121.300 -0.037 0.000 2.689 71 W HA 0.472 5.133 4.660 0.002 0.000 0.340 71 W C -0.388 176.101 176.519 -0.050 0.000 1.060 71 W CA -0.728 56.585 57.345 -0.053 0.000 1.218 71 W CB 1.940 31.364 29.460 -0.061 0.000 1.410 71 W HN 0.390 nan 8.180 nan 0.000 0.528 72 R N 2.113 122.743 120.500 0.217 0.000 2.670 72 R HA 0.432 4.773 4.340 0.002 0.000 0.289 72 R C -0.816 175.553 176.300 0.115 0.000 0.965 72 R CA -1.319 54.854 56.100 0.122 0.000 0.899 72 R CB 2.301 32.638 30.300 0.061 0.000 1.173 72 R HN 0.357 nan 8.270 nan 0.000 0.456 73 K N 3.753 124.197 120.400 0.074 0.000 2.211 73 K HA 0.338 4.660 4.320 0.002 0.000 0.275 73 K C -0.948 175.673 176.600 0.035 0.000 1.024 73 K CA -0.404 55.903 56.287 0.033 0.000 0.887 73 K CB 0.812 33.314 32.500 0.004 0.000 1.084 73 K HN 0.491 nan 8.250 nan 0.000 0.463 74 L N 5.122 126.368 121.223 0.039 0.000 2.305 74 L HA 0.397 4.739 4.340 0.002 0.000 0.284 74 L C -0.896 175.961 176.870 -0.022 0.000 1.013 74 L CA -1.246 53.625 54.840 0.051 0.000 0.819 74 L CB 1.843 43.987 42.059 0.142 0.000 1.227 74 L HN 0.457 nan 8.230 nan 0.000 0.417 75 V N 1.978 121.806 119.914 -0.143 0.000 2.370 75 V HA 0.169 4.290 4.120 0.002 0.000 0.283 75 V C -0.286 175.561 176.094 -0.412 0.000 1.023 75 V CA -0.516 61.556 62.300 -0.379 0.000 0.857 75 V CB 1.870 33.278 31.823 -0.692 0.000 0.985 75 V HN 0.599 nan 8.190 nan 0.000 0.443 76 D N 3.769 123.990 120.400 -0.300 0.000 2.494 76 D HA 0.270 4.911 4.640 0.002 0.000 0.217 76 D C 0.344 176.586 176.300 -0.096 0.000 1.153 76 D CA -0.274 53.644 54.000 -0.138 0.000 0.954 76 D CB 0.294 41.068 40.800 -0.044 0.000 1.034 76 D HN 0.358 nan 8.370 nan 0.000 0.518 77 F N 2.128 122.129 119.950 0.085 0.000 2.769 77 F HA 0.177 4.705 4.527 0.002 0.000 0.304 77 F C 2.049 177.919 175.800 0.118 0.000 1.158 77 F CA -0.062 58.008 58.000 0.118 0.000 1.398 77 F CB -0.113 38.983 39.000 0.160 0.000 1.094 77 F HN 0.288 nan 8.300 nan 0.000 0.553 78 R N 0.182 120.815 120.500 0.222 0.000 2.136 78 R HA -0.281 4.061 4.340 0.002 0.000 0.242 78 R C 2.033 178.431 176.300 0.164 0.000 1.131 78 R CA 2.146 58.338 56.100 0.154 0.000 0.937 78 R CB -0.590 29.765 30.300 0.091 0.000 0.863 78 R HN 0.190 nan 8.270 nan 0.000 0.435 79 E N 0.979 121.279 120.200 0.167 0.000 2.077 79 E HA -0.167 4.185 4.350 0.002 0.000 0.193 79 E C 1.814 178.522 176.600 0.180 0.000 0.989 79 E CA 0.923 57.415 56.400 0.153 0.000 0.800 79 E CB -0.197 29.589 29.700 0.144 0.000 0.746 79 E HN 0.193 nan 8.360 nan 0.000 0.452 80 L N 0.577 121.956 121.223 0.261 0.000 2.141 80 L HA -0.043 4.298 4.340 0.002 0.000 0.209 80 L C 1.493 178.526 176.870 0.272 0.000 1.094 80 L CA 1.545 56.539 54.840 0.256 0.000 0.763 80 L CB -0.513 41.738 42.059 0.320 0.000 0.908 80 L HN 0.071 nan 8.230 nan 0.000 0.437 81 N N 0.310 119.171 118.700 0.267 0.000 2.244 81 N HA -0.202 4.539 4.740 0.002 0.000 0.183 81 N C 1.684 177.260 175.510 0.111 0.000 1.016 81 N CA 1.257 54.417 53.050 0.183 0.000 0.866 81 N CB -0.225 38.347 38.487 0.143 0.000 0.980 81 N HN 0.469 nan 8.380 nan 0.000 0.430 82 K N 0.880 121.343 120.400 0.105 0.000 2.486 82 K HA 0.074 4.396 4.320 0.002 0.000 0.194 82 K C 1.017 177.652 176.600 0.058 0.000 1.033 82 K CA 0.507 56.834 56.287 0.066 0.000 1.004 82 K CB 0.275 32.812 32.500 0.062 0.000 0.798 82 K HN 0.070 nan 8.250 nan 0.000 0.495 83 R N -0.308 120.240 120.500 0.080 0.000 2.404 83 R HA 0.121 4.462 4.340 0.002 0.000 0.237 83 R C -0.162 176.176 176.300 0.063 0.000 0.907 83 R CA -0.035 56.095 56.100 0.051 0.000 1.063 83 R CB 0.994 31.313 30.300 0.031 0.000 1.134 83 R HN -0.026 nan 8.270 nan 0.000 0.529 84 T N 2.541 117.173 114.554 0.129 0.000 2.897 84 T HA 0.053 4.405 4.350 0.002 0.000 0.294 84 T C 0.194 174.883 174.700 -0.018 0.000 1.004 84 T CA -0.475 61.721 62.100 0.160 0.000 1.106 84 T CB 1.343 70.419 68.868 0.347 0.000 0.949 84 T HN 0.223 nan 8.240 nan 0.000 0.520 85 Q N 2.542 122.259 119.800 -0.138 0.000 2.616 85 Q HA 0.005 4.346 4.340 0.002 0.000 0.269 85 Q C -0.797 174.964 176.000 -0.398 0.000 1.148 85 Q CA -0.071 55.558 55.803 -0.291 0.000 1.003 85 Q CB 0.389 28.866 28.738 -0.435 0.000 1.322 85 Q HN 0.449 nan 8.270 nan 0.000 0.518 86 D N 0.488 120.686 120.400 -0.335 0.000 2.313 86 D HA 0.319 4.961 4.640 0.002 0.000 0.247 86 D C -0.637 175.380 176.300 -0.472 0.000 1.094 86 D CA 0.009 53.856 54.000 -0.256 0.000 0.925 86 D CB 0.502 41.239 40.800 -0.105 0.000 1.188 86 D HN 0.361 nan 8.370 nan 0.000 0.430 87 F N -0.418 119.477 119.950 -0.091 0.000 2.611 87 F HA 0.329 4.858 4.527 0.003 0.000 0.374 87 F C 0.519 176.357 175.800 0.063 0.000 1.110 87 F CA -1.222 56.755 58.000 -0.039 0.000 1.090 87 F CB 0.917 39.847 39.000 -0.117 0.000 1.388 87 F HN 0.250 nan 8.300 nan 0.000 0.501 88 W N 2.270 123.644 121.300 0.123 0.000 2.238 88 W HA 0.152 4.813 4.660 0.002 0.000 0.321 88 W C -0.267 176.275 176.519 0.039 0.000 1.293 88 W CA -0.737 56.637 57.345 0.048 0.000 1.204 88 W CB 0.759 30.237 29.460 0.031 0.000 1.167 88 W HN 0.421 nan 8.180 nan 0.000 0.553 89 E N 3.237 122.869 120.200 -0.946 0.000 2.608 89 E HA -0.113 4.239 4.350 0.002 0.000 0.259 89 E C 1.139 177.363 176.600 -0.626 0.000 0.951 89 E CA 0.250 56.165 56.400 -0.809 0.000 0.945 89 E CB 1.065 30.216 29.700 -0.916 0.000 0.916 89 E HN 0.409 nan 8.360 nan 0.000 0.477 90 V N 2.688 122.423 119.914 -0.298 0.000 2.214 90 V HA -0.240 3.881 4.120 0.002 0.000 0.245 90 V C 1.106 177.146 176.094 -0.091 0.000 1.047 90 V CA 1.864 64.076 62.300 -0.147 0.000 0.998 90 V CB -0.348 31.418 31.823 -0.095 0.000 0.633 90 V HN 0.577 nan 8.190 nan 0.000 0.446 91 Q N -0.686 119.075 119.800 -0.065 0.000 2.295 91 Q HA 0.345 4.686 4.340 0.002 0.000 0.259 91 Q C -0.351 175.653 176.000 0.007 0.000 0.966 91 Q CA -0.325 55.493 55.803 0.025 0.000 0.763 91 Q CB 1.257 30.074 28.738 0.131 0.000 1.283 91 Q HN 0.116 nan 8.270 nan 0.000 0.445 92 L N 1.825 123.045 121.223 -0.005 0.000 2.622 92 L HA 0.416 4.758 4.340 0.002 0.000 0.233 92 L C 0.819 177.702 176.870 0.021 0.000 1.156 92 L CA 1.490 56.314 54.840 -0.026 0.000 0.866 92 L CB -1.186 40.872 42.059 -0.001 0.000 0.980 92 L HN 0.728 nan 8.230 nan 0.000 0.448 93 G N -0.461 108.376 108.800 0.062 0.000 2.466 93 G HA2 0.477 4.439 3.960 0.002 0.000 0.291 93 G HA3 0.477 4.439 3.960 0.002 0.000 0.291 93 G C -1.427 173.545 174.900 0.120 0.000 1.460 93 G CA -0.581 44.561 45.100 0.069 0.000 0.791 93 G HN 0.019 nan 8.290 nan 0.000 0.505 94 I N -1.003 119.637 120.570 0.116 0.000 2.509 94 I HA 0.693 4.864 4.170 0.002 0.000 0.293 94 I C -2.149 174.007 176.117 0.064 0.000 1.020 94 I CA -2.457 58.946 61.300 0.172 0.000 1.088 94 I CB 2.103 40.226 38.000 0.206 0.000 1.267 94 I HN 0.290 nan 8.210 nan 0.000 0.430 95 P HA -0.030 nan 4.420 nan 0.000 0.266 95 P C -0.882 176.311 177.300 -0.177 0.000 1.193 95 P CA 0.393 63.358 63.100 -0.225 0.000 0.770 95 P CB 0.392 31.781 31.700 -0.519 0.000 0.836 96 H N 3.098 121.960 119.070 -0.348 0.000 2.473 96 H HA 0.161 4.718 4.556 0.002 0.000 0.327 96 H C -1.649 173.301 175.328 -0.630 0.000 1.105 96 H CA -1.917 53.847 56.048 -0.473 0.000 1.280 96 H CB 1.461 30.945 29.762 -0.463 0.000 1.450 96 H HN 0.146 nan 8.280 nan 0.000 0.492 97 P HA -0.153 nan 4.420 nan 0.000 0.216 97 P C 1.017 177.908 177.300 -0.681 0.000 1.150 97 P CA 1.940 64.441 63.100 -0.998 0.000 0.843 97 P CB 0.003 30.696 31.700 -1.678 0.000 0.787 98 A N -0.724 121.758 122.820 -0.564 0.000 2.225 98 A HA 0.016 4.338 4.320 0.002 0.000 0.215 98 A C 2.136 179.879 177.584 0.265 0.000 1.164 98 A CA 1.646 53.718 52.037 0.059 0.000 0.710 98 A CB -1.446 17.760 19.000 0.344 0.000 0.780 98 A HN 0.335 nan 8.150 nan 0.000 0.473 99 G N -1.135 107.632 108.800 -0.054 0.000 3.020 99 G HA2 0.381 4.343 3.960 0.002 0.000 0.217 99 G HA3 0.381 4.343 3.960 0.002 0.000 0.217 99 G C 0.406 175.347 174.900 0.069 0.000 1.144 99 G CA -0.370 44.655 45.100 -0.125 0.000 0.760 99 G HN 0.369 nan 8.290 nan 0.000 0.548 100 L N 1.757 123.020 121.223 0.067 0.000 2.410 100 L HA 0.250 4.591 4.340 0.002 0.000 0.273 100 L C 0.320 177.274 176.870 0.140 0.000 1.152 100 L CA -0.289 54.564 54.840 0.022 0.000 0.855 100 L CB 0.814 42.800 42.059 -0.123 0.000 1.129 100 L HN -0.006 nan 8.230 nan 0.000 0.463 101 K N 3.013 123.461 120.400 0.079 0.000 2.295 101 K HA 0.179 4.500 4.320 0.002 0.000 0.270 101 K C -0.187 176.358 176.600 -0.092 0.000 1.011 101 K CA -0.620 55.704 56.287 0.062 0.000 0.953 101 K CB 0.844 33.371 32.500 0.045 0.000 0.956 101 K HN 0.417 nan 8.250 nan 0.000 0.477 102 K N 2.329 122.698 120.400 -0.053 0.000 2.401 102 K HA 0.010 4.331 4.320 0.002 0.000 0.278 102 K C -0.333 176.216 176.600 -0.086 0.000 1.018 102 K CA 0.165 56.380 56.287 -0.121 0.000 0.981 102 K CB 0.516 33.034 32.500 0.030 0.000 0.933 102 K HN 0.246 nan 8.250 nan 0.000 0.477 103 K N 3.259 123.595 120.400 -0.107 0.000 2.203 103 K HA 0.180 4.501 4.320 0.002 0.000 0.251 103 K C 0.497 177.087 176.600 -0.016 0.000 0.944 103 K CA -0.534 55.731 56.287 -0.038 0.000 0.829 103 K CB 1.603 34.090 32.500 -0.022 0.000 1.125 103 K HN 0.464 nan 8.250 nan 0.000 0.430 104 K N 0.414 120.814 120.400 0.000 0.000 2.026 104 K HA -0.071 4.251 4.320 0.002 0.000 0.208 104 K C 0.817 177.391 176.600 -0.044 0.000 1.048 104 K CA 1.174 57.456 56.287 -0.008 0.000 0.929 104 K CB 0.092 32.592 32.500 0.000 0.000 0.713 104 K HN 0.442 nan 8.250 nan 0.000 0.439 105 S N 0.005 115.657 115.700 -0.080 0.000 2.548 105 S HA 0.446 4.917 4.470 0.002 0.000 0.276 105 S C -1.697 172.822 174.600 -0.136 0.000 1.129 105 S CA -0.867 57.183 58.200 -0.249 0.000 0.931 105 S CB 1.820 64.645 63.200 -0.625 0.000 1.068 105 S HN 0.003 nan 8.310 nan 0.000 0.480 106 V N 3.826 123.730 119.914 -0.017 0.000 2.760 106 V HA 0.905 5.027 4.120 0.002 0.000 0.309 106 V C -0.651 175.578 176.094 0.225 0.000 1.077 106 V CA 0.134 62.539 62.300 0.174 0.000 0.910 106 V CB 1.858 33.771 31.823 0.150 0.000 1.008 106 V HN 1.021 nan 8.190 nan 0.000 0.424 107 T N 4.719 119.393 114.554 0.200 0.000 2.900 107 T HA 0.709 5.060 4.350 0.002 0.000 0.295 107 T C -1.321 173.288 174.700 -0.152 0.000 1.044 107 T CA -0.428 61.737 62.100 0.108 0.000 0.995 107 T CB 1.709 70.699 68.868 0.203 0.000 1.072 107 T HN 0.819 nan 8.240 nan 0.000 0.473 108 V N 5.655 125.400 119.914 -0.283 0.000 2.370 108 V HA 0.500 4.621 4.120 0.002 0.000 0.279 108 V C -0.077 175.868 176.094 -0.249 0.000 1.029 108 V CA -0.651 61.355 62.300 -0.490 0.000 0.870 108 V CB 0.877 32.271 31.823 -0.715 0.000 0.984 108 V HN 0.756 nan 8.190 nan 0.000 0.451 109 L N 5.170 126.245 121.223 -0.246 0.000 2.334 109 L HA 0.733 5.075 4.340 0.002 0.000 0.272 109 L C -0.317 176.467 176.870 -0.143 0.000 1.020 109 L CA -0.610 54.147 54.840 -0.139 0.000 0.812 109 L CB 1.832 43.828 42.059 -0.106 0.000 1.264 109 L HN 0.714 nan 8.230 nan 0.000 0.439 110 D N 0.909 121.265 120.400 -0.073 0.000 2.738 110 D HA 0.365 5.006 4.640 0.002 0.000 0.237 110 D C -0.910 175.385 176.300 -0.010 0.000 1.123 110 D CA -0.505 53.467 54.000 -0.046 0.000 0.856 110 D CB 2.598 43.374 40.800 -0.040 0.000 1.552 110 D HN 0.127 nan 8.370 nan 0.000 0.480 111 V N 1.222 121.147 119.914 0.018 0.000 2.530 111 V HA 0.404 4.526 4.120 0.002 0.000 0.282 111 V C 1.311 177.415 176.094 0.017 0.000 1.048 111 V CA -0.314 62.019 62.300 0.055 0.000 0.997 111 V CB 1.159 33.083 31.823 0.168 0.000 0.987 111 V HN 0.725 nan 8.190 nan 0.000 0.477 112 G N 2.919 111.739 108.800 0.032 0.000 2.354 112 G HA2 0.355 4.316 3.960 0.002 0.000 0.266 112 G HA3 0.355 4.316 3.960 0.002 0.000 0.266 112 G C 0.006 174.930 174.900 0.040 0.000 1.242 112 G CA -0.189 44.925 45.100 0.023 0.000 0.923 112 G HN 0.906 nan 8.290 nan 0.000 0.476 113 D N 1.068 121.474 120.400 0.011 0.000 2.705 113 D HA -0.242 4.399 4.640 0.002 0.000 0.240 113 D C 1.652 177.937 176.300 -0.026 0.000 1.137 113 D CA 0.940 54.972 54.000 0.053 0.000 0.677 113 D CB -1.239 39.694 40.800 0.221 0.000 1.049 113 D HN 0.703 nan 8.370 nan 0.000 0.427 114 A N -0.064 122.619 122.820 -0.228 0.000 1.882 114 A HA -0.316 4.006 4.320 0.002 0.000 0.220 114 A C 1.960 179.426 177.584 -0.197 0.000 1.253 114 A CA 2.154 53.958 52.037 -0.387 0.000 0.664 114 A CB -1.117 17.158 19.000 -1.208 0.000 0.838 114 A HN 0.628 nan 8.150 nan 0.000 0.460 115 Y N -2.230 117.762 120.300 -0.513 0.000 2.224 115 Y HA -0.226 4.326 4.550 0.002 0.000 0.289 115 Y C 2.289 178.067 175.900 -0.204 0.000 1.146 115 Y CA 0.828 58.682 58.100 -0.411 0.000 1.182 115 Y CB -0.312 37.790 38.460 -0.597 0.000 0.983 115 Y HN 0.363 nan 8.280 nan 0.000 0.524 116 F N -0.785 119.284 119.950 0.199 0.000 2.407 116 F HA -0.114 4.414 4.527 0.002 0.000 0.299 116 F C 2.272 178.169 175.800 0.161 0.000 1.097 116 F CA 0.680 58.784 58.000 0.174 0.000 1.422 116 F CB -0.711 38.366 39.000 0.129 0.000 1.067 116 F HN -0.197 nan 8.300 nan 0.000 0.539 117 S N -0.481 115.404 115.700 0.309 0.000 2.603 117 S HA 0.063 4.534 4.470 0.002 0.000 0.229 117 S C 0.461 175.211 174.600 0.249 0.000 0.972 117 S CA 0.349 58.705 58.200 0.260 0.000 0.935 117 S CB -0.348 63.000 63.200 0.246 0.000 0.769 117 S HN 0.095 nan 8.310 nan 0.000 0.536 118 V N 2.007 122.075 119.914 0.257 0.000 2.638 118 V HA 0.586 4.708 4.120 0.002 0.000 0.306 118 V C -2.933 173.270 176.094 0.181 0.000 1.052 118 V CA -2.589 59.839 62.300 0.213 0.000 0.885 118 V CB 2.494 34.452 31.823 0.225 0.000 0.999 118 V HN -0.125 nan 8.190 nan 0.000 0.424 119 P HA 0.307 nan 4.420 nan 0.000 0.274 119 P C -1.150 176.222 177.300 0.120 0.000 1.237 119 P CA -0.393 62.791 63.100 0.140 0.000 0.793 119 P CB 1.455 33.229 31.700 0.124 0.000 0.977 120 L N 1.547 122.840 121.223 0.117 0.000 2.313 120 L HA 0.422 4.763 4.340 0.002 0.000 0.283 120 L C -0.298 176.637 176.870 0.108 0.000 1.013 120 L CA -0.697 54.198 54.840 0.092 0.000 0.816 120 L CB 0.686 42.782 42.059 0.062 0.000 1.236 120 L HN 0.222 nan 8.230 nan 0.000 0.419 121 D N 3.535 124.000 120.400 0.108 0.000 2.982 121 D HA -0.137 4.505 4.640 0.002 0.000 0.222 121 D C 1.037 177.436 176.300 0.165 0.000 1.124 121 D CA 0.878 54.957 54.000 0.131 0.000 0.810 121 D CB 0.782 41.659 40.800 0.129 0.000 1.152 121 D HN 0.727 nan 8.370 nan 0.000 0.538 122 E N 3.186 123.461 120.200 0.125 0.000 2.086 122 E HA -0.240 4.111 4.350 0.002 0.000 0.200 122 E C 0.894 177.559 176.600 0.108 0.000 1.012 122 E CA 1.447 57.909 56.400 0.103 0.000 0.812 122 E CB -0.053 29.695 29.700 0.079 0.000 0.743 122 E HN 0.689 nan 8.360 nan 0.000 0.453 123 D N -0.705 119.776 120.400 0.136 0.000 2.378 123 D HA -0.080 4.561 4.640 0.002 0.000 0.227 123 D C 1.178 177.611 176.300 0.222 0.000 1.012 123 D CA 0.442 54.525 54.000 0.138 0.000 0.905 123 D CB -0.036 40.855 40.800 0.152 0.000 0.895 123 D HN 0.111 nan 8.370 nan 0.000 0.532 124 F N 1.105 121.101 119.950 0.077 0.000 2.653 124 F HA 0.141 4.669 4.527 0.003 0.000 0.288 124 F C 2.084 177.913 175.800 0.049 0.000 1.121 124 F CA -0.047 58.042 58.000 0.149 0.000 1.384 124 F CB 0.278 39.328 39.000 0.083 0.000 1.115 124 F HN -0.277 nan 8.300 nan 0.000 0.599 125 R N 1.053 121.578 120.500 0.042 0.000 2.117 125 R HA -0.237 4.105 4.340 0.002 0.000 0.243 125 R C 2.024 178.262 176.300 -0.103 0.000 1.143 125 R CA 2.035 58.134 56.100 -0.002 0.000 0.968 125 R CB -0.736 29.601 30.300 0.062 0.000 0.863 125 R HN 0.369 nan 8.270 nan 0.000 0.444 126 K N 0.113 120.375 120.400 -0.230 0.000 2.211 126 K HA -0.180 4.141 4.320 0.002 0.000 0.204 126 K C 1.227 177.635 176.600 -0.320 0.000 1.047 126 K CA 1.692 57.824 56.287 -0.258 0.000 0.935 126 K CB -0.424 31.877 32.500 -0.332 0.000 0.728 126 K HN 0.291 nan 8.250 nan 0.000 0.452 127 Y N 2.013 122.056 120.300 -0.428 0.000 2.583 127 Y HA -0.018 4.533 4.550 0.002 0.000 0.293 127 Y C 1.909 177.643 175.900 -0.276 0.000 1.157 127 Y CA 0.838 58.577 58.100 -0.602 0.000 1.315 127 Y CB -0.003 37.855 38.460 -1.004 0.000 1.021 127 Y HN 0.299 nan 8.280 nan 0.000 0.536 128 T N -2.519 112.033 114.554 -0.003 0.000 3.144 128 T HA 0.408 4.760 4.350 0.002 0.000 0.249 128 T C 0.934 175.911 174.700 0.462 0.000 1.089 128 T CA -0.049 62.199 62.100 0.246 0.000 0.989 128 T CB -0.439 68.585 68.868 0.259 0.000 0.992 128 T HN 0.218 nan 8.240 nan 0.000 0.540 129 A N 1.991 124.998 122.820 0.311 0.000 2.591 129 A HA 0.435 4.756 4.320 0.002 0.000 0.244 129 A C 0.096 177.926 177.584 0.410 0.000 1.031 129 A CA -0.107 52.101 52.037 0.284 0.000 0.767 129 A CB -0.834 18.285 19.000 0.198 0.000 0.942 129 A HN 0.775 nan 8.150 nan 0.000 0.514 130 F N -0.126 119.939 119.950 0.193 0.000 2.664 130 F HA 0.879 5.408 4.527 0.003 0.000 0.329 130 F C -0.235 175.643 175.800 0.129 0.000 1.090 130 F CA -1.040 57.056 58.000 0.158 0.000 0.978 130 F CB 1.393 40.487 39.000 0.157 0.000 1.378 130 F HN 0.271 nan 8.300 nan 0.000 0.495 131 T N 2.541 117.193 114.554 0.163 0.000 2.965 131 T HA 0.491 4.842 4.350 0.002 0.000 0.306 131 T C -0.532 174.243 174.700 0.125 0.000 0.991 131 T CA -0.331 61.790 62.100 0.035 0.000 1.001 131 T CB 0.701 69.592 68.868 0.039 0.000 0.984 131 T HN 0.602 nan 8.240 nan 0.000 0.446 132 I N 5.721 126.345 120.570 0.090 0.000 2.436 132 I HA 0.251 4.422 4.170 0.002 0.000 0.289 132 I C -1.852 174.288 176.117 0.039 0.000 1.083 132 I CA -1.973 59.391 61.300 0.106 0.000 1.372 132 I CB 0.301 38.367 38.000 0.110 0.000 1.408 132 I HN 0.285 nan 8.210 nan 0.000 0.516 133 P HA 0.162 nan 4.420 nan 0.000 0.276 133 P C -0.367 176.928 177.300 -0.009 0.000 1.244 133 P CA -0.439 62.667 63.100 0.010 0.000 0.801 133 P CB 1.050 32.760 31.700 0.016 0.000 1.006 134 S N 0.903 116.588 115.700 -0.025 0.000 2.652 134 S HA 0.383 4.855 4.470 0.002 0.000 0.267 134 S C 0.681 175.262 174.600 -0.031 0.000 1.201 134 S CA -0.814 57.368 58.200 -0.031 0.000 0.996 134 S CB -0.266 62.912 63.200 -0.037 0.000 1.054 134 S HN 0.340 nan 8.310 nan 0.000 0.561 135 I N 2.035 122.586 120.570 -0.031 0.000 2.494 135 I HA 0.236 4.408 4.170 0.002 0.000 0.289 135 I C 0.288 176.385 176.117 -0.034 0.000 1.106 135 I CA -0.038 61.245 61.300 -0.029 0.000 1.369 135 I CB -1.616 36.368 38.000 -0.025 0.000 1.410 135 I HN 0.668 nan 8.210 nan 0.000 0.523 136 N N 3.968 122.644 118.700 -0.040 0.000 6.841 136 N HA -0.290 4.452 4.740 0.002 0.000 0.420 136 N C 1.007 176.478 175.510 -0.065 0.000 0.944 136 N CA 1.076 54.093 53.050 -0.056 0.000 1.444 136 N CB -0.351 38.108 38.487 -0.047 0.000 0.807 136 N HN 0.874 nan 8.380 nan 0.000 0.332 137 N N 0.538 119.191 118.700 -0.078 0.000 2.060 137 N HA -0.221 4.520 4.740 0.002 0.000 0.195 137 N C -0.362 175.114 175.510 -0.057 0.000 1.028 137 N CA 1.808 54.813 53.050 -0.076 0.000 0.861 137 N CB -0.216 38.224 38.487 -0.078 0.000 1.029 137 N HN 0.665 nan 8.380 nan 0.000 0.428 138 E N 0.373 120.543 120.200 -0.049 0.000 2.485 138 E HA 0.003 4.354 4.350 0.002 0.000 0.266 138 E C -0.085 176.490 176.600 -0.041 0.000 1.137 138 E CA 1.072 57.447 56.400 -0.042 0.000 1.010 138 E CB 0.098 29.776 29.700 -0.036 0.000 0.986 138 E HN 0.351 nan 8.360 nan 0.000 0.460 139 T N 0.084 114.614 114.554 -0.040 0.000 0.542 139 T HA -0.099 4.252 4.350 0.002 0.000 0.774 139 T C -2.503 172.169 174.700 -0.046 0.000 0.992 139 T CA -0.475 61.600 62.100 -0.042 0.000 4.076 139 T CB -0.948 67.895 68.868 -0.042 0.000 2.303 139 T HN 0.377 nan 8.240 nan 0.000 0.398 140 P HA 0.409 nan 4.420 nan 0.000 0.268 140 P C 0.815 178.079 177.300 -0.060 0.000 1.205 140 P CA 0.059 63.126 63.100 -0.055 0.000 0.771 140 P CB 0.393 32.056 31.700 -0.062 0.000 0.858 141 G N 2.229 110.995 108.800 -0.057 0.000 2.684 141 G HA2 0.307 4.269 3.960 0.002 0.000 0.255 141 G HA3 0.307 4.269 3.960 0.002 0.000 0.255 141 G C -0.173 174.669 174.900 -0.097 0.000 1.219 141 G CA -0.694 44.371 45.100 -0.059 0.000 0.901 141 G HN 0.439 nan 8.290 nan 0.000 0.548 142 I N 0.274 120.778 120.570 -0.111 0.000 2.472 142 I HA 0.348 4.520 4.170 0.002 0.000 0.290 142 I C 0.275 176.215 176.117 -0.295 0.000 1.016 142 I CA -0.338 60.837 61.300 -0.208 0.000 1.348 142 I CB 1.066 38.958 38.000 -0.181 0.000 1.417 142 I HN 0.174 nan 8.210 nan 0.000 0.521 143 R N 5.637 125.863 120.500 -0.456 0.000 2.513 143 R HA 0.539 4.881 4.340 0.002 0.000 0.301 143 R C -1.589 174.322 176.300 -0.648 0.000 0.968 143 R CA -0.828 55.005 56.100 -0.445 0.000 0.872 143 R CB 2.091 32.232 30.300 -0.264 0.000 1.177 143 R HN 0.474 nan 8.270 nan 0.000 0.444 144 Y N 0.561 120.521 120.300 -0.566 0.000 2.633 144 Y HA 0.358 4.909 4.550 0.003 0.000 0.339 144 Y C 0.304 176.013 175.900 -0.317 0.000 1.045 144 Y CA -0.723 57.080 58.100 -0.495 0.000 1.098 144 Y CB 2.121 40.156 38.460 -0.710 0.000 1.296 144 Y HN 0.455 nan 8.280 nan 0.000 0.494 145 Q N -0.338 119.531 119.800 0.114 0.000 2.511 145 Q HA 0.492 4.834 4.340 0.002 0.000 0.289 145 Q C -2.172 173.953 176.000 0.207 0.000 1.021 145 Q CA -1.040 54.895 55.803 0.221 0.000 0.785 145 Q CB 2.023 30.840 28.738 0.132 0.000 1.472 145 Q HN 0.670 nan 8.270 nan 0.000 0.411 146 Y N 0.948 121.389 120.300 0.234 0.000 2.301 146 Y HA 0.247 4.799 4.550 0.002 0.000 0.325 146 Y C 0.487 176.459 175.900 0.120 0.000 1.203 146 Y CA 0.324 58.539 58.100 0.190 0.000 1.255 146 Y CB 1.427 39.987 38.460 0.167 0.000 1.232 146 Y HN 0.778 nan 8.280 nan 0.000 0.501 147 N N 0.014 118.877 118.700 0.271 0.000 2.227 147 N HA 0.133 4.875 4.740 0.002 0.000 0.196 147 N C -0.726 174.915 175.510 0.219 0.000 1.142 147 N CA 0.014 53.182 53.050 0.197 0.000 0.887 147 N CB 0.934 39.504 38.487 0.138 0.000 1.022 147 N HN 0.330 nan 8.380 nan 0.000 0.500 148 V N -1.935 118.168 119.914 0.315 0.000 3.182 148 V HA 0.521 4.642 4.120 0.002 0.000 0.311 148 V C -0.214 176.013 176.094 0.221 0.000 1.221 148 V CA -1.327 61.144 62.300 0.285 0.000 1.060 148 V CB 1.044 33.089 31.823 0.370 0.000 1.164 148 V HN -0.094 nan 8.190 nan 0.000 0.466 149 L N 2.180 123.473 121.223 0.118 0.000 2.477 149 L HA 0.373 4.714 4.340 0.002 0.000 0.272 149 L C -2.255 174.539 176.870 -0.127 0.000 1.157 149 L CA -1.150 53.662 54.840 -0.047 0.000 0.889 149 L CB 0.341 42.298 42.059 -0.170 0.000 1.158 149 L HN 0.496 nan 8.230 nan 0.000 0.473 150 P HA 0.157 nan 4.420 nan 0.000 0.281 150 P C -0.828 176.420 177.300 -0.087 0.000 1.249 150 P CA -0.720 62.149 63.100 -0.385 0.000 0.810 150 P CB 0.693 31.895 31.700 -0.829 0.000 1.008 151 Q N 1.238 121.084 119.800 0.077 0.000 2.311 151 Q HA 0.382 4.723 4.340 0.002 0.000 0.272 151 Q C 1.356 177.496 176.000 0.234 0.000 1.012 151 Q CA 1.807 57.718 55.803 0.179 0.000 0.891 151 Q CB -0.588 28.244 28.738 0.157 0.000 1.201 151 Q HN 0.776 nan 8.270 nan 0.000 0.391 152 G N 2.527 111.443 108.800 0.193 0.000 2.184 152 G HA2 -0.293 3.668 3.960 0.002 0.000 0.264 152 G HA3 -0.293 3.668 3.960 0.002 0.000 0.264 152 G C -0.411 174.628 174.900 0.231 0.000 0.975 152 G CA 0.200 45.420 45.100 0.201 0.000 0.642 152 G HN 0.659 nan 8.290 nan 0.000 0.536 153 W N 1.518 122.747 121.300 -0.118 0.000 2.251 153 W HA 0.590 5.251 4.660 0.002 0.000 0.329 153 W C 1.355 177.722 176.519 -0.252 0.000 1.234 153 W CA -0.435 56.717 57.345 -0.321 0.000 1.228 153 W CB 0.796 29.861 29.460 -0.658 0.000 1.135 153 W HN 0.038 nan 8.180 nan 0.000 0.576 154 K N 2.446 122.284 120.400 -0.937 0.000 2.211 154 K HA -0.108 4.214 4.320 0.002 0.000 0.204 154 K C 1.526 177.438 176.600 -1.146 0.000 1.047 154 K CA 1.755 57.560 56.287 -0.803 0.000 0.935 154 K CB -0.472 31.726 32.500 -0.504 0.000 0.728 154 K HN 0.732 nan 8.250 nan 0.000 0.452 155 G N -0.794 106.713 108.800 -2.154 0.000 3.088 155 G HA2 -0.013 3.948 3.960 0.002 0.000 0.217 155 G HA3 -0.013 3.948 3.960 0.002 0.000 0.217 155 G C 1.030 175.135 174.900 -1.325 0.000 1.159 155 G CA -0.142 43.556 45.100 -2.337 0.000 0.760 155 G HN 0.185 nan 8.290 nan 0.000 0.550 156 S N 1.684 116.837 115.700 -0.911 0.000 2.345 156 S HA -0.030 4.442 4.470 0.002 0.000 0.219 156 S C -0.017 174.201 174.600 -0.636 0.000 1.031 156 S CA 1.100 58.861 58.200 -0.733 0.000 0.984 156 S CB -0.619 61.981 63.200 -1.001 0.000 0.874 156 S HN 0.234 nan 8.310 nan 0.000 0.451 157 P HA -0.098 nan 4.420 nan 0.000 0.215 157 P C 1.393 178.606 177.300 -0.144 0.000 1.157 157 P CA 1.616 64.622 63.100 -0.156 0.000 0.874 157 P CB -0.138 31.479 31.700 -0.137 0.000 0.790 158 A N -0.928 121.705 122.820 -0.312 0.000 1.873 158 A HA -0.152 4.169 4.320 0.002 0.000 0.215 158 A C 2.242 179.724 177.584 -0.169 0.000 1.186 158 A CA 1.492 53.388 52.037 -0.236 0.000 0.616 158 A CB -1.526 17.278 19.000 -0.327 0.000 0.823 158 A HN 0.114 nan 8.150 nan 0.000 0.442 159 I N -2.038 118.381 120.570 -0.252 0.000 2.286 159 I HA -0.153 4.019 4.170 0.002 0.000 0.245 159 I C 2.338 178.426 176.117 -0.049 0.000 1.104 159 I CA 1.227 62.447 61.300 -0.133 0.000 1.397 159 I CB -0.409 37.509 38.000 -0.136 0.000 1.072 159 I HN 0.407 nan 8.210 nan 0.000 0.417 160 F N 1.948 121.809 119.950 -0.150 0.000 2.065 160 F HA -0.341 4.187 4.527 0.002 0.000 0.298 160 F C 2.725 178.498 175.800 -0.045 0.000 1.112 160 F CA 2.187 60.153 58.000 -0.056 0.000 1.212 160 F CB -0.466 38.560 39.000 0.043 0.000 0.975 160 F HN 0.063 nan 8.300 nan 0.000 0.476 161 Q N -0.069 119.690 119.800 -0.067 0.000 2.123 161 Q HA -0.183 4.158 4.340 0.002 0.000 0.199 161 Q C 2.430 178.319 176.000 -0.186 0.000 0.966 161 Q CA 1.772 57.475 55.803 -0.167 0.000 0.845 161 Q CB -0.486 28.248 28.738 -0.006 0.000 0.907 161 Q HN 0.505 nan 8.270 nan 0.000 0.439 162 S N -0.117 115.515 115.700 -0.113 0.000 2.383 162 S HA -0.136 4.335 4.470 0.002 0.000 0.229 162 S C 2.059 176.568 174.600 -0.152 0.000 1.030 162 S CA 1.753 59.900 58.200 -0.089 0.000 1.002 162 S CB -0.178 62.999 63.200 -0.038 0.000 0.829 162 S HN 0.464 nan 8.310 nan 0.000 0.467 163 S N 1.389 116.964 115.700 -0.208 0.000 2.343 163 S HA -0.094 4.377 4.470 0.002 0.000 0.219 163 S C 1.842 176.242 174.600 -0.334 0.000 1.033 163 S CA 1.674 59.726 58.200 -0.247 0.000 1.014 163 S CB -0.582 62.483 63.200 -0.226 0.000 0.915 163 S HN 0.625 nan 8.310 nan 0.000 0.435 164 M N 2.040 121.346 119.600 -0.490 0.000 2.192 164 M HA -0.150 4.331 4.480 0.002 0.000 0.259 164 M C 1.817 177.951 176.300 -0.278 0.000 1.071 164 M CA 1.691 56.725 55.300 -0.443 0.000 1.082 164 M CB -1.341 30.910 32.600 -0.582 0.000 1.373 164 M HN 0.224 nan 8.290 nan 0.000 0.408 165 T N -0.121 114.299 114.554 -0.224 0.000 2.668 165 T HA -0.134 4.217 4.350 0.002 0.000 0.262 165 T C 1.750 176.357 174.700 -0.155 0.000 1.045 165 T CA 1.726 63.737 62.100 -0.149 0.000 1.152 165 T CB -0.268 68.541 68.868 -0.097 0.000 0.864 165 T HN 0.280 nan 8.240 nan 0.000 0.419 166 K N 1.064 121.359 120.400 -0.175 0.000 2.052 166 K HA -0.090 4.231 4.320 0.002 0.000 0.215 166 K C 1.992 178.424 176.600 -0.281 0.000 1.053 166 K CA 1.538 57.704 56.287 -0.201 0.000 0.934 166 K CB -0.728 31.639 32.500 -0.221 0.000 0.717 166 K HN 0.359 nan 8.250 nan 0.000 0.450 167 I N 0.027 120.372 120.570 -0.375 0.000 2.454 167 I HA -0.248 3.923 4.170 0.002 0.000 0.254 167 I C 1.840 177.859 176.117 -0.164 0.000 1.156 167 I CA 0.942 61.956 61.300 -0.478 0.000 1.433 167 I CB -0.089 37.616 38.000 -0.492 0.000 1.082 167 I HN 0.146 nan 8.210 nan 0.000 0.432 168 L N -0.088 121.048 121.223 -0.145 0.000 2.307 168 L HA -0.073 4.268 4.340 0.002 0.000 0.211 168 L C 2.463 179.302 176.870 -0.052 0.000 1.099 168 L CA 0.463 55.241 54.840 -0.104 0.000 0.816 168 L CB -0.458 41.529 42.059 -0.121 0.000 0.952 168 L HN 0.242 nan 8.230 nan 0.000 0.455 169 E N 1.165 121.330 120.200 -0.057 0.000 2.095 169 E HA -0.270 4.081 4.350 0.002 0.000 0.212 169 E C -0.670 175.931 176.600 0.001 0.000 1.044 169 E CA 2.401 58.785 56.400 -0.027 0.000 0.857 169 E CB -0.867 28.810 29.700 -0.038 0.000 0.764 169 E HN 0.283 nan 8.360 nan 0.000 0.462 170 P HA -0.201 nan 4.420 nan 0.000 0.210 170 P C 1.592 178.889 177.300 -0.005 0.000 1.189 170 P CA 1.363 64.480 63.100 0.028 0.000 0.920 170 P CB -0.603 31.163 31.700 0.109 0.000 0.782 171 F N 1.295 121.091 119.950 -0.255 0.000 2.079 171 F HA -0.301 4.226 4.527 0.001 0.000 0.296 171 F C 2.544 178.253 175.800 -0.151 0.000 1.084 171 F CA 1.966 59.794 58.000 -0.285 0.000 1.236 171 F CB -0.789 37.925 39.000 -0.475 0.000 0.984 171 F HN -0.224 nan 8.300 nan 0.000 0.488 172 R N -0.021 120.594 120.500 0.191 0.000 2.113 172 R HA -0.234 4.107 4.340 0.002 0.000 0.231 172 R C 2.172 178.470 176.300 -0.004 0.000 1.129 172 R CA 1.918 58.084 56.100 0.110 0.000 0.915 172 R CB -0.633 29.707 30.300 0.066 0.000 0.837 172 R HN 0.073 nan 8.270 nan 0.000 0.430 173 K N 1.136 121.526 120.400 -0.015 0.000 2.066 173 K HA -0.216 4.105 4.320 0.002 0.000 0.221 173 K C 1.594 178.152 176.600 -0.070 0.000 1.056 173 K CA 2.002 58.269 56.287 -0.033 0.000 0.950 173 K CB -0.405 32.082 32.500 -0.022 0.000 0.726 173 K HN 0.382 nan 8.250 nan 0.000 0.456 174 Q N 0.294 120.020 119.800 -0.123 0.000 2.294 174 Q HA 0.089 4.430 4.340 0.002 0.000 0.256 174 Q C -0.821 175.027 176.000 -0.253 0.000 0.907 174 Q CA 0.407 56.110 55.803 -0.167 0.000 0.954 174 Q CB -0.410 28.224 28.738 -0.174 0.000 1.102 174 Q HN 0.319 nan 8.270 nan 0.000 0.429 175 N N 0.065 118.651 118.700 -0.189 0.000 2.628 175 N HA 0.090 4.832 4.740 0.002 0.000 0.235 175 N C -2.539 172.935 175.510 -0.059 0.000 1.390 175 N CA -0.459 52.484 53.050 -0.179 0.000 1.380 175 N CB 0.983 39.265 38.487 -0.341 0.000 1.444 175 N HN 0.038 nan 8.380 nan 0.000 0.573 176 P HA -0.116 nan 4.420 nan 0.000 0.218 176 P C 0.196 177.499 177.300 0.004 0.000 1.146 176 P CA 1.243 64.337 63.100 -0.011 0.000 0.813 176 P CB 0.195 31.886 31.700 -0.015 0.000 0.778 177 D N -0.856 119.544 120.400 -0.000 0.000 2.336 177 D HA 0.150 4.792 4.640 0.002 0.000 0.228 177 D C 0.391 176.708 176.300 0.029 0.000 1.120 177 D CA 0.301 54.308 54.000 0.012 0.000 0.839 177 D CB -0.125 40.679 40.800 0.007 0.000 0.932 177 D HN 0.263 nan 8.370 nan 0.000 0.509 178 I N 0.627 121.222 120.570 0.041 0.000 2.418 178 I HA 0.181 4.352 4.170 0.002 0.000 0.287 178 I C -0.310 175.850 176.117 0.072 0.000 1.008 178 I CA -1.044 60.297 61.300 0.068 0.000 1.104 178 I CB 2.750 40.814 38.000 0.107 0.000 1.264 178 I HN -0.327 nan 8.210 nan 0.000 0.438 179 V N 8.060 128.009 119.914 0.058 0.000 2.427 179 V HA 0.569 4.691 4.120 0.002 0.000 0.286 179 V C -0.365 175.763 176.094 0.057 0.000 1.034 179 V CA -0.285 62.047 62.300 0.053 0.000 0.893 179 V CB 1.503 33.347 31.823 0.035 0.000 0.982 179 V HN 0.562 nan 8.190 nan 0.000 0.452 180 I N 7.329 127.934 120.570 0.058 0.000 2.433 180 I HA 0.391 4.563 4.170 0.002 0.000 0.292 180 I C -1.345 174.838 176.117 0.110 0.000 1.001 180 I CA -0.740 60.587 61.300 0.046 0.000 1.119 180 I CB 1.812 39.800 38.000 -0.021 0.000 1.289 180 I HN 0.722 nan 8.210 nan 0.000 0.438 181 Y N 5.844 126.150 120.300 0.011 0.000 2.335 181 Y HA 0.437 4.988 4.550 0.002 0.000 0.338 181 Y C -0.631 175.329 175.900 0.100 0.000 0.977 181 Y CA -0.758 57.354 58.100 0.020 0.000 1.114 181 Y CB 1.191 39.605 38.460 -0.078 0.000 1.182 181 Y HN 0.498 nan 8.280 nan 0.000 0.463 182 Q N 5.951 125.399 119.800 -0.587 0.000 2.296 182 Q HA 0.266 4.607 4.340 0.002 0.000 0.257 182 Q C -1.832 173.790 176.000 -0.629 0.000 0.942 182 Q CA -0.403 55.129 55.803 -0.452 0.000 0.939 182 Q CB 1.448 30.054 28.738 -0.219 0.000 1.198 182 Q HN 0.680 nan 8.270 nan 0.000 0.429 183 Y N 4.379 124.440 120.300 -0.398 0.000 2.322 183 Y HA 0.281 4.833 4.550 0.003 0.000 0.324 183 Y C 0.076 176.022 175.900 0.077 0.000 1.027 183 Y CA -0.526 57.519 58.100 -0.092 0.000 1.179 183 Y CB 0.489 39.087 38.460 0.230 0.000 1.136 183 Y HN 0.868 nan 8.280 nan 0.000 0.449 184 M N 1.547 120.924 119.600 -0.372 0.000 7.319 184 M HA -0.376 4.105 4.480 0.002 0.000 0.298 184 M C -0.280 176.000 176.300 -0.033 0.000 0.480 184 M CA 2.416 57.542 55.300 -0.290 0.000 1.311 184 M CB -0.908 31.391 32.600 -0.502 0.000 0.421 184 M HN 0.754 nan 8.290 nan 0.000 0.605 185 D N 0.440 120.792 120.400 -0.081 0.000 2.892 185 D HA 0.399 5.041 4.640 0.002 0.000 0.291 185 D C -1.000 175.307 176.300 0.013 0.000 1.341 185 D CA -0.247 53.760 54.000 0.011 0.000 0.844 185 D CB 0.095 40.803 40.800 -0.154 0.000 1.093 185 D HN 0.212 nan 8.370 nan 0.000 0.480 186 D N 0.402 120.822 120.400 0.034 0.000 2.340 186 D HA 0.460 5.102 4.640 0.002 0.000 0.240 186 D C -0.297 175.954 176.300 -0.082 0.000 1.001 186 D CA -0.480 53.503 54.000 -0.029 0.000 0.888 186 D CB 2.239 43.058 40.800 0.032 0.000 1.310 186 D HN 0.055 nan 8.370 nan 0.000 0.474 187 L N 1.667 122.755 121.223 -0.225 0.000 2.362 187 L HA 0.389 4.730 4.340 0.002 0.000 0.275 187 L C -1.135 175.509 176.870 -0.378 0.000 0.998 187 L CA -0.924 53.796 54.840 -0.199 0.000 0.820 187 L CB 1.343 43.303 42.059 -0.165 0.000 1.270 187 L HN 0.248 nan 8.230 nan 0.000 0.415 188 Y N 2.292 122.523 120.300 -0.115 0.000 2.331 188 Y HA 0.523 5.074 4.550 0.001 0.000 0.338 188 Y C -0.101 175.744 175.900 -0.092 0.000 0.976 188 Y CA -0.774 57.241 58.100 -0.142 0.000 1.137 188 Y CB 1.934 40.309 38.460 -0.142 0.000 1.172 188 Y HN 0.133 nan 8.280 nan 0.000 0.478 189 V N 2.969 122.883 119.914 0.000 0.000 2.443 189 V HA 0.850 4.971 4.120 0.002 0.000 0.293 189 V C 0.067 176.216 176.094 0.093 0.000 1.021 189 V CA -0.770 61.537 62.300 0.013 0.000 0.848 189 V CB 1.413 33.202 31.823 -0.058 0.000 0.998 189 V HN 0.906 nan 8.190 nan 0.000 0.424 190 G N 2.550 111.412 108.800 0.103 0.000 2.563 190 G HA2 0.853 4.814 3.960 0.002 0.000 0.302 190 G HA3 0.853 4.814 3.960 0.002 0.000 0.302 190 G C -0.715 174.271 174.900 0.144 0.000 1.301 190 G CA -0.093 45.102 45.100 0.158 0.000 0.965 190 G HN 1.059 nan 8.290 nan 0.000 0.480 191 S N -0.719 115.101 115.700 0.199 0.000 2.672 191 S HA 0.566 5.037 4.470 0.002 0.000 0.271 191 S C -1.263 173.415 174.600 0.130 0.000 1.171 191 S CA -0.745 57.545 58.200 0.149 0.000 0.817 191 S CB 2.226 65.524 63.200 0.164 0.000 1.150 191 S HN 0.296 nan 8.310 nan 0.000 0.478 192 D N 0.763 121.217 120.400 0.089 0.000 2.593 192 D HA 0.353 4.995 4.640 0.002 0.000 0.241 192 D C -0.291 176.046 176.300 0.063 0.000 1.257 192 D CA -0.001 54.035 54.000 0.059 0.000 0.828 192 D CB 0.140 40.959 40.800 0.032 0.000 1.049 192 D HN 0.423 nan 8.370 nan 0.000 0.490 193 L N 1.026 122.310 121.223 0.102 0.000 2.371 193 L HA 0.227 4.568 4.340 0.002 0.000 0.272 193 L C 0.687 177.610 176.870 0.089 0.000 1.124 193 L CA -0.802 54.094 54.840 0.093 0.000 0.816 193 L CB 0.641 42.768 42.059 0.113 0.000 1.129 193 L HN -0.230 nan 8.230 nan 0.000 0.448 194 E N 1.451 121.686 120.200 0.058 0.000 2.437 194 E HA -0.016 4.335 4.350 0.002 0.000 0.263 194 E C 1.033 177.671 176.600 0.064 0.000 1.030 194 E CA 0.034 56.459 56.400 0.041 0.000 0.934 194 E CB 0.511 30.230 29.700 0.031 0.000 0.943 194 E HN 0.418 nan 8.360 nan 0.000 0.444 195 I N 2.016 122.606 120.570 0.033 0.000 2.231 195 I HA -0.382 3.790 4.170 0.002 0.000 0.251 195 I C 1.893 178.072 176.117 0.102 0.000 1.076 195 I CA 1.710 63.041 61.300 0.051 0.000 1.347 195 I CB -0.684 37.326 38.000 0.017 0.000 1.038 195 I HN 0.831 nan 8.210 nan 0.000 0.429 196 G N 0.986 109.829 108.800 0.071 0.000 3.993 196 G HA2 -0.363 3.598 3.960 0.002 0.000 0.231 196 G HA3 -0.363 3.598 3.960 0.002 0.000 0.231 196 G C 0.921 175.872 174.900 0.085 0.000 0.886 196 G CA 1.042 46.181 45.100 0.065 0.000 0.729 196 G HN 0.566 nan 8.290 nan 0.000 1.434 197 Q N 0.942 120.786 119.800 0.074 0.000 2.283 197 Q HA 0.034 4.375 4.340 0.002 0.000 0.223 197 Q C 1.403 177.452 176.000 0.083 0.000 0.918 197 Q CA 0.544 56.386 55.803 0.064 0.000 0.952 197 Q CB -0.385 28.376 28.738 0.038 0.000 1.030 197 Q HN 0.881 nan 8.270 nan 0.000 0.452 198 H N 1.858 120.951 119.070 0.038 0.000 2.294 198 H HA 0.053 4.613 4.556 0.006 0.000 0.306 198 H C 1.145 176.504 175.328 0.052 0.000 1.065 198 H CA 1.592 57.668 56.048 0.047 0.000 1.343 198 H CB 0.432 30.219 29.762 0.043 0.000 1.396 198 H HN 0.305 nan 8.280 nan 0.000 0.506 199 R N -0.155 120.455 120.500 0.184 0.000 2.081 199 R HA -0.086 4.255 4.340 0.002 0.000 0.235 199 R C 2.609 178.941 176.300 0.054 0.000 1.131 199 R CA 1.926 58.095 56.100 0.116 0.000 0.960 199 R CB -0.479 29.887 30.300 0.111 0.000 0.856 199 R HN 0.309 nan 8.270 nan 0.000 0.436 200 T N 0.941 115.527 114.554 0.053 0.000 2.580 200 T HA -0.215 4.136 4.350 0.002 0.000 0.265 200 T C 1.741 176.465 174.700 0.040 0.000 1.063 200 T CA 1.700 63.826 62.100 0.042 0.000 1.170 200 T CB -0.228 68.663 68.868 0.039 0.000 0.863 200 T HN 0.069 nan 8.240 nan 0.000 0.418 201 K N 1.072 121.486 120.400 0.023 0.000 2.103 201 K HA 0.006 4.328 4.320 0.002 0.000 0.207 201 K C 2.094 178.735 176.600 0.067 0.000 1.048 201 K CA 1.148 57.461 56.287 0.042 0.000 0.930 201 K CB -0.788 31.708 32.500 -0.007 0.000 0.716 201 K HN 0.404 nan 8.250 nan 0.000 0.444 202 I N 0.708 121.252 120.570 -0.043 0.000 2.127 202 I HA -0.296 3.875 4.170 0.002 0.000 0.241 202 I C 2.047 178.174 176.117 0.016 0.000 1.075 202 I CA 1.360 62.632 61.300 -0.047 0.000 1.334 202 I CB -0.486 37.486 38.000 -0.047 0.000 1.040 202 I HN 0.242 nan 8.210 nan 0.000 0.405 203 E N 0.741 120.965 120.200 0.039 0.000 2.058 203 E HA -0.281 4.070 4.350 0.002 0.000 0.194 203 E C 1.958 178.613 176.600 0.091 0.000 0.997 203 E CA 1.330 57.763 56.400 0.055 0.000 0.801 203 E CB -0.395 29.335 29.700 0.050 0.000 0.746 203 E HN 0.540 nan 8.360 nan 0.000 0.450 204 E N 0.361 120.639 120.200 0.132 0.000 2.110 204 E HA -0.169 4.183 4.350 0.002 0.000 0.193 204 E C 2.124 178.918 176.600 0.323 0.000 0.988 204 E CA 0.506 57.035 56.400 0.214 0.000 0.804 204 E CB -0.012 29.815 29.700 0.211 0.000 0.745 204 E HN 0.127 nan 8.360 nan 0.000 0.458 205 L N 1.083 122.446 121.223 0.233 0.000 2.005 205 L HA -0.171 4.171 4.340 0.002 0.000 0.207 205 L C 2.458 179.316 176.870 -0.020 0.000 1.072 205 L CA 1.677 56.435 54.840 -0.136 0.000 0.744 205 L CB -0.655 41.133 42.059 -0.451 0.000 0.895 205 L HN 0.188 nan 8.230 nan 0.000 0.433 206 R N -0.444 120.061 120.500 0.008 0.000 2.112 206 R HA -0.291 4.050 4.340 0.002 0.000 0.242 206 R C 2.182 178.530 176.300 0.080 0.000 1.137 206 R CA 2.127 58.248 56.100 0.034 0.000 0.944 206 R CB -0.493 29.828 30.300 0.034 0.000 0.857 206 R HN 0.422 nan 8.270 nan 0.000 0.435 207 Q N 0.259 120.121 119.800 0.103 0.000 2.030 207 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 207 Q C 1.941 178.023 176.000 0.137 0.000 0.986 207 Q CA 2.254 58.118 55.803 0.103 0.000 0.843 207 Q CB -0.440 28.358 28.738 0.100 0.000 0.904 207 Q HN 0.523 nan 8.270 nan 0.000 0.420 208 H N -0.710 118.438 119.070 0.130 0.000 2.390 208 H HA -0.125 4.432 4.556 0.003 0.000 0.298 208 H C 1.637 177.108 175.328 0.238 0.000 1.106 208 H CA 2.065 58.235 56.048 0.205 0.000 1.297 208 H CB -0.092 29.837 29.762 0.279 0.000 1.375 208 H HN 0.335 nan 8.280 nan 0.000 0.509 209 L N -0.316 121.048 121.223 0.234 0.000 2.044 209 L HA -0.137 4.205 4.340 0.002 0.000 0.205 209 L C 2.594 179.551 176.870 0.144 0.000 1.075 209 L CA 0.801 55.750 54.840 0.181 0.000 0.747 209 L CB -0.367 41.747 42.059 0.091 0.000 0.903 209 L HN 0.365 nan 8.230 nan 0.000 0.435 210 L N 0.051 121.329 121.223 0.091 0.000 2.201 210 L HA -0.167 4.174 4.340 0.002 0.000 0.212 210 L C 2.750 179.628 176.870 0.012 0.000 1.105 210 L CA 1.107 55.981 54.840 0.058 0.000 0.775 210 L CB -0.467 41.617 42.059 0.042 0.000 0.913 210 L HN 0.336 nan 8.230 nan 0.000 0.440 211 R N -0.376 120.097 120.500 -0.044 0.000 2.237 211 R HA -0.202 4.139 4.340 0.002 0.000 0.219 211 R C 0.981 177.078 176.300 -0.339 0.000 1.080 211 R CA 1.116 57.086 56.100 -0.217 0.000 0.995 211 R CB -0.442 29.666 30.300 -0.319 0.000 0.875 211 R HN 0.451 nan 8.270 nan 0.000 0.462 212 W N -0.410 120.833 121.300 -0.094 0.000 3.102 212 W HA 0.313 4.974 4.660 0.002 0.000 0.401 212 W C 0.733 177.244 176.519 -0.013 0.000 1.070 212 W CA 0.334 57.639 57.345 -0.066 0.000 1.921 212 W CB 0.510 29.916 29.460 -0.090 0.000 1.118 212 W HN 0.273 nan 8.180 nan 0.000 0.647 213 G N 1.543 110.433 108.800 0.152 0.000 2.212 213 G HA2 -0.268 3.693 3.960 0.002 0.000 0.255 213 G HA3 -0.268 3.693 3.960 0.002 0.000 0.255 213 G C -0.607 174.382 174.900 0.149 0.000 1.062 213 G CA -0.380 44.798 45.100 0.131 0.000 0.815 213 G HN 0.201 nan 8.290 nan 0.000 0.497 214 L N 1.080 122.387 121.223 0.140 0.000 2.441 214 L HA 0.631 4.973 4.340 0.002 0.000 0.270 214 L C 0.469 177.397 176.870 0.097 0.000 0.973 214 L CA -0.386 54.533 54.840 0.131 0.000 0.842 214 L CB 2.277 44.416 42.059 0.134 0.000 1.239 214 L HN 0.392 nan 8.230 nan 0.000 0.406 215 T N -0.578 114.028 114.554 0.087 0.000 2.888 215 T HA 0.854 5.206 4.350 0.002 0.000 0.284 215 T C -0.161 174.572 174.700 0.055 0.000 1.017 215 T CA -0.519 61.620 62.100 0.066 0.000 1.022 215 T CB 2.092 70.997 68.868 0.061 0.000 1.013 215 T HN 0.642 nan 8.240 nan 0.000 0.465 216 T N -0.272 114.311 114.554 0.049 0.000 2.868 216 T HA 0.711 5.062 4.350 0.002 0.000 0.306 216 T C -3.031 171.706 174.700 0.061 0.000 1.224 216 T CA -1.495 60.629 62.100 0.039 0.000 1.012 216 T CB 1.027 69.908 68.868 0.021 0.000 1.221 216 T HN 0.628 nan 8.240 nan 0.000 0.499 217 P HA 0.328 nan 4.420 nan 0.000 0.271 217 P C -1.040 176.357 177.300 0.161 0.000 1.238 217 P CA 0.096 63.286 63.100 0.150 0.000 0.794 217 P CB 0.249 32.023 31.700 0.123 0.000 0.959 218 D N -1.872 118.661 120.400 0.221 0.000 2.493 218 D HA 0.363 5.004 4.640 0.002 0.000 0.239 218 D C -0.254 176.040 176.300 -0.010 0.000 1.049 218 D CA -1.117 52.920 54.000 0.061 0.000 1.008 218 D CB 0.536 41.339 40.800 0.005 0.000 1.398 218 D HN 0.027 nan 8.370 nan 0.000 0.513 219 K N 0.020 120.407 120.400 -0.021 0.000 2.544 219 K HA -0.068 4.254 4.320 0.002 0.000 0.274 219 K C 0.831 177.381 176.600 -0.083 0.000 0.962 219 K CA 1.001 57.278 56.287 -0.016 0.000 0.946 219 K CB 0.280 32.774 32.500 -0.010 0.000 0.905 219 K HN 0.712 nan 8.250 nan 0.000 0.521 220 K N 0.681 121.067 120.400 -0.025 0.000 3.445 220 K HA -0.345 3.976 4.320 0.002 0.000 0.316 220 K C -0.026 176.602 176.600 0.047 0.000 1.278 220 K CA 2.691 58.964 56.287 -0.023 0.000 0.976 220 K CB -2.465 29.986 32.500 -0.082 0.000 1.238 220 K HN 0.972 nan 8.250 nan 0.000 0.430 221 H N 0.471 119.564 119.070 0.039 0.000 2.729 221 H HA 0.171 4.729 4.556 0.003 0.000 0.263 221 H C 0.346 175.702 175.328 0.046 0.000 0.961 221 H CA 0.064 56.134 56.048 0.037 0.000 1.217 221 H CB 0.387 30.167 29.762 0.030 0.000 1.447 221 H HN 0.546 nan 8.280 nan 0.000 0.496 222 Q N 2.162 122.067 119.800 0.176 0.000 2.261 222 Q HA 0.210 4.551 4.340 0.002 0.000 0.252 222 Q C -0.448 175.650 176.000 0.163 0.000 0.915 222 Q CA -0.463 55.425 55.803 0.143 0.000 0.915 222 Q CB 1.705 30.515 28.738 0.119 0.000 1.204 222 Q HN 0.139 nan 8.270 nan 0.000 0.421 223 K N 1.673 122.185 120.400 0.186 0.000 2.584 223 K HA -0.098 4.224 4.320 0.002 0.000 0.277 223 K C -0.146 176.614 176.600 0.267 0.000 0.960 223 K CA 0.902 57.336 56.287 0.245 0.000 0.975 223 K CB 0.277 33.000 32.500 0.372 0.000 0.885 223 K HN 0.582 nan 8.250 nan 0.000 0.515 224 E N 1.788 122.040 120.200 0.086 0.000 2.227 224 E HA 0.286 4.637 4.350 0.002 0.000 0.268 224 E C -2.363 173.955 176.600 -0.471 0.000 0.907 224 E CA -2.154 54.181 56.400 -0.108 0.000 0.786 224 E CB 1.776 31.441 29.700 -0.058 0.000 1.191 224 E HN 0.393 nan 8.360 nan 0.000 0.411 225 P HA 0.193 nan 4.420 nan 0.000 0.275 225 P C -2.568 174.449 177.300 -0.472 0.000 1.227 225 P CA -1.351 61.185 63.100 -0.939 0.000 0.781 225 P CB -0.154 31.126 31.700 -0.700 0.000 0.906 226 P HA 0.278 nan 4.420 nan 0.000 0.281 226 P C -0.755 176.340 177.300 -0.341 0.000 1.252 226 P CA -0.245 62.512 63.100 -0.571 0.000 0.778 226 P CB 0.083 31.355 31.700 -0.713 0.000 0.895 227 F N 2.739 122.725 119.950 0.061 0.000 2.471 227 F HA 0.098 4.625 4.527 0.001 0.000 0.365 227 F C 0.842 176.788 175.800 0.243 0.000 1.095 227 F CA -0.351 57.758 58.000 0.182 0.000 1.174 227 F CB -0.135 39.036 39.000 0.286 0.000 1.105 227 F HN 0.038 nan 8.300 nan 0.000 0.535 228 L N 3.060 124.518 121.223 0.392 0.000 2.439 228 L HA 0.235 4.577 4.340 0.002 0.000 0.269 228 L C -0.526 176.654 176.870 0.516 0.000 1.179 228 L CA -0.508 54.558 54.840 0.376 0.000 0.828 228 L CB 0.414 42.626 42.059 0.256 0.000 1.106 228 L HN 0.919 nan 8.230 nan 0.000 0.467 229 W N 5.025 126.468 121.300 0.238 0.000 3.901 229 W HA 0.317 4.979 4.660 0.004 0.000 0.274 229 W C 0.123 176.746 176.519 0.174 0.000 1.278 229 W CA -0.783 56.674 57.345 0.187 0.000 1.235 229 W CB 0.556 30.091 29.460 0.124 0.000 1.261 229 W HN 0.440 nan 8.180 nan 0.000 0.546 230 M N 4.855 123.970 119.600 -0.809 0.000 2.714 230 M HA -0.194 4.287 4.480 0.002 0.000 0.175 230 M C 1.156 177.216 176.300 -0.401 0.000 0.618 230 M CA 2.811 57.540 55.300 -0.952 0.000 0.555 230 M CB -1.382 29.913 32.600 -2.175 0.000 2.027 230 M HN 1.862 nan 8.290 nan 0.000 0.556 231 G N -3.205 105.486 108.800 -0.182 0.000 2.201 231 G HA2 -0.255 3.707 3.960 0.002 0.000 0.212 231 G HA3 -0.255 3.707 3.960 0.002 0.000 0.212 231 G C -0.077 174.867 174.900 0.073 0.000 0.994 231 G CA -0.056 44.951 45.100 -0.155 0.000 0.644 231 G HN 0.582 nan 8.290 nan 0.000 0.508 232 Y N 0.197 120.705 120.300 0.347 0.000 2.565 232 Y HA 0.740 5.291 4.550 0.003 0.000 0.325 232 Y C 0.666 176.800 175.900 0.391 0.000 1.221 232 Y CA -0.811 57.539 58.100 0.417 0.000 1.316 232 Y CB 1.037 39.735 38.460 0.397 0.000 1.404 232 Y HN 0.100 nan 8.280 nan 0.000 0.527 233 E N 1.052 121.624 120.200 0.621 0.000 2.218 233 E HA 0.500 4.852 4.350 0.002 0.000 0.263 233 E C -1.943 174.993 176.600 0.560 0.000 0.879 233 E CA -0.449 56.249 56.400 0.496 0.000 0.762 233 E CB 0.908 30.910 29.700 0.504 0.000 1.166 233 E HN 0.497 nan 8.360 nan 0.000 0.415 234 L N 4.611 126.081 121.223 0.413 0.000 2.305 234 L HA 0.504 4.845 4.340 0.002 0.000 0.284 234 L C -0.630 176.402 176.870 0.270 0.000 1.013 234 L CA -0.758 54.362 54.840 0.467 0.000 0.819 234 L CB 0.994 43.312 42.059 0.431 0.000 1.227 234 L HN 0.587 nan 8.230 nan 0.000 0.417 235 H N 2.163 121.421 119.070 0.312 0.000 2.737 235 H HA 0.381 4.937 4.556 0.000 0.000 0.358 235 H C -1.808 173.688 175.328 0.279 0.000 1.187 235 H CA -1.961 54.202 56.048 0.193 0.000 1.221 235 H CB 0.750 30.562 29.762 0.083 0.000 1.799 235 H HN 0.229 nan 8.280 nan 0.000 0.568 236 P HA -0.133 nan 4.420 nan 0.000 0.217 236 P C 0.148 177.628 177.300 0.299 0.000 1.148 236 P CA 1.593 64.826 63.100 0.222 0.000 0.828 236 P CB 0.403 32.176 31.700 0.121 0.000 0.783 237 D N -2.041 118.537 120.400 0.296 0.000 2.527 237 D HA 0.114 4.756 4.640 0.002 0.000 0.224 237 D C 0.606 176.994 176.300 0.148 0.000 1.217 237 D CA 0.279 54.427 54.000 0.248 0.000 0.819 237 D CB 0.852 41.708 40.800 0.094 0.000 1.061 237 D HN 0.346 nan 8.370 nan 0.000 0.515 238 K N -0.551 119.902 120.400 0.088 0.000 2.680 238 K HA 0.425 4.747 4.320 0.002 0.000 0.295 238 K C -1.398 175.116 176.600 -0.144 0.000 1.052 238 K CA -1.106 55.036 56.287 -0.240 0.000 0.863 238 K CB 1.590 33.889 32.500 -0.335 0.000 1.549 238 K HN -0.026 nan 8.250 nan 0.000 0.391 239 W N -0.195 120.937 121.300 -0.280 0.000 3.042 239 W HA 0.751 5.412 4.660 0.000 0.000 0.342 239 W C -1.711 174.819 176.519 0.019 0.000 1.240 239 W CA -0.885 56.430 57.345 -0.050 0.000 1.166 239 W CB 1.469 30.844 29.460 -0.141 0.000 1.469 239 W HN 0.866 nan 8.180 nan 0.000 0.579 240 T N 0.166 114.902 114.554 0.304 0.000 2.770 240 T HA 0.347 4.698 4.350 0.002 0.000 0.323 240 T C -0.955 174.017 174.700 0.454 0.000 1.683 240 T CA -0.227 61.854 62.100 -0.031 0.000 1.024 240 T CB 0.833 69.613 68.868 -0.147 0.000 1.557 240 T HN 1.076 nan 8.240 nan 0.000 0.494 241 V N 1.616 121.735 119.914 0.342 0.000 3.051 241 V HA 0.560 4.682 4.120 0.002 0.000 0.306 241 V C 0.598 176.898 176.094 0.343 0.000 1.083 241 V CA -0.422 62.101 62.300 0.372 0.000 1.104 241 V CB 0.473 32.427 31.823 0.219 0.000 1.027 241 V HN 1.000 nan 8.190 nan 0.000 0.483 242 Q N 2.457 122.464 119.800 0.345 0.000 2.421 242 Q HA 0.293 4.634 4.340 0.002 0.000 0.255 242 Q C -2.230 173.895 176.000 0.208 0.000 1.013 242 Q CA -1.314 54.639 55.803 0.251 0.000 0.895 242 Q CB 0.366 29.215 28.738 0.185 0.000 1.271 242 Q HN 0.667 nan 8.270 nan 0.000 0.460 243 P HA -0.113 nan 4.420 nan 0.000 0.261 243 P C -1.059 176.300 177.300 0.099 0.000 1.165 243 P CA 1.058 64.231 63.100 0.122 0.000 0.759 243 P CB 0.276 32.032 31.700 0.093 0.000 0.772 244 I N 2.914 123.532 120.570 0.079 0.000 2.433 244 I HA 0.391 4.563 4.170 0.002 0.000 0.292 244 I C -0.223 175.904 176.117 0.017 0.000 1.001 244 I CA -0.950 60.379 61.300 0.048 0.000 1.119 244 I CB 2.195 40.213 38.000 0.030 0.000 1.289 244 I HN 0.053 nan 8.210 nan 0.000 0.438 245 V N 7.954 127.881 119.914 0.021 0.000 2.409 245 V HA 0.444 4.566 4.120 0.002 0.000 0.290 245 V C -0.474 175.641 176.094 0.035 0.000 1.017 245 V CA -0.495 61.817 62.300 0.019 0.000 0.841 245 V CB 1.544 33.379 31.823 0.020 0.000 1.003 245 V HN 0.512 nan 8.190 nan 0.000 0.426 246 L N 9.377 130.624 121.223 0.040 0.000 2.312 246 L HA 0.449 4.790 4.340 0.002 0.000 0.287 246 L C -1.810 175.132 176.870 0.120 0.000 1.091 246 L CA -1.618 53.276 54.840 0.091 0.000 0.846 246 L CB 0.479 42.580 42.059 0.070 0.000 1.219 246 L HN 0.469 nan 8.230 nan 0.000 0.439 247 P HA -0.024 nan 4.420 nan 0.000 0.265 247 P C -0.355 176.977 177.300 0.053 0.000 1.187 247 P CA -0.038 63.088 63.100 0.043 0.000 0.766 247 P CB 0.676 32.351 31.700 -0.041 0.000 0.820 248 E N 2.186 122.386 120.200 0.001 0.000 2.324 248 E HA 0.191 4.542 4.350 0.002 0.000 0.271 248 E C -0.007 176.531 176.600 -0.103 0.000 1.028 248 E CA 0.267 56.666 56.400 -0.002 0.000 0.890 248 E CB 0.647 30.340 29.700 -0.010 0.000 1.004 248 E HN 0.328 nan 8.360 nan 0.000 0.431 249 K N 2.242 122.573 120.400 -0.115 0.000 2.565 249 K HA 0.170 4.491 4.320 0.002 0.000 0.251 249 K C -0.391 176.079 176.600 -0.216 0.000 0.956 249 K CA -0.341 55.739 56.287 -0.345 0.000 0.809 249 K CB 1.193 33.112 32.500 -0.969 0.000 1.267 249 K HN 0.036 nan 8.250 nan 0.000 0.438 250 D N 0.518 120.804 120.400 -0.190 0.000 2.162 250 D HA 0.030 4.671 4.640 0.002 0.000 0.203 250 D C -0.362 175.888 176.300 -0.084 0.000 0.967 250 D CA 1.055 55.004 54.000 -0.085 0.000 0.840 250 D CB 0.374 41.133 40.800 -0.069 0.000 0.972 250 D HN 0.451 nan 8.370 nan 0.000 0.482 251 S N -0.631 114.936 115.700 -0.223 0.000 2.526 251 S HA 0.501 4.973 4.470 0.002 0.000 0.293 251 S C -1.188 173.225 174.600 -0.311 0.000 1.092 251 S CA -0.879 57.242 58.200 -0.130 0.000 0.980 251 S CB 1.462 64.617 63.200 -0.076 0.000 1.048 251 S HN 0.091 nan 8.310 nan 0.000 0.483 252 W N 2.101 123.394 121.300 -0.011 0.000 2.417 252 W HA 0.499 5.160 4.660 0.002 0.000 0.315 252 W C 0.647 177.160 176.519 -0.011 0.000 1.045 252 W CA -0.538 56.800 57.345 -0.012 0.000 1.221 252 W CB 1.310 30.763 29.460 -0.013 0.000 1.309 252 W HN 0.714 nan 8.180 nan 0.000 0.453 253 T N -1.393 113.260 114.554 0.165 0.000 2.918 253 T HA 0.229 4.581 4.350 0.002 0.000 0.283 253 T C 0.988 175.771 174.700 0.138 0.000 1.001 253 T CA -0.797 61.368 62.100 0.109 0.000 1.041 253 T CB 1.418 70.311 68.868 0.042 0.000 1.028 253 T HN 0.230 nan 8.240 nan 0.000 0.511 254 V N 1.823 121.789 119.914 0.087 0.000 2.313 254 V HA -0.262 3.859 4.120 0.002 0.000 0.253 254 V C 2.811 178.950 176.094 0.076 0.000 1.070 254 V CA 2.598 64.939 62.300 0.069 0.000 1.057 254 V CB -1.271 30.576 31.823 0.040 0.000 0.653 254 V HN 1.013 nan 8.190 nan 0.000 0.450 255 N N 0.079 118.819 118.700 0.067 0.000 2.188 255 N HA -0.149 4.592 4.740 0.002 0.000 0.184 255 N C 1.428 176.992 175.510 0.091 0.000 1.018 255 N CA 1.501 54.585 53.050 0.057 0.000 0.858 255 N CB -0.220 38.285 38.487 0.030 0.000 0.989 255 N HN 0.493 nan 8.380 nan 0.000 0.426 256 D N -0.126 120.361 120.400 0.146 0.000 2.178 256 D HA -0.049 4.592 4.640 0.002 0.000 0.202 256 D C 1.826 178.339 176.300 0.354 0.000 0.974 256 D CA 0.710 54.861 54.000 0.251 0.000 0.841 256 D CB 0.023 40.991 40.800 0.281 0.000 0.953 256 D HN 0.452 nan 8.370 nan 0.000 0.478 257 I N 0.519 121.249 120.570 0.267 0.000 2.480 257 I HA -0.174 3.998 4.170 0.002 0.000 0.251 257 I C 2.421 178.567 176.117 0.047 0.000 1.124 257 I CA 0.582 61.945 61.300 0.106 0.000 1.444 257 I CB -0.166 37.854 38.000 0.034 0.000 1.098 257 I HN -0.108 nan 8.210 nan 0.000 0.428 258 Q N 1.089 120.922 119.800 0.056 0.000 2.061 258 Q HA -0.252 4.090 4.340 0.002 0.000 0.204 258 Q C 2.201 178.222 176.000 0.034 0.000 0.984 258 Q CA 1.755 57.578 55.803 0.032 0.000 0.846 258 Q CB -0.043 28.711 28.738 0.028 0.000 0.902 258 Q HN 0.412 nan 8.270 nan 0.000 0.421 259 K N 0.502 120.935 120.400 0.055 0.000 2.026 259 K HA -0.113 4.208 4.320 0.002 0.000 0.208 259 K C 2.074 178.706 176.600 0.053 0.000 1.048 259 K CA 0.870 57.185 56.287 0.047 0.000 0.929 259 K CB -0.217 32.315 32.500 0.053 0.000 0.713 259 K HN 0.154 nan 8.250 nan 0.000 0.439 260 L N 0.885 122.158 121.223 0.084 0.000 1.990 260 L HA -0.271 4.071 4.340 0.002 0.000 0.213 260 L C 2.130 179.004 176.870 0.007 0.000 1.072 260 L CA 1.442 56.311 54.840 0.048 0.000 0.755 260 L CB -0.279 41.776 42.059 -0.006 0.000 0.889 260 L HN 0.058 nan 8.230 nan 0.000 0.432 261 V N -0.207 119.703 119.914 -0.006 0.000 2.469 261 V HA -0.240 3.882 4.120 0.002 0.000 0.251 261 V C 2.515 178.624 176.094 0.025 0.000 1.064 261 V CA 1.829 64.125 62.300 -0.008 0.000 1.066 261 V CB -1.125 30.691 31.823 -0.013 0.000 0.667 261 V HN 0.664 nan 8.190 nan 0.000 0.461 262 G N -0.456 108.363 108.800 0.032 0.000 2.403 262 G HA2 -0.180 3.781 3.960 0.002 0.000 0.216 262 G HA3 -0.180 3.781 3.960 0.002 0.000 0.216 262 G C 1.662 176.612 174.900 0.083 0.000 1.154 262 G CA 0.506 45.634 45.100 0.047 0.000 0.784 262 G HN 0.476 nan 8.290 nan 0.000 0.538 263 K N -0.197 120.243 120.400 0.067 0.000 2.167 263 K HA 0.223 4.544 4.320 0.002 0.000 0.203 263 K C 2.382 179.060 176.600 0.129 0.000 1.052 263 K CA 0.256 56.605 56.287 0.102 0.000 0.956 263 K CB -0.137 32.399 32.500 0.059 0.000 0.735 263 K HN 0.229 nan 8.250 nan 0.000 0.451 264 L N 1.011 122.276 121.223 0.069 0.000 2.005 264 L HA -0.190 4.152 4.340 0.002 0.000 0.207 264 L C 1.936 178.855 176.870 0.081 0.000 1.072 264 L CA 0.946 55.811 54.840 0.041 0.000 0.744 264 L CB -0.581 41.475 42.059 -0.004 0.000 0.895 264 L HN 0.205 nan 8.230 nan 0.000 0.433 265 N N -0.204 118.554 118.700 0.098 0.000 2.060 265 N HA -0.299 4.443 4.740 0.002 0.000 0.195 265 N C 1.487 177.104 175.510 0.180 0.000 1.028 265 N CA 1.739 54.862 53.050 0.122 0.000 0.861 265 N CB -0.529 38.035 38.487 0.128 0.000 1.029 265 N HN 0.505 nan 8.380 nan 0.000 0.428 266 W N 1.760 123.076 121.300 0.027 0.000 2.355 266 W HA -0.146 4.515 4.660 0.002 0.000 0.309 266 W C 2.092 178.665 176.519 0.088 0.000 1.206 266 W CA 1.742 59.107 57.345 0.034 0.000 1.284 266 W CB -0.269 29.182 29.460 -0.015 0.000 1.145 266 W HN 0.090 nan 8.180 nan 0.000 0.502 267 A N 0.743 123.657 122.820 0.157 0.000 1.986 267 A HA -0.273 4.048 4.320 0.002 0.000 0.220 267 A C 1.914 179.582 177.584 0.139 0.000 1.171 267 A CA 2.441 54.557 52.037 0.133 0.000 0.640 267 A CB -1.323 17.701 19.000 0.040 0.000 0.811 267 A HN 0.397 nan 8.150 nan 0.000 0.451 268 S N -0.064 115.677 115.700 0.067 0.000 2.603 268 S HA -0.119 4.353 4.470 0.002 0.000 0.229 268 S C 1.372 175.973 174.600 0.002 0.000 0.972 268 S CA 0.857 59.085 58.200 0.047 0.000 0.935 268 S CB -0.561 62.654 63.200 0.024 0.000 0.769 268 S HN 0.765 nan 8.310 nan 0.000 0.536 269 Q N -0.468 119.328 119.800 -0.007 0.000 2.472 269 Q HA 0.318 4.660 4.340 0.002 0.000 0.208 269 Q C 1.272 177.344 176.000 0.120 0.000 0.958 269 Q CA 0.535 56.370 55.803 0.054 0.000 0.932 269 Q CB -0.119 28.691 28.738 0.120 0.000 1.007 269 Q HN 0.643 nan 8.270 nan 0.000 0.508 270 I N -2.277 118.301 120.570 0.013 0.000 5.183 270 I HA 0.086 4.257 4.170 0.002 0.000 0.343 270 I C -0.890 175.042 176.117 -0.309 0.000 1.230 270 I CA -0.273 60.924 61.300 -0.173 0.000 1.473 270 I CB 0.999 38.760 38.000 -0.399 0.000 1.569 270 I HN -0.098 nan 8.210 nan 0.000 0.544 271 Y N 5.208 125.451 120.300 -0.095 0.000 2.504 271 Y HA 0.427 4.979 4.550 0.004 0.000 0.351 271 Y C -2.066 173.786 175.900 -0.080 0.000 0.988 271 Y CA -2.414 55.634 58.100 -0.087 0.000 1.239 271 Y CB -0.124 38.298 38.460 -0.064 0.000 1.128 271 Y HN 0.073 nan 8.280 nan 0.000 0.525 272 P HA 0.166 nan 4.420 nan 0.000 0.275 272 P C 0.775 178.081 177.300 0.009 0.000 1.228 272 P CA 0.396 63.488 63.100 -0.013 0.000 0.786 272 P CB 1.557 33.235 31.700 -0.037 0.000 0.927 273 G N 1.802 110.598 108.800 -0.006 0.000 2.176 273 G HA2 -0.207 3.754 3.960 0.002 0.000 0.253 273 G HA3 -0.207 3.754 3.960 0.002 0.000 0.253 273 G C 0.333 175.227 174.900 -0.011 0.000 0.979 273 G CA -0.423 44.671 45.100 -0.010 0.000 0.641 273 G HN 0.492 nan 8.290 nan 0.000 0.530 274 I N 1.488 122.059 120.570 0.002 0.000 2.821 274 I HA 0.094 4.266 4.170 0.002 0.000 0.294 274 I C 0.870 176.974 176.117 -0.021 0.000 1.210 274 I CA 1.111 62.405 61.300 -0.010 0.000 1.430 274 I CB 0.242 38.245 38.000 0.005 0.000 1.356 274 I HN 0.184 nan 8.210 nan 0.000 0.563 275 K N 5.059 125.438 120.400 -0.036 0.000 2.281 275 K HA 0.583 4.904 4.320 0.002 0.000 0.242 275 K C 0.042 176.612 176.600 -0.049 0.000 0.971 275 K CA -0.662 55.599 56.287 -0.043 0.000 0.834 275 K CB 2.930 35.398 32.500 -0.054 0.000 1.181 275 K HN 0.318 nan 8.250 nan 0.000 0.435 276 V N 1.019 120.904 119.914 -0.049 0.000 3.363 276 V HA -0.007 4.114 4.120 0.002 0.000 0.270 276 V C 1.771 177.831 176.094 -0.058 0.000 1.667 276 V CA 0.256 62.525 62.300 -0.052 0.000 1.034 276 V CB 0.379 32.184 31.823 -0.031 0.000 0.857 276 V HN 0.758 nan 8.190 nan 0.000 0.410 277 R N 0.189 120.655 120.500 -0.056 0.000 2.097 277 R HA -0.218 4.123 4.340 0.002 0.000 0.236 277 R C 2.202 178.465 176.300 -0.062 0.000 1.135 277 R CA 2.339 58.406 56.100 -0.056 0.000 0.934 277 R CB -0.051 30.214 30.300 -0.059 0.000 0.846 277 R HN 0.387 nan 8.270 nan 0.000 0.431 278 Q N 0.314 120.072 119.800 -0.070 0.000 2.077 278 Q HA -0.179 4.162 4.340 0.002 0.000 0.206 278 Q C 2.141 178.089 176.000 -0.087 0.000 0.989 278 Q CA 1.236 56.994 55.803 -0.075 0.000 0.853 278 Q CB -0.400 28.289 28.738 -0.081 0.000 0.907 278 Q HN 0.351 nan 8.270 nan 0.000 0.418 279 L N -0.363 120.798 121.223 -0.103 0.000 2.012 279 L HA -0.215 4.126 4.340 0.002 0.000 0.210 279 L C 2.581 179.398 176.870 -0.088 0.000 1.073 279 L CA 1.298 56.063 54.840 -0.124 0.000 0.748 279 L CB -1.540 40.432 42.059 -0.145 0.000 0.891 279 L HN 0.300 nan 8.230 nan 0.000 0.431 280 C N -0.051 119.210 119.300 -0.066 0.000 2.432 280 C HA -0.179 4.283 4.460 0.002 0.000 0.277 280 C C 2.808 177.773 174.990 -0.042 0.000 1.249 280 C CA 0.524 59.514 59.018 -0.046 0.000 1.725 280 C CB -0.571 27.147 27.740 -0.037 0.000 2.028 280 C HN 0.473 nan 8.230 nan 0.000 0.477 281 K N 0.384 120.757 120.400 -0.046 0.000 2.107 281 K HA -0.235 4.087 4.320 0.002 0.000 0.211 281 K C 1.703 178.282 176.600 -0.035 0.000 1.049 281 K CA 1.477 57.741 56.287 -0.039 0.000 0.927 281 K CB -0.423 32.051 32.500 -0.043 0.000 0.714 281 K HN 0.555 nan 8.250 nan 0.000 0.452 282 L N 0.680 121.876 121.223 -0.044 0.000 2.079 282 L HA -0.215 4.126 4.340 0.002 0.000 0.210 282 L C 2.312 179.169 176.870 -0.021 0.000 1.081 282 L CA 1.140 55.958 54.840 -0.037 0.000 0.752 282 L CB -0.576 41.452 42.059 -0.052 0.000 0.896 282 L HN 0.226 nan 8.230 nan 0.000 0.433 283 L N -0.079 121.131 121.223 -0.021 0.000 2.217 283 L HA -0.083 4.258 4.340 0.002 0.000 0.211 283 L C 1.319 178.186 176.870 -0.006 0.000 1.107 283 L CA 0.179 55.013 54.840 -0.010 0.000 0.783 283 L CB -0.479 41.574 42.059 -0.010 0.000 0.919 283 L HN 0.360 nan 8.230 nan 0.000 0.442 284 R N 0.473 120.968 120.500 -0.010 0.000 2.698 284 R HA 0.235 4.576 4.340 0.002 0.000 0.266 284 R C 1.017 177.315 176.300 -0.003 0.000 1.026 284 R CA 0.426 56.522 56.100 -0.007 0.000 1.102 284 R CB -0.434 29.860 30.300 -0.009 0.000 0.978 284 R HN 0.162 nan 8.270 nan 0.000 0.436 285 G N 1.088 109.887 108.800 -0.001 0.000 2.225 285 G HA2 -0.326 3.636 3.960 0.002 0.000 0.267 285 G HA3 -0.326 3.636 3.960 0.002 0.000 0.267 285 G C 0.267 175.169 174.900 0.002 0.000 1.024 285 G CA 0.580 45.681 45.100 0.001 0.000 0.784 285 G HN 0.847 nan 8.290 nan 0.000 0.507 286 T N -0.656 113.899 114.554 0.003 0.000 2.855 286 T HA 0.421 4.773 4.350 0.002 0.000 0.322 286 T C 1.335 176.039 174.700 0.006 0.000 1.088 286 T CA 0.840 62.943 62.100 0.005 0.000 1.104 286 T CB 0.365 69.237 68.868 0.006 0.000 0.996 286 T HN 0.454 nan 8.240 nan 0.000 0.549 287 K N 1.025 121.431 120.400 0.009 0.000 2.580 287 K HA 0.756 5.078 4.320 0.002 0.000 0.287 287 K C 0.279 176.885 176.600 0.009 0.000 1.005 287 K CA -0.418 55.875 56.287 0.009 0.000 1.200 287 K CB -0.286 32.220 32.500 0.010 0.000 1.568 287 K HN 0.670 nan 8.250 nan 0.000 0.685 288 A N 0.564 123.389 122.820 0.009 0.000 2.386 288 A HA 0.129 4.450 4.320 0.002 0.000 0.246 288 A C 1.192 178.784 177.584 0.012 0.000 1.089 288 A CA -0.030 52.012 52.037 0.008 0.000 0.790 288 A CB -0.478 18.525 19.000 0.006 0.000 1.042 288 A HN 0.611 nan 8.150 nan 0.000 0.497 289 L N 0.302 121.531 121.223 0.010 0.000 2.127 289 L HA -0.166 4.176 4.340 0.002 0.000 0.211 289 L C 2.633 179.512 176.870 0.016 0.000 1.089 289 L CA 2.011 56.860 54.840 0.014 0.000 0.757 289 L CB -0.474 41.590 42.059 0.008 0.000 0.899 289 L HN 1.013 nan 8.230 nan 0.000 0.434 290 T N -3.905 110.655 114.554 0.009 0.000 3.148 290 T HA -0.058 4.294 4.350 0.002 0.000 0.253 290 T C 0.682 175.388 174.700 0.010 0.000 1.134 290 T CA -0.221 61.883 62.100 0.005 0.000 1.051 290 T CB -0.157 68.710 68.868 -0.001 0.000 0.959 290 T HN 0.283 nan 8.240 nan 0.000 0.525 291 E N 1.362 121.572 120.200 0.017 0.000 2.338 291 E HA 0.329 4.681 4.350 0.002 0.000 0.272 291 E C -0.709 175.913 176.600 0.036 0.000 1.029 291 E CA -0.587 55.826 56.400 0.021 0.000 0.872 291 E CB 0.908 30.620 29.700 0.020 0.000 1.015 291 E HN 0.070 nan 8.360 nan 0.000 0.417 292 V N 5.981 125.917 119.914 0.035 0.000 2.686 292 V HA 0.142 4.264 4.120 0.002 0.000 0.295 292 V C 0.243 176.376 176.094 0.066 0.000 1.055 292 V CA -0.180 62.154 62.300 0.056 0.000 1.050 292 V CB 1.002 32.849 31.823 0.039 0.000 0.984 292 V HN 0.603 nan 8.190 nan 0.000 0.482 293 I N 5.960 126.590 120.570 0.100 0.000 2.418 293 I HA 0.379 4.550 4.170 0.002 0.000 0.287 293 I C -2.456 173.715 176.117 0.090 0.000 1.008 293 I CA -2.241 59.106 61.300 0.077 0.000 1.104 293 I CB 1.737 39.773 38.000 0.061 0.000 1.264 293 I HN 0.424 nan 8.210 nan 0.000 0.438 294 P HA 0.140 nan 4.420 nan 0.000 0.267 294 P C -0.208 177.109 177.300 0.028 0.000 1.209 294 P CA -0.157 62.975 63.100 0.053 0.000 0.763 294 P CB 0.518 32.237 31.700 0.031 0.000 0.816 295 L N 3.703 124.943 121.223 0.029 0.000 2.433 295 L HA 0.053 4.395 4.340 0.002 0.000 0.284 295 L C 1.019 177.868 176.870 -0.034 0.000 1.120 295 L CA 0.076 54.895 54.840 -0.035 0.000 0.879 295 L CB -0.279 41.742 42.059 -0.064 0.000 1.232 295 L HN 0.446 nan 8.230 nan 0.000 0.454 296 T N 2.476 117.004 114.554 -0.043 0.000 2.882 296 T HA -0.147 4.205 4.350 0.002 0.000 0.330 296 T C 1.364 176.037 174.700 -0.045 0.000 1.075 296 T CA 0.307 62.383 62.100 -0.040 0.000 1.129 296 T CB 0.537 69.377 68.868 -0.047 0.000 1.071 296 T HN 0.619 nan 8.240 nan 0.000 0.531 297 E N 1.421 121.600 120.200 -0.035 0.000 2.072 297 E HA -0.120 4.231 4.350 0.002 0.000 0.190 297 E C 1.940 178.514 176.600 -0.043 0.000 0.982 297 E CA 1.175 57.555 56.400 -0.034 0.000 0.803 297 E CB 0.124 29.809 29.700 -0.025 0.000 0.755 297 E HN 0.597 nan 8.360 nan 0.000 0.453 298 E N 0.911 121.083 120.200 -0.047 0.000 2.051 298 E HA -0.134 4.217 4.350 0.002 0.000 0.192 298 E C 1.957 178.516 176.600 -0.068 0.000 0.991 298 E CA 1.190 57.557 56.400 -0.054 0.000 0.799 298 E CB -0.705 28.964 29.700 -0.053 0.000 0.748 298 E HN 0.260 nan 8.360 nan 0.000 0.449 299 A N 1.496 124.269 122.820 -0.078 0.000 1.986 299 A HA -0.273 4.049 4.320 0.002 0.000 0.220 299 A C 2.024 179.535 177.584 -0.121 0.000 1.171 299 A CA 1.753 53.725 52.037 -0.109 0.000 0.640 299 A CB -0.382 18.544 19.000 -0.122 0.000 0.811 299 A HN 0.132 nan 8.150 nan 0.000 0.451 300 E N -0.108 120.037 120.200 -0.091 0.000 2.051 300 E HA -0.092 4.259 4.350 0.002 0.000 0.189 300 E C 2.120 178.680 176.600 -0.066 0.000 0.979 300 E CA 1.146 57.499 56.400 -0.078 0.000 0.803 300 E CB -0.437 29.234 29.700 -0.047 0.000 0.761 300 E HN 0.710 nan 8.360 nan 0.000 0.451 301 L N 0.961 122.150 121.223 -0.057 0.000 2.042 301 L HA -0.175 4.166 4.340 0.002 0.000 0.210 301 L C 2.654 179.488 176.870 -0.060 0.000 1.076 301 L CA 1.381 56.191 54.840 -0.050 0.000 0.749 301 L CB -0.540 41.492 42.059 -0.045 0.000 0.893 301 L HN 0.118 nan 8.230 nan 0.000 0.432 302 E N 0.821 120.978 120.200 -0.073 0.000 2.031 302 E HA -0.248 4.103 4.350 0.002 0.000 0.193 302 E C 2.389 178.934 176.600 -0.092 0.000 0.994 302 E CA 1.174 57.526 56.400 -0.081 0.000 0.800 302 E CB -0.100 29.547 29.700 -0.090 0.000 0.752 302 E HN 0.424 nan 8.360 nan 0.000 0.447 303 L N 0.303 121.456 121.223 -0.116 0.000 2.043 303 L HA -0.238 4.103 4.340 0.002 0.000 0.212 303 L C 2.451 179.273 176.870 -0.080 0.000 1.075 303 L CA 1.555 56.319 54.840 -0.127 0.000 0.752 303 L CB -0.441 41.514 42.059 -0.174 0.000 0.891 303 L HN 0.281 nan 8.230 nan 0.000 0.432 304 A N -0.579 122.204 122.820 -0.062 0.000 1.855 304 A HA -0.281 4.040 4.320 0.002 0.000 0.215 304 A C 2.161 179.720 177.584 -0.043 0.000 1.191 304 A CA 1.705 53.717 52.037 -0.041 0.000 0.613 304 A CB -0.674 18.306 19.000 -0.033 0.000 0.829 304 A HN 0.536 nan 8.150 nan 0.000 0.442 305 E N -0.270 119.902 120.200 -0.047 0.000 2.267 305 E HA -0.221 4.130 4.350 0.002 0.000 0.197 305 E C 1.473 178.043 176.600 -0.049 0.000 0.998 305 E CA 1.139 57.512 56.400 -0.044 0.000 0.830 305 E CB -0.099 29.574 29.700 -0.045 0.000 0.751 305 E HN 0.539 nan 8.360 nan 0.000 0.491 306 N N 0.557 119.221 118.700 -0.060 0.000 2.207 306 N HA -0.076 4.666 4.740 0.002 0.000 0.182 306 N C 1.653 177.117 175.510 -0.077 0.000 1.020 306 N CA 0.841 53.848 53.050 -0.071 0.000 0.858 306 N CB -0.137 38.301 38.487 -0.082 0.000 0.991 306 N HN 0.213 nan 8.380 nan 0.000 0.427 307 R N 0.690 121.155 120.500 -0.059 0.000 2.096 307 R HA -0.112 4.229 4.340 0.002 0.000 0.235 307 R C 1.854 178.125 176.300 -0.048 0.000 1.127 307 R CA 1.008 57.078 56.100 -0.050 0.000 0.968 307 R CB -0.219 30.066 30.300 -0.024 0.000 0.861 307 R HN 0.206 nan 8.270 nan 0.000 0.440 308 E N 1.668 121.844 120.200 -0.039 0.000 2.049 308 E HA -0.179 4.172 4.350 0.002 0.000 0.198 308 E C 1.816 178.400 176.600 -0.026 0.000 1.007 308 E CA 1.490 57.872 56.400 -0.029 0.000 0.809 308 E CB -0.265 29.419 29.700 -0.027 0.000 0.749 308 E HN 0.288 nan 8.360 nan 0.000 0.450 309 I N 0.112 120.662 120.570 -0.033 0.000 2.163 309 I HA -0.281 3.890 4.170 0.002 0.000 0.243 309 I C 2.270 178.369 176.117 -0.029 0.000 1.085 309 I CA 1.086 62.380 61.300 -0.010 0.000 1.347 309 I CB -0.243 37.750 38.000 -0.012 0.000 1.044 309 I HN 0.170 nan 8.210 nan 0.000 0.408 310 L N 0.214 121.349 121.223 -0.148 0.000 2.465 310 L HA -0.092 4.249 4.340 0.002 0.000 0.224 310 L C 0.981 177.801 176.870 -0.082 0.000 1.145 310 L CA 0.261 54.941 54.840 -0.267 0.000 0.834 310 L CB -0.392 41.486 42.059 -0.302 0.000 0.944 310 L HN 0.044 nan 8.230 nan 0.000 0.451 311 K N 2.480 122.861 120.400 -0.032 0.000 2.319 311 K HA -0.076 4.246 4.320 0.002 0.000 0.277 311 K C 0.035 176.654 176.600 0.031 0.000 1.111 311 K CA 0.494 56.780 56.287 -0.002 0.000 1.093 311 K CB -0.282 32.216 32.500 -0.003 0.000 0.910 311 K HN 0.148 nan 8.250 nan 0.000 0.452 312 E N 2.418 122.644 120.200 0.043 0.000 7.682 312 E HA -0.111 4.241 4.350 0.002 0.000 0.456 312 E C -2.730 173.944 176.600 0.124 0.000 0.479 312 E CA -0.498 55.940 56.400 0.062 0.000 0.871 312 E CB -0.970 28.753 29.700 0.038 0.000 0.970 312 E HN 0.314 nan 8.360 nan 0.000 0.262 313 P HA 0.258 nan 4.420 nan 0.000 0.269 313 P C -0.565 176.748 177.300 0.022 0.000 1.209 313 P CA -0.313 62.859 63.100 0.120 0.000 0.776 313 P CB 0.637 32.374 31.700 0.061 0.000 0.876 314 V N 2.921 122.737 119.914 -0.163 0.000 2.876 314 V HA 0.475 4.596 4.120 0.002 0.000 0.312 314 V C -0.071 175.736 176.094 -0.478 0.000 1.085 314 V CA -0.608 61.429 62.300 -0.438 0.000 0.945 314 V CB 1.913 33.259 31.823 -0.795 0.000 1.017 314 V HN 0.739 nan 8.190 nan 0.000 0.428 315 H N 1.165 119.945 119.070 -0.484 0.000 2.894 315 H HA 0.825 5.383 4.556 0.003 0.000 0.368 315 H C -0.342 174.560 175.328 -0.710 0.000 1.181 315 H CA -0.748 54.934 56.048 -0.610 0.000 1.146 315 H CB 2.370 31.837 29.762 -0.491 0.000 1.839 315 H HN 0.808 nan 8.280 nan 0.000 0.557 316 G N 0.353 108.527 108.800 -1.044 0.000 2.417 316 G HA2 0.493 4.455 3.960 0.002 0.000 0.334 316 G HA3 0.493 4.455 3.960 0.002 0.000 0.334 316 G C -0.004 174.602 174.900 -0.490 0.000 1.150 316 G CA -0.370 44.190 45.100 -0.899 0.000 0.923 316 G HN 0.674 nan 8.290 nan 0.000 0.485 317 V N -0.936 118.954 119.914 -0.040 0.000 3.134 317 V HA 0.656 4.777 4.120 0.002 0.000 0.313 317 V C -0.226 176.006 176.094 0.231 0.000 1.069 317 V CA -1.220 61.120 62.300 0.067 0.000 1.048 317 V CB 0.756 32.650 31.823 0.118 0.000 1.119 317 V HN 0.574 nan 8.190 nan 0.000 0.461 318 Y N -0.172 120.340 120.300 0.353 0.000 2.436 318 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 318 Y C -0.148 175.944 175.900 0.319 0.000 1.318 318 Y CA -0.441 57.860 58.100 0.336 0.000 1.493 318 Y CB 0.537 39.136 38.460 0.232 0.000 1.547 318 Y HN 0.730 nan 8.280 nan 0.000 0.549 319 Y N 1.310 121.835 120.300 0.375 0.000 2.328 319 Y HA 0.321 4.874 4.550 0.005 0.000 0.337 319 Y C -0.935 175.050 175.900 0.143 0.000 1.008 319 Y CA -1.585 56.661 58.100 0.243 0.000 1.129 319 Y CB 0.882 39.554 38.460 0.353 0.000 1.185 319 Y HN 0.487 nan 8.280 nan 0.000 0.476 320 D N 8.626 128.694 120.400 -0.553 0.000 2.427 320 D HA 0.306 4.947 4.640 0.002 0.000 0.226 320 D C -2.102 173.640 176.300 -0.930 0.000 1.076 320 D CA -2.598 51.069 54.000 -0.554 0.000 0.849 320 D CB 1.983 42.638 40.800 -0.242 0.000 1.052 320 D HN 0.361 nan 8.370 nan 0.000 0.515 321 P HA -0.073 nan 4.420 nan 0.000 0.230 321 P C 0.744 177.905 177.300 -0.231 0.000 1.158 321 P CA 0.505 63.298 63.100 -0.512 0.000 0.769 321 P CB 0.112 31.715 31.700 -0.160 0.000 0.807 322 S N -2.216 113.356 115.700 -0.213 0.000 2.597 322 S HA 0.220 4.691 4.470 0.002 0.000 0.224 322 S C 0.586 175.119 174.600 -0.111 0.000 0.955 322 S CA -0.328 57.800 58.200 -0.119 0.000 0.933 322 S CB -0.345 62.800 63.200 -0.091 0.000 0.788 322 S HN 0.077 nan 8.310 nan 0.000 0.488 323 K N 0.050 120.363 120.400 -0.146 0.000 2.372 323 K HA 0.514 4.835 4.320 0.002 0.000 0.251 323 K C -1.411 175.131 176.600 -0.097 0.000 1.055 323 K CA -0.962 55.259 56.287 -0.109 0.000 0.879 323 K CB 0.750 33.186 32.500 -0.108 0.000 1.384 323 K HN -0.056 nan 8.250 nan 0.000 0.465 324 D N 0.422 120.768 120.400 -0.090 0.000 2.451 324 D HA 0.391 5.033 4.640 0.002 0.000 0.259 324 D C -0.813 175.391 176.300 -0.160 0.000 1.201 324 D CA -0.231 53.705 54.000 -0.107 0.000 1.028 324 D CB 0.729 41.466 40.800 -0.106 0.000 1.095 324 D HN 0.170 nan 8.370 nan 0.000 0.539 325 L N 1.729 122.811 121.223 -0.234 0.000 2.349 325 L HA 0.373 4.715 4.340 0.002 0.000 0.278 325 L C -0.965 175.645 176.870 -0.433 0.000 0.996 325 L CA -0.775 53.834 54.840 -0.385 0.000 0.825 325 L CB 1.333 43.102 42.059 -0.483 0.000 1.243 325 L HN 0.164 nan 8.230 nan 0.000 0.412 326 I N 3.078 123.306 120.570 -0.569 0.000 2.404 326 I HA 0.546 4.717 4.170 0.002 0.000 0.293 326 I C 0.270 175.948 176.117 -0.732 0.000 0.992 326 I CA -0.685 60.227 61.300 -0.647 0.000 1.149 326 I CB 1.688 39.223 38.000 -0.776 0.000 1.315 326 I HN 0.522 nan 8.210 nan 0.000 0.446 327 A N 6.339 128.811 122.820 -0.581 0.000 2.318 327 A HA 0.716 5.038 4.320 0.002 0.000 0.317 327 A C -0.277 177.225 177.584 -0.136 0.000 1.159 327 A CA -0.590 51.210 52.037 -0.396 0.000 0.799 327 A CB 1.006 19.691 19.000 -0.525 0.000 1.194 327 A HN 0.726 nan 8.150 nan 0.000 0.479 328 E N 1.565 121.775 120.200 0.017 0.000 2.195 328 E HA 0.625 4.976 4.350 0.002 0.000 0.271 328 E C -1.200 175.523 176.600 0.203 0.000 0.923 328 E CA -0.463 56.018 56.400 0.135 0.000 0.790 328 E CB 2.222 32.039 29.700 0.195 0.000 1.155 328 E HN 0.611 nan 8.360 nan 0.000 0.402 329 I N 2.140 122.820 120.570 0.185 0.000 2.498 329 I HA 0.215 4.386 4.170 0.002 0.000 0.290 329 I C -0.886 175.360 176.117 0.216 0.000 1.032 329 I CA -0.954 60.482 61.300 0.226 0.000 1.073 329 I CB 1.883 39.979 38.000 0.161 0.000 1.251 329 I HN 0.301 nan 8.210 nan 0.000 0.426 330 Q N 4.451 124.390 119.800 0.232 0.000 2.337 330 Q HA 0.388 4.729 4.340 0.002 0.000 0.266 330 Q C -0.590 175.513 176.000 0.171 0.000 1.023 330 Q CA -0.840 55.063 55.803 0.167 0.000 0.829 330 Q CB 2.090 30.875 28.738 0.078 0.000 1.306 330 Q HN 0.367 nan 8.270 nan 0.000 0.449 331 K N 1.727 122.154 120.400 0.044 0.000 2.379 331 K HA 0.035 4.356 4.320 0.002 0.000 0.284 331 K C 0.080 176.481 176.600 -0.331 0.000 1.044 331 K CA 0.374 56.397 56.287 -0.440 0.000 0.974 331 K CB 0.580 32.778 32.500 -0.504 0.000 0.962 331 K HN 0.674 nan 8.250 nan 0.000 0.474 332 Q N 2.377 121.932 119.800 -0.409 0.000 2.391 332 Q HA 0.151 4.493 4.340 0.002 0.000 0.211 332 Q C 0.365 176.214 176.000 -0.252 0.000 0.908 332 Q CA 0.481 56.141 55.803 -0.239 0.000 0.920 332 Q CB 0.839 29.480 28.738 -0.161 0.000 1.056 332 Q HN 1.039 nan 8.270 nan 0.000 0.523 333 G N 0.017 108.597 108.800 -0.368 0.000 2.247 333 G HA2 -0.179 3.782 3.960 0.002 0.000 0.229 333 G HA3 -0.179 3.782 3.960 0.002 0.000 0.229 333 G C -1.302 173.441 174.900 -0.262 0.000 1.345 333 G CA -1.010 43.932 45.100 -0.264 0.000 1.100 333 G HN 0.080 nan 8.290 nan 0.000 0.473 334 Q N 1.179 120.880 119.800 -0.165 0.000 2.608 334 Q HA 0.145 4.487 4.340 0.002 0.000 0.241 334 Q C 1.541 177.472 176.000 -0.115 0.000 1.098 334 Q CA 1.458 57.189 55.803 -0.119 0.000 1.081 334 Q CB -1.213 27.471 28.738 -0.089 0.000 1.381 334 Q HN 2.292 nan 8.270 nan 0.000 0.431 335 G N 1.867 110.595 108.800 -0.121 0.000 2.225 335 G HA2 -0.314 3.647 3.960 0.002 0.000 0.267 335 G HA3 -0.314 3.647 3.960 0.002 0.000 0.267 335 G C -0.128 174.727 174.900 -0.076 0.000 1.024 335 G CA 0.242 45.340 45.100 -0.004 0.000 0.784 335 G HN 0.556 nan 8.290 nan 0.000 0.507 336 Q N -1.270 118.313 119.800 -0.362 0.000 2.322 336 Q HA 0.601 4.942 4.340 0.002 0.000 0.265 336 Q C -0.692 174.991 176.000 -0.528 0.000 0.985 336 Q CA -0.715 54.930 55.803 -0.262 0.000 0.849 336 Q CB 1.359 29.995 28.738 -0.170 0.000 1.274 336 Q HN 0.400 nan 8.270 nan 0.000 0.449 337 W N 0.623 121.983 121.300 0.100 0.000 2.781 337 W HA 0.630 5.291 4.660 0.002 0.000 0.345 337 W C -0.055 176.567 176.519 0.171 0.000 1.085 337 W CA -0.608 56.827 57.345 0.150 0.000 1.198 337 W CB 2.105 31.703 29.460 0.230 0.000 1.423 337 W HN 0.305 nan 8.180 nan 0.000 0.532 338 T N 1.474 116.261 114.554 0.388 0.000 2.916 338 T HA 0.652 5.003 4.350 0.002 0.000 0.305 338 T C -1.828 173.073 174.700 0.335 0.000 1.119 338 T CA -0.546 61.700 62.100 0.243 0.000 1.008 338 T CB 0.901 69.831 68.868 0.103 0.000 1.129 338 T HN 0.340 nan 8.240 nan 0.000 0.480 339 Y N 0.830 121.214 120.300 0.139 0.000 2.609 339 Y HA 0.828 5.379 4.550 0.002 0.000 0.336 339 Y C -1.570 174.392 175.900 0.104 0.000 1.129 339 Y CA -1.252 56.922 58.100 0.123 0.000 1.040 339 Y CB 1.222 39.756 38.460 0.124 0.000 1.310 339 Y HN 0.434 nan 8.280 nan 0.000 0.460 340 Q N 2.456 122.416 119.800 0.267 0.000 2.359 340 Q HA 0.716 5.057 4.340 0.002 0.000 0.274 340 Q C -1.585 174.529 176.000 0.190 0.000 1.074 340 Q CA -0.595 55.321 55.803 0.187 0.000 0.810 340 Q CB 3.334 32.190 28.738 0.197 0.000 1.342 340 Q HN 0.762 nan 8.270 nan 0.000 0.427 341 I N 2.860 123.520 120.570 0.151 0.000 2.465 341 I HA 0.599 4.770 4.170 0.002 0.000 0.291 341 I C -1.087 175.025 176.117 -0.008 0.000 1.014 341 I CA -0.997 60.278 61.300 -0.041 0.000 1.093 341 I CB 0.898 38.902 38.000 0.007 0.000 1.267 341 I HN 0.650 nan 8.210 nan 0.000 0.431 342 Y N 2.850 123.098 120.300 -0.085 0.000 2.715 342 Y HA 0.540 5.091 4.550 0.002 0.000 0.331 342 Y C -0.053 175.758 175.900 -0.148 0.000 1.197 342 Y CA -0.947 57.102 58.100 -0.085 0.000 1.079 342 Y CB 0.920 39.347 38.460 -0.055 0.000 1.298 342 Y HN 0.439 nan 8.280 nan 0.000 0.477 343 Q N -0.122 119.797 119.800 0.198 0.000 2.477 343 Q HA 0.144 4.485 4.340 0.002 0.000 0.252 343 Q C -0.591 175.502 176.000 0.154 0.000 0.869 343 Q CA 0.305 56.148 55.803 0.067 0.000 0.969 343 Q CB 1.368 30.099 28.738 -0.012 0.000 1.144 343 Q HN 0.748 nan 8.270 nan 0.000 0.577 344 E N 1.977 122.248 120.200 0.119 0.000 2.191 344 E HA 0.259 4.611 4.350 0.002 0.000 0.263 344 E C -2.578 173.800 176.600 -0.370 0.000 0.881 344 E CA -2.511 53.847 56.400 -0.069 0.000 0.757 344 E CB 1.499 31.153 29.700 -0.075 0.000 1.147 344 E HN -0.240 nan 8.360 nan 0.000 0.414 345 P HA -0.143 nan 4.420 nan 0.000 0.235 345 P C -0.934 175.619 177.300 -1.245 0.000 1.068 345 P CA 0.957 63.167 63.100 -1.483 0.000 0.934 345 P CB -0.282 30.729 31.700 -1.148 0.000 0.863 346 F N 0.568 119.956 119.950 -0.936 0.000 2.078 346 F HA -0.188 4.340 4.527 0.002 0.000 0.387 346 F C 0.681 176.304 175.800 -0.294 0.000 0.557 346 F CA 0.063 57.760 58.000 -0.505 0.000 1.954 346 F CB -1.819 36.983 39.000 -0.330 0.000 2.632 346 F HN 0.269 nan 8.300 nan 0.000 0.254 347 K N 2.407 122.728 120.400 -0.132 0.000 2.184 347 K HA 0.241 4.563 4.320 0.002 0.000 0.259 347 K C 0.112 176.724 176.600 0.020 0.000 1.119 347 K CA -0.397 55.855 56.287 -0.059 0.000 0.991 347 K CB 0.082 32.556 32.500 -0.043 0.000 1.522 347 K HN 0.038 nan 8.250 nan 0.000 0.405 348 N N 2.255 120.968 118.700 0.022 0.000 2.454 348 N HA -0.038 4.703 4.740 0.002 0.000 0.260 348 N C 1.192 176.773 175.510 0.120 0.000 1.218 348 N CA 0.054 53.167 53.050 0.105 0.000 0.904 348 N CB 0.704 39.209 38.487 0.031 0.000 1.065 348 N HN 0.290 nan 8.380 nan 0.000 0.462 349 L N 2.176 123.527 121.223 0.214 0.000 2.068 349 L HA -0.008 4.334 4.340 0.002 0.000 0.204 349 L C 1.050 178.214 176.870 0.490 0.000 1.076 349 L CA 1.527 56.582 54.840 0.359 0.000 0.753 349 L CB -0.222 42.051 42.059 0.357 0.000 0.910 349 L HN 0.687 nan 8.230 nan 0.000 0.439 350 K N -2.422 118.199 120.400 0.368 0.000 2.578 350 K HA 0.577 4.898 4.320 0.002 0.000 0.287 350 K C -0.871 175.823 176.600 0.157 0.000 1.010 350 K CA -0.583 55.912 56.287 0.348 0.000 0.889 350 K CB 1.670 34.400 32.500 0.383 0.000 1.514 350 K HN -0.105 nan 8.250 nan 0.000 0.424 351 T N -2.460 112.116 114.554 0.037 0.000 2.858 351 T HA 0.907 5.258 4.350 0.002 0.000 0.285 351 T C 0.031 174.484 174.700 -0.411 0.000 1.052 351 T CA -0.402 61.588 62.100 -0.184 0.000 1.009 351 T CB 1.759 70.541 68.868 -0.143 0.000 1.241 351 T HN 1.115 nan 8.240 nan 0.000 0.542 352 G N 0.047 108.342 108.800 -0.842 0.000 2.368 352 G HA2 0.574 4.535 3.960 0.002 0.000 0.293 352 G HA3 0.574 4.535 3.960 0.002 0.000 0.293 352 G C -2.106 172.413 174.900 -0.635 0.000 1.467 352 G CA -1.034 43.580 45.100 -0.810 0.000 0.804 352 G HN 0.971 nan 8.290 nan 0.000 0.535 353 K N -1.223 119.157 120.400 -0.033 0.000 2.482 353 K HA 0.785 5.106 4.320 0.002 0.000 0.257 353 K C -1.946 174.910 176.600 0.426 0.000 0.969 353 K CA -1.181 55.232 56.287 0.211 0.000 0.842 353 K CB 2.963 35.528 32.500 0.108 0.000 1.359 353 K HN 0.705 nan 8.250 nan 0.000 0.441 354 Y N 0.056 120.549 120.300 0.322 0.000 2.421 354 Y HA 0.572 5.123 4.550 0.002 0.000 0.339 354 Y C -0.771 175.317 175.900 0.312 0.000 0.996 354 Y CA -0.341 57.916 58.100 0.262 0.000 1.046 354 Y CB 2.253 40.824 38.460 0.185 0.000 1.226 354 Y HN 0.833 nan 8.280 nan 0.000 0.445 355 A N 4.996 127.556 122.820 -0.434 0.000 1.933 355 A HA 0.275 4.596 4.320 0.002 0.000 0.198 355 A C 0.585 177.864 177.584 -0.509 0.000 1.617 355 A CA -0.314 51.561 52.037 -0.270 0.000 1.039 355 A CB -0.154 18.776 19.000 -0.116 0.000 1.066 355 A HN 0.721 nan 8.150 nan 0.000 0.484 356 R N -0.084 120.025 120.500 -0.651 0.000 3.033 356 R HA -0.164 4.178 4.340 0.002 0.000 0.215 356 R C -0.102 176.092 176.300 -0.177 0.000 0.815 356 R CA 0.498 56.392 56.100 -0.344 0.000 1.002 356 R CB -0.099 30.049 30.300 -0.253 0.000 0.962 356 R HN 0.438 nan 8.270 nan 0.000 0.382 357 M N 5.478 125.037 119.600 -0.067 0.000 2.350 357 M HA 0.055 4.537 4.480 0.002 0.000 0.338 357 M C -0.179 176.132 176.300 0.019 0.000 1.559 357 M CA 0.885 56.181 55.300 -0.006 0.000 1.217 357 M CB 0.282 32.876 32.600 -0.009 0.000 1.808 357 M HN 0.339 nan 8.290 nan 0.000 0.458 358 R N 4.488 125.023 120.500 0.058 0.000 2.391 358 R HA 0.558 4.899 4.340 0.002 0.000 0.310 358 R C -0.118 176.221 176.300 0.065 0.000 1.174 358 R CA 0.526 56.672 56.100 0.076 0.000 1.118 358 R CB -0.142 30.228 30.300 0.118 0.000 1.134 358 R HN 1.068 nan 8.270 nan 0.000 0.524 359 G N 0.824 109.646 108.800 0.038 0.000 2.525 359 G HA2 -0.168 3.793 3.960 0.002 0.000 0.685 359 G HA3 -0.168 3.793 3.960 0.002 0.000 0.685 359 G C 0.072 174.929 174.900 -0.071 0.000 1.290 359 G CA -0.361 44.745 45.100 0.009 0.000 0.915 359 G HN 0.492 nan 8.290 nan 0.000 0.548 360 A N -0.803 121.882 122.820 -0.224 0.000 1.887 360 A HA 0.422 4.743 4.320 0.002 0.000 0.212 360 A C 0.983 178.336 177.584 -0.385 0.000 1.198 360 A CA 1.763 53.564 52.037 -0.394 0.000 0.628 360 A CB -0.258 18.351 19.000 -0.650 0.000 0.847 360 A HN 1.100 nan 8.150 nan 0.000 0.449 361 H N -0.994 118.125 119.070 0.083 0.000 2.469 361 H HA 0.639 5.196 4.556 0.002 0.000 0.342 361 H C -0.887 174.493 175.328 0.088 0.000 1.115 361 H CA 0.059 56.153 56.048 0.076 0.000 1.204 361 H CB 1.378 31.184 29.762 0.074 0.000 1.492 361 H HN 0.178 nan 8.280 nan 0.000 0.499 362 T N 1.654 116.309 114.554 0.169 0.000 2.769 362 T HA 0.324 4.675 4.350 0.002 0.000 0.306 362 T C -1.457 173.283 174.700 0.067 0.000 1.400 362 T CA -0.968 61.197 62.100 0.109 0.000 1.007 362 T CB 1.719 70.638 68.868 0.084 0.000 1.392 362 T HN 0.911 nan 8.240 nan 0.000 0.500 363 N N 0.592 119.280 118.700 -0.020 0.000 2.262 363 N HA 0.432 5.173 4.740 0.002 0.000 0.295 363 N C 0.146 175.613 175.510 -0.073 0.000 1.161 363 N CA -0.671 52.347 53.050 -0.054 0.000 0.767 363 N CB 0.939 39.328 38.487 -0.163 0.000 1.499 363 N HN 0.367 nan 8.380 nan 0.000 0.476 364 D N 0.191 120.623 120.400 0.052 0.000 2.218 364 D HA -0.157 4.484 4.640 0.002 0.000 0.194 364 D C 1.470 177.724 176.300 -0.076 0.000 1.007 364 D CA 1.192 55.296 54.000 0.174 0.000 0.879 364 D CB -0.012 40.943 40.800 0.257 0.000 0.918 364 D HN 0.409 nan 8.370 nan 0.000 0.449 365 V N 0.292 120.009 119.914 -0.328 0.000 2.453 365 V HA -0.157 3.964 4.120 0.002 0.000 0.247 365 V C 2.314 178.105 176.094 -0.505 0.000 1.048 365 V CA 1.261 63.263 62.300 -0.496 0.000 1.049 365 V CB -0.192 31.106 31.823 -0.875 0.000 0.672 365 V HN 0.187 nan 8.190 nan 0.000 0.457 366 K N -0.385 119.695 120.400 -0.533 0.000 2.097 366 K HA -0.178 4.144 4.320 0.002 0.000 0.205 366 K C 2.285 178.734 176.600 -0.252 0.000 1.050 366 K CA 1.367 57.469 56.287 -0.308 0.000 0.938 366 K CB -0.130 32.244 32.500 -0.209 0.000 0.718 366 K HN 0.535 nan 8.250 nan 0.000 0.442 367 Q N 0.758 120.410 119.800 -0.246 0.000 2.046 367 Q HA -0.113 4.229 4.340 0.002 0.000 0.200 367 Q C 2.249 177.746 176.000 -0.838 0.000 0.975 367 Q CA 0.884 56.488 55.803 -0.332 0.000 0.836 367 Q CB -0.138 28.591 28.738 -0.016 0.000 0.896 367 Q HN 0.312 nan 8.270 nan 0.000 0.428 368 L N 0.789 121.412 121.223 -1.000 0.000 1.997 368 L HA -0.253 4.088 4.340 0.002 0.000 0.216 368 L C 2.622 179.017 176.870 -0.792 0.000 1.074 368 L CA 2.268 56.492 54.840 -1.028 0.000 0.763 368 L CB -0.720 40.942 42.059 -0.661 0.000 0.890 368 L HN 0.410 nan 8.230 nan 0.000 0.434 369 T N -3.193 111.015 114.554 -0.577 0.000 3.055 369 T HA -0.130 4.221 4.350 0.002 0.000 0.265 369 T C 1.494 175.915 174.700 -0.465 0.000 1.111 369 T CA 1.088 62.883 62.100 -0.508 0.000 1.118 369 T CB -0.059 68.675 68.868 -0.223 0.000 0.909 369 T HN 0.439 nan 8.240 nan 0.000 0.501 370 E N 0.683 120.594 120.200 -0.482 0.000 2.072 370 E HA 0.143 4.495 4.350 0.002 0.000 0.190 370 E C 2.617 178.720 176.600 -0.828 0.000 0.982 370 E CA 0.876 56.981 56.400 -0.492 0.000 0.803 370 E CB -0.291 29.212 29.700 -0.327 0.000 0.755 370 E HN 0.646 nan 8.360 nan 0.000 0.453 371 A N 0.849 123.001 122.820 -1.113 0.000 1.940 371 A HA -0.171 4.151 4.320 0.002 0.000 0.219 371 A C 2.436 179.592 177.584 -0.712 0.000 1.176 371 A CA 1.207 52.595 52.037 -1.083 0.000 0.631 371 A CB -0.649 17.835 19.000 -0.860 0.000 0.814 371 A HN 0.133 nan 8.150 nan 0.000 0.446 372 V N -0.353 119.130 119.914 -0.719 0.000 2.358 372 V HA -0.253 3.869 4.120 0.002 0.000 0.246 372 V C 2.732 178.526 176.094 -0.500 0.000 1.047 372 V CA 2.316 64.143 62.300 -0.788 0.000 1.035 372 V CB -0.610 30.531 31.823 -1.137 0.000 0.658 372 V HN 0.702 nan 8.190 nan 0.000 0.452 373 Q N 0.825 120.374 119.800 -0.419 0.000 2.050 373 Q HA -0.217 4.125 4.340 0.002 0.000 0.202 373 Q C 2.292 178.173 176.000 -0.198 0.000 0.980 373 Q CA 1.986 57.641 55.803 -0.247 0.000 0.840 373 Q CB -0.478 28.140 28.738 -0.200 0.000 0.898 373 Q HN 0.494 nan 8.270 nan 0.000 0.424 374 K N 0.351 120.586 120.400 -0.275 0.000 2.025 374 K HA -0.090 4.231 4.320 0.002 0.000 0.207 374 K C 2.038 178.537 176.600 -0.169 0.000 1.049 374 K CA 1.492 57.663 56.287 -0.194 0.000 0.933 374 K CB -0.476 31.886 32.500 -0.230 0.000 0.714 374 K HN 0.422 nan 8.250 nan 0.000 0.438 375 I N 1.184 121.600 120.570 -0.256 0.000 2.361 375 I HA -0.230 3.942 4.170 0.002 0.000 0.251 375 I C 2.145 178.245 176.117 -0.030 0.000 1.133 375 I CA 1.300 62.467 61.300 -0.223 0.000 1.413 375 I CB -0.387 37.416 38.000 -0.328 0.000 1.073 375 I HN 0.169 nan 8.210 nan 0.000 0.424 376 T N -0.037 114.532 114.554 0.024 0.000 2.737 376 T HA -0.149 4.203 4.350 0.002 0.000 0.265 376 T C 1.957 176.671 174.700 0.025 0.000 1.038 376 T CA 1.986 64.133 62.100 0.079 0.000 1.144 376 T CB -0.254 68.661 68.868 0.078 0.000 0.866 376 T HN 0.343 nan 8.240 nan 0.000 0.434 377 T N 1.659 116.207 114.554 -0.011 0.000 2.684 377 T HA -0.142 4.209 4.350 0.002 0.000 0.267 377 T C 1.938 176.618 174.700 -0.033 0.000 1.036 377 T CA 1.612 63.703 62.100 -0.015 0.000 1.148 377 T CB -0.319 68.537 68.868 -0.021 0.000 0.863 377 T HN 0.605 nan 8.240 nan 0.000 0.436 378 E N 0.713 120.884 120.200 -0.048 0.000 2.085 378 E HA -0.162 4.190 4.350 0.002 0.000 0.194 378 E C 2.227 178.751 176.600 -0.127 0.000 0.994 378 E CA 1.477 57.823 56.400 -0.090 0.000 0.801 378 E CB -0.152 29.502 29.700 -0.077 0.000 0.743 378 E HN 0.345 nan 8.360 nan 0.000 0.453 379 S N 0.423 116.122 115.700 -0.002 0.000 2.368 379 S HA -0.108 4.363 4.470 0.002 0.000 0.224 379 S C 1.947 176.577 174.600 0.050 0.000 1.029 379 S CA 1.163 59.454 58.200 0.151 0.000 0.988 379 S CB -0.232 63.114 63.200 0.244 0.000 0.838 379 S HN 0.300 nan 8.310 nan 0.000 0.462 380 I N 1.081 121.662 120.570 0.018 0.000 2.208 380 I HA -0.173 3.999 4.170 0.002 0.000 0.245 380 I C 2.190 178.271 176.117 -0.059 0.000 1.097 380 I CA 0.886 62.188 61.300 0.004 0.000 1.363 380 I CB -0.461 37.547 38.000 0.014 0.000 1.051 380 I HN 0.138 nan 8.210 nan 0.000 0.413 381 V N 1.080 120.933 119.914 -0.103 0.000 2.287 381 V HA -0.290 3.831 4.120 0.002 0.000 0.248 381 V C 2.225 178.167 176.094 -0.255 0.000 1.053 381 V CA 2.036 64.251 62.300 -0.141 0.000 1.027 381 V CB -0.354 31.388 31.823 -0.135 0.000 0.646 381 V HN 0.342 nan 8.190 nan 0.000 0.447 382 I N -1.961 118.335 120.570 -0.456 0.000 2.406 382 I HA -0.138 4.034 4.170 0.002 0.000 0.249 382 I C 1.971 177.591 176.117 -0.827 0.000 1.122 382 I CA 1.363 62.171 61.300 -0.820 0.000 1.431 382 I CB -0.180 36.917 38.000 -1.505 0.000 1.087 382 I HN 0.421 nan 8.210 nan 0.000 0.424 383 W N 0.074 121.222 121.300 -0.254 0.000 2.725 383 W HA 0.357 5.017 4.660 0.001 0.000 0.336 383 W C 1.465 177.882 176.519 -0.170 0.000 1.012 383 W CA 0.579 57.711 57.345 -0.355 0.000 1.566 383 W CB -0.113 29.007 29.460 -0.566 0.000 1.068 383 W HN 0.288 nan 8.180 nan 0.000 0.546 384 G N 2.501 111.330 108.800 0.048 0.000 2.155 384 G HA2 -0.321 3.641 3.960 0.002 0.000 0.257 384 G HA3 -0.321 3.641 3.960 0.002 0.000 0.257 384 G C 0.196 175.141 174.900 0.076 0.000 0.983 384 G CA 1.158 46.289 45.100 0.052 0.000 0.676 384 G HN 0.376 nan 8.290 nan 0.000 0.528 385 K N -1.310 119.150 120.400 0.101 0.000 2.533 385 K HA 0.729 5.050 4.320 0.002 0.000 0.272 385 K C -0.192 176.443 176.600 0.058 0.000 0.985 385 K CA -0.412 55.918 56.287 0.072 0.000 0.876 385 K CB 1.066 33.603 32.500 0.062 0.000 1.452 385 K HN 0.483 nan 8.250 nan 0.000 0.439 386 T N -0.689 113.881 114.554 0.026 0.000 2.909 386 T HA 0.511 4.862 4.350 0.002 0.000 0.289 386 T C -2.223 172.407 174.700 -0.117 0.000 1.005 386 T CA -1.449 60.646 62.100 -0.008 0.000 1.084 386 T CB 0.825 69.718 68.868 0.042 0.000 0.975 386 T HN 0.458 nan 8.240 nan 0.000 0.509 387 P HA 0.379 nan 4.420 nan 0.000 0.282 387 P C -0.783 176.228 177.300 -0.482 0.000 1.259 387 P CA -0.909 61.925 63.100 -0.444 0.000 0.826 387 P CB 0.619 31.930 31.700 -0.648 0.000 1.064 388 K N 1.308 121.487 120.400 -0.369 0.000 2.322 388 K HA 0.300 4.621 4.320 0.002 0.000 0.283 388 K C -0.292 176.118 176.600 -0.317 0.000 1.042 388 K CA -0.041 56.105 56.287 -0.236 0.000 0.958 388 K CB 0.106 32.515 32.500 -0.151 0.000 0.984 388 K HN 0.367 nan 8.250 nan 0.000 0.473 389 F N 1.956 121.868 119.950 -0.064 0.000 2.379 389 F HA 0.263 4.793 4.527 0.004 0.000 0.332 389 F C 0.601 176.413 175.800 0.019 0.000 1.096 389 F CA -0.341 57.622 58.000 -0.061 0.000 1.105 389 F CB 1.230 40.166 39.000 -0.106 0.000 1.189 389 F HN 0.178 nan 8.300 nan 0.000 0.515 390 K N 4.521 125.047 120.400 0.209 0.000 2.535 390 K HA 0.575 4.897 4.320 0.002 0.000 0.253 390 K C -1.406 175.285 176.600 0.151 0.000 0.953 390 K CA -0.411 55.977 56.287 0.168 0.000 0.863 390 K CB 1.567 34.119 32.500 0.087 0.000 1.111 390 K HN 0.484 nan 8.250 nan 0.000 0.431 391 L N 3.809 125.137 121.223 0.176 0.000 2.354 391 L HA 0.526 4.867 4.340 0.002 0.000 0.269 391 L C -2.084 174.845 176.870 0.098 0.000 1.005 391 L CA -2.229 52.642 54.840 0.051 0.000 0.819 391 L CB 2.150 44.073 42.059 -0.227 0.000 1.311 391 L HN 0.418 nan 8.230 nan 0.000 0.423 392 P HA 0.224 nan 4.420 nan 0.000 0.214 392 P C -0.637 176.826 177.300 0.271 0.000 1.807 392 P CA 0.347 63.523 63.100 0.127 0.000 0.921 392 P CB 0.195 31.967 31.700 0.119 0.000 1.835 393 I N -0.393 120.433 120.570 0.426 0.000 2.610 393 I HA 0.204 4.375 4.170 0.002 0.000 0.289 393 I C -0.595 175.843 176.117 0.536 0.000 1.163 393 I CA -0.827 60.686 61.300 0.355 0.000 1.044 393 I CB 2.377 40.423 38.000 0.077 0.000 1.251 393 I HN -0.199 nan 8.210 nan 0.000 0.424 394 Q N 6.016 125.925 119.800 0.181 0.000 2.386 394 Q HA 0.065 4.406 4.340 0.002 0.000 0.282 394 Q C 0.763 176.941 176.000 0.297 0.000 1.050 394 Q CA 0.044 55.796 55.803 -0.086 0.000 0.918 394 Q CB 0.837 29.432 28.738 -0.238 0.000 1.266 394 Q HN 0.585 nan 8.270 nan 0.000 0.423 395 K N 2.220 122.743 120.400 0.206 0.000 2.074 395 K HA -0.233 4.089 4.320 0.002 0.000 0.209 395 K C 1.689 178.486 176.600 0.328 0.000 1.048 395 K CA 1.526 57.990 56.287 0.296 0.000 0.926 395 K CB 0.047 32.550 32.500 0.004 0.000 0.713 395 K HN 0.656 nan 8.250 nan 0.000 0.444 396 E N 0.202 120.489 120.200 0.145 0.000 2.051 396 E HA -0.145 4.207 4.350 0.002 0.000 0.192 396 E C 1.764 178.438 176.600 0.123 0.000 0.991 396 E CA 1.848 58.306 56.400 0.097 0.000 0.799 396 E CB 0.104 29.809 29.700 0.009 0.000 0.748 396 E HN 0.251 nan 8.360 nan 0.000 0.449 397 T N 0.890 115.521 114.554 0.129 0.000 2.652 397 T HA -0.229 4.122 4.350 0.002 0.000 0.267 397 T C 1.318 176.158 174.700 0.233 0.000 1.039 397 T CA 1.380 63.555 62.100 0.124 0.000 1.153 397 T CB -0.688 68.235 68.868 0.091 0.000 0.863 397 T HN 0.463 nan 8.240 nan 0.000 0.428 398 W N 2.311 123.720 121.300 0.181 0.000 2.335 398 W HA -0.196 4.466 4.660 0.003 0.000 0.311 398 W C 1.883 178.632 176.519 0.383 0.000 1.213 398 W CA 1.450 58.952 57.345 0.261 0.000 1.274 398 W CB -0.116 29.543 29.460 0.331 0.000 1.148 398 W HN 0.232 nan 8.180 nan 0.000 0.498 399 E N 0.077 120.458 120.200 0.301 0.000 2.085 399 E HA -0.181 4.170 4.350 0.002 0.000 0.194 399 E C 2.026 178.457 176.600 -0.282 0.000 0.994 399 E CA 2.109 58.553 56.400 0.072 0.000 0.801 399 E CB -1.171 28.605 29.700 0.127 0.000 0.743 399 E HN 0.230 nan 8.360 nan 0.000 0.453 400 T N 1.553 116.032 114.554 -0.125 0.000 2.595 400 T HA -0.178 4.174 4.350 0.002 0.000 0.264 400 T C 1.359 175.930 174.700 -0.215 0.000 1.058 400 T CA 1.522 63.523 62.100 -0.165 0.000 1.166 400 T CB -0.447 68.388 68.868 -0.055 0.000 0.863 400 T HN 0.433 nan 8.240 nan 0.000 0.415 401 W N 1.079 122.204 121.300 -0.291 0.000 2.333 401 W HA -0.212 4.450 4.660 0.002 0.000 0.316 401 W C 2.261 178.563 176.519 -0.361 0.000 1.215 401 W CA 1.795 58.950 57.345 -0.317 0.000 1.278 401 W CB -0.892 28.381 29.460 -0.312 0.000 1.154 401 W HN 0.508 nan 8.180 nan 0.000 0.486 402 W N 2.330 123.238 121.300 -0.654 0.000 2.335 402 W HA -0.176 4.486 4.660 0.003 0.000 0.311 402 W C 2.265 178.509 176.519 -0.459 0.000 1.213 402 W CA 3.082 60.002 57.345 -0.708 0.000 1.274 402 W CB -1.285 27.695 29.460 -0.801 0.000 1.148 402 W HN -0.254 nan 8.180 nan 0.000 0.498 403 T N 0.815 114.622 114.554 -1.246 0.000 2.759 403 T HA -0.220 4.132 4.350 0.002 0.000 0.269 403 T C 1.383 175.755 174.700 -0.548 0.000 1.042 403 T CA 2.244 63.631 62.100 -1.188 0.000 1.140 403 T CB -0.165 68.043 68.868 -1.100 0.000 0.864 403 T HN 0.362 nan 8.240 nan 0.000 0.455 404 E N -1.172 118.742 120.200 -0.476 0.000 2.415 404 E HA 0.113 4.465 4.350 0.002 0.000 0.197 404 E C -0.126 176.294 176.600 -0.301 0.000 1.007 404 E CA -0.315 55.890 56.400 -0.324 0.000 0.890 404 E CB 0.220 29.760 29.700 -0.267 0.000 0.891 404 E HN 0.392 nan 8.360 nan 0.000 0.496 405 Y N 1.576 121.470 120.300 -0.677 0.000 2.497 405 Y HA -0.136 4.415 4.550 0.002 0.000 0.334 405 Y C 1.079 176.731 175.900 -0.413 0.000 1.199 405 Y CA -0.946 56.691 58.100 -0.772 0.000 1.425 405 Y CB 0.343 38.068 38.460 -1.226 0.000 1.291 405 Y HN 0.133 nan 8.280 nan 0.000 0.562 406 W N 3.714 124.574 121.300 -0.734 0.000 2.358 406 W HA -0.103 4.558 4.660 0.003 0.000 0.303 406 W C 0.146 176.398 176.519 -0.444 0.000 1.208 406 W CA 0.707 57.749 57.345 -0.504 0.000 1.274 406 W CB -0.632 28.564 29.460 -0.441 0.000 1.138 406 W HN 0.578 nan 8.180 nan 0.000 0.515 407 Q N 2.053 121.031 119.800 -1.371 0.000 2.340 407 Q HA 0.455 4.796 4.340 0.002 0.000 0.249 407 Q C -0.138 175.661 176.000 -0.336 0.000 0.957 407 Q CA -0.138 55.076 55.803 -0.982 0.000 0.882 407 Q CB 1.376 28.823 28.738 -2.151 0.000 1.235 407 Q HN 0.116 nan 8.270 nan 0.000 0.439 408 A N 3.138 125.906 122.820 -0.085 0.000 2.371 408 A HA 0.525 4.846 4.320 0.002 0.000 0.257 408 A C -0.329 177.283 177.584 0.047 0.000 1.089 408 A CA 0.002 52.047 52.037 0.013 0.000 0.794 408 A CB 1.055 20.078 19.000 0.037 0.000 1.029 408 A HN 0.803 nan 8.150 nan 0.000 0.488 409 T N 1.456 116.068 114.554 0.097 0.000 2.812 409 T HA 0.708 5.060 4.350 0.002 0.000 0.294 409 T C -1.363 173.498 174.700 0.268 0.000 1.159 409 T CA -0.370 61.830 62.100 0.167 0.000 1.008 409 T CB 1.312 70.296 68.868 0.192 0.000 1.289 409 T HN 0.848 nan 8.240 nan 0.000 0.514 410 W N 1.084 122.401 121.300 0.028 0.000 3.064 410 W HA 0.587 5.248 4.660 0.002 0.000 0.328 410 W C -2.821 173.682 176.519 -0.026 0.000 1.210 410 W CA -0.826 56.508 57.345 -0.018 0.000 1.178 410 W CB 0.748 30.173 29.460 -0.058 0.000 1.416 410 W HN 0.624 nan 8.180 nan 0.000 0.568 411 I N 4.392 124.257 120.570 -1.175 0.000 2.685 411 I HA 0.190 4.362 4.170 0.002 0.000 0.289 411 I C -2.043 173.335 176.117 -1.232 0.000 1.292 411 I CA -1.807 58.869 61.300 -1.039 0.000 1.050 411 I CB 2.542 39.930 38.000 -1.020 0.000 1.301 411 I HN 0.038 nan 8.210 nan 0.000 0.425 412 P HA -0.022 nan 4.420 nan 0.000 0.271 412 P C -0.288 176.971 177.300 -0.068 0.000 1.238 412 P CA -0.147 62.825 63.100 -0.213 0.000 0.794 412 P CB 0.482 32.227 31.700 0.075 0.000 0.959 413 E N 1.037 121.250 120.200 0.022 0.000 3.131 413 E HA -0.088 4.263 4.350 0.002 0.000 0.258 413 E C -0.505 176.207 176.600 0.187 0.000 0.901 413 E CA 0.428 56.858 56.400 0.049 0.000 0.964 413 E CB 0.015 29.727 29.700 0.020 0.000 0.903 413 E HN 0.347 nan 8.360 nan 0.000 0.537 414 W N 2.962 124.195 121.300 -0.112 0.000 3.018 414 W HA 0.645 5.306 4.660 0.002 0.000 0.352 414 W C -1.297 175.189 176.519 -0.054 0.000 1.230 414 W CA -1.006 56.296 57.345 -0.073 0.000 1.162 414 W CB 0.634 30.006 29.460 -0.146 0.000 1.483 414 W HN 0.421 nan 8.180 nan 0.000 0.584 415 E N 0.738 120.980 120.200 0.070 0.000 2.366 415 E HA 0.333 4.684 4.350 0.002 0.000 0.278 415 E C -1.607 175.117 176.600 0.205 0.000 0.923 415 E CA -0.950 55.385 56.400 -0.109 0.000 0.761 415 E CB 3.235 32.908 29.700 -0.044 0.000 1.231 415 E HN 0.259 nan 8.360 nan 0.000 0.443 416 F N 2.571 122.520 119.950 -0.003 0.000 2.506 416 F HA 0.387 4.916 4.527 0.003 0.000 0.351 416 F C -0.729 175.145 175.800 0.123 0.000 1.136 416 F CA -0.081 58.025 58.000 0.176 0.000 1.298 416 F CB 0.816 39.877 39.000 0.102 0.000 1.145 416 F HN 0.163 nan 8.300 nan 0.000 0.593 417 V N 6.146 125.516 119.914 -0.906 0.000 2.733 417 V HA 0.320 4.441 4.120 0.002 0.000 0.306 417 V C -1.177 174.287 176.094 -1.051 0.000 1.084 417 V CA -0.887 60.958 62.300 -0.758 0.000 0.905 417 V CB 1.717 33.396 31.823 -0.241 0.000 1.010 417 V HN 0.856 nan 8.190 nan 0.000 0.424 418 N N 4.250 122.518 118.700 -0.722 0.000 2.807 418 N HA 0.256 4.997 4.740 0.002 0.000 0.259 418 N C -0.329 175.107 175.510 -0.122 0.000 1.149 418 N CA 0.177 53.005 53.050 -0.370 0.000 1.042 418 N CB 0.351 38.818 38.487 -0.032 0.000 1.367 418 N HN 0.878 nan 8.380 nan 0.000 0.516 419 T N 0.568 115.065 114.554 -0.095 0.000 2.991 419 T HA 0.489 4.841 4.350 0.002 0.000 0.347 419 T C -2.734 171.977 174.700 0.018 0.000 1.122 419 T CA -1.966 60.118 62.100 -0.027 0.000 1.062 419 T CB 1.567 70.420 68.868 -0.026 0.000 1.043 419 T HN 0.078 nan 8.240 nan 0.000 0.491 420 P HA 0.260 nan 4.420 nan 0.000 0.269 420 P C -2.300 175.016 177.300 0.028 0.000 1.215 420 P CA -0.990 62.139 63.100 0.048 0.000 0.780 420 P CB -0.293 31.434 31.700 0.045 0.000 0.898 421 P HA 0.170 nan 4.420 nan 0.000 0.276 421 P C -0.667 176.683 177.300 0.084 0.000 1.235 421 P CA -0.123 63.012 63.100 0.058 0.000 0.772 421 P CB 0.304 32.029 31.700 0.042 0.000 0.871 422 L N 3.502 124.787 121.223 0.103 0.000 2.436 422 L HA 0.175 4.516 4.340 0.002 0.000 0.265 422 L C 0.359 177.293 176.870 0.107 0.000 1.168 422 L CA -0.357 54.563 54.840 0.132 0.000 0.815 422 L CB 0.706 42.852 42.059 0.145 0.000 1.109 422 L HN 0.157 nan 8.230 nan 0.000 0.462 423 V N 2.859 122.845 119.914 0.120 0.000 2.465 423 V HA 0.550 4.671 4.120 0.002 0.000 0.279 423 V C -0.071 176.011 176.094 -0.020 0.000 1.045 423 V CA -0.598 61.753 62.300 0.085 0.000 0.938 423 V CB 1.078 32.967 31.823 0.109 0.000 0.986 423 V HN 0.881 nan 8.190 nan 0.000 0.467 424 K N 4.202 124.526 120.400 -0.126 0.000 2.575 424 K HA 0.611 4.933 4.320 0.002 0.000 0.279 424 K C -1.878 174.511 176.600 -0.353 0.000 0.969 424 K CA -1.091 55.036 56.287 -0.266 0.000 0.868 424 K CB 1.474 33.718 32.500 -0.426 0.000 1.457 424 K HN 0.203 nan 8.250 nan 0.000 0.426 425 L N 1.913 122.958 121.223 -0.297 0.000 2.331 425 L HA 0.189 4.530 4.340 0.002 0.000 0.278 425 L C 0.234 176.916 176.870 -0.314 0.000 1.106 425 L CA 0.144 54.830 54.840 -0.257 0.000 0.824 425 L CB -0.086 41.872 42.059 -0.168 0.000 1.142 425 L HN 0.805 nan 8.230 nan 0.000 0.443 426 W N 4.032 125.261 121.300 -0.119 0.000 3.180 426 W HA 0.073 4.734 4.660 0.002 0.000 0.254 426 W C 0.007 176.619 176.519 0.156 0.000 1.318 426 W CA -0.044 57.315 57.345 0.022 0.000 1.608 426 W CB -0.171 29.348 29.460 0.098 0.000 1.124 426 W HN 0.561 nan 8.180 nan 0.000 0.694 427 Y N -3.079 117.319 120.300 0.164 0.000 2.687 427 Y HA 0.426 4.978 4.550 0.003 0.000 0.338 427 Y C -1.111 174.840 175.900 0.084 0.000 1.189 427 Y CA -1.941 56.227 58.100 0.113 0.000 1.097 427 Y CB 0.256 38.787 38.460 0.118 0.000 1.342 427 Y HN -0.331 nan 8.280 nan 0.000 0.461 428 Q N 2.332 122.274 119.800 0.237 0.000 2.340 428 Q HA 0.448 4.790 4.340 0.002 0.000 0.268 428 Q C -1.293 174.840 176.000 0.221 0.000 1.031 428 Q CA -1.018 54.878 55.803 0.156 0.000 0.804 428 Q CB 3.164 31.950 28.738 0.080 0.000 1.286 428 Q HN 0.737 nan 8.270 nan 0.000 0.448 429 L N 2.080 123.424 121.223 0.202 0.000 2.452 429 L HA 0.104 4.445 4.340 0.002 0.000 0.267 429 L C 0.935 177.880 176.870 0.125 0.000 1.188 429 L CA 0.451 55.378 54.840 0.144 0.000 0.821 429 L CB 0.225 42.339 42.059 0.092 0.000 1.102 429 L HN 0.399 nan 8.230 nan 0.000 0.470 430 E N 2.154 122.452 120.200 0.164 0.000 2.392 430 E HA 0.072 4.424 4.350 0.002 0.000 0.256 430 E C 0.554 177.310 176.600 0.260 0.000 1.145 430 E CA -0.169 56.364 56.400 0.221 0.000 0.929 430 E CB 0.544 30.434 29.700 0.316 0.000 0.998 430 E HN 0.341 nan 8.360 nan 0.000 0.442 431 K N 0.673 121.193 120.400 0.199 0.000 2.356 431 K HA 0.125 4.446 4.320 0.002 0.000 0.195 431 K C 0.186 176.931 176.600 0.242 0.000 1.037 431 K CA 0.381 56.785 56.287 0.194 0.000 1.014 431 K CB 0.607 33.160 32.500 0.088 0.000 0.815 431 K HN 0.280 nan 8.250 nan 0.000 0.507 432 E N 0.903 121.164 120.200 0.101 0.000 2.277 432 E HA 0.394 4.745 4.350 0.002 0.000 0.266 432 E C -2.719 173.436 176.600 -0.741 0.000 0.901 432 E CA -2.888 53.385 56.400 -0.211 0.000 0.782 432 E CB 1.466 31.094 29.700 -0.121 0.000 1.228 432 E HN -0.211 nan 8.360 nan 0.000 0.424 433 P HA 0.150 nan 4.420 nan 0.000 0.268 433 P C -0.272 176.820 177.300 -0.347 0.000 1.205 433 P CA 0.186 62.772 63.100 -0.857 0.000 0.771 433 P CB 0.362 31.762 31.700 -0.501 0.000 0.858 434 I N 2.495 122.951 120.570 -0.190 0.000 2.312 434 I HA 0.129 4.301 4.170 0.002 0.000 0.291 434 I C 0.330 176.415 176.117 -0.053 0.000 1.031 434 I CA -0.887 60.368 61.300 -0.075 0.000 1.293 434 I CB 0.785 38.779 38.000 -0.009 0.000 1.403 434 I HN 0.008 nan 8.210 nan 0.000 0.484 435 V N 6.147 126.033 119.914 -0.047 0.000 2.655 435 V HA 0.150 4.271 4.120 0.002 0.000 0.300 435 V C 1.314 177.400 176.094 -0.013 0.000 1.044 435 V CA 0.874 63.156 62.300 -0.031 0.000 1.095 435 V CB 0.754 32.559 31.823 -0.028 0.000 0.952 435 V HN 1.146 nan 8.190 nan 0.000 0.485 436 G N 3.840 112.635 108.800 -0.007 0.000 2.249 436 G HA2 -0.037 3.925 3.960 0.002 0.000 0.273 436 G HA3 -0.037 3.925 3.960 0.002 0.000 0.273 436 G C 0.154 175.060 174.900 0.010 0.000 1.036 436 G CA 0.268 45.369 45.100 0.001 0.000 0.824 436 G HN 1.560 nan 8.290 nan 0.000 0.504 437 A N -0.665 122.164 122.820 0.015 0.000 2.365 437 A HA 0.787 5.109 4.320 0.002 0.000 0.318 437 A C 0.142 177.756 177.584 0.049 0.000 1.091 437 A CA -0.174 51.884 52.037 0.034 0.000 0.763 437 A CB 1.091 20.113 19.000 0.037 0.000 1.248 437 A HN 0.530 nan 8.150 nan 0.000 0.442 438 E N 1.131 121.377 120.200 0.076 0.000 2.376 438 E HA 0.211 4.562 4.350 0.002 0.000 0.266 438 E C -0.495 176.180 176.600 0.125 0.000 1.009 438 E CA 0.132 56.573 56.400 0.068 0.000 0.902 438 E CB 0.446 30.183 29.700 0.062 0.000 0.972 438 E HN 0.571 nan 8.360 nan 0.000 0.439 439 T N 4.984 119.573 114.554 0.058 0.000 2.794 439 T HA 0.208 4.559 4.350 0.002 0.000 0.296 439 T C -0.594 174.132 174.700 0.042 0.000 0.949 439 T CA -0.102 62.043 62.100 0.075 0.000 1.101 439 T CB -0.004 68.896 68.868 0.052 0.000 0.905 439 T HN 0.218 nan 8.240 nan 0.000 0.516 440 F N 2.576 122.465 119.950 -0.102 0.000 2.415 440 F HA 0.399 4.928 4.527 0.003 0.000 0.348 440 F C -0.148 175.604 175.800 -0.080 0.000 1.119 440 F CA -1.180 56.760 58.000 -0.099 0.000 1.069 440 F CB 0.851 39.727 39.000 -0.207 0.000 1.124 440 F HN 0.507 nan 8.300 nan 0.000 0.472 441 Y N 3.401 123.763 120.300 0.104 0.000 2.434 441 Y HA 0.477 5.029 4.550 0.003 0.000 0.341 441 Y C 0.150 176.144 175.900 0.156 0.000 0.965 441 Y CA -0.997 57.161 58.100 0.097 0.000 1.205 441 Y CB 0.858 39.342 38.460 0.039 0.000 1.121 441 Y HN 0.377 nan 8.280 nan 0.000 0.507 442 V N -0.189 119.871 119.914 0.243 0.000 2.966 442 V HA 0.828 4.949 4.120 0.002 0.000 0.317 442 V C -0.650 175.539 176.094 0.157 0.000 1.070 442 V CA -0.566 61.878 62.300 0.240 0.000 1.008 442 V CB 2.097 34.040 31.823 0.200 0.000 1.070 442 V HN 0.616 nan 8.190 nan 0.000 0.457 443 D N -0.437 120.044 120.400 0.136 0.000 2.683 443 D HA 0.664 5.305 4.640 0.002 0.000 0.246 443 D C -0.598 175.746 176.300 0.074 0.000 1.238 443 D CA 0.473 54.524 54.000 0.084 0.000 0.759 443 D CB 1.964 42.798 40.800 0.056 0.000 1.349 443 D HN 1.178 nan 8.370 nan 0.000 0.426 444 G N -0.190 108.647 108.800 0.063 0.000 2.620 444 G HA2 0.848 4.809 3.960 0.002 0.000 0.301 444 G HA3 0.848 4.809 3.960 0.002 0.000 0.301 444 G C -1.555 173.377 174.900 0.054 0.000 1.347 444 G CA -0.289 44.848 45.100 0.062 0.000 0.971 444 G HN 0.633 nan 8.290 nan 0.000 0.488 445 A N -0.235 122.615 122.820 0.050 0.000 2.520 445 A HA 0.975 5.297 4.320 0.002 0.000 0.298 445 A C -0.493 177.116 177.584 0.042 0.000 1.051 445 A CA -0.031 52.037 52.037 0.052 0.000 0.690 445 A CB 1.671 20.705 19.000 0.057 0.000 1.281 445 A HN 2.246 nan 8.150 nan 0.000 0.402 446 A N 1.635 124.478 122.820 0.039 0.000 2.414 446 A HA 0.739 5.060 4.320 0.002 0.000 0.306 446 A C -0.781 176.818 177.584 0.025 0.000 1.054 446 A CA -0.693 51.362 52.037 0.029 0.000 0.724 446 A CB 1.183 20.198 19.000 0.025 0.000 1.267 446 A HN 0.805 nan 8.150 nan 0.000 0.418 447 N N 1.319 120.031 118.700 0.020 0.000 2.420 447 N HA 0.142 4.884 4.740 0.002 0.000 0.249 447 N C 0.889 176.406 175.510 0.012 0.000 1.033 447 N CA -0.292 52.767 53.050 0.016 0.000 0.944 447 N CB 0.775 39.270 38.487 0.013 0.000 1.113 447 N HN 0.678 nan 8.380 nan 0.000 0.502 448 R N 1.745 122.252 120.500 0.011 0.000 2.159 448 R HA -0.112 4.230 4.340 0.002 0.000 0.237 448 R C 0.740 177.044 176.300 0.006 0.000 1.131 448 R CA 1.122 57.227 56.100 0.008 0.000 0.982 448 R CB 0.312 30.616 30.300 0.006 0.000 0.868 448 R HN 0.627 nan 8.270 nan 0.000 0.453 449 E N -0.291 119.913 120.200 0.006 0.000 2.011 449 E HA -0.099 4.253 4.350 0.002 0.000 0.191 449 E C 2.116 178.720 176.600 0.006 0.000 0.979 449 E CA 1.881 58.284 56.400 0.005 0.000 0.822 449 E CB -0.851 28.852 29.700 0.005 0.000 0.782 449 E HN 0.320 nan 8.360 nan 0.000 0.459 450 T N -1.095 113.463 114.554 0.007 0.000 2.995 450 T HA -0.055 4.297 4.350 0.002 0.000 0.269 450 T C 0.939 175.644 174.700 0.009 0.000 1.091 450 T CA 1.240 63.345 62.100 0.007 0.000 1.128 450 T CB -0.053 68.820 68.868 0.007 0.000 0.891 450 T HN 0.096 nan 8.240 nan 0.000 0.492 451 K N -0.186 120.219 120.400 0.010 0.000 3.274 451 K HA -0.095 4.227 4.320 0.002 0.000 0.300 451 K C -0.336 176.272 176.600 0.013 0.000 1.230 451 K CA 0.585 56.878 56.287 0.011 0.000 0.884 451 K CB -2.085 30.421 32.500 0.010 0.000 1.242 451 K HN 0.567 nan 8.250 nan 0.000 0.467 452 L N -0.005 121.225 121.223 0.013 0.000 2.375 452 L HA 0.561 4.902 4.340 0.002 0.000 0.271 452 L C 0.971 177.852 176.870 0.017 0.000 1.107 452 L CA -0.040 54.809 54.840 0.014 0.000 0.806 452 L CB 1.376 43.442 42.059 0.012 0.000 1.146 452 L HN 0.217 nan 8.230 nan 0.000 0.447 453 G N 1.742 110.554 108.800 0.019 0.000 2.659 453 G HA2 0.503 4.464 3.960 0.002 0.000 0.296 453 G HA3 0.503 4.464 3.960 0.002 0.000 0.296 453 G C -1.391 173.522 174.900 0.021 0.000 1.369 453 G CA -0.568 44.546 45.100 0.023 0.000 0.937 453 G HN 0.372 nan 8.290 nan 0.000 0.485 454 K N -0.150 120.263 120.400 0.022 0.000 2.203 454 K HA 0.776 5.097 4.320 0.002 0.000 0.251 454 K C -0.697 175.916 176.600 0.022 0.000 0.944 454 K CA -0.683 55.614 56.287 0.015 0.000 0.829 454 K CB 2.486 34.991 32.500 0.009 0.000 1.125 454 K HN 0.693 nan 8.250 nan 0.000 0.430 455 A N 0.931 123.760 122.820 0.015 0.000 2.486 455 A HA 0.852 5.173 4.320 0.002 0.000 0.300 455 A C -0.570 177.007 177.584 -0.011 0.000 1.048 455 A CA -0.305 51.747 52.037 0.025 0.000 0.696 455 A CB 2.056 21.085 19.000 0.048 0.000 1.278 455 A HN 0.785 nan 8.150 nan 0.000 0.405 456 G N -0.247 108.552 108.800 -0.001 0.000 2.427 456 G HA2 0.709 4.670 3.960 0.002 0.000 0.306 456 G HA3 0.709 4.670 3.960 0.002 0.000 0.306 456 G C -1.510 173.418 174.900 0.047 0.000 1.280 456 G CA 0.328 45.374 45.100 -0.091 0.000 0.837 456 G HN 2.153 nan 8.290 nan 0.000 0.482 457 Y N -1.989 118.369 120.300 0.096 0.000 2.689 457 Y HA 0.787 5.338 4.550 0.002 0.000 0.333 457 Y C -0.953 174.986 175.900 0.066 0.000 1.208 457 Y CA -1.666 56.512 58.100 0.129 0.000 1.055 457 Y CB 1.233 39.849 38.460 0.260 0.000 1.304 457 Y HN 1.456 nan 8.280 nan 0.000 0.455 458 V N -0.290 119.879 119.914 0.425 0.000 2.623 458 V HA 0.792 4.914 4.120 0.002 0.000 0.304 458 V C 0.036 176.165 176.094 0.059 0.000 1.054 458 V CA 0.189 62.624 62.300 0.225 0.000 0.882 458 V CB 0.691 32.560 31.823 0.076 0.000 1.002 458 V HN 1.486 nan 8.190 nan 0.000 0.424 459 T N 1.470 115.916 114.554 -0.180 0.000 3.133 459 T HA 0.363 4.715 4.350 0.002 0.000 0.329 459 T C 0.786 175.412 174.700 -0.124 0.000 1.248 459 T CA 0.530 62.419 62.100 -0.351 0.000 0.933 459 T CB 0.835 69.226 68.868 -0.794 0.000 1.943 459 T HN 1.095 nan 8.240 nan 0.000 0.572 460 N N -1.004 117.623 118.700 -0.122 0.000 2.118 460 N HA 0.053 4.795 4.740 0.002 0.000 0.226 460 N C 0.759 176.232 175.510 -0.062 0.000 1.305 460 N CA -0.410 52.608 53.050 -0.052 0.000 0.890 460 N CB 0.183 38.680 38.487 0.017 0.000 1.118 460 N HN 0.643 nan 8.380 nan 0.000 0.511 461 R N 0.717 121.162 120.500 -0.093 0.000 2.480 461 R HA 0.315 4.656 4.340 0.002 0.000 0.277 461 R C 0.635 176.894 176.300 -0.069 0.000 1.008 461 R CA 0.382 56.439 56.100 -0.071 0.000 1.090 461 R CB -0.075 30.182 30.300 -0.072 0.000 1.234 461 R HN 0.244 nan 8.270 nan 0.000 0.549 462 G N 1.860 110.616 108.800 -0.072 0.000 2.184 462 G HA2 -0.384 3.578 3.960 0.002 0.000 0.264 462 G HA3 -0.384 3.578 3.960 0.002 0.000 0.264 462 G C 0.407 175.285 174.900 -0.036 0.000 0.975 462 G CA 0.400 45.470 45.100 -0.050 0.000 0.642 462 G HN 0.385 nan 8.290 nan 0.000 0.536 463 R N 0.410 120.873 120.500 -0.061 0.000 2.827 463 R HA 0.582 4.923 4.340 0.002 0.000 0.269 463 R C 0.428 176.788 176.300 0.099 0.000 1.048 463 R CA 0.804 56.903 56.100 -0.002 0.000 1.173 463 R CB 0.311 30.578 30.300 -0.056 0.000 1.070 463 R HN 0.491 nan 8.270 nan 0.000 0.498 464 Q N 1.173 121.106 119.800 0.220 0.000 2.594 464 Q HA 0.323 4.664 4.340 0.002 0.000 0.278 464 Q C -1.965 174.000 176.000 -0.058 0.000 0.961 464 Q CA -0.816 55.077 55.803 0.151 0.000 0.844 464 Q CB 1.705 30.466 28.738 0.038 0.000 1.475 464 Q HN 0.551 nan 8.270 nan 0.000 0.389 465 K N 1.143 121.318 120.400 -0.375 0.000 2.622 465 K HA 0.551 4.873 4.320 0.002 0.000 0.273 465 K C -2.276 174.085 176.600 -0.398 0.000 0.957 465 K CA -0.536 55.484 56.287 -0.445 0.000 0.861 465 K CB 2.104 34.215 32.500 -0.648 0.000 1.405 465 K HN 0.338 nan 8.250 nan 0.000 0.406 466 V N 2.975 122.754 119.914 -0.225 0.000 2.711 466 V HA 0.431 4.553 4.120 0.002 0.000 0.304 466 V C -0.872 175.165 176.094 -0.095 0.000 1.097 466 V CA -0.823 61.391 62.300 -0.143 0.000 0.906 466 V CB 1.846 33.617 31.823 -0.087 0.000 1.015 466 V HN 0.565 nan 8.190 nan 0.000 0.427 467 V N 3.240 123.112 119.914 -0.070 0.000 2.994 467 V HA 0.701 4.822 4.120 0.002 0.000 0.318 467 V C 0.252 176.338 176.094 -0.014 0.000 1.085 467 V CA -0.319 61.959 62.300 -0.037 0.000 0.998 467 V CB 2.708 34.515 31.823 -0.026 0.000 1.063 467 V HN 0.944 nan 8.190 nan 0.000 0.447 468 T N 3.637 118.188 114.554 -0.004 0.000 2.940 468 T HA 0.829 5.180 4.350 0.002 0.000 0.288 468 T C -0.864 173.845 174.700 0.015 0.000 1.033 468 T CA -0.408 61.696 62.100 0.005 0.000 1.033 468 T CB 1.385 70.254 68.868 0.003 0.000 1.079 468 T HN 0.382 nan 8.240 nan 0.000 0.496 469 L N 1.088 122.323 121.223 0.019 0.000 2.445 469 L HA 0.531 4.872 4.340 0.002 0.000 0.262 469 L C 1.065 177.947 176.870 0.020 0.000 0.974 469 L CA -0.908 53.947 54.840 0.024 0.000 0.822 469 L CB 2.389 44.468 42.059 0.033 0.000 1.339 469 L HN 0.874 nan 8.230 nan 0.000 0.409 470 T N -4.421 110.144 114.554 0.020 0.000 2.971 470 T HA 0.148 4.500 4.350 0.002 0.000 0.252 470 T C 0.303 175.012 174.700 0.015 0.000 1.022 470 T CA 0.200 62.310 62.100 0.016 0.000 0.980 470 T CB 0.303 69.179 68.868 0.014 0.000 1.044 470 T HN 0.555 nan 8.240 nan 0.000 0.501 471 D N 2.110 122.521 120.400 0.017 0.000 2.846 471 D HA 0.231 4.873 4.640 0.002 0.000 0.279 471 D C -0.363 175.948 176.300 0.019 0.000 1.222 471 D CA -0.004 54.006 54.000 0.016 0.000 0.769 471 D CB 1.270 42.078 40.800 0.014 0.000 1.299 471 D HN 0.507 nan 8.370 nan 0.000 0.537 472 T N -1.748 112.819 114.554 0.020 0.000 2.768 472 T HA 0.769 5.120 4.350 0.002 0.000 0.268 472 T C 0.496 175.207 174.700 0.018 0.000 0.969 472 T CA -0.536 61.578 62.100 0.024 0.000 1.008 472 T CB 1.815 70.702 68.868 0.032 0.000 1.371 472 T HN 0.147 nan 8.240 nan 0.000 0.587 473 T N -2.541 112.024 114.554 0.018 0.000 2.841 473 T HA 0.436 4.787 4.350 0.002 0.000 0.296 473 T C 0.526 175.232 174.700 0.010 0.000 1.166 473 T CA -0.882 61.221 62.100 0.006 0.000 1.007 473 T CB 1.292 70.153 68.868 -0.012 0.000 1.253 473 T HN 0.474 nan 8.240 nan 0.000 0.511 474 N N 0.297 118.998 118.700 0.000 0.000 2.061 474 N HA -0.168 4.573 4.740 0.002 0.000 0.193 474 N C 2.001 177.517 175.510 0.010 0.000 1.030 474 N CA 1.786 54.843 53.050 0.012 0.000 0.856 474 N CB -0.295 38.197 38.487 0.008 0.000 1.023 474 N HN 0.649 nan 8.380 nan 0.000 0.424 475 Q N 0.497 120.256 119.800 -0.068 0.000 2.077 475 Q HA -0.175 4.166 4.340 0.002 0.000 0.206 475 Q C 1.817 177.884 176.000 0.113 0.000 0.989 475 Q CA 1.561 57.303 55.803 -0.101 0.000 0.853 475 Q CB 0.026 28.475 28.738 -0.483 0.000 0.907 475 Q HN 0.320 nan 8.270 nan 0.000 0.418 476 K N -0.462 119.981 120.400 0.072 0.000 2.026 476 K HA -0.128 4.193 4.320 0.002 0.000 0.208 476 K C 2.239 178.897 176.600 0.097 0.000 1.048 476 K CA 1.782 58.126 56.287 0.094 0.000 0.929 476 K CB -0.288 32.249 32.500 0.063 0.000 0.713 476 K HN 0.373 nan 8.250 nan 0.000 0.439 477 T N -0.908 113.693 114.554 0.078 0.000 2.881 477 T HA -0.139 4.212 4.350 0.002 0.000 0.270 477 T C 1.606 176.367 174.700 0.101 0.000 1.068 477 T CA 1.318 63.466 62.100 0.080 0.000 1.131 477 T CB -0.178 68.726 68.868 0.061 0.000 0.871 477 T HN 0.230 nan 8.240 nan 0.000 0.479 478 E N 0.072 120.346 120.200 0.123 0.000 2.230 478 E HA 0.158 4.510 4.350 0.002 0.000 0.192 478 E C 1.745 178.430 176.600 0.142 0.000 0.987 478 E CA 0.077 56.561 56.400 0.140 0.000 0.841 478 E CB -0.021 29.783 29.700 0.174 0.000 0.783 478 E HN 0.233 nan 8.360 nan 0.000 0.481 479 L N 0.654 121.966 121.223 0.149 0.000 2.131 479 L HA -0.096 4.245 4.340 0.002 0.000 0.206 479 L C 2.252 179.203 176.870 0.136 0.000 1.087 479 L CA 1.507 56.414 54.840 0.112 0.000 0.767 479 L CB -0.749 41.368 42.059 0.096 0.000 0.917 479 L HN 0.073 nan 8.230 nan 0.000 0.441 480 Q N -0.165 119.722 119.800 0.145 0.000 2.061 480 Q HA -0.136 4.206 4.340 0.002 0.000 0.204 480 Q C 2.292 178.398 176.000 0.177 0.000 0.984 480 Q CA 2.155 58.068 55.803 0.183 0.000 0.846 480 Q CB -0.379 28.439 28.738 0.133 0.000 0.902 480 Q HN 0.448 nan 8.270 nan 0.000 0.421 481 A N -0.239 122.664 122.820 0.138 0.000 1.933 481 A HA -0.141 4.181 4.320 0.002 0.000 0.218 481 A C 2.086 179.763 177.584 0.155 0.000 1.175 481 A CA 1.445 53.566 52.037 0.141 0.000 0.628 481 A CB -0.655 18.423 19.000 0.130 0.000 0.814 481 A HN 0.463 nan 8.150 nan 0.000 0.444 482 I N -2.094 118.554 120.570 0.130 0.000 2.500 482 I HA -0.159 4.013 4.170 0.002 0.000 0.252 482 I C 2.388 178.563 176.117 0.096 0.000 1.142 482 I CA 1.000 62.351 61.300 0.085 0.000 1.451 482 I CB -0.254 37.780 38.000 0.057 0.000 1.093 482 I HN 0.516 nan 8.210 nan 0.000 0.430 483 Y N 1.832 122.131 120.300 -0.003 0.000 2.200 483 Y HA -0.155 4.396 4.550 0.002 0.000 0.290 483 Y C 2.158 178.054 175.900 -0.006 0.000 1.137 483 Y CA 1.267 59.355 58.100 -0.020 0.000 1.163 483 Y CB -0.472 37.986 38.460 -0.004 0.000 0.988 483 Y HN 0.003 nan 8.280 nan 0.000 0.518 484 L N 0.023 121.163 121.223 -0.138 0.000 1.956 484 L HA -0.279 4.062 4.340 0.002 0.000 0.216 484 L C 2.765 179.603 176.870 -0.054 0.000 1.073 484 L CA 1.652 56.422 54.840 -0.116 0.000 0.762 484 L CB -1.245 40.873 42.059 0.098 0.000 0.889 484 L HN 0.273 nan 8.230 nan 0.000 0.433 485 A N -0.551 122.266 122.820 -0.004 0.000 2.084 485 A HA -0.194 4.127 4.320 0.002 0.000 0.221 485 A C 2.200 179.327 177.584 -0.762 0.000 1.161 485 A CA 1.629 53.353 52.037 -0.522 0.000 0.653 485 A CB -0.647 18.125 19.000 -0.381 0.000 0.802 485 A HN 0.452 nan 8.150 nan 0.000 0.457 486 L N -1.853 119.146 121.223 -0.373 0.000 2.354 486 L HA -0.058 4.284 4.340 0.002 0.000 0.212 486 L C 2.640 179.365 176.870 -0.242 0.000 1.091 486 L CA 0.573 55.240 54.840 -0.287 0.000 0.828 486 L CB -0.232 41.759 42.059 -0.113 0.000 0.973 486 L HN 0.450 nan 8.230 nan 0.000 0.461 487 Q N -0.275 119.360 119.800 -0.275 0.000 2.187 487 Q HA -0.116 4.226 4.340 0.002 0.000 0.199 487 Q C 0.237 176.162 176.000 -0.124 0.000 0.957 487 Q CA 0.894 56.564 55.803 -0.222 0.000 0.857 487 Q CB 0.305 28.842 28.738 -0.334 0.000 0.929 487 Q HN 0.369 nan 8.270 nan 0.000 0.453 488 D N -1.086 119.245 120.400 -0.115 0.000 2.559 488 D HA 0.052 4.694 4.640 0.002 0.000 0.234 488 D C 0.530 176.853 176.300 0.039 0.000 1.226 488 D CA 0.173 54.190 54.000 0.028 0.000 0.830 488 D CB 0.771 41.716 40.800 0.242 0.000 1.028 488 D HN 0.119 nan 8.370 nan 0.000 0.492 489 S N -1.634 113.999 115.700 -0.112 0.000 2.679 489 S HA 0.416 4.887 4.470 0.002 0.000 0.258 489 S C 1.215 175.806 174.600 -0.015 0.000 1.068 489 S CA 0.166 58.335 58.200 -0.051 0.000 1.115 489 S CB 0.900 63.867 63.200 -0.389 0.000 1.078 489 S HN 0.301 nan 8.310 nan 0.000 0.603 490 G N 2.288 111.065 108.800 -0.038 0.000 2.894 490 G HA2 -0.169 3.792 3.960 0.002 0.000 0.247 490 G HA3 -0.169 3.792 3.960 0.002 0.000 0.247 490 G C 0.236 175.126 174.900 -0.016 0.000 1.442 490 G CA -0.280 44.811 45.100 -0.015 0.000 0.897 490 G HN 0.497 nan 8.290 nan 0.000 0.550 491 L N 0.486 121.707 121.223 -0.002 0.000 2.283 491 L HA -0.007 4.334 4.340 0.002 0.000 0.217 491 L C 1.653 178.525 176.870 0.004 0.000 1.104 491 L CA 2.107 56.947 54.840 0.002 0.000 0.772 491 L CB -0.861 41.205 42.059 0.011 0.000 0.899 491 L HN 0.677 nan 8.230 nan 0.000 0.439 492 E N -1.739 118.466 120.200 0.009 0.000 2.292 492 E HA 0.675 5.026 4.350 0.002 0.000 0.272 492 E C -1.321 175.293 176.600 0.024 0.000 0.881 492 E CA -0.432 55.978 56.400 0.018 0.000 0.754 492 E CB 2.931 32.647 29.700 0.025 0.000 1.201 492 E HN -0.250 nan 8.360 nan 0.000 0.425 493 V N 2.402 122.333 119.914 0.028 0.000 3.023 493 V HA 0.252 4.373 4.120 0.002 0.000 0.294 493 V C -0.982 175.157 176.094 0.076 0.000 1.324 493 V CA -1.084 61.241 62.300 0.042 0.000 0.979 493 V CB 2.347 34.131 31.823 -0.066 0.000 1.093 493 V HN 0.649 nan 8.190 nan 0.000 0.434 494 N N 4.146 122.915 118.700 0.115 0.000 2.430 494 N HA 0.705 5.447 4.740 0.002 0.000 0.292 494 N C -1.292 174.275 175.510 0.095 0.000 1.051 494 N CA -0.468 52.672 53.050 0.151 0.000 0.917 494 N CB 2.668 41.242 38.487 0.146 0.000 1.164 494 N HN 0.499 nan 8.380 nan 0.000 0.484 495 I N 1.438 122.034 120.570 0.044 0.000 2.498 495 I HA 0.285 4.456 4.170 0.002 0.000 0.290 495 I C -0.373 175.696 176.117 -0.081 0.000 1.032 495 I CA -1.112 60.175 61.300 -0.020 0.000 1.073 495 I CB 2.297 40.267 38.000 -0.050 0.000 1.251 495 I HN 0.173 nan 8.210 nan 0.000 0.426 496 V N 4.260 124.076 119.914 -0.162 0.000 2.443 496 V HA 0.673 4.794 4.120 0.002 0.000 0.293 496 V C -0.514 175.523 176.094 -0.096 0.000 1.021 496 V CA 0.101 62.288 62.300 -0.189 0.000 0.848 496 V CB 1.730 33.312 31.823 -0.402 0.000 0.998 496 V HN 0.898 nan 8.190 nan 0.000 0.424 497 T N 2.636 117.168 114.554 -0.036 0.000 2.942 497 T HA 0.583 4.934 4.350 0.002 0.000 0.289 497 T C 0.118 174.771 174.700 -0.079 0.000 1.044 497 T CA 0.217 62.321 62.100 0.006 0.000 1.023 497 T CB 1.866 70.777 68.868 0.072 0.000 1.123 497 T HN 0.987 nan 8.240 nan 0.000 0.512 498 D N 0.367 120.713 120.400 -0.091 0.000 2.501 498 D HA 0.210 4.852 4.640 0.002 0.000 0.226 498 D C 0.199 176.595 176.300 0.160 0.000 1.198 498 D CA -0.330 53.516 54.000 -0.257 0.000 0.830 498 D CB 0.139 40.754 40.800 -0.309 0.000 1.014 498 D HN 0.268 nan 8.370 nan 0.000 0.496 499 S N 0.537 116.407 115.700 0.283 0.000 2.543 499 S HA 0.060 4.531 4.470 0.002 0.000 0.299 499 S C 1.052 175.876 174.600 0.372 0.000 1.125 499 S CA -0.600 57.801 58.200 0.336 0.000 1.098 499 S CB 0.726 64.077 63.200 0.251 0.000 1.063 499 S HN 0.237 nan 8.310 nan 0.000 0.493 500 Q N 3.281 123.295 119.800 0.356 0.000 2.197 500 Q HA -0.215 4.126 4.340 0.002 0.000 0.207 500 Q C 1.209 177.248 176.000 0.064 0.000 0.984 500 Q CA 1.808 57.608 55.803 -0.006 0.000 0.869 500 Q CB -0.190 28.430 28.738 -0.197 0.000 0.906 500 Q HN 0.992 nan 8.270 nan 0.000 0.426 501 Y N 0.145 120.471 120.300 0.042 0.000 2.070 501 Y HA -0.251 4.300 4.550 0.002 0.000 0.280 501 Y C 2.065 177.984 175.900 0.031 0.000 1.148 501 Y CA 1.948 60.070 58.100 0.036 0.000 1.125 501 Y CB -0.706 37.786 38.460 0.053 0.000 0.975 501 Y HN 0.130 nan 8.280 nan 0.000 0.492 502 A N 0.897 123.619 122.820 -0.163 0.000 1.930 502 A HA -0.134 4.187 4.320 0.002 0.000 0.217 502 A C 2.443 179.931 177.584 -0.160 0.000 1.175 502 A CA 1.490 53.367 52.037 -0.266 0.000 0.627 502 A CB -1.213 17.760 19.000 -0.045 0.000 0.815 502 A HN 0.648 nan 8.150 nan 0.000 0.443 503 L N -0.466 120.731 121.223 -0.044 0.000 1.990 503 L HA -0.195 4.147 4.340 0.002 0.000 0.213 503 L C 2.615 179.453 176.870 -0.053 0.000 1.072 503 L CA 2.007 56.833 54.840 -0.024 0.000 0.755 503 L CB -1.019 41.046 42.059 0.010 0.000 0.889 503 L HN 0.462 nan 8.230 nan 0.000 0.432 504 G N 0.182 108.935 108.800 -0.078 0.000 2.491 504 G HA2 -0.328 3.634 3.960 0.002 0.000 0.218 504 G HA3 -0.328 3.634 3.960 0.002 0.000 0.218 504 G C 1.517 176.410 174.900 -0.012 0.000 1.180 504 G CA 1.276 46.350 45.100 -0.043 0.000 0.774 504 G HN 0.442 nan 8.290 nan 0.000 0.562 505 I N 0.372 120.858 120.570 -0.140 0.000 2.208 505 I HA -0.167 4.004 4.170 0.002 0.000 0.245 505 I C 2.650 178.741 176.117 -0.044 0.000 1.097 505 I CA 1.022 62.224 61.300 -0.163 0.000 1.363 505 I CB -0.160 37.547 38.000 -0.488 0.000 1.051 505 I HN 0.168 nan 8.210 nan 0.000 0.413 506 I N -0.224 120.319 120.570 -0.045 0.000 2.406 506 I HA -0.218 3.953 4.170 0.002 0.000 0.249 506 I C 2.454 178.650 176.117 0.132 0.000 1.122 506 I CA 0.924 62.251 61.300 0.045 0.000 1.431 506 I CB -0.332 37.667 38.000 -0.001 0.000 1.087 506 I HN 0.210 nan 8.210 nan 0.000 0.424 507 Q N 0.685 120.542 119.800 0.096 0.000 2.234 507 Q HA -0.173 4.168 4.340 0.002 0.000 0.206 507 Q C 2.180 178.296 176.000 0.194 0.000 0.980 507 Q CA 1.470 57.347 55.803 0.124 0.000 0.869 507 Q CB -0.214 28.576 28.738 0.086 0.000 0.912 507 Q HN 0.587 nan 8.270 nan 0.000 0.436 508 A N 0.270 123.235 122.820 0.241 0.000 2.235 508 A HA -0.090 4.231 4.320 0.002 0.000 0.208 508 A C 0.386 178.146 177.584 0.293 0.000 1.172 508 A CA 0.194 52.436 52.037 0.341 0.000 0.786 508 A CB -0.007 19.229 19.000 0.392 0.000 0.804 508 A HN 0.419 nan 8.150 nan 0.000 0.479 509 Q N -1.469 118.456 119.800 0.208 0.000 2.468 509 Q HA -0.123 4.218 4.340 0.002 0.000 0.289 509 Q C -2.257 173.777 176.000 0.057 0.000 1.299 509 Q CA 0.341 56.154 55.803 0.018 0.000 0.838 509 Q CB -1.765 26.891 28.738 -0.137 0.000 1.195 509 Q HN 0.547 nan 8.270 nan 0.000 0.456 510 P HA -0.085 nan 4.420 nan 0.000 0.266 510 P C 0.085 177.499 177.300 0.190 0.000 1.193 510 P CA 0.856 64.057 63.100 0.169 0.000 0.770 510 P CB 0.526 32.332 31.700 0.176 0.000 0.836 511 D N 0.269 120.747 120.400 0.131 0.000 2.527 511 D HA 0.053 4.694 4.640 0.002 0.000 0.224 511 D C 0.126 176.455 176.300 0.048 0.000 1.217 511 D CA -0.024 54.051 54.000 0.125 0.000 0.819 511 D CB 0.297 41.193 40.800 0.161 0.000 1.061 511 D HN 0.519 nan 8.370 nan 0.000 0.515 512 Q N -1.613 118.228 119.800 0.069 0.000 2.666 512 Q HA 0.501 4.843 4.340 0.002 0.000 0.276 512 Q C -1.833 174.218 176.000 0.086 0.000 0.952 512 Q CA -0.889 54.940 55.803 0.043 0.000 0.850 512 Q CB 1.274 30.024 28.738 0.020 0.000 1.512 512 Q HN -0.008 nan 8.270 nan 0.000 0.395 513 S N -0.054 115.691 115.700 0.075 0.000 2.596 513 S HA 0.309 4.781 4.470 0.002 0.000 0.270 513 S C -0.306 174.336 174.600 0.070 0.000 1.155 513 S CA -0.261 58.014 58.200 0.125 0.000 0.827 513 S CB 2.104 65.437 63.200 0.221 0.000 1.130 513 S HN 0.725 nan 8.310 nan 0.000 0.467 514 E N 0.997 121.233 120.200 0.061 0.000 2.274 514 E HA 0.034 4.386 4.350 0.002 0.000 0.194 514 E C 0.345 176.977 176.600 0.052 0.000 0.996 514 E CA 0.579 56.999 56.400 0.035 0.000 0.840 514 E CB 0.153 29.859 29.700 0.009 0.000 0.772 514 E HN 0.466 nan 8.360 nan 0.000 0.491 515 S N 0.660 116.419 115.700 0.097 0.000 2.448 515 S HA 0.017 4.488 4.470 0.002 0.000 0.279 515 S C 0.954 175.567 174.600 0.023 0.000 1.195 515 S CA -0.545 57.701 58.200 0.076 0.000 1.051 515 S CB 1.119 64.394 63.200 0.124 0.000 0.948 515 S HN 0.073 nan 8.310 nan 0.000 0.493 516 E N 4.324 124.522 120.200 -0.002 0.000 2.070 516 E HA -0.175 4.177 4.350 0.002 0.000 0.197 516 E C 1.611 178.159 176.600 -0.086 0.000 1.004 516 E CA 1.746 58.124 56.400 -0.038 0.000 0.805 516 E CB -0.446 29.234 29.700 -0.032 0.000 0.744 516 E HN 0.710 nan 8.360 nan 0.000 0.451 517 L N -0.113 121.062 121.223 -0.081 0.000 2.013 517 L HA -0.156 4.185 4.340 0.002 0.000 0.212 517 L C 2.346 179.107 176.870 -0.183 0.000 1.073 517 L CA 1.742 56.490 54.840 -0.153 0.000 0.753 517 L CB -0.920 41.097 42.059 -0.070 0.000 0.890 517 L HN 0.160 nan 8.230 nan 0.000 0.432 518 V N 0.038 119.898 119.914 -0.089 0.000 2.490 518 V HA -0.296 3.826 4.120 0.002 0.000 0.250 518 V C 2.225 178.263 176.094 -0.092 0.000 1.061 518 V CA 1.998 64.245 62.300 -0.088 0.000 1.064 518 V CB -1.066 30.733 31.823 -0.039 0.000 0.670 518 V HN 0.563 nan 8.190 nan 0.000 0.461 519 N N -0.182 118.467 118.700 -0.084 0.000 2.106 519 N HA -0.209 4.532 4.740 0.002 0.000 0.188 519 N C 1.952 177.380 175.510 -0.138 0.000 1.029 519 N CA 1.344 54.342 53.050 -0.086 0.000 0.848 519 N CB -0.193 38.253 38.487 -0.069 0.000 1.007 519 N HN 0.552 nan 8.380 nan 0.000 0.423 520 Q N 0.821 120.489 119.800 -0.221 0.000 2.045 520 Q HA -0.163 4.179 4.340 0.002 0.000 0.206 520 Q C 2.114 177.953 176.000 -0.267 0.000 0.991 520 Q CA 1.272 56.890 55.803 -0.308 0.000 0.851 520 Q CB -0.272 28.081 28.738 -0.642 0.000 0.911 520 Q HN 0.451 nan 8.270 nan 0.000 0.418 521 I N 0.576 120.956 120.570 -0.317 0.000 2.236 521 I HA -0.334 3.838 4.170 0.002 0.000 0.249 521 I C 2.185 178.227 176.117 -0.126 0.000 1.102 521 I CA 1.254 62.469 61.300 -0.140 0.000 1.365 521 I CB -0.396 37.531 38.000 -0.121 0.000 1.051 521 I HN 0.282 nan 8.210 nan 0.000 0.420 522 I N 0.763 121.261 120.570 -0.120 0.000 2.286 522 I HA -0.248 3.924 4.170 0.002 0.000 0.245 522 I C 2.641 178.697 176.117 -0.102 0.000 1.104 522 I CA 1.393 62.630 61.300 -0.104 0.000 1.397 522 I CB -0.413 37.580 38.000 -0.011 0.000 1.072 522 I HN 0.369 nan 8.210 nan 0.000 0.417 523 E N 0.652 120.804 120.200 -0.079 0.000 2.150 523 E HA -0.238 4.114 4.350 0.002 0.000 0.193 523 E C 1.917 178.494 176.600 -0.037 0.000 0.985 523 E CA 0.707 57.074 56.400 -0.055 0.000 0.814 523 E CB -0.266 29.406 29.700 -0.047 0.000 0.752 523 E HN 0.467 nan 8.360 nan 0.000 0.466 524 Q N 1.189 120.973 119.800 -0.027 0.000 2.002 524 Q HA -0.103 4.239 4.340 0.002 0.000 0.204 524 Q C 2.558 178.504 176.000 -0.090 0.000 0.988 524 Q CA 1.275 57.066 55.803 -0.020 0.000 0.843 524 Q CB -0.498 28.262 28.738 0.037 0.000 0.908 524 Q HN 0.407 nan 8.270 nan 0.000 0.420 525 L N 0.295 121.403 121.223 -0.192 0.000 2.127 525 L HA -0.198 4.143 4.340 0.002 0.000 0.211 525 L C 2.389 179.130 176.870 -0.215 0.000 1.089 525 L CA 0.922 55.557 54.840 -0.342 0.000 0.757 525 L CB -0.451 41.117 42.059 -0.818 0.000 0.899 525 L HN 0.189 nan 8.230 nan 0.000 0.434 526 I N -0.732 119.781 120.570 -0.095 0.000 2.353 526 I HA -0.227 3.945 4.170 0.002 0.000 0.248 526 I C 2.416 178.574 176.117 0.068 0.000 1.119 526 I CA 1.051 62.401 61.300 0.083 0.000 1.417 526 I CB -0.272 37.810 38.000 0.136 0.000 1.078 526 I HN 0.142 nan 8.210 nan 0.000 0.421 527 K N 0.810 121.222 120.400 0.021 0.000 2.097 527 K HA -0.126 4.195 4.320 0.002 0.000 0.206 527 K C 1.102 177.713 176.600 0.018 0.000 1.049 527 K CA 0.928 57.229 56.287 0.023 0.000 0.933 527 K CB -0.019 32.485 32.500 0.007 0.000 0.717 527 K HN -0.006 nan 8.250 nan 0.000 0.442 528 K N 0.566 120.964 120.400 -0.003 0.000 2.170 528 K HA -0.087 4.234 4.320 0.002 0.000 0.241 528 K C 0.927 177.542 176.600 0.025 0.000 1.071 528 K CA 0.854 57.138 56.287 -0.005 0.000 0.822 528 K CB 0.303 32.782 32.500 -0.034 0.000 1.097 528 K HN 0.056 nan 8.250 nan 0.000 0.522 529 E N -0.757 119.459 120.200 0.026 0.000 2.576 529 E HA 0.135 4.486 4.350 0.002 0.000 0.214 529 E C -0.952 175.675 176.600 0.046 0.000 0.859 529 E CA 0.041 56.464 56.400 0.040 0.000 1.399 529 E CB 0.535 30.254 29.700 0.030 0.000 1.374 529 E HN 0.320 nan 8.360 nan 0.000 0.718 530 K N 1.146 121.571 120.400 0.042 0.000 2.690 530 K HA 0.258 4.579 4.320 0.002 0.000 0.305 530 K C -1.615 175.021 176.600 0.059 0.000 1.200 530 K CA -0.304 56.017 56.287 0.057 0.000 1.071 530 K CB 2.209 34.738 32.500 0.049 0.000 1.366 530 K HN -0.141 nan 8.250 nan 0.000 0.513 531 V N 2.824 122.777 119.914 0.066 0.000 2.483 531 V HA 0.382 4.504 4.120 0.002 0.000 0.295 531 V C -0.891 175.276 176.094 0.121 0.000 1.035 531 V CA -0.756 61.578 62.300 0.055 0.000 0.896 531 V CB 1.136 32.953 31.823 -0.011 0.000 0.986 531 V HN 0.608 nan 8.190 nan 0.000 0.447 532 Y N 5.688 125.987 120.300 -0.002 0.000 2.350 532 Y HA 0.745 5.297 4.550 0.002 0.000 0.338 532 Y C -1.125 174.774 175.900 -0.002 0.000 0.961 532 Y CA -0.969 57.136 58.100 0.007 0.000 1.100 532 Y CB 1.698 40.161 38.460 0.005 0.000 1.179 532 Y HN 0.586 nan 8.280 nan 0.000 0.454 533 L N 5.844 126.648 121.223 -0.699 0.000 2.365 533 L HA 0.986 5.328 4.340 0.002 0.000 0.273 533 L C -1.458 175.081 176.870 -0.553 0.000 1.000 533 L CA -0.533 54.057 54.840 -0.417 0.000 0.819 533 L CB 1.637 43.571 42.059 -0.207 0.000 1.284 533 L HN 0.770 nan 8.230 nan 0.000 0.418 534 A N 3.687 126.360 122.820 -0.244 0.000 2.594 534 A HA 0.634 4.955 4.320 0.002 0.000 0.295 534 A C -2.344 175.285 177.584 0.075 0.000 1.071 534 A CA -0.535 51.454 52.037 -0.081 0.000 0.685 534 A CB 0.777 19.797 19.000 0.034 0.000 1.285 534 A HN 0.824 nan 8.150 nan 0.000 0.405 535 W N 2.295 123.565 121.300 -0.050 0.000 2.606 535 W HA 0.633 5.295 4.660 0.003 0.000 0.332 535 W C -0.731 175.790 176.519 0.004 0.000 1.052 535 W CA -0.385 56.946 57.345 -0.023 0.000 1.223 535 W CB 1.813 31.260 29.460 -0.021 0.000 1.383 535 W HN 1.024 nan 8.180 nan 0.000 0.524 536 V N 3.593 122.965 119.914 -0.903 0.000 2.962 536 V HA 0.719 4.840 4.120 0.002 0.000 0.313 536 V C -2.641 172.405 176.094 -1.747 0.000 1.099 536 V CA -2.989 58.682 62.300 -1.049 0.000 0.971 536 V CB 1.775 33.344 31.823 -0.424 0.000 1.028 536 V HN 0.530 nan 8.190 nan 0.000 0.430 537 P HA 0.376 nan 4.420 nan 0.000 0.276 537 P C -0.146 176.932 177.300 -0.370 0.000 1.243 537 P CA 0.364 63.028 63.100 -0.727 0.000 0.768 537 P CB 1.176 32.739 31.700 -0.228 0.000 0.856 538 A N 3.280 125.945 122.820 -0.258 0.000 2.332 538 A HA 0.293 4.614 4.320 0.002 0.000 0.258 538 A C 0.205 177.668 177.584 -0.200 0.000 1.087 538 A CA -0.263 51.595 52.037 -0.298 0.000 0.802 538 A CB -0.852 17.906 19.000 -0.404 0.000 1.042 538 A HN 0.793 nan 8.150 nan 0.000 0.489 539 H N -1.430 117.622 119.070 -0.029 0.000 2.862 539 H HA -0.096 4.462 4.556 0.002 0.000 0.290 539 H C -0.738 174.579 175.328 -0.019 0.000 1.211 539 H CA 0.999 57.038 56.048 -0.016 0.000 1.140 539 H CB -1.192 28.570 29.762 -0.001 0.000 1.341 539 H HN 0.398 nan 8.280 nan 0.000 0.392 540 K N 0.894 121.309 120.400 0.025 0.000 2.562 540 K HA 0.313 4.634 4.320 0.002 0.000 0.206 540 K C 0.556 177.150 176.600 -0.010 0.000 1.033 540 K CA -0.003 56.291 56.287 0.010 0.000 1.029 540 K CB 0.861 33.355 32.500 -0.011 0.000 1.393 540 K HN 0.459 nan 8.250 nan 0.000 0.539 541 G N 2.869 111.671 108.800 0.003 0.000 2.939 541 G HA2 -0.126 3.836 3.960 0.002 0.000 0.321 541 G HA3 -0.126 3.836 3.960 0.002 0.000 0.321 541 G C -0.015 174.870 174.900 -0.025 0.000 0.238 541 G CA 0.534 45.627 45.100 -0.012 0.000 1.216 541 G HN 0.583 nan 8.290 nan 0.000 0.236 542 I N 0.962 121.508 120.570 -0.040 0.000 2.947 542 I HA 0.445 4.617 4.170 0.002 0.000 0.301 542 I C 1.152 177.233 176.117 -0.061 0.000 1.453 542 I CA -0.483 60.794 61.300 -0.038 0.000 0.984 542 I CB 1.648 39.625 38.000 -0.038 0.000 1.333 542 I HN 0.883 nan 8.210 nan 0.000 0.475 543 G N 1.798 110.571 108.800 -0.046 0.000 2.382 543 G HA2 -0.248 3.713 3.960 0.002 0.000 1.019 543 G HA3 -0.248 3.713 3.960 0.002 0.000 1.019 543 G C 1.051 175.711 174.900 -0.400 0.000 1.421 543 G CA 0.644 45.648 45.100 -0.161 0.000 0.846 543 G HN 1.150 nan 8.290 nan 0.000 0.502 544 G N -0.534 107.662 108.800 -1.008 0.000 2.586 544 G HA2 -0.232 3.729 3.960 0.002 0.000 0.215 544 G HA3 -0.232 3.729 3.960 0.002 0.000 0.215 544 G C 1.544 176.194 174.900 -0.415 0.000 1.128 544 G CA 1.185 45.791 45.100 -0.823 0.000 0.774 544 G HN 0.796 nan 8.290 nan 0.000 0.543 545 N N 0.893 119.464 118.700 -0.214 0.000 2.061 545 N HA -0.167 4.574 4.740 0.002 0.000 0.193 545 N C 1.984 177.470 175.510 -0.041 0.000 1.030 545 N CA 1.528 54.596 53.050 0.031 0.000 0.856 545 N CB -0.254 38.268 38.487 0.058 0.000 1.023 545 N HN 0.520 nan 8.380 nan 0.000 0.424 546 E N -0.073 120.082 120.200 -0.074 0.000 2.265 546 E HA -0.204 4.147 4.350 0.002 0.000 0.196 546 E C 1.607 178.183 176.600 -0.041 0.000 0.996 546 E CA 1.029 57.399 56.400 -0.049 0.000 0.832 546 E CB 0.190 29.861 29.700 -0.048 0.000 0.756 546 E HN 0.445 nan 8.360 nan 0.000 0.491 547 Q N -0.558 119.202 119.800 -0.066 0.000 2.089 547 Q HA -0.064 4.278 4.340 0.002 0.000 0.195 547 Q C 2.221 178.211 176.000 -0.017 0.000 0.963 547 Q CA 1.300 57.074 55.803 -0.049 0.000 0.834 547 Q CB 0.068 28.760 28.738 -0.076 0.000 0.906 547 Q HN 0.158 nan 8.270 nan 0.000 0.452 548 V N 1.261 121.176 119.914 0.001 0.000 2.720 548 V HA -0.230 3.892 4.120 0.002 0.000 0.256 548 V C 1.763 177.872 176.094 0.025 0.000 1.082 548 V CA 1.769 64.092 62.300 0.038 0.000 1.101 548 V CB -0.710 31.173 31.823 0.100 0.000 0.693 548 V HN 0.343 nan 8.190 nan 0.000 0.479 549 D N 1.831 122.237 120.400 0.010 0.000 2.077 549 D HA -0.215 4.426 4.640 0.002 0.000 0.196 549 D C 2.165 178.480 176.300 0.026 0.000 0.986 549 D CA 2.046 56.053 54.000 0.011 0.000 0.829 549 D CB -0.192 40.605 40.800 -0.004 0.000 0.983 549 D HN 0.615 nan 8.370 nan 0.000 0.453 550 K N -0.221 120.190 120.400 0.018 0.000 2.147 550 K HA -0.121 4.201 4.320 0.002 0.000 0.205 550 K C 2.235 178.842 176.600 0.011 0.000 1.049 550 K CA 0.937 57.234 56.287 0.017 0.000 0.936 550 K CB -0.459 32.044 32.500 0.006 0.000 0.722 550 K HN 0.126 nan 8.250 nan 0.000 0.446 551 L N 1.452 122.678 121.223 0.006 0.000 2.056 551 L HA -0.108 4.234 4.340 0.002 0.000 0.207 551 L C 2.334 179.205 176.870 0.001 0.000 1.078 551 L CA 1.290 56.129 54.840 -0.001 0.000 0.749 551 L CB -0.086 41.970 42.059 -0.005 0.000 0.901 551 L HN 0.343 nan 8.230 nan 0.000 0.433 552 V N -5.818 114.103 119.914 0.011 0.000 3.506 552 V HA 0.085 4.206 4.120 0.002 0.000 0.263 552 V C 2.016 178.124 176.094 0.024 0.000 1.203 552 V CA 1.126 63.435 62.300 0.015 0.000 1.133 552 V CB 0.138 31.975 31.823 0.023 0.000 0.802 552 V HN 0.283 nan 8.190 nan 0.000 0.459 553 S N 1.322 117.040 115.700 0.029 0.000 2.377 553 S HA 0.332 4.803 4.470 0.002 0.000 0.223 553 S C 1.468 176.081 174.600 0.022 0.000 1.030 553 S CA 0.698 58.920 58.200 0.036 0.000 0.970 553 S CB -0.427 62.802 63.200 0.049 0.000 0.830 553 S HN 0.934 nan 8.310 nan 0.000 0.473 554 A N 1.102 123.931 122.820 0.014 0.000 2.524 554 A HA 0.447 4.768 4.320 0.002 0.000 0.271 554 A C 1.441 179.029 177.584 0.007 0.000 1.097 554 A CA 0.745 52.787 52.037 0.008 0.000 0.791 554 A CB -1.127 17.875 19.000 0.003 0.000 1.028 554 A HN 0.811 nan 8.150 nan 0.000 0.518 555 G N 1.855 110.659 108.800 0.007 0.000 2.604 555 G HA2 -0.243 3.718 3.960 0.002 0.000 0.205 555 G HA3 -0.243 3.718 3.960 0.002 0.000 0.205 555 G C 0.908 175.813 174.900 0.009 0.000 1.186 555 G CA 0.250 45.354 45.100 0.006 0.000 0.753 555 G HN 0.556 nan 8.290 nan 0.000 0.526 556 I N 2.096 122.674 120.570 0.013 0.000 2.133 556 I HA 0.176 4.348 4.170 0.002 0.000 0.238 556 I C 1.689 177.816 176.117 0.016 0.000 1.074 556 I CA 2.191 63.501 61.300 0.017 0.000 1.342 556 I CB -1.003 37.011 38.000 0.023 0.000 1.053 556 I HN 0.673 nan 8.210 nan 0.000 0.404 557 R N 0.000 120.512 120.500 0.019 0.000 2.786 557 R HA 0.000 4.341 4.340 0.002 0.000 0.208 557 R CA 0.000 56.109 56.100 0.015 0.000 0.921 557 R CB 0.000 30.311 30.300 0.019 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535