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 1jle_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPX XXQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE XXXNPYNTPV FXXXXXXXXX XXKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLXVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPXXK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLX KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAXNRXX DATA SEQUENCE XLGKAGYVTN RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.351 177.300 0.085 0.000 1.155 1 P CA 0.000 63.132 63.100 0.053 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 I N -0.998 119.619 120.570 0.079 0.000 2.797 2 I HA 0.815 5.004 4.170 0.031 0.000 0.307 2 I C -0.701 175.475 176.117 0.099 0.000 1.033 2 I CA -0.710 60.646 61.300 0.093 0.000 1.071 2 I CB 2.265 40.311 38.000 0.077 0.000 1.255 2 I HN -0.119 nan 8.210 nan 0.000 0.445 3 S N 2.694 118.464 115.700 0.117 0.000 2.548 3 S HA 0.562 5.051 4.470 0.031 0.000 0.286 3 S C -2.488 172.201 174.600 0.149 0.000 1.098 3 S CA -0.806 57.482 58.200 0.148 0.000 0.930 3 S CB 2.194 65.508 63.200 0.189 0.000 1.070 3 S HN 0.657 nan 8.310 nan 0.000 0.480 4 P HA 0.345 nan 4.420 nan 0.000 0.206 4 P C -1.028 176.457 177.300 0.309 0.000 1.854 4 P CA -0.269 62.921 63.100 0.149 0.000 0.969 4 P CB -0.795 30.919 31.700 0.023 0.000 1.843 5 I N -3.303 117.433 120.570 0.278 0.000 2.404 5 I HA 0.465 4.653 4.170 0.031 0.000 0.293 5 I C 0.160 176.360 176.117 0.137 0.000 0.992 5 I CA -1.093 60.360 61.300 0.256 0.000 1.149 5 I CB 1.173 39.262 38.000 0.149 0.000 1.315 5 I HN -0.282 nan 8.210 nan 0.000 0.446 6 E N 4.495 124.763 120.200 0.114 0.000 2.558 6 E HA -0.041 4.328 4.350 0.031 0.000 0.235 6 E C -0.027 176.603 176.600 0.051 0.000 1.217 6 E CA 0.419 56.864 56.400 0.074 0.000 0.955 6 E CB -0.199 29.533 29.700 0.054 0.000 1.027 6 E HN 0.781 nan 8.360 nan 0.000 0.491 7 T N 1.468 116.058 114.554 0.060 0.000 2.854 7 T HA 0.057 4.426 4.350 0.031 0.000 0.336 7 T C 0.158 174.887 174.700 0.049 0.000 1.095 7 T CA -0.167 61.965 62.100 0.054 0.000 1.118 7 T CB 0.478 69.381 68.868 0.059 0.000 1.025 7 T HN 0.162 nan 8.240 nan 0.000 0.549 8 V N 4.097 124.043 119.914 0.054 0.000 2.581 8 V HA 0.508 4.647 4.120 0.031 0.000 0.303 8 V C -2.194 173.943 176.094 0.072 0.000 1.041 8 V CA -2.354 59.983 62.300 0.061 0.000 0.907 8 V CB 1.320 33.188 31.823 0.075 0.000 0.994 8 V HN 0.725 nan 8.190 nan 0.000 0.442 9 P HA 0.259 nan 4.420 nan 0.000 0.276 9 P C -0.825 176.515 177.300 0.067 0.000 1.253 9 P CA 0.047 63.187 63.100 0.067 0.000 0.766 9 P CB 1.357 33.087 31.700 0.051 0.000 0.845 10 V N 5.256 125.211 119.914 0.069 0.000 2.409 10 V HA 0.344 4.482 4.120 0.031 0.000 0.291 10 V C 0.469 176.648 176.094 0.142 0.000 1.020 10 V CA -0.514 61.794 62.300 0.014 0.000 0.848 10 V CB 1.704 33.366 31.823 -0.268 0.000 0.990 10 V HN 0.463 nan 8.190 nan 0.000 0.430 11 K N 4.220 124.668 120.400 0.080 0.000 2.221 11 K HA 0.715 5.054 4.320 0.031 0.000 0.243 11 K C -0.952 175.732 176.600 0.139 0.000 0.968 11 K CA -0.863 55.499 56.287 0.127 0.000 0.846 11 K CB 2.364 34.880 32.500 0.026 0.000 1.141 11 K HN 0.411 nan 8.250 nan 0.000 0.434 12 L N 1.638 122.907 121.223 0.076 0.000 2.439 12 L HA 0.248 4.606 4.340 0.031 0.000 0.261 12 L C 0.532 177.391 176.870 -0.018 0.000 1.153 12 L CA -0.541 54.303 54.840 0.007 0.000 0.808 12 L CB 0.561 42.525 42.059 -0.159 0.000 1.126 12 L HN 0.496 nan 8.230 nan 0.000 0.460 13 K N 1.863 122.250 120.400 -0.021 0.000 2.542 13 K HA -0.031 4.308 4.320 0.031 0.000 0.276 13 K C -2.223 174.361 176.600 -0.027 0.000 0.963 13 K CA -0.825 55.444 56.287 -0.031 0.000 0.975 13 K CB 0.162 32.652 32.500 -0.017 0.000 0.901 13 K HN 0.235 nan 8.250 nan 0.000 0.506 14 P HA -0.120 nan 4.420 nan 0.000 0.249 14 P C -0.452 176.843 177.300 -0.009 0.000 1.140 14 P CA 1.192 64.281 63.100 -0.018 0.000 0.803 14 P CB 0.025 31.715 31.700 -0.018 0.000 0.745 15 G N 2.472 111.269 108.800 -0.005 0.000 2.352 15 G HA2 -0.217 3.762 3.960 0.031 0.000 0.283 15 G HA3 -0.217 3.762 3.960 0.031 0.000 0.283 15 G C -0.305 174.597 174.900 0.004 0.000 0.946 15 G CA 0.017 45.119 45.100 0.003 0.000 1.317 15 G HN 0.503 nan 8.290 nan 0.000 0.478 16 M N -0.249 119.348 119.600 -0.005 0.000 2.719 16 M HA 0.722 5.221 4.480 0.031 0.000 0.291 16 M C -0.745 175.551 176.300 -0.007 0.000 1.264 16 M CA -0.896 54.401 55.300 -0.004 0.000 0.811 16 M CB 1.996 34.586 32.600 -0.017 0.000 1.756 16 M HN 0.203 nan 8.290 nan 0.000 0.464 17 D N -0.090 120.322 120.400 0.019 0.000 2.433 17 D HA 0.625 5.283 4.640 0.031 0.000 0.236 17 D C -0.413 175.912 176.300 0.042 0.000 1.026 17 D CA -0.117 53.928 54.000 0.075 0.000 0.884 17 D CB 1.755 42.651 40.800 0.161 0.000 1.384 17 D HN 0.773 nan 8.370 nan 0.000 0.477 18 G N 2.232 111.041 108.800 0.016 0.000 2.484 18 G HA2 0.259 4.238 3.960 0.031 0.000 0.235 18 G HA3 0.259 4.238 3.960 0.031 0.000 0.235 18 G C -2.033 173.002 174.900 0.224 0.000 1.282 18 G CA -0.752 44.204 45.100 -0.241 0.000 0.857 18 G HN 0.419 nan 8.290 nan 0.000 0.571 24 W N 5.049 126.449 121.300 0.168 0.000 2.187 24 W HA 0.321 5.000 4.660 0.031 0.000 0.348 24 W C -1.765 174.825 176.519 0.120 0.000 1.282 24 W CA -0.676 56.767 57.345 0.163 0.000 1.271 24 W CB -0.050 29.558 29.460 0.247 0.000 1.170 24 W HN 0.437 nan 8.180 nan 0.000 0.583 25 P HA 0.313 nan 4.420 nan 0.000 0.284 25 P C -0.829 176.598 177.300 0.212 0.000 1.253 25 P CA 0.013 63.222 63.100 0.182 0.000 0.800 25 P CB 1.252 33.009 31.700 0.095 0.000 0.961 26 L N 1.186 122.508 121.223 0.164 0.000 2.260 26 L HA 0.518 4.877 4.340 0.031 0.000 0.265 26 L C 0.868 177.796 176.870 0.097 0.000 1.015 26 L CA -0.866 54.059 54.840 0.143 0.000 0.826 26 L CB 1.455 43.598 42.059 0.139 0.000 1.373 26 L HN 0.248 nan 8.230 nan 0.000 0.450 27 T N -0.726 113.876 114.554 0.080 0.000 2.904 27 T HA 0.017 4.386 4.350 0.031 0.000 0.290 27 T C 0.976 175.708 174.700 0.053 0.000 1.018 27 T CA -0.352 61.783 62.100 0.058 0.000 1.075 27 T CB 1.479 70.375 68.868 0.047 0.000 0.986 27 T HN 0.659 nan 8.240 nan 0.000 0.523 28 E N 1.388 121.614 120.200 0.044 0.000 2.118 28 E HA -0.233 4.135 4.350 0.031 0.000 0.195 28 E C 1.851 178.474 176.600 0.038 0.000 0.992 28 E CA 1.467 57.891 56.400 0.040 0.000 0.804 28 E CB 0.086 29.805 29.700 0.032 0.000 0.741 28 E HN 0.813 nan 8.360 nan 0.000 0.458 29 E N 0.416 120.636 120.200 0.033 0.000 2.072 29 E HA -0.175 4.194 4.350 0.031 0.000 0.191 29 E C 1.907 178.525 176.600 0.030 0.000 0.985 29 E CA 1.083 57.499 56.400 0.028 0.000 0.801 29 E CB 0.120 29.834 29.700 0.023 0.000 0.750 29 E HN 0.155 nan 8.360 nan 0.000 0.452 30 K N 0.085 120.507 120.400 0.037 0.000 2.288 30 K HA -0.052 4.287 4.320 0.031 0.000 0.201 30 K C 2.126 178.755 176.600 0.047 0.000 1.048 30 K CA 0.740 57.051 56.287 0.040 0.000 0.956 30 K CB 0.085 32.615 32.500 0.049 0.000 0.746 30 K HN 0.280 nan 8.250 nan 0.000 0.461 31 I N 1.369 121.971 120.570 0.055 0.000 2.162 31 I HA -0.251 3.937 4.170 0.031 0.000 0.238 31 I C 2.081 178.230 176.117 0.053 0.000 1.076 31 I CA 1.208 62.546 61.300 0.063 0.000 1.353 31 I CB -0.233 37.806 38.000 0.066 0.000 1.063 31 I HN 0.060 nan 8.210 nan 0.000 0.408 32 K N 1.272 121.698 120.400 0.043 0.000 2.032 32 K HA -0.273 4.065 4.320 0.031 0.000 0.218 32 K C 2.242 178.860 176.600 0.029 0.000 1.054 32 K CA 2.068 58.376 56.287 0.035 0.000 0.941 32 K CB -0.578 31.938 32.500 0.028 0.000 0.720 32 K HN 0.353 nan 8.250 nan 0.000 0.449 33 A N 1.525 124.359 122.820 0.023 0.000 1.873 33 A HA -0.197 4.142 4.320 0.031 0.000 0.218 33 A C 2.133 179.722 177.584 0.009 0.000 1.193 33 A CA 1.508 53.553 52.037 0.013 0.000 0.629 33 A CB -0.682 18.324 19.000 0.010 0.000 0.826 33 A HN 0.187 nan 8.150 nan 0.000 0.447 34 L N -0.166 121.067 121.223 0.017 0.000 2.201 34 L HA -0.113 4.246 4.340 0.031 0.000 0.212 34 L C 2.521 179.405 176.870 0.023 0.000 1.105 34 L CA 1.389 56.235 54.840 0.010 0.000 0.775 34 L CB -0.945 41.128 42.059 0.024 0.000 0.913 34 L HN 0.304 nan 8.230 nan 0.000 0.440 35 V N -0.691 119.252 119.914 0.048 0.000 2.407 35 V HA -0.169 3.970 4.120 0.031 0.000 0.245 35 V C 2.542 178.660 176.094 0.040 0.000 1.041 35 V CA 1.248 63.590 62.300 0.071 0.000 1.040 35 V CB -0.383 31.489 31.823 0.082 0.000 0.671 35 V HN 0.422 nan 8.190 nan 0.000 0.455 36 E N 0.995 121.208 120.200 0.022 0.000 2.023 36 E HA -0.229 4.140 4.350 0.031 0.000 0.196 36 E C 2.223 178.815 176.600 -0.014 0.000 1.003 36 E CA 1.991 58.396 56.400 0.008 0.000 0.809 36 E CB -0.242 29.461 29.700 0.005 0.000 0.755 36 E HN 0.570 nan 8.360 nan 0.000 0.449 37 I N 0.816 121.369 120.570 -0.028 0.000 2.113 37 I HA -0.407 3.782 4.170 0.031 0.000 0.242 37 I C 2.899 178.963 176.117 -0.090 0.000 1.064 37 I CA 1.545 62.810 61.300 -0.057 0.000 1.320 37 I CB -0.540 37.423 38.000 -0.062 0.000 1.028 37 I HN 0.275 nan 8.210 nan 0.000 0.406 38 C N 0.608 119.842 119.300 -0.110 0.000 2.425 38 C HA -0.153 4.326 4.460 0.031 0.000 0.277 38 C C 3.139 178.036 174.990 -0.155 0.000 1.280 38 C CA 1.682 60.566 59.018 -0.224 0.000 1.744 38 C CB -1.326 26.196 27.740 -0.364 0.000 1.989 38 C HN 0.653 nan 8.230 nan 0.000 0.491 39 T N -0.124 114.413 114.554 -0.028 0.000 2.833 39 T HA -0.230 4.139 4.350 0.031 0.000 0.269 39 T C 1.467 176.165 174.700 -0.004 0.000 1.054 39 T CA 1.942 64.062 62.100 0.034 0.000 1.135 39 T CB -0.305 68.593 68.868 0.050 0.000 0.869 39 T HN 0.642 nan 8.240 nan 0.000 0.466 40 E N 1.484 121.663 120.200 -0.035 0.000 2.006 40 E HA -0.034 4.334 4.350 0.031 0.000 0.192 40 E C 2.261 178.819 176.600 -0.070 0.000 0.993 40 E CA 1.068 57.440 56.400 -0.046 0.000 0.808 40 E CB -0.632 29.035 29.700 -0.056 0.000 0.764 40 E HN 0.499 nan 8.360 nan 0.000 0.449 41 M N 0.389 119.923 119.600 -0.109 0.000 2.337 41 M HA -0.220 4.278 4.480 0.031 0.000 0.261 41 M C 2.052 178.289 176.300 -0.105 0.000 1.067 41 M CA 1.995 57.210 55.300 -0.142 0.000 1.074 41 M CB -0.110 32.378 32.600 -0.186 0.000 1.395 41 M HN 0.319 nan 8.290 nan 0.000 0.431 42 E N 0.347 120.502 120.200 -0.075 0.000 2.021 42 E HA -0.185 4.184 4.350 0.031 0.000 0.189 42 E C 1.757 178.367 176.600 0.016 0.000 0.980 42 E CA 1.099 57.498 56.400 -0.001 0.000 0.803 42 E CB -0.033 29.719 29.700 0.087 0.000 0.766 42 E HN 0.498 nan 8.360 nan 0.000 0.449 43 K N 0.641 121.046 120.400 0.009 0.000 2.044 43 K HA -0.194 4.145 4.320 0.031 0.000 0.210 43 K C 2.069 178.671 176.600 0.003 0.000 1.049 43 K CA 1.811 58.104 56.287 0.010 0.000 0.927 43 K CB -0.243 32.260 32.500 0.004 0.000 0.713 43 K HN 0.247 nan 8.250 nan 0.000 0.443 44 E N -0.237 119.954 120.200 -0.015 0.000 2.394 44 E HA -0.162 4.206 4.350 0.031 0.000 0.202 44 E C 0.817 177.423 176.600 0.010 0.000 1.029 44 E CA 0.610 57.001 56.400 -0.015 0.000 0.855 44 E CB -0.226 29.445 29.700 -0.048 0.000 0.770 44 E HN 0.593 nan 8.360 nan 0.000 0.527 45 G N 0.751 109.563 108.800 0.020 0.000 2.142 45 G HA2 -0.315 3.664 3.960 0.031 0.000 0.225 45 G HA3 -0.315 3.664 3.960 0.031 0.000 0.225 45 G C 0.589 175.529 174.900 0.066 0.000 1.015 45 G CA 0.630 45.755 45.100 0.041 0.000 0.716 45 G HN 0.261 nan 8.290 nan 0.000 0.508 46 K N -0.588 119.848 120.400 0.061 0.000 2.102 46 K HA 0.390 4.728 4.320 0.031 0.000 0.206 46 K C 1.762 178.408 176.600 0.076 0.000 1.031 46 K CA 1.090 57.448 56.287 0.120 0.000 0.962 46 K CB 0.187 32.766 32.500 0.132 0.000 0.811 46 K HN 0.706 nan 8.250 nan 0.000 0.453 47 I N -1.865 118.692 120.570 -0.022 0.000 3.062 47 I HA 0.387 4.575 4.170 0.031 0.000 0.316 47 I C -0.677 175.488 176.117 0.081 0.000 1.041 47 I CA -0.723 60.549 61.300 -0.047 0.000 1.069 47 I CB 1.960 39.843 38.000 -0.195 0.000 1.300 47 I HN -0.205 nan 8.210 nan 0.000 0.518 48 S N 1.403 117.188 115.700 0.142 0.000 2.720 48 S HA 0.339 4.827 4.470 0.031 0.000 0.278 48 S C -0.779 173.853 174.600 0.053 0.000 1.172 48 S CA -0.887 57.383 58.200 0.116 0.000 1.019 48 S CB 1.431 64.660 63.200 0.048 0.000 1.049 48 S HN 0.521 nan 8.310 nan 0.000 0.483 49 K N 1.906 122.264 120.400 -0.069 0.000 2.494 49 K HA 0.304 4.643 4.320 0.031 0.000 0.273 49 K C -0.070 176.386 176.600 -0.241 0.000 0.970 49 K CA 0.303 56.338 56.287 -0.420 0.000 0.963 49 K CB 0.043 32.292 32.500 -0.418 0.000 0.913 49 K HN 0.540 nan 8.250 nan 0.000 0.502 55 P HA 0.128 nan 4.420 nan 0.000 0.239 55 P C -0.101 176.997 177.300 -0.337 0.000 1.188 55 P CA 0.529 63.418 63.100 -0.352 0.000 0.794 55 P CB 0.323 31.724 31.700 -0.499 0.000 0.937 56 Y N 1.200 121.507 120.300 0.011 0.000 2.298 56 Y HA 0.441 5.009 4.550 0.031 0.000 0.329 56 Y C 0.966 176.907 175.900 0.068 0.000 1.293 56 Y CA -0.281 57.852 58.100 0.054 0.000 1.388 56 Y CB 0.247 38.750 38.460 0.071 0.000 1.309 56 Y HN -0.072 nan 8.280 nan 0.000 0.544 57 N N -1.085 117.786 118.700 0.286 0.000 2.647 57 N HA 0.401 5.160 4.740 0.031 0.000 0.259 57 N C -2.049 173.593 175.510 0.221 0.000 1.098 57 N CA -0.490 52.694 53.050 0.223 0.000 0.984 57 N CB 1.468 40.052 38.487 0.161 0.000 1.683 57 N HN 0.574 nan 8.380 nan 0.000 0.501 58 T N 2.724 117.404 114.554 0.211 0.000 2.861 58 T HA 0.544 4.912 4.350 0.031 0.000 0.287 58 T C -2.873 171.819 174.700 -0.012 0.000 1.003 58 T CA -1.147 61.007 62.100 0.091 0.000 0.977 58 T CB 2.049 70.942 68.868 0.042 0.000 0.996 58 T HN 0.374 nan 8.240 nan 0.000 0.448 59 P HA 0.170 nan 4.420 nan 0.000 0.276 59 P C -0.282 176.541 177.300 -0.796 0.000 1.264 59 P CA -0.242 62.661 63.100 -0.328 0.000 0.769 59 P CB 0.823 32.360 31.700 -0.271 0.000 0.840 60 V N 6.270 125.886 119.914 -0.497 0.000 2.465 60 V HA 0.372 4.510 4.120 0.031 0.000 0.279 60 V C -0.440 175.423 176.094 -0.386 0.000 1.045 60 V CA -0.283 61.689 62.300 -0.548 0.000 0.938 60 V CB -0.434 31.158 31.823 -0.385 0.000 0.986 60 V HN 0.367 nan 8.190 nan 0.000 0.467 74 L N 3.135 124.301 121.223 -0.095 0.000 2.409 74 L HA 0.645 5.004 4.340 0.031 0.000 0.262 74 L C -1.732 174.952 176.870 -0.309 0.000 0.992 74 L CA -0.603 54.167 54.840 -0.117 0.000 0.817 74 L CB 2.409 44.450 42.059 -0.029 0.000 1.350 74 L HN 0.403 nan 8.230 nan 0.000 0.411 75 V N 2.377 122.064 119.914 -0.377 0.000 2.531 75 V HA 0.395 4.534 4.120 0.031 0.000 0.301 75 V C -0.933 174.753 176.094 -0.680 0.000 1.034 75 V CA -0.673 61.231 62.300 -0.660 0.000 0.865 75 V CB 1.702 33.050 31.823 -0.792 0.000 0.995 75 V HN 0.661 nan 8.190 nan 0.000 0.424 76 D N 3.361 123.338 120.400 -0.704 0.000 2.563 76 D HA 0.285 4.943 4.640 0.031 0.000 0.222 76 D C 0.718 176.865 176.300 -0.255 0.000 1.145 76 D CA -0.137 53.613 54.000 -0.417 0.000 1.001 76 D CB 0.127 40.687 40.800 -0.400 0.000 1.049 76 D HN 0.505 nan 8.370 nan 0.000 0.515 77 F N 1.092 121.037 119.950 -0.008 0.000 2.771 77 F HA -0.065 4.480 4.527 0.031 0.000 0.299 77 F C 2.380 178.230 175.800 0.084 0.000 1.177 77 F CA -0.160 57.883 58.000 0.072 0.000 1.450 77 F CB 0.059 39.136 39.000 0.129 0.000 1.114 77 F HN 0.296 nan 8.300 nan 0.000 0.587 78 R N 0.726 121.341 120.500 0.190 0.000 2.165 78 R HA -0.303 4.056 4.340 0.031 0.000 0.254 78 R C 1.713 178.103 176.300 0.151 0.000 1.153 78 R CA 2.287 58.472 56.100 0.141 0.000 0.971 78 R CB -0.680 29.681 30.300 0.101 0.000 0.878 78 R HN 0.211 nan 8.270 nan 0.000 0.449 79 E N 0.212 120.514 120.200 0.170 0.000 2.086 79 E HA -0.047 4.322 4.350 0.031 0.000 0.190 79 E C 1.753 178.464 176.600 0.185 0.000 0.975 79 E CA 0.693 57.189 56.400 0.159 0.000 0.813 79 E CB -0.175 29.618 29.700 0.155 0.000 0.768 79 E HN 0.299 nan 8.360 nan 0.000 0.457 80 L N 1.481 122.865 121.223 0.268 0.000 1.971 80 L HA -0.234 4.124 4.340 0.031 0.000 0.215 80 L C 1.372 178.404 176.870 0.270 0.000 1.072 80 L CA 2.098 57.111 54.840 0.288 0.000 0.758 80 L CB -1.208 41.120 42.059 0.449 0.000 0.889 80 L HN 0.151 nan 8.230 nan 0.000 0.433 81 N N 0.210 119.074 118.700 0.274 0.000 2.137 81 N HA -0.221 4.538 4.740 0.031 0.000 0.190 81 N C 1.721 177.291 175.510 0.099 0.000 1.017 81 N CA 1.700 54.841 53.050 0.152 0.000 0.859 81 N CB -0.389 38.134 38.487 0.060 0.000 1.002 81 N HN 0.534 nan 8.380 nan 0.000 0.428 82 K N 0.804 121.264 120.400 0.100 0.000 2.057 82 K HA -0.023 4.316 4.320 0.031 0.000 0.207 82 K C 1.720 178.357 176.600 0.062 0.000 1.049 82 K CA 1.000 57.327 56.287 0.066 0.000 0.931 82 K CB -0.091 32.451 32.500 0.069 0.000 0.714 82 K HN 0.162 nan 8.250 nan 0.000 0.440 83 R N 0.588 121.135 120.500 0.078 0.000 2.319 83 R HA 0.063 4.421 4.340 0.031 0.000 0.204 83 R C 0.120 176.458 176.300 0.063 0.000 0.954 83 R CA 0.234 56.360 56.100 0.043 0.000 1.066 83 R CB 0.332 30.635 30.300 0.006 0.000 0.991 83 R HN 0.034 nan 8.270 nan 0.000 0.486 84 T N 1.091 115.733 114.554 0.147 0.000 2.928 84 T HA 0.108 4.477 4.350 0.031 0.000 0.284 84 T C 0.175 174.921 174.700 0.077 0.000 1.008 84 T CA -0.761 61.487 62.100 0.248 0.000 1.057 84 T CB 1.647 70.770 68.868 0.425 0.000 1.018 84 T HN 0.219 nan 8.240 nan 0.000 0.493 85 Q N 1.794 121.586 119.800 -0.014 0.000 2.722 85 Q HA 0.149 4.507 4.340 0.031 0.000 0.214 85 Q C -0.822 174.974 176.000 -0.339 0.000 1.109 85 Q CA -0.143 55.524 55.803 -0.227 0.000 1.066 85 Q CB 0.456 28.964 28.738 -0.384 0.000 1.290 85 Q HN 0.486 nan 8.270 nan 0.000 0.620 86 D N -0.241 119.934 120.400 -0.374 0.000 2.181 86 D HA 0.386 5.045 4.640 0.031 0.000 0.248 86 D C -0.921 175.117 176.300 -0.436 0.000 1.020 86 D CA -0.219 53.645 54.000 -0.227 0.000 0.891 86 D CB 0.863 41.612 40.800 -0.085 0.000 1.187 86 D HN 0.316 nan 8.370 nan 0.000 0.443 87 F N -0.193 119.726 119.950 -0.053 0.000 2.671 87 F HA 0.330 4.876 4.527 0.031 0.000 0.373 87 F C 0.328 176.211 175.800 0.138 0.000 1.122 87 F CA -1.150 56.853 58.000 0.004 0.000 1.082 87 F CB 0.674 39.627 39.000 -0.078 0.000 1.399 87 F HN 0.283 nan 8.300 nan 0.000 0.509 88 W N 3.146 124.522 121.300 0.127 0.000 2.251 88 W HA 0.073 4.752 4.660 0.031 0.000 0.327 88 W C 0.543 177.073 176.519 0.018 0.000 1.361 88 W CA -0.562 56.805 57.345 0.037 0.000 1.234 88 W CB 0.547 30.018 29.460 0.018 0.000 1.212 88 W HN 0.484 nan 8.180 nan 0.000 0.557 89 E N 4.251 124.029 120.200 -0.703 0.000 2.820 89 E HA -0.139 4.229 4.350 0.031 0.000 0.251 89 E C 0.625 176.831 176.600 -0.658 0.000 0.944 89 E CA 0.282 56.234 56.400 -0.747 0.000 0.955 89 E CB 1.031 30.148 29.700 -0.971 0.000 0.904 89 E HN 0.507 nan 8.360 nan 0.000 0.513 90 V N 3.605 123.296 119.914 -0.372 0.000 2.982 90 V HA -0.232 3.907 4.120 0.031 0.000 0.265 90 V C 0.970 176.902 176.094 -0.270 0.000 1.122 90 V CA 1.596 63.726 62.300 -0.284 0.000 1.143 90 V CB -1.551 30.126 31.823 -0.244 0.000 0.726 90 V HN 0.939 nan 8.190 nan 0.000 0.507 91 Q N -0.609 119.000 119.800 -0.319 0.000 2.352 91 Q HA -0.198 4.161 4.340 0.031 0.000 0.335 91 Q C -0.664 175.244 176.000 -0.152 0.000 1.313 91 Q CA 0.253 55.913 55.803 -0.239 0.000 0.836 91 Q CB -1.675 26.950 28.738 -0.188 0.000 1.020 91 Q HN 0.405 nan 8.270 nan 0.000 0.322 92 L N 2.654 123.789 121.223 -0.148 0.000 2.919 92 L HA 0.461 4.819 4.340 0.031 0.000 0.242 92 L C 1.160 177.988 176.870 -0.069 0.000 1.366 92 L CA 1.194 55.973 54.840 -0.102 0.000 1.212 92 L CB 0.293 42.282 42.059 -0.117 0.000 1.604 92 L HN 0.582 nan 8.230 nan 0.000 0.433 93 G N 0.467 109.238 108.800 -0.048 0.000 2.533 93 G HA2 0.595 4.574 3.960 0.031 0.000 0.310 93 G HA3 0.595 4.574 3.960 0.031 0.000 0.310 93 G C -0.406 174.499 174.900 0.008 0.000 1.266 93 G CA -0.348 44.728 45.100 -0.040 0.000 0.967 93 G HN 0.131 nan 8.290 nan 0.000 0.493 94 I N 3.059 123.628 120.570 -0.002 0.000 2.396 94 I HA 0.228 4.416 4.170 0.031 0.000 0.292 94 I C -1.776 174.345 176.117 0.007 0.000 0.999 94 I CA -1.825 59.481 61.300 0.010 0.000 1.310 94 I CB 1.768 39.705 38.000 -0.104 0.000 1.404 94 I HN 0.258 nan 8.210 nan 0.000 0.496 95 P HA 0.044 nan 4.420 nan 0.000 0.268 95 P C -1.045 176.337 177.300 0.136 0.000 1.204 95 P CA 0.111 63.230 63.100 0.032 0.000 0.768 95 P CB 0.269 31.967 31.700 -0.004 0.000 0.842 96 H N 3.582 122.617 119.070 -0.059 0.000 2.476 96 H HA 0.260 4.835 4.556 0.031 0.000 0.328 96 H C -1.682 173.578 175.328 -0.114 0.000 1.073 96 H CA -1.936 54.051 56.048 -0.100 0.000 1.229 96 H CB 1.127 30.754 29.762 -0.224 0.000 1.432 96 H HN 0.265 nan 8.280 nan 0.000 0.477 97 P HA -0.375 nan 4.420 nan 0.000 0.224 97 P C 0.964 178.299 177.300 0.058 0.000 1.153 97 P CA 2.970 65.851 63.100 -0.365 0.000 0.947 97 P CB -0.044 31.154 31.700 -0.835 0.000 0.790 98 A N -1.243 121.621 122.820 0.074 0.000 2.234 98 A HA -0.060 4.279 4.320 0.031 0.000 0.216 98 A C 2.181 180.060 177.584 0.491 0.000 1.167 98 A CA 1.817 54.162 52.037 0.514 0.000 0.698 98 A CB -1.514 17.868 19.000 0.637 0.000 0.779 98 A HN 0.371 nan 8.150 nan 0.000 0.475 99 G N -1.086 107.823 108.800 0.181 0.000 3.042 99 G HA2 0.377 4.356 3.960 0.031 0.000 0.212 99 G HA3 0.377 4.356 3.960 0.031 0.000 0.212 99 G C 0.436 175.488 174.900 0.253 0.000 1.166 99 G CA -0.329 44.780 45.100 0.015 0.000 0.767 99 G HN 0.399 nan 8.290 nan 0.000 0.546 100 L N 0.534 121.935 121.223 0.296 0.000 2.371 100 L HA 0.359 4.717 4.340 0.031 0.000 0.272 100 L C -0.062 176.885 176.870 0.128 0.000 1.124 100 L CA -0.450 54.455 54.840 0.108 0.000 0.816 100 L CB 1.212 43.174 42.059 -0.161 0.000 1.129 100 L HN -0.079 nan 8.230 nan 0.000 0.448 101 K N 3.033 123.433 120.400 -0.000 0.000 2.253 101 K HA 0.198 4.536 4.320 0.031 0.000 0.277 101 K C -0.562 175.939 176.600 -0.165 0.000 1.053 101 K CA -0.720 55.587 56.287 0.034 0.000 0.892 101 K CB 0.848 33.376 32.500 0.047 0.000 1.102 101 K HN 0.390 nan 8.250 nan 0.000 0.469 102 K N 3.047 123.386 120.400 -0.103 0.000 2.511 102 K HA -0.064 4.275 4.320 0.031 0.000 0.277 102 K C -0.352 176.178 176.600 -0.117 0.000 1.025 102 K CA 0.400 56.614 56.287 -0.122 0.000 1.112 102 K CB 0.262 32.846 32.500 0.140 0.000 0.859 102 K HN 0.189 nan 8.250 nan 0.000 0.485 103 K N 3.394 123.702 120.400 -0.153 0.000 2.422 103 K HA 0.163 4.502 4.320 0.031 0.000 0.251 103 K C 0.340 176.875 176.600 -0.109 0.000 0.933 103 K CA -0.840 55.374 56.287 -0.121 0.000 0.798 103 K CB 1.849 34.259 32.500 -0.150 0.000 1.238 103 K HN 0.477 nan 8.250 nan 0.000 0.428 104 K N 0.663 121.004 120.400 -0.098 0.000 2.107 104 K HA -0.087 4.251 4.320 0.031 0.000 0.211 104 K C 0.136 176.634 176.600 -0.170 0.000 1.049 104 K CA 1.481 57.706 56.287 -0.104 0.000 0.927 104 K CB 0.099 32.546 32.500 -0.087 0.000 0.714 104 K HN 0.503 nan 8.250 nan 0.000 0.452 105 S N -0.706 114.821 115.700 -0.289 0.000 2.546 105 S HA 0.434 4.923 4.470 0.031 0.000 0.274 105 S C -1.004 173.340 174.600 -0.427 0.000 1.121 105 S CA -0.987 56.923 58.200 -0.482 0.000 0.887 105 S CB 2.943 65.541 63.200 -1.004 0.000 1.094 105 S HN -0.104 nan 8.310 nan 0.000 0.474 106 V N 1.999 121.792 119.914 -0.201 0.000 2.629 106 V HA 0.323 4.461 4.120 0.031 0.000 0.263 106 V C -0.184 176.005 176.094 0.158 0.000 0.959 106 V CA -0.609 61.689 62.300 -0.004 0.000 0.869 106 V CB 1.031 32.839 31.823 -0.025 0.000 1.060 106 V HN 0.932 nan 8.190 nan 0.000 0.474 107 T N 2.907 117.625 114.554 0.273 0.000 2.899 107 T HA 0.552 4.920 4.350 0.031 0.000 0.295 107 T C -0.139 174.619 174.700 0.098 0.000 1.033 107 T CA -0.157 62.068 62.100 0.209 0.000 1.084 107 T CB 2.000 70.970 68.868 0.169 0.000 0.979 107 T HN 0.297 nan 8.240 nan 0.000 0.532 108 V N 3.496 123.455 119.914 0.074 0.000 2.525 108 V HA 0.416 4.555 4.120 0.031 0.000 0.299 108 V C -0.978 175.092 176.094 -0.039 0.000 1.034 108 V CA -0.779 61.473 62.300 -0.081 0.000 0.863 108 V CB 1.478 33.062 31.823 -0.399 0.000 0.999 108 V HN 0.594 nan 8.190 nan 0.000 0.423 109 L N 4.487 125.686 121.223 -0.040 0.000 2.317 109 L HA 0.543 4.901 4.340 0.031 0.000 0.281 109 L C 0.241 177.110 176.870 -0.001 0.000 1.024 109 L CA -0.043 54.787 54.840 -0.016 0.000 0.810 109 L CB 1.369 43.419 42.059 -0.016 0.000 1.240 109 L HN 0.548 nan 8.230 nan 0.000 0.427 110 D N 2.170 122.578 120.400 0.014 0.000 2.411 110 D HA 0.141 4.800 4.640 0.031 0.000 0.225 110 D C 0.892 177.230 176.300 0.064 0.000 1.156 110 D CA -0.200 53.830 54.000 0.049 0.000 0.874 110 D CB 1.711 42.559 40.800 0.080 0.000 1.034 110 D HN 0.435 nan 8.370 nan 0.000 0.502 111 V N 2.849 122.813 119.914 0.084 0.000 2.446 111 V HA 0.126 4.265 4.120 0.031 0.000 0.244 111 V C 2.113 178.279 176.094 0.120 0.000 1.039 111 V CA 1.391 63.770 62.300 0.132 0.000 1.045 111 V CB -1.150 30.811 31.823 0.230 0.000 0.681 111 V HN 0.644 nan 8.190 nan 0.000 0.459 112 G N 1.090 109.925 108.800 0.059 0.000 3.342 112 G HA2 -0.583 3.395 3.960 0.031 0.000 0.298 112 G HA3 -0.583 3.395 3.960 0.031 0.000 0.298 112 G C 1.221 176.190 174.900 0.116 0.000 1.203 112 G CA 1.593 46.723 45.100 0.050 0.000 1.202 112 G HN 0.571 nan 8.290 nan 0.000 1.145 113 D N 1.862 122.312 120.400 0.083 0.000 2.393 113 D HA 0.017 4.676 4.640 0.031 0.000 0.220 113 D C 2.589 178.812 176.300 -0.128 0.000 0.974 113 D CA 1.224 55.178 54.000 -0.076 0.000 0.931 113 D CB -0.476 40.314 40.800 -0.016 0.000 0.889 113 D HN 0.474 nan 8.370 nan 0.000 0.512 114 A N 0.037 122.908 122.820 0.085 0.000 2.125 114 A HA -0.201 4.137 4.320 0.031 0.000 0.219 114 A C 1.797 179.633 177.584 0.419 0.000 1.156 114 A CA 1.121 53.333 52.037 0.292 0.000 0.671 114 A CB -0.972 18.352 19.000 0.541 0.000 0.794 114 A HN 0.579 nan 8.150 nan 0.000 0.459 115 Y N -4.331 116.116 120.300 0.246 0.000 2.314 115 Y HA 0.074 4.642 4.550 0.031 0.000 0.293 115 Y C 1.712 177.737 175.900 0.207 0.000 1.129 115 Y CA 0.547 58.814 58.100 0.278 0.000 1.201 115 Y CB -0.714 37.684 38.460 -0.103 0.000 0.999 115 Y HN 0.126 nan 8.280 nan 0.000 0.541 116 F N 0.743 120.418 119.950 -0.458 0.000 2.771 116 F HA -0.002 4.544 4.527 0.031 0.000 0.299 116 F C 2.005 177.799 175.800 -0.010 0.000 1.177 116 F CA 0.632 58.509 58.000 -0.204 0.000 1.450 116 F CB -0.117 38.675 39.000 -0.348 0.000 1.114 116 F HN 0.107 nan 8.300 nan 0.000 0.587 117 S N -1.213 114.613 115.700 0.209 0.000 2.486 117 S HA 0.121 4.610 4.470 0.031 0.000 0.220 117 S C 0.545 175.251 174.600 0.177 0.000 1.011 117 S CA -0.022 58.289 58.200 0.185 0.000 0.921 117 S CB 0.193 63.492 63.200 0.165 0.000 0.785 117 S HN -0.126 nan 8.310 nan 0.000 0.517 118 V N 4.915 124.946 119.914 0.195 0.000 2.461 118 V HA 0.287 4.426 4.120 0.031 0.000 0.275 118 V C -2.141 174.033 176.094 0.134 0.000 1.047 118 V CA -2.320 60.070 62.300 0.150 0.000 0.955 118 V CB 0.513 32.426 31.823 0.150 0.000 0.988 118 V HN 0.171 nan 8.190 nan 0.000 0.471 119 P HA 0.110 nan 4.420 nan 0.000 0.269 119 P C -0.723 176.620 177.300 0.072 0.000 1.215 119 P CA -0.270 62.889 63.100 0.098 0.000 0.780 119 P CB 1.312 33.067 31.700 0.091 0.000 0.898 120 L N 2.159 123.415 121.223 0.055 0.000 2.334 120 L HA 0.329 4.688 4.340 0.031 0.000 0.275 120 L C 0.420 177.304 176.870 0.023 0.000 1.036 120 L CA -0.407 54.433 54.840 -0.000 0.000 0.807 120 L CB 0.640 42.673 42.059 -0.044 0.000 1.231 120 L HN 0.354 nan 8.230 nan 0.000 0.438 121 D N 3.800 124.207 120.400 0.012 0.000 2.359 121 D HA -0.071 4.587 4.640 0.031 0.000 0.273 121 D C 0.824 177.181 176.300 0.096 0.000 1.362 121 D CA 0.100 54.137 54.000 0.063 0.000 1.010 121 D CB 0.794 41.640 40.800 0.077 0.000 1.090 121 D HN 0.687 nan 8.370 nan 0.000 0.521 122 E N 4.078 124.322 120.200 0.074 0.000 2.246 122 E HA -0.354 4.014 4.350 0.031 0.000 0.232 122 E C 0.984 177.624 176.600 0.068 0.000 1.087 122 E CA 1.623 58.061 56.400 0.063 0.000 0.964 122 E CB -0.621 29.110 29.700 0.051 0.000 0.827 122 E HN 0.605 nan 8.360 nan 0.000 0.476 123 D N 0.084 120.539 120.400 0.092 0.000 2.126 123 D HA -0.169 4.490 4.640 0.031 0.000 0.190 123 D C 1.904 178.268 176.300 0.107 0.000 1.001 123 D CA 1.538 55.595 54.000 0.096 0.000 0.841 123 D CB -0.538 40.347 40.800 0.141 0.000 0.949 123 D HN 0.204 nan 8.370 nan 0.000 0.446 124 F N 1.878 121.866 119.950 0.063 0.000 2.095 124 F HA -0.182 4.364 4.527 0.031 0.000 0.298 124 F C 2.478 178.249 175.800 -0.048 0.000 1.104 124 F CA 1.437 59.535 58.000 0.163 0.000 1.232 124 F CB -0.084 38.950 39.000 0.057 0.000 0.987 124 F HN -0.160 nan 8.300 nan 0.000 0.475 125 R N 0.404 120.959 120.500 0.092 0.000 2.279 125 R HA -0.337 4.022 4.340 0.031 0.000 0.264 125 R C 2.060 178.267 176.300 -0.155 0.000 1.138 125 R CA 2.401 58.495 56.100 -0.009 0.000 0.981 125 R CB -0.795 29.516 30.300 0.018 0.000 0.909 125 R HN 0.370 nan 8.270 nan 0.000 0.462 126 K N -0.177 120.012 120.400 -0.351 0.000 2.032 126 K HA -0.261 4.078 4.320 0.031 0.000 0.218 126 K C 2.101 178.423 176.600 -0.463 0.000 1.054 126 K CA 2.449 58.466 56.287 -0.450 0.000 0.941 126 K CB -0.637 31.465 32.500 -0.662 0.000 0.720 126 K HN 0.264 nan 8.250 nan 0.000 0.449 127 Y N 1.393 121.438 120.300 -0.426 0.000 2.139 127 Y HA -0.253 4.316 4.550 0.031 0.000 0.282 127 Y C 2.894 178.720 175.900 -0.124 0.000 1.179 127 Y CA 1.633 59.401 58.100 -0.553 0.000 1.161 127 Y CB -1.856 36.084 38.460 -0.866 0.000 0.970 127 Y HN 0.327 nan 8.280 nan 0.000 0.511 128 T N -1.134 113.459 114.554 0.066 0.000 2.969 128 T HA -0.083 4.286 4.350 0.031 0.000 0.271 128 T C 1.107 176.092 174.700 0.476 0.000 1.127 128 T CA 0.304 62.608 62.100 0.341 0.000 1.102 128 T CB -1.096 67.936 68.868 0.272 0.000 0.855 128 T HN 0.410 nan 8.240 nan 0.000 0.536 129 A N 1.827 124.798 122.820 0.251 0.000 2.603 129 A HA 0.442 4.780 4.320 0.031 0.000 0.235 129 A C 0.134 177.878 177.584 0.267 0.000 1.035 129 A CA -0.055 52.079 52.037 0.162 0.000 0.755 129 A CB -0.679 18.388 19.000 0.112 0.000 0.954 129 A HN 0.850 nan 8.150 nan 0.000 0.511 130 F N -0.630 119.427 119.950 0.179 0.000 2.715 130 F HA 0.851 5.397 4.527 0.031 0.000 0.318 130 F C -0.350 175.525 175.800 0.125 0.000 1.141 130 F CA -0.869 57.202 58.000 0.118 0.000 0.950 130 F CB 1.131 40.172 39.000 0.067 0.000 1.374 130 F HN 0.381 nan 8.300 nan 0.000 0.477 131 T N 2.013 116.826 114.554 0.432 0.000 2.893 131 T HA 0.633 5.002 4.350 0.031 0.000 0.291 131 T C -0.769 174.137 174.700 0.344 0.000 1.028 131 T CA -0.476 61.801 62.100 0.295 0.000 0.995 131 T CB 1.692 70.665 68.868 0.174 0.000 1.051 131 T HN 0.585 nan 8.240 nan 0.000 0.470 132 I N 3.814 124.557 120.570 0.287 0.000 2.359 132 I HA 0.295 4.484 4.170 0.031 0.000 0.284 132 I C -2.336 173.879 176.117 0.163 0.000 1.018 132 I CA -2.481 58.963 61.300 0.240 0.000 1.173 132 I CB 1.464 39.628 38.000 0.273 0.000 1.326 132 I HN 0.290 nan 8.210 nan 0.000 0.462 133 P HA -0.052 nan 4.420 nan 0.000 0.266 133 P C -0.412 176.945 177.300 0.096 0.000 1.186 133 P CA 0.247 63.420 63.100 0.121 0.000 0.767 133 P CB 0.457 32.238 31.700 0.134 0.000 0.820 134 S N 1.191 116.937 115.700 0.077 0.000 2.638 134 S HA 0.400 4.889 4.470 0.031 0.000 0.298 134 S C 0.941 175.574 174.600 0.055 0.000 1.111 134 S CA -0.603 57.633 58.200 0.060 0.000 1.027 134 S CB 0.748 63.976 63.200 0.047 0.000 1.064 134 S HN 0.120 nan 8.310 nan 0.000 0.525 135 I N 1.737 122.334 120.570 0.046 0.000 2.110 135 I HA -0.022 4.167 4.170 0.031 0.000 0.236 135 I C 1.397 177.534 176.117 0.035 0.000 1.068 135 I CA 1.152 62.477 61.300 0.041 0.000 1.333 135 I CB -0.896 37.125 38.000 0.034 0.000 1.054 135 I HN 0.857 nan 8.210 nan 0.000 0.402 136 N N 1.536 120.253 118.700 0.029 0.000 2.406 136 N HA 0.019 4.777 4.740 0.031 0.000 0.269 136 N C -0.444 175.082 175.510 0.026 0.000 1.210 136 N CA -0.064 53.000 53.050 0.024 0.000 0.966 136 N CB -0.269 38.230 38.487 0.019 0.000 1.293 136 N HN 0.233 nan 8.380 nan 0.000 0.491 137 N N 2.074 120.791 118.700 0.028 0.000 2.381 137 N HA 0.010 4.768 4.740 0.031 0.000 0.241 137 N C -0.109 175.414 175.510 0.022 0.000 1.279 137 N CA 0.082 53.149 53.050 0.030 0.000 0.896 137 N CB 0.406 38.911 38.487 0.030 0.000 1.118 137 N HN 0.490 nan 8.380 nan 0.000 0.438 138 E N -0.948 119.265 120.200 0.022 0.000 2.833 138 E HA -0.171 4.198 4.350 0.031 0.000 0.289 138 E C -1.262 175.346 176.600 0.013 0.000 0.980 138 E CA 0.625 57.034 56.400 0.015 0.000 0.897 138 E CB -1.716 27.991 29.700 0.011 0.000 1.440 138 E HN 0.617 nan 8.360 nan 0.000 0.410 139 T N 1.965 116.529 114.554 0.017 0.000 2.879 139 T HA 0.405 4.774 4.350 0.031 0.000 0.290 139 T C -2.668 172.041 174.700 0.015 0.000 0.993 139 T CA -1.034 61.074 62.100 0.013 0.000 0.975 139 T CB 2.263 71.140 68.868 0.016 0.000 0.981 139 T HN -0.076 nan 8.240 nan 0.000 0.439 140 P HA 0.054 nan 4.420 nan 0.000 0.253 140 P C 0.447 177.754 177.300 0.011 0.000 1.159 140 P CA 0.185 63.285 63.100 0.001 0.000 0.779 140 P CB 0.079 31.771 31.700 -0.014 0.000 0.745 141 G N 2.928 111.743 108.800 0.025 0.000 2.563 141 G HA2 0.457 4.435 3.960 0.031 0.000 0.283 141 G HA3 0.457 4.435 3.960 0.031 0.000 0.283 141 G C -0.447 174.468 174.900 0.026 0.000 1.309 141 G CA -0.674 44.455 45.100 0.047 0.000 1.022 141 G HN 0.385 nan 8.290 nan 0.000 0.501 142 I N -0.102 120.503 120.570 0.058 0.000 2.336 142 I HA 0.386 4.574 4.170 0.031 0.000 0.292 142 I C 0.619 176.713 176.117 -0.039 0.000 0.991 142 I CA -0.309 60.982 61.300 -0.015 0.000 1.227 142 I CB 1.591 39.620 38.000 0.049 0.000 1.366 142 I HN 0.288 nan 8.210 nan 0.000 0.466 143 R N 5.164 125.519 120.500 -0.241 0.000 2.474 143 R HA 0.693 5.051 4.340 0.031 0.000 0.295 143 R C -1.183 174.766 176.300 -0.585 0.000 0.980 143 R CA -0.542 55.383 56.100 -0.292 0.000 0.934 143 R CB 1.451 31.633 30.300 -0.198 0.000 1.101 143 R HN 0.462 nan 8.270 nan 0.000 0.469 144 Y N -0.182 119.716 120.300 -0.671 0.000 2.965 144 Y HA 0.341 4.909 4.550 0.031 0.000 0.310 144 Y C -0.761 174.796 175.900 -0.571 0.000 1.480 144 Y CA -0.819 56.886 58.100 -0.658 0.000 1.094 144 Y CB 1.693 39.680 38.460 -0.787 0.000 1.377 144 Y HN 0.504 nan 8.280 nan 0.000 0.514 145 Q N -1.349 118.397 119.800 -0.089 0.000 2.686 145 Q HA 0.403 4.762 4.340 0.031 0.000 0.266 145 Q C -2.364 173.766 176.000 0.218 0.000 0.965 145 Q CA -0.946 54.931 55.803 0.123 0.000 0.894 145 Q CB 0.993 29.760 28.738 0.050 0.000 1.583 145 Q HN 0.544 nan 8.270 nan 0.000 0.405 146 Y N 1.100 121.515 120.300 0.192 0.000 2.316 146 Y HA 0.401 4.970 4.550 0.031 0.000 0.324 146 Y C 0.949 176.897 175.900 0.081 0.000 1.267 146 Y CA -0.320 57.880 58.100 0.166 0.000 1.311 146 Y CB 0.948 39.500 38.460 0.154 0.000 1.267 146 Y HN 0.728 nan 8.280 nan 0.000 0.516 147 N N 0.280 119.129 118.700 0.248 0.000 2.181 147 N HA 0.108 4.867 4.740 0.031 0.000 0.207 147 N C -0.941 174.651 175.510 0.138 0.000 1.182 147 N CA 0.405 53.545 53.050 0.150 0.000 0.893 147 N CB 1.324 39.883 38.487 0.120 0.000 1.032 147 N HN 0.348 nan 8.380 nan 0.000 0.513 148 V N -2.167 117.857 119.914 0.183 0.000 3.114 148 V HA 0.477 4.615 4.120 0.031 0.000 0.308 148 V C 0.101 176.232 176.094 0.061 0.000 1.168 148 V CA -1.267 61.115 62.300 0.136 0.000 1.015 148 V CB 1.920 33.859 31.823 0.194 0.000 1.050 148 V HN -0.099 nan 8.190 nan 0.000 0.433 149 L N 2.162 123.405 121.223 0.033 0.000 2.877 149 L HA 0.070 4.429 4.340 0.031 0.000 0.287 149 L C -2.194 174.583 176.870 -0.155 0.000 1.112 149 L CA -0.247 54.597 54.840 0.007 0.000 0.986 149 L CB -0.524 41.625 42.059 0.151 0.000 1.384 149 L HN 0.496 nan 8.230 nan 0.000 0.460 150 P HA 0.089 nan 4.420 nan 0.000 0.282 150 P C -0.465 176.677 177.300 -0.264 0.000 1.274 150 P CA -0.443 62.306 63.100 -0.584 0.000 0.770 150 P CB 0.838 31.971 31.700 -0.945 0.000 0.867 151 Q N 2.966 122.642 119.800 -0.206 0.000 2.263 151 Q HA 0.217 4.575 4.340 0.031 0.000 0.289 151 Q C 1.021 177.052 176.000 0.051 0.000 1.061 151 Q CA 1.407 57.180 55.803 -0.049 0.000 0.927 151 Q CB -0.532 28.340 28.738 0.223 0.000 1.154 151 Q HN 0.828 nan 8.270 nan 0.000 0.378 152 G N 3.268 112.068 108.800 -0.000 0.000 2.238 152 G HA2 -0.272 3.707 3.960 0.031 0.000 0.217 152 G HA3 -0.272 3.707 3.960 0.031 0.000 0.217 152 G C -0.579 174.430 174.900 0.183 0.000 0.996 152 G CA -0.149 45.032 45.100 0.135 0.000 0.632 152 G HN 0.703 nan 8.290 nan 0.000 0.503 153 W N 2.318 123.497 121.300 -0.201 0.000 2.251 153 W HA 0.659 5.337 4.660 0.031 0.000 0.329 153 W C 1.396 177.745 176.519 -0.283 0.000 1.234 153 W CA -0.145 56.975 57.345 -0.376 0.000 1.228 153 W CB 1.017 30.086 29.460 -0.650 0.000 1.135 153 W HN 0.088 nan 8.180 nan 0.000 0.576 154 K N 2.119 121.784 120.400 -1.225 0.000 2.020 154 K HA -0.155 4.183 4.320 0.031 0.000 0.212 154 K C 1.850 177.620 176.600 -1.385 0.000 1.050 154 K CA 2.164 57.809 56.287 -1.071 0.000 0.929 154 K CB -0.760 31.297 32.500 -0.738 0.000 0.714 154 K HN 0.750 nan 8.250 nan 0.000 0.443 155 G N -0.362 106.957 108.800 -2.469 0.000 2.572 155 G HA2 -0.107 3.872 3.960 0.031 0.000 0.216 155 G HA3 -0.107 3.872 3.960 0.031 0.000 0.216 155 G C 1.283 175.496 174.900 -1.144 0.000 1.133 155 G CA 0.461 44.149 45.100 -2.354 0.000 0.791 155 G HN 0.273 nan 8.290 nan 0.000 0.538 156 S N 1.987 117.286 115.700 -0.669 0.000 2.414 156 S HA -0.165 4.323 4.470 0.031 0.000 0.238 156 S C 0.258 174.704 174.600 -0.257 0.000 1.055 156 S CA 1.965 60.047 58.200 -0.197 0.000 1.174 156 S CB -1.034 62.065 63.200 -0.168 0.000 1.087 156 S HN 0.318 nan 8.310 nan 0.000 0.428 157 P HA -0.156 nan 4.420 nan 0.000 0.213 157 P C 1.593 178.765 177.300 -0.214 0.000 1.176 157 P CA 1.812 64.727 63.100 -0.309 0.000 0.919 157 P CB -0.288 31.195 31.700 -0.361 0.000 0.791 158 A N -0.885 121.729 122.820 -0.343 0.000 1.896 158 A HA -0.270 4.069 4.320 0.031 0.000 0.220 158 A C 2.279 179.761 177.584 -0.169 0.000 1.206 158 A CA 2.381 54.243 52.037 -0.292 0.000 0.647 158 A CB -1.849 16.847 19.000 -0.507 0.000 0.828 158 A HN 0.139 nan 8.150 nan 0.000 0.455 159 I N -2.171 118.270 120.570 -0.215 0.000 2.133 159 I HA -0.196 3.993 4.170 0.031 0.000 0.238 159 I C 2.324 178.449 176.117 0.013 0.000 1.074 159 I CA 1.641 62.899 61.300 -0.071 0.000 1.342 159 I CB -0.434 37.540 38.000 -0.043 0.000 1.053 159 I HN 0.470 nan 8.210 nan 0.000 0.404 160 F N 1.741 121.636 119.950 -0.091 0.000 2.115 160 F HA -0.353 4.193 4.527 0.031 0.000 0.300 160 F C 2.476 178.238 175.800 -0.064 0.000 1.092 160 F CA 2.039 60.012 58.000 -0.046 0.000 1.245 160 F CB -0.531 38.462 39.000 -0.011 0.000 0.995 160 F HN 0.034 nan 8.300 nan 0.000 0.481 161 Q N 0.950 120.890 119.800 0.234 0.000 1.927 161 Q HA -0.224 4.135 4.340 0.031 0.000 0.210 161 Q C 2.654 178.596 176.000 -0.096 0.000 1.001 161 Q CA 3.064 58.920 55.803 0.089 0.000 0.862 161 Q CB -0.958 27.814 28.738 0.058 0.000 0.934 161 Q HN 0.580 nan 8.270 nan 0.000 0.420 162 S N -0.423 115.242 115.700 -0.058 0.000 2.399 162 S HA -0.304 4.185 4.470 0.031 0.000 0.235 162 S C 2.103 176.614 174.600 -0.148 0.000 1.063 162 S CA 1.746 59.903 58.200 -0.071 0.000 1.070 162 S CB -1.068 62.117 63.200 -0.025 0.000 0.904 162 S HN 0.351 nan 8.310 nan 0.000 0.456 163 S N 2.332 117.908 115.700 -0.207 0.000 2.378 163 S HA -0.180 4.309 4.470 0.031 0.000 0.221 163 S C 1.846 176.228 174.600 -0.364 0.000 1.037 163 S CA 1.693 59.722 58.200 -0.284 0.000 1.069 163 S CB -0.693 62.303 63.200 -0.339 0.000 1.006 163 S HN 0.471 nan 8.310 nan 0.000 0.423 164 M N 2.238 121.550 119.600 -0.480 0.000 2.204 164 M HA -0.206 4.292 4.480 0.031 0.000 0.255 164 M C 2.009 178.129 176.300 -0.300 0.000 1.073 164 M CA 2.138 57.175 55.300 -0.438 0.000 1.084 164 M CB -1.794 30.541 32.600 -0.441 0.000 1.289 164 M HN 0.366 nan 8.290 nan 0.000 0.419 165 T N 0.193 114.620 114.554 -0.212 0.000 2.680 165 T HA -0.282 4.087 4.350 0.031 0.000 0.268 165 T C 1.851 176.458 174.700 -0.156 0.000 1.033 165 T CA 2.128 64.143 62.100 -0.142 0.000 1.152 165 T CB -0.425 68.390 68.868 -0.089 0.000 0.859 165 T HN 0.502 nan 8.240 nan 0.000 0.452 166 K N 0.564 120.846 120.400 -0.197 0.000 2.007 166 K HA 0.052 4.391 4.320 0.031 0.000 0.206 166 K C 2.304 178.741 176.600 -0.272 0.000 1.047 166 K CA 1.013 57.180 56.287 -0.200 0.000 0.937 166 K CB -0.253 32.115 32.500 -0.220 0.000 0.718 166 K HN 0.290 nan 8.250 nan 0.000 0.438 167 I N 1.525 121.839 120.570 -0.426 0.000 2.399 167 I HA -0.294 3.895 4.170 0.031 0.000 0.254 167 I C 1.701 177.533 176.117 -0.476 0.000 1.146 167 I CA 0.699 61.652 61.300 -0.577 0.000 1.412 167 I CB -0.323 37.266 38.000 -0.685 0.000 1.076 167 I HN 0.199 nan 8.210 nan 0.000 0.432 168 L N 0.093 121.121 121.223 -0.326 0.000 2.062 168 L HA -0.065 4.293 4.340 0.031 0.000 0.202 168 L C 2.328 179.173 176.870 -0.043 0.000 1.079 168 L CA 1.375 56.070 54.840 -0.242 0.000 0.755 168 L CB -1.703 40.250 42.059 -0.176 0.000 0.913 168 L HN 0.255 nan 8.230 nan 0.000 0.445 169 E N 0.278 120.458 120.200 -0.034 0.000 2.722 169 E HA -0.335 4.033 4.350 0.031 0.000 0.245 169 E C -0.732 175.926 176.600 0.097 0.000 1.004 169 E CA 3.164 59.579 56.400 0.024 0.000 1.405 169 E CB -1.257 28.437 29.700 -0.010 0.000 1.325 169 E HN 0.314 nan 8.360 nan 0.000 0.479 170 P HA -0.224 nan 4.420 nan 0.000 0.212 170 P C 1.662 179.100 177.300 0.229 0.000 1.178 170 P CA 2.038 65.249 63.100 0.185 0.000 0.915 170 P CB -0.630 31.231 31.700 0.269 0.000 0.788 171 F N 1.479 121.523 119.950 0.155 0.000 2.115 171 F HA -0.255 4.291 4.527 0.031 0.000 0.300 171 F C 2.518 178.358 175.800 0.068 0.000 1.092 171 F CA 1.866 59.952 58.000 0.143 0.000 1.245 171 F CB -0.314 38.787 39.000 0.169 0.000 0.995 171 F HN -0.212 nan 8.300 nan 0.000 0.481 172 R N 0.124 120.847 120.500 0.372 0.000 2.152 172 R HA -0.132 4.226 4.340 0.031 0.000 0.232 172 R C 1.996 178.369 176.300 0.121 0.000 1.117 172 R CA 1.526 57.770 56.100 0.239 0.000 0.981 172 R CB -0.387 30.004 30.300 0.152 0.000 0.870 172 R HN 0.346 nan 8.270 nan 0.000 0.451 173 K N 0.843 121.297 120.400 0.091 0.000 2.098 173 K HA -0.048 4.290 4.320 0.031 0.000 0.203 173 K C 2.170 178.771 176.600 0.003 0.000 1.051 173 K CA 0.760 57.074 56.287 0.045 0.000 0.957 173 K CB 0.030 32.556 32.500 0.045 0.000 0.738 173 K HN 0.163 nan 8.250 nan 0.000 0.447 174 Q N 1.059 120.842 119.800 -0.027 0.000 2.118 174 Q HA -0.162 4.197 4.340 0.031 0.000 0.211 174 Q C 0.040 175.959 176.000 -0.136 0.000 0.998 174 Q CA 1.463 57.200 55.803 -0.110 0.000 0.872 174 Q CB -0.151 28.447 28.738 -0.232 0.000 0.925 174 Q HN 0.462 nan 8.270 nan 0.000 0.414 175 N N -0.829 117.775 118.700 -0.161 0.000 2.664 175 N HA 0.195 4.954 4.740 0.031 0.000 0.257 175 N C -2.734 172.767 175.510 -0.014 0.000 1.108 175 N CA -1.337 51.646 53.050 -0.112 0.000 0.822 175 N CB 1.706 40.075 38.487 -0.197 0.000 1.199 175 N HN -0.125 nan 8.380 nan 0.000 0.529 176 P HA -0.116 nan 4.420 nan 0.000 0.216 176 P C 0.577 177.903 177.300 0.044 0.000 1.150 176 P CA 1.143 64.263 63.100 0.033 0.000 0.837 176 P CB 0.291 32.004 31.700 0.021 0.000 0.786 177 D N -1.045 119.375 120.400 0.034 0.000 2.378 177 D HA 0.014 4.672 4.640 0.031 0.000 0.227 177 D C 0.672 177.007 176.300 0.059 0.000 1.012 177 D CA 0.552 54.576 54.000 0.039 0.000 0.905 177 D CB -0.191 40.626 40.800 0.028 0.000 0.895 177 D HN 0.260 nan 8.370 nan 0.000 0.532 178 I N 1.637 122.255 120.570 0.080 0.000 2.297 178 I HA 0.067 4.256 4.170 0.031 0.000 0.291 178 I C -0.238 175.948 176.117 0.115 0.000 1.033 178 I CA -0.494 60.875 61.300 0.115 0.000 1.253 178 I CB 1.497 39.600 38.000 0.171 0.000 1.396 178 I HN -0.381 nan 8.210 nan 0.000 0.476 179 V N 8.084 128.046 119.914 0.080 0.000 2.383 179 V HA 0.405 4.544 4.120 0.031 0.000 0.275 179 V C 0.284 176.414 176.094 0.060 0.000 1.036 179 V CA -0.307 62.038 62.300 0.075 0.000 0.889 179 V CB 1.139 32.978 31.823 0.025 0.000 0.985 179 V HN 0.473 nan 8.190 nan 0.000 0.459 180 I N 4.836 125.497 120.570 0.152 0.000 2.562 180 I HA 0.525 4.713 4.170 0.031 0.000 0.301 180 I C -0.983 175.393 176.117 0.431 0.000 1.003 180 I CA -0.741 60.657 61.300 0.164 0.000 1.127 180 I CB 1.998 40.048 38.000 0.082 0.000 1.304 180 I HN 0.483 nan 8.210 nan 0.000 0.446 181 Y N 3.242 123.523 120.300 -0.031 0.000 2.338 181 Y HA 0.366 4.934 4.550 0.031 0.000 0.333 181 Y C -0.371 175.530 175.900 0.003 0.000 0.968 181 Y CA -1.033 57.052 58.100 -0.026 0.000 1.123 181 Y CB 2.073 40.489 38.460 -0.074 0.000 1.165 181 Y HN 0.477 nan 8.280 nan 0.000 0.452 182 Q N 2.969 122.851 119.800 0.135 0.000 2.222 182 Q HA 0.382 4.740 4.340 0.031 0.000 0.252 182 Q C -1.647 174.486 176.000 0.220 0.000 0.926 182 Q CA -0.869 55.010 55.803 0.126 0.000 0.899 182 Q CB 2.447 31.223 28.738 0.062 0.000 1.250 182 Q HN 0.639 nan 8.270 nan 0.000 0.441 183 Y N 2.840 123.173 120.300 0.056 0.000 2.208 183 Y HA 0.074 4.643 4.550 0.032 0.000 0.315 183 Y C -0.262 175.675 175.900 0.061 0.000 1.226 183 Y CA -0.174 57.967 58.100 0.069 0.000 1.377 183 Y CB -0.019 38.522 38.460 0.134 0.000 1.290 183 Y HN 0.908 nan 8.280 nan 0.000 0.386 184 M N 0.961 120.314 119.600 -0.412 0.000 7.319 184 M HA -0.381 4.118 4.480 0.031 0.000 0.321 184 M C 0.040 176.237 176.300 -0.173 0.000 0.480 184 M CA 2.440 57.516 55.300 -0.374 0.000 1.311 184 M CB -0.825 31.447 32.600 -0.547 0.000 0.421 184 M HN 0.751 nan 8.290 nan 0.000 0.817 185 D N 0.941 121.253 120.400 -0.146 0.000 2.676 185 D HA 0.393 5.052 4.640 0.031 0.000 0.239 185 D C -0.902 175.425 176.300 0.045 0.000 1.213 185 D CA 0.194 54.152 54.000 -0.070 0.000 0.835 185 D CB -0.198 40.567 40.800 -0.059 0.000 1.009 185 D HN 0.268 nan 8.370 nan 0.000 0.479 186 D N -0.382 120.073 120.400 0.091 0.000 2.732 186 D HA 0.600 5.259 4.640 0.031 0.000 0.229 186 D C -1.182 175.182 176.300 0.106 0.000 1.152 186 D CA -0.687 53.384 54.000 0.118 0.000 0.854 186 D CB 2.199 43.123 40.800 0.206 0.000 1.590 186 D HN -0.094 nan 8.370 nan 0.000 0.468 190 G N 2.238 111.029 108.800 -0.016 0.000 2.644 190 G HA2 0.997 4.975 3.960 0.031 0.000 0.307 190 G HA3 0.997 4.975 3.960 0.031 0.000 0.307 190 G C -0.466 174.481 174.900 0.079 0.000 1.250 190 G CA -0.108 44.989 45.100 -0.005 0.000 0.996 190 G HN 1.698 nan 8.290 nan 0.000 0.489 191 S N -1.538 114.181 115.700 0.033 0.000 2.645 191 S HA 0.312 4.801 4.470 0.031 0.000 0.268 191 S C -1.236 173.361 174.600 -0.006 0.000 1.110 191 S CA -0.645 57.599 58.200 0.073 0.000 0.823 191 S CB 1.603 64.951 63.200 0.246 0.000 1.091 191 S HN 0.336 nan 8.310 nan 0.000 0.466 192 D N 0.780 121.189 120.400 0.015 0.000 2.368 192 D HA 0.317 4.976 4.640 0.031 0.000 0.218 192 D C 0.345 176.649 176.300 0.008 0.000 1.112 192 D CA 0.024 54.017 54.000 -0.012 0.000 0.834 192 D CB 0.063 40.857 40.800 -0.010 0.000 0.953 192 D HN 0.454 nan 8.370 nan 0.000 0.505 193 L N 0.838 122.095 121.223 0.057 0.000 2.473 193 L HA 0.114 4.473 4.340 0.031 0.000 0.268 193 L C 0.996 177.900 176.870 0.056 0.000 1.215 193 L CA -0.205 54.682 54.840 0.079 0.000 0.823 193 L CB 0.350 42.498 42.059 0.148 0.000 1.099 193 L HN -0.176 nan 8.230 nan 0.000 0.483 194 E N 1.122 121.352 120.200 0.050 0.000 2.373 194 E HA 0.125 4.493 4.350 0.031 0.000 0.263 194 E C 0.826 177.465 176.600 0.065 0.000 1.073 194 E CA -0.455 55.965 56.400 0.033 0.000 0.894 194 E CB 0.647 30.360 29.700 0.022 0.000 1.008 194 E HN 0.311 nan 8.360 nan 0.000 0.420 195 I N 2.709 123.303 120.570 0.040 0.000 3.810 195 I HA -0.383 3.805 4.170 0.031 0.000 0.148 195 I C 2.008 178.183 176.117 0.097 0.000 0.767 195 I CA 2.377 63.714 61.300 0.061 0.000 0.997 195 I CB -2.016 36.002 38.000 0.030 0.000 0.772 195 I HN 0.803 nan 8.210 nan 0.000 0.298 196 G N -0.710 108.127 108.800 0.061 0.000 2.507 196 G HA2 -0.323 3.656 3.960 0.031 0.000 0.221 196 G HA3 -0.323 3.656 3.960 0.031 0.000 0.221 196 G C 1.624 176.559 174.900 0.058 0.000 1.119 196 G CA 1.224 46.356 45.100 0.054 0.000 0.751 196 G HN 0.639 nan 8.290 nan 0.000 0.574 197 Q N -0.907 118.933 119.800 0.066 0.000 2.046 197 Q HA -0.119 4.240 4.340 0.031 0.000 0.200 197 Q C 2.234 178.284 176.000 0.082 0.000 0.975 197 Q CA 1.579 57.418 55.803 0.061 0.000 0.836 197 Q CB -0.176 28.596 28.738 0.057 0.000 0.896 197 Q HN 0.743 nan 8.270 nan 0.000 0.428 198 H N 0.162 119.244 119.070 0.020 0.000 2.270 198 H HA -0.113 4.462 4.556 0.031 0.000 0.299 198 H C 2.064 177.414 175.328 0.037 0.000 1.077 198 H CA 2.219 58.283 56.048 0.027 0.000 1.294 198 H CB -0.059 29.714 29.762 0.019 0.000 1.371 198 H HN 0.093 nan 8.280 nan 0.000 0.491 199 R N -0.403 120.124 120.500 0.044 0.000 2.196 199 R HA -0.243 4.115 4.340 0.031 0.000 0.244 199 R C 2.335 178.609 176.300 -0.042 0.000 1.121 199 R CA 3.254 59.354 56.100 0.000 0.000 0.930 199 R CB -0.913 29.419 30.300 0.053 0.000 0.890 199 R HN 0.678 nan 8.270 nan 0.000 0.435 200 T N -0.543 114.005 114.554 -0.009 0.000 2.778 200 T HA -0.130 4.239 4.350 0.031 0.000 0.269 200 T C 1.794 176.493 174.700 -0.002 0.000 1.050 200 T CA 1.219 63.320 62.100 0.000 0.000 1.137 200 T CB -0.203 68.672 68.868 0.012 0.000 0.860 200 T HN 0.175 nan 8.240 nan 0.000 0.468 201 K N 0.828 121.209 120.400 -0.032 0.000 2.057 201 K HA 0.103 4.442 4.320 0.031 0.000 0.206 201 K C 2.214 178.837 176.600 0.040 0.000 1.050 201 K CA 0.782 57.078 56.287 0.014 0.000 0.935 201 K CB -0.646 31.847 32.500 -0.011 0.000 0.715 201 K HN 0.358 nan 8.250 nan 0.000 0.439 202 I N 1.640 122.153 120.570 -0.096 0.000 2.264 202 I HA -0.251 3.937 4.170 0.031 0.000 0.248 202 I C 2.336 178.451 176.117 -0.004 0.000 1.111 202 I CA 1.274 62.529 61.300 -0.076 0.000 1.382 202 I CB -0.476 37.447 38.000 -0.129 0.000 1.060 202 I HN 0.169 nan 8.210 nan 0.000 0.418 203 E N 0.790 120.995 120.200 0.008 0.000 2.077 203 E HA -0.264 4.104 4.350 0.031 0.000 0.193 203 E C 2.161 178.806 176.600 0.074 0.000 0.989 203 E CA 1.678 58.097 56.400 0.032 0.000 0.800 203 E CB -0.270 29.446 29.700 0.026 0.000 0.746 203 E HN 0.553 nan 8.360 nan 0.000 0.452 204 E N -0.172 120.101 120.200 0.122 0.000 2.106 204 E HA -0.145 4.224 4.350 0.031 0.000 0.192 204 E C 2.257 179.036 176.600 0.299 0.000 0.984 204 E CA 0.770 57.291 56.400 0.203 0.000 0.806 204 E CB -0.188 29.645 29.700 0.222 0.000 0.750 204 E HN 0.374 nan 8.360 nan 0.000 0.458 205 L N 0.948 122.318 121.223 0.245 0.000 1.994 205 L HA -0.201 4.157 4.340 0.031 0.000 0.208 205 L C 2.927 179.782 176.870 -0.026 0.000 1.071 205 L CA 1.444 56.240 54.840 -0.072 0.000 0.745 205 L CB -0.356 41.495 42.059 -0.346 0.000 0.892 205 L HN 0.158 nan 8.230 nan 0.000 0.431 206 R N -0.673 119.828 120.500 0.002 0.000 2.119 206 R HA -0.245 4.114 4.340 0.031 0.000 0.246 206 R C 2.272 178.611 176.300 0.066 0.000 1.146 206 R CA 1.870 57.979 56.100 0.014 0.000 0.962 206 R CB -0.120 30.190 30.300 0.016 0.000 0.863 206 R HN 0.498 nan 8.270 nan 0.000 0.442 207 Q N -0.536 119.326 119.800 0.103 0.000 2.016 207 Q HA -0.195 4.163 4.340 0.031 0.000 0.200 207 Q C 2.078 178.200 176.000 0.204 0.000 0.978 207 Q CA 1.406 57.283 55.803 0.124 0.000 0.833 207 Q CB -0.736 28.066 28.738 0.106 0.000 0.895 207 Q HN 0.521 nan 8.270 nan 0.000 0.427 208 H N 1.326 120.475 119.070 0.131 0.000 2.289 208 H HA -0.136 4.439 4.556 0.031 0.000 0.294 208 H C 2.125 177.604 175.328 0.250 0.000 1.095 208 H CA 1.772 57.943 56.048 0.205 0.000 1.256 208 H CB -0.425 29.470 29.762 0.221 0.000 1.359 208 H HN 0.145 nan 8.280 nan 0.000 0.487 209 L N -0.314 121.060 121.223 0.253 0.000 2.046 209 L HA -0.183 4.175 4.340 0.031 0.000 0.208 209 L C 2.775 179.776 176.870 0.217 0.000 1.077 209 L CA 0.541 55.472 54.840 0.153 0.000 0.747 209 L CB -0.408 41.653 42.059 0.002 0.000 0.896 209 L HN 0.261 nan 8.230 nan 0.000 0.432 210 L N -0.080 121.242 121.223 0.165 0.000 2.201 210 L HA -0.125 4.234 4.340 0.031 0.000 0.212 210 L C 2.482 179.423 176.870 0.120 0.000 1.105 210 L CA 1.370 56.285 54.840 0.124 0.000 0.775 210 L CB -0.977 41.130 42.059 0.080 0.000 0.913 210 L HN 0.302 nan 8.230 nan 0.000 0.440 211 R N -1.837 118.751 120.500 0.147 0.000 2.357 211 R HA -0.185 4.174 4.340 0.031 0.000 0.202 211 R C 1.156 177.352 176.300 -0.174 0.000 1.047 211 R CA 0.733 56.822 56.100 -0.017 0.000 1.034 211 R CB 0.020 30.297 30.300 -0.040 0.000 0.875 211 R HN 0.373 nan 8.270 nan 0.000 0.473 212 W N -2.174 119.166 121.300 0.066 0.000 2.773 212 W HA 0.263 4.942 4.660 0.031 0.000 0.297 212 W C 1.123 177.662 176.519 0.032 0.000 1.050 212 W CA 0.526 57.900 57.345 0.047 0.000 1.467 212 W CB 1.074 30.559 29.460 0.042 0.000 0.977 212 W HN 0.176 nan 8.180 nan 0.000 0.573 213 G N -0.157 108.777 108.800 0.224 0.000 2.227 213 G HA2 -0.160 3.818 3.960 0.031 0.000 0.168 213 G HA3 -0.160 3.818 3.960 0.031 0.000 0.168 213 G C -0.393 174.592 174.900 0.142 0.000 1.006 213 G CA -0.653 44.538 45.100 0.153 0.000 0.684 213 G HN -0.073 nan 8.290 nan 0.000 0.489 214 L N 3.646 124.962 121.223 0.155 0.000 2.328 214 L HA 0.421 4.780 4.340 0.031 0.000 0.280 214 L C 1.113 178.041 176.870 0.096 0.000 1.111 214 L CA 0.259 55.169 54.840 0.117 0.000 0.909 214 L CB -0.529 41.576 42.059 0.076 0.000 1.277 214 L HN 0.407 nan 8.230 nan 0.000 0.433 215 T N -0.406 114.201 114.554 0.089 0.000 2.856 215 T HA 0.634 5.003 4.350 0.031 0.000 0.292 215 T C 0.348 175.081 174.700 0.056 0.000 0.980 215 T CA -0.526 61.614 62.100 0.066 0.000 1.091 215 T CB 1.341 70.243 68.868 0.058 0.000 0.936 215 T HN 0.451 nan 8.240 nan 0.000 0.503 216 T N 3.851 118.425 114.554 0.034 0.000 2.893 216 T HA 0.584 4.953 4.350 0.031 0.000 0.293 216 T C -2.258 172.430 174.700 -0.020 0.000 1.027 216 T CA -0.949 61.158 62.100 0.010 0.000 0.988 216 T CB 1.325 70.194 68.868 0.002 0.000 1.043 216 T HN 0.514 nan 8.240 nan 0.000 0.461 221 H N 0.302 119.396 119.070 0.040 0.000 3.074 221 H HA 0.337 4.911 4.556 0.031 0.000 0.227 221 H C -0.936 174.429 175.328 0.062 0.000 1.365 221 H CA -0.632 55.445 56.048 0.048 0.000 1.078 221 H CB -0.009 29.781 29.762 0.047 0.000 2.347 221 H HN 0.043 nan 8.280 nan 0.000 0.567 222 Q N 2.339 122.116 119.800 -0.038 0.000 2.269 222 Q HA 0.039 4.398 4.340 0.031 0.000 0.300 222 Q C 0.136 176.184 176.000 0.079 0.000 1.070 222 Q CA 0.633 56.425 55.803 -0.018 0.000 0.957 222 Q CB 1.324 30.065 28.738 0.006 0.000 1.131 222 Q HN 0.527 nan 8.270 nan 0.000 0.377 223 K N 2.160 122.634 120.400 0.123 0.000 2.286 223 K HA 0.048 4.387 4.320 0.031 0.000 0.256 223 K C 0.041 176.797 176.600 0.261 0.000 0.999 223 K CA 0.187 56.621 56.287 0.245 0.000 0.908 223 K CB 0.426 33.112 32.500 0.310 0.000 0.981 223 K HN 0.449 nan 8.250 nan 0.000 0.500 224 E N 0.824 121.161 120.200 0.227 0.000 2.331 224 E HA 0.195 4.564 4.350 0.031 0.000 0.275 224 E C -2.260 173.962 176.600 -0.630 0.000 0.895 224 E CA -2.028 54.333 56.400 -0.065 0.000 0.753 224 E CB 1.653 31.329 29.700 -0.040 0.000 1.216 224 E HN 0.134 nan 8.360 nan 0.000 0.434 225 P HA -0.248 nan 4.420 nan 0.000 0.235 225 P C -2.208 174.614 177.300 -0.796 0.000 1.024 225 P CA 1.792 64.445 63.100 -0.745 0.000 1.059 225 P CB -1.048 30.453 31.700 -0.332 0.000 0.714 226 P HA 0.081 nan 4.420 nan 0.000 0.276 226 P C -0.724 176.472 177.300 -0.172 0.000 1.264 226 P CA 0.550 63.565 63.100 -0.142 0.000 0.769 226 P CB 0.044 31.717 31.700 -0.044 0.000 0.840 227 F N 2.483 122.559 119.950 0.209 0.000 2.450 227 F HA 0.324 4.870 4.527 0.031 0.000 0.332 227 F C 1.110 177.040 175.800 0.216 0.000 1.093 227 F CA -1.172 56.931 58.000 0.173 0.000 1.003 227 F CB 1.282 40.348 39.000 0.111 0.000 1.151 227 F HN 0.107 nan 8.300 nan 0.000 0.474 228 L N 3.221 124.743 121.223 0.499 0.000 2.437 228 L HA 0.075 4.433 4.340 0.031 0.000 0.243 228 L C -0.285 176.876 176.870 0.486 0.000 1.346 228 L CA 0.046 55.122 54.840 0.393 0.000 1.233 228 L CB -0.382 41.864 42.059 0.311 0.000 1.436 228 L HN 0.568 nan 8.230 nan 0.000 0.416 229 W N 5.180 126.587 121.300 0.178 0.000 2.585 229 W HA 0.221 4.899 4.660 0.030 0.000 0.337 229 W C 0.590 177.194 176.519 0.141 0.000 1.226 229 W CA -1.625 55.779 57.345 0.098 0.000 1.463 229 W CB 0.516 30.007 29.460 0.051 0.000 1.458 229 W HN 0.453 nan 8.180 nan 0.000 0.458 230 M N 5.116 124.745 119.600 0.050 0.000 2.252 230 M HA -0.165 4.333 4.480 0.031 0.000 0.560 230 M C 0.994 177.417 176.300 0.205 0.000 1.346 230 M CA 1.782 57.101 55.300 0.032 0.000 0.720 230 M CB -1.223 31.269 32.600 -0.180 0.000 1.846 230 M HN 0.766 nan 8.290 nan 0.000 0.548 231 G N 1.481 110.456 108.800 0.291 0.000 2.454 231 G HA2 -0.298 3.680 3.960 0.031 0.000 0.225 231 G HA3 -0.298 3.680 3.960 0.031 0.000 0.225 231 G C -0.208 174.805 174.900 0.188 0.000 1.138 231 G CA 0.188 45.448 45.100 0.267 0.000 0.667 231 G HN 0.787 nan 8.290 nan 0.000 0.512 232 Y N 1.706 122.073 120.300 0.112 0.000 2.301 232 Y HA 0.604 5.172 4.550 0.030 0.000 0.325 232 Y C 0.664 176.670 175.900 0.176 0.000 1.203 232 Y CA -0.306 57.857 58.100 0.104 0.000 1.255 232 Y CB 1.306 39.829 38.460 0.104 0.000 1.232 232 Y HN 0.247 nan 8.280 nan 0.000 0.501 233 E N 3.077 123.376 120.200 0.165 0.000 2.101 233 E HA 0.317 4.685 4.350 0.031 0.000 0.260 233 E C -1.675 175.061 176.600 0.226 0.000 0.897 233 E CA -0.705 55.795 56.400 0.166 0.000 0.744 233 E CB 0.321 30.026 29.700 0.007 0.000 1.140 233 E HN 0.429 nan 8.360 nan 0.000 0.419 234 L N 4.862 126.307 121.223 0.370 0.000 2.342 234 L HA 0.234 4.593 4.340 0.031 0.000 0.285 234 L C 0.330 177.455 176.870 0.426 0.000 1.095 234 L CA 0.298 55.393 54.840 0.425 0.000 0.843 234 L CB 0.125 42.427 42.059 0.404 0.000 1.201 234 L HN 0.579 nan 8.230 nan 0.000 0.445 235 H N 4.151 123.368 119.070 0.244 0.000 2.584 235 H HA 0.289 4.864 4.556 0.031 0.000 0.299 235 H C -1.315 174.112 175.328 0.165 0.000 1.548 235 H CA -1.598 54.518 56.048 0.113 0.000 1.544 235 H CB 0.586 30.376 29.762 0.046 0.000 1.732 235 H HN 0.367 nan 8.280 nan 0.000 0.813 236 P HA -0.180 nan 4.420 nan 0.000 0.208 236 P C 0.326 177.769 177.300 0.238 0.000 1.189 236 P CA 1.851 65.033 63.100 0.137 0.000 0.931 236 P CB 0.169 31.889 31.700 0.034 0.000 0.783 237 D N -1.268 119.284 120.400 0.253 0.000 2.479 237 D HA 0.137 4.795 4.640 0.031 0.000 0.218 237 D C 0.529 177.012 176.300 0.305 0.000 1.177 237 D CA -0.038 54.166 54.000 0.340 0.000 0.830 237 D CB 0.426 41.313 40.800 0.145 0.000 1.014 237 D HN 0.418 nan 8.370 nan 0.000 0.503 238 K N -0.636 119.866 120.400 0.170 0.000 2.533 238 K HA 0.602 4.941 4.320 0.031 0.000 0.284 238 K C -1.393 175.114 176.600 -0.155 0.000 1.025 238 K CA -1.129 54.983 56.287 -0.291 0.000 0.900 238 K CB 1.590 33.925 32.500 -0.276 0.000 1.519 238 K HN 0.074 nan 8.250 nan 0.000 0.432 239 W N 0.396 121.551 121.300 -0.241 0.000 3.032 239 W HA 0.599 5.277 4.660 0.029 0.000 0.335 239 W C -1.350 175.046 176.519 -0.204 0.000 1.154 239 W CA -0.938 56.309 57.345 -0.164 0.000 1.204 239 W CB 1.416 30.864 29.460 -0.019 0.000 1.416 239 W HN 0.840 nan 8.180 nan 0.000 0.521 240 T N -1.157 113.423 114.554 0.043 0.000 2.930 240 T HA 0.610 4.978 4.350 0.031 0.000 0.290 240 T C -1.112 173.535 174.700 -0.088 0.000 1.052 240 T CA -0.680 61.444 62.100 0.041 0.000 1.017 240 T CB 2.008 70.839 68.868 -0.061 0.000 1.137 240 T HN 0.356 nan 8.240 nan 0.000 0.511 241 V N 3.260 123.077 119.914 -0.163 0.000 2.364 241 V HA 0.277 4.416 4.120 0.031 0.000 0.272 241 V C 0.715 176.703 176.094 -0.177 0.000 1.036 241 V CA -0.790 61.309 62.300 -0.337 0.000 0.880 241 V CB 0.776 32.330 31.823 -0.450 0.000 0.991 241 V HN 1.002 nan 8.190 nan 0.000 0.460 242 Q N 5.516 125.229 119.800 -0.145 0.000 2.388 242 Q HA 0.217 4.576 4.340 0.031 0.000 0.246 242 Q C -2.401 173.556 176.000 -0.073 0.000 1.246 242 Q CA -1.543 54.225 55.803 -0.058 0.000 0.895 242 Q CB -0.344 28.388 28.738 -0.010 0.000 1.510 242 Q HN 0.442 nan 8.270 nan 0.000 0.503 243 P HA -0.084 nan 4.420 nan 0.000 0.253 243 P C -0.823 176.455 177.300 -0.037 0.000 1.159 243 P CA 0.687 63.785 63.100 -0.003 0.000 0.779 243 P CB 0.252 31.963 31.700 0.018 0.000 0.745 244 I N 4.359 124.882 120.570 -0.078 0.000 2.325 244 I HA 0.100 4.289 4.170 0.031 0.000 0.291 244 I C 0.930 177.026 176.117 -0.035 0.000 1.019 244 I CA -0.989 60.268 61.300 -0.071 0.000 1.302 244 I CB 1.037 38.953 38.000 -0.140 0.000 1.401 244 I HN 0.150 nan 8.210 nan 0.000 0.485 245 V N 5.638 125.547 119.914 -0.008 0.000 3.185 245 V HA 0.267 4.406 4.120 0.031 0.000 0.305 245 V C 0.075 176.189 176.094 0.033 0.000 1.090 245 V CA -0.652 61.651 62.300 0.005 0.000 1.107 245 V CB 0.865 32.695 31.823 0.011 0.000 1.061 245 V HN 0.492 nan 8.190 nan 0.000 0.480 246 L N 3.829 125.079 121.223 0.045 0.000 2.270 246 L HA 0.382 4.740 4.340 0.031 0.000 0.286 246 L C -1.905 175.049 176.870 0.140 0.000 1.059 246 L CA -1.618 53.281 54.840 0.099 0.000 0.839 246 L CB 1.213 43.322 42.059 0.083 0.000 1.221 246 L HN 0.587 nan 8.230 nan 0.000 0.431 247 P HA -0.107 nan 4.420 nan 0.000 0.248 247 P C -0.086 177.270 177.300 0.094 0.000 1.254 247 P CA 0.213 63.362 63.100 0.082 0.000 1.252 247 P CB -0.009 31.711 31.700 0.033 0.000 1.465 248 E N 4.007 124.268 120.200 0.102 0.000 2.376 248 E HA 0.082 4.450 4.350 0.031 0.000 0.266 248 E C -0.130 176.446 176.600 -0.040 0.000 1.009 248 E CA -0.101 56.382 56.400 0.138 0.000 0.902 248 E CB 0.406 30.169 29.700 0.105 0.000 0.972 248 E HN 0.233 nan 8.360 nan 0.000 0.439 249 K N 3.561 123.902 120.400 -0.099 0.000 2.544 249 K HA 0.202 4.540 4.320 0.031 0.000 0.282 249 K C -0.981 175.522 176.600 -0.161 0.000 1.020 249 K CA -0.737 55.385 56.287 -0.274 0.000 0.830 249 K CB 0.666 32.805 32.500 -0.601 0.000 1.521 249 K HN 0.416 nan 8.250 nan 0.000 0.376 250 D N 0.094 120.377 120.400 -0.195 0.000 2.673 250 D HA 0.226 4.885 4.640 0.031 0.000 0.278 250 D C -1.180 175.078 176.300 -0.071 0.000 1.393 250 D CA 0.164 54.146 54.000 -0.029 0.000 0.805 250 D CB 0.515 41.327 40.800 0.019 0.000 1.110 250 D HN 0.317 nan 8.370 nan 0.000 0.476 251 S N 0.417 115.948 115.700 -0.280 0.000 2.496 251 S HA 0.248 4.736 4.470 0.031 0.000 0.221 251 S C -1.298 173.129 174.600 -0.289 0.000 1.260 251 S CA -0.610 57.486 58.200 -0.174 0.000 1.181 251 S CB 0.122 63.233 63.200 -0.148 0.000 1.136 251 S HN 0.130 nan 8.310 nan 0.000 0.467 252 W N 2.517 123.820 121.300 0.004 0.000 2.311 252 W HA 0.397 5.077 4.660 0.033 0.000 0.317 252 W C 0.891 177.414 176.519 0.007 0.000 1.065 252 W CA -0.400 56.949 57.345 0.006 0.000 1.364 252 W CB 0.686 30.149 29.460 0.006 0.000 1.233 252 W HN 0.289 nan 8.180 nan 0.000 0.409 253 T N 1.459 116.122 114.554 0.183 0.000 2.754 253 T HA 0.022 4.391 4.350 0.031 0.000 0.286 253 T C 1.367 176.158 174.700 0.152 0.000 0.997 253 T CA -0.495 61.678 62.100 0.122 0.000 0.982 253 T CB 1.356 70.262 68.868 0.064 0.000 1.027 253 T HN 0.194 nan 8.240 nan 0.000 0.529 254 V N 1.886 121.859 119.914 0.099 0.000 2.244 254 V HA -0.176 3.962 4.120 0.031 0.000 0.244 254 V C 2.265 178.413 176.094 0.091 0.000 1.042 254 V CA 1.949 64.300 62.300 0.085 0.000 1.006 254 V CB -1.014 30.843 31.823 0.056 0.000 0.641 254 V HN 0.779 nan 8.190 nan 0.000 0.446 255 N N 0.579 119.324 118.700 0.076 0.000 2.073 255 N HA -0.266 4.492 4.740 0.031 0.000 0.199 255 N C 1.433 177.006 175.510 0.104 0.000 1.023 255 N CA 2.038 55.132 53.050 0.072 0.000 0.880 255 N CB -0.347 38.175 38.487 0.057 0.000 1.052 255 N HN 0.546 nan 8.380 nan 0.000 0.449 256 D N 0.528 121.014 120.400 0.144 0.000 2.117 256 D HA -0.110 4.548 4.640 0.031 0.000 0.197 256 D C 1.857 178.337 176.300 0.299 0.000 0.987 256 D CA 0.923 55.064 54.000 0.236 0.000 0.829 256 D CB -0.340 40.628 40.800 0.280 0.000 0.961 256 D HN 0.428 nan 8.370 nan 0.000 0.460 257 I N 0.517 121.228 120.570 0.235 0.000 2.676 257 I HA -0.175 4.014 4.170 0.031 0.000 0.259 257 I C 2.301 178.451 176.117 0.054 0.000 1.194 257 I CA 0.650 62.008 61.300 0.097 0.000 1.473 257 I CB -0.199 37.817 38.000 0.027 0.000 1.096 257 I HN -0.024 nan 8.210 nan 0.000 0.443 258 Q N 1.223 121.069 119.800 0.076 0.000 2.008 258 Q HA -0.133 4.226 4.340 0.031 0.000 0.196 258 Q C 2.166 178.207 176.000 0.068 0.000 0.973 258 Q CA 1.160 56.996 55.803 0.055 0.000 0.826 258 Q CB -0.040 28.728 28.738 0.051 0.000 0.894 258 Q HN 0.391 nan 8.270 nan 0.000 0.439 259 K N 0.664 121.117 120.400 0.089 0.000 2.127 259 K HA -0.219 4.119 4.320 0.031 0.000 0.208 259 K C 2.067 178.736 176.600 0.115 0.000 1.047 259 K CA 1.211 57.558 56.287 0.100 0.000 0.927 259 K CB -0.296 32.269 32.500 0.108 0.000 0.716 259 K HN 0.072 nan 8.250 nan 0.000 0.450 260 L N 0.894 122.191 121.223 0.123 0.000 2.017 260 L HA -0.155 4.203 4.340 0.031 0.000 0.208 260 L C 1.997 178.902 176.870 0.059 0.000 1.073 260 L CA 1.555 56.456 54.840 0.101 0.000 0.745 260 L CB -0.331 41.761 42.059 0.056 0.000 0.894 260 L HN -0.081 nan 8.230 nan 0.000 0.432 261 V N 0.246 120.183 119.914 0.038 0.000 2.594 261 V HA -0.164 3.974 4.120 0.031 0.000 0.253 261 V C 2.583 178.718 176.094 0.069 0.000 1.069 261 V CA 1.492 63.812 62.300 0.033 0.000 1.082 261 V CB -1.613 30.221 31.823 0.018 0.000 0.680 261 V HN 0.647 nan 8.190 nan 0.000 0.469 262 G N -0.136 108.715 108.800 0.084 0.000 2.453 262 G HA2 -0.242 3.737 3.960 0.031 0.000 0.215 262 G HA3 -0.242 3.737 3.960 0.031 0.000 0.215 262 G C 1.669 176.676 174.900 0.179 0.000 1.201 262 G CA 0.781 45.943 45.100 0.105 0.000 0.784 262 G HN 0.443 nan 8.290 nan 0.000 0.545 263 K N -0.556 119.965 120.400 0.201 0.000 2.148 263 K HA 0.079 4.418 4.320 0.031 0.000 0.204 263 K C 2.427 179.150 176.600 0.205 0.000 1.050 263 K CA 0.221 56.671 56.287 0.272 0.000 0.942 263 K CB -0.190 32.429 32.500 0.197 0.000 0.724 263 K HN 0.113 nan 8.250 nan 0.000 0.446 264 L N 1.649 122.951 121.223 0.131 0.000 2.012 264 L HA -0.198 4.160 4.340 0.031 0.000 0.210 264 L C 1.898 178.842 176.870 0.123 0.000 1.073 264 L CA 1.741 56.636 54.840 0.090 0.000 0.748 264 L CB -1.171 40.914 42.059 0.042 0.000 0.891 264 L HN 0.189 nan 8.230 nan 0.000 0.431 265 N N -1.369 117.415 118.700 0.140 0.000 2.142 265 N HA -0.245 4.513 4.740 0.031 0.000 0.186 265 N C 1.686 177.334 175.510 0.229 0.000 1.023 265 N CA 0.929 54.066 53.050 0.145 0.000 0.852 265 N CB -0.315 38.238 38.487 0.110 0.000 0.998 265 N HN 0.389 nan 8.380 nan 0.000 0.424 266 W N 1.848 123.172 121.300 0.039 0.000 2.321 266 W HA -0.097 4.581 4.660 0.030 0.000 0.306 266 W C 2.006 178.554 176.519 0.048 0.000 1.217 266 W CA 1.925 59.293 57.345 0.038 0.000 1.257 266 W CB -1.092 28.390 29.460 0.036 0.000 1.145 266 W HN 0.137 nan 8.180 nan 0.000 0.509 267 A N 0.596 123.563 122.820 0.244 0.000 1.873 267 A HA -0.200 4.139 4.320 0.031 0.000 0.215 267 A C 2.209 179.893 177.584 0.167 0.000 1.186 267 A CA 3.004 55.127 52.037 0.142 0.000 0.616 267 A CB -1.451 17.649 19.000 0.167 0.000 0.823 267 A HN 0.402 nan 8.150 nan 0.000 0.442 268 S N -0.153 115.636 115.700 0.148 0.000 2.444 268 S HA -0.311 4.178 4.470 0.031 0.000 0.244 268 S C 1.787 176.438 174.600 0.084 0.000 1.025 268 S CA 1.614 59.880 58.200 0.110 0.000 0.995 268 S CB -0.564 62.688 63.200 0.088 0.000 0.781 268 S HN 0.643 nan 8.310 nan 0.000 0.496 269 Q N 1.371 121.224 119.800 0.089 0.000 1.916 269 Q HA 0.009 4.367 4.340 0.031 0.000 0.203 269 Q C 2.395 178.376 176.000 -0.031 0.000 0.983 269 Q CA 1.608 57.431 55.803 0.033 0.000 0.846 269 Q CB -0.619 28.174 28.738 0.092 0.000 0.909 269 Q HN 0.787 nan 8.270 nan 0.000 0.427 270 I N -2.834 117.695 120.570 -0.068 0.000 3.111 270 I HA -0.055 4.134 4.170 0.031 0.000 0.272 270 I C 0.148 176.131 176.117 -0.223 0.000 1.268 270 I CA 0.376 61.577 61.300 -0.165 0.000 1.467 270 I CB -0.673 37.174 38.000 -0.254 0.000 1.087 270 I HN -0.050 nan 8.210 nan 0.000 0.467 271 Y N 4.106 124.388 120.300 -0.030 0.000 2.712 271 Y HA 0.507 5.074 4.550 0.029 0.000 0.328 271 Y C -2.457 173.422 175.900 -0.035 0.000 0.995 271 Y CA -3.633 54.441 58.100 -0.044 0.000 1.283 271 Y CB 0.677 39.100 38.460 -0.060 0.000 1.092 271 Y HN 0.016 nan 8.280 nan 0.000 0.519 272 P HA 0.320 nan 4.420 nan 0.000 0.280 272 P C 0.676 178.001 177.300 0.041 0.000 1.300 272 P CA 0.410 63.541 63.100 0.052 0.000 0.785 272 P CB 1.445 33.157 31.700 0.020 0.000 0.874 273 G N 3.892 112.709 108.800 0.029 0.000 3.468 273 G HA2 -0.106 3.873 3.960 0.031 0.000 0.219 273 G HA3 -0.106 3.873 3.960 0.031 0.000 0.219 273 G C 0.061 174.957 174.900 -0.007 0.000 0.968 273 G CA -0.440 44.661 45.100 0.002 0.000 0.851 273 G HN 0.381 nan 8.290 nan 0.000 0.524 274 I N 1.804 122.381 120.570 0.010 0.000 2.710 274 I HA 0.284 4.472 4.170 0.031 0.000 0.286 274 I C 0.364 176.481 176.117 0.001 0.000 1.181 274 I CA 0.832 62.132 61.300 0.001 0.000 1.430 274 I CB 0.551 38.570 38.000 0.031 0.000 1.367 274 I HN 0.106 nan 8.210 nan 0.000 0.577 275 K N 4.416 124.808 120.400 -0.014 0.000 2.422 275 K HA 0.586 4.925 4.320 0.031 0.000 0.251 275 K C -0.257 176.331 176.600 -0.021 0.000 0.933 275 K CA -0.575 55.703 56.287 -0.014 0.000 0.798 275 K CB 2.777 35.264 32.500 -0.022 0.000 1.238 275 K HN 0.378 nan 8.250 nan 0.000 0.428 276 V N -0.121 119.783 119.914 -0.016 0.000 3.261 276 V HA 0.147 4.286 4.120 0.031 0.000 0.330 276 V C 1.418 177.497 176.094 -0.026 0.000 1.461 276 V CA -0.462 61.823 62.300 -0.025 0.000 1.127 276 V CB 0.267 32.083 31.823 -0.011 0.000 1.044 276 V HN 0.736 nan 8.190 nan 0.000 0.499 277 R N 1.513 122.000 120.500 -0.022 0.000 2.097 277 R HA -0.178 4.181 4.340 0.031 0.000 0.236 277 R C 2.179 178.462 176.300 -0.028 0.000 1.135 277 R CA 2.460 58.548 56.100 -0.020 0.000 0.934 277 R CB -0.121 30.168 30.300 -0.017 0.000 0.846 277 R HN 0.510 nan 8.270 nan 0.000 0.431 278 Q N 0.198 119.976 119.800 -0.038 0.000 2.297 278 Q HA -0.005 4.353 4.340 0.031 0.000 0.204 278 Q C 1.024 176.985 176.000 -0.066 0.000 0.962 278 Q CA 0.613 56.388 55.803 -0.047 0.000 0.879 278 Q CB -0.075 28.633 28.738 -0.050 0.000 0.947 278 Q HN 0.402 nan 8.270 nan 0.000 0.462 282 L N 2.122 123.327 121.223 -0.031 0.000 2.351 282 L HA -0.123 4.236 4.340 0.031 0.000 0.220 282 L C 1.978 178.843 176.870 -0.007 0.000 1.127 282 L CA 1.306 56.131 54.840 -0.026 0.000 0.786 282 L CB -0.353 41.676 42.059 -0.051 0.000 0.914 282 L HN 0.193 nan 8.230 nan 0.000 0.443 283 L N -0.962 120.258 121.223 -0.006 0.000 2.313 283 L HA -0.029 4.329 4.340 0.031 0.000 0.214 283 L C 1.099 177.973 176.870 0.007 0.000 1.119 283 L CA 0.018 54.861 54.840 0.005 0.000 0.809 283 L CB -0.291 41.771 42.059 0.005 0.000 0.933 283 L HN 0.154 nan 8.230 nan 0.000 0.449 284 R N 0.682 121.184 120.500 0.004 0.000 2.494 284 R HA 0.010 4.369 4.340 0.031 0.000 0.291 284 R C 1.365 177.671 176.300 0.009 0.000 0.953 284 R CA 0.745 56.849 56.100 0.006 0.000 1.098 284 R CB -0.239 30.063 30.300 0.003 0.000 0.911 284 R HN 0.359 nan 8.270 nan 0.000 0.407 285 G N 1.968 110.774 108.800 0.010 0.000 2.270 285 G HA2 -0.408 3.570 3.960 0.031 0.000 0.268 285 G HA3 -0.408 3.570 3.960 0.031 0.000 0.268 285 G C 0.394 175.302 174.900 0.013 0.000 0.982 285 G CA 0.811 45.917 45.100 0.011 0.000 0.628 285 G HN 0.839 nan 8.290 nan 0.000 0.544 286 T N -0.594 113.969 114.554 0.015 0.000 2.828 286 T HA 0.200 4.568 4.350 0.031 0.000 0.282 286 T C 1.122 175.832 174.700 0.017 0.000 1.031 286 T CA 1.266 63.377 62.100 0.018 0.000 1.136 286 T CB 0.683 69.564 68.868 0.021 0.000 1.057 286 T HN 1.103 nan 8.240 nan 0.000 0.499 287 K N 0.765 121.176 120.400 0.018 0.000 2.373 287 K HA 0.622 4.961 4.320 0.031 0.000 0.202 287 K C 0.191 176.801 176.600 0.017 0.000 1.025 287 K CA -0.371 55.926 56.287 0.016 0.000 1.115 287 K CB 0.540 33.049 32.500 0.015 0.000 0.858 287 K HN 0.922 nan 8.250 nan 0.000 0.525 288 A N 0.321 123.153 122.820 0.020 0.000 2.574 288 A HA 0.215 4.554 4.320 0.031 0.000 0.298 288 A C -0.165 177.434 177.584 0.025 0.000 0.987 288 A CA -0.799 51.250 52.037 0.020 0.000 0.678 288 A CB 0.164 19.175 19.000 0.018 0.000 1.296 288 A HN -0.015 nan 8.150 nan 0.000 0.420 289 L N 0.993 122.231 121.223 0.025 0.000 2.046 289 L HA -0.089 4.270 4.340 0.031 0.000 0.208 289 L C 2.788 179.679 176.870 0.034 0.000 1.077 289 L CA 3.040 57.898 54.840 0.030 0.000 0.747 289 L CB -1.769 40.306 42.059 0.026 0.000 0.896 289 L HN 1.099 nan 8.230 nan 0.000 0.432 290 T N -3.067 111.503 114.554 0.027 0.000 3.113 290 T HA -0.088 4.281 4.350 0.031 0.000 0.263 290 T C 0.845 175.563 174.700 0.031 0.000 1.143 290 T CA -0.221 61.895 62.100 0.026 0.000 1.090 290 T CB -0.315 68.563 68.868 0.017 0.000 0.922 290 T HN 0.322 nan 8.240 nan 0.000 0.521 291 E N 1.082 121.302 120.200 0.034 0.000 2.481 291 E HA 0.128 4.497 4.350 0.031 0.000 0.263 291 E C -1.009 175.622 176.600 0.051 0.000 0.992 291 E CA -0.220 56.202 56.400 0.037 0.000 0.938 291 E CB 0.533 30.254 29.700 0.035 0.000 0.933 291 E HN 0.112 nan 8.360 nan 0.000 0.453 292 V N 6.735 126.679 119.914 0.050 0.000 2.318 292 V HA 0.175 4.314 4.120 0.031 0.000 0.271 292 V C -0.176 175.964 176.094 0.077 0.000 1.030 292 V CA -0.650 61.692 62.300 0.069 0.000 0.844 292 V CB 0.846 32.701 31.823 0.052 0.000 1.015 292 V HN 0.531 nan 8.190 nan 0.000 0.460 293 I N 8.186 128.817 120.570 0.102 0.000 2.304 293 I HA 0.369 4.557 4.170 0.031 0.000 0.291 293 I C -2.029 174.150 176.117 0.103 0.000 1.018 293 I CA -2.961 58.389 61.300 0.083 0.000 1.260 293 I CB 1.392 39.431 38.000 0.064 0.000 1.390 293 I HN 0.374 nan 8.210 nan 0.000 0.475 294 P HA 0.207 nan 4.420 nan 0.000 0.276 294 P C -0.375 176.951 177.300 0.044 0.000 1.243 294 P CA -0.333 62.814 63.100 0.078 0.000 0.768 294 P CB 0.820 32.552 31.700 0.054 0.000 0.856 295 L N 2.787 124.032 121.223 0.037 0.000 2.456 295 L HA 0.142 4.500 4.340 0.031 0.000 0.272 295 L C 1.805 178.661 176.870 -0.024 0.000 1.189 295 L CA -0.069 54.746 54.840 -0.042 0.000 0.846 295 L CB -0.062 41.929 42.059 -0.113 0.000 1.111 295 L HN 0.454 nan 8.230 nan 0.000 0.475 296 T N -1.191 113.340 114.554 -0.039 0.000 2.729 296 T HA 0.040 4.409 4.350 0.031 0.000 0.298 296 T C 1.016 175.700 174.700 -0.027 0.000 1.013 296 T CA 0.008 62.093 62.100 -0.025 0.000 0.957 296 T CB 1.251 70.103 68.868 -0.027 0.000 1.130 296 T HN 0.776 nan 8.240 nan 0.000 0.526 297 E N 0.257 120.445 120.200 -0.019 0.000 2.031 297 E HA -0.179 4.189 4.350 0.031 0.000 0.193 297 E C 1.911 178.493 176.600 -0.029 0.000 0.994 297 E CA 1.572 57.961 56.400 -0.018 0.000 0.800 297 E CB -0.334 29.358 29.700 -0.013 0.000 0.752 297 E HN 0.795 nan 8.360 nan 0.000 0.447 298 E N 0.584 120.766 120.200 -0.031 0.000 2.209 298 E HA -0.170 4.199 4.350 0.031 0.000 0.196 298 E C 1.774 178.342 176.600 -0.054 0.000 0.993 298 E CA 1.202 57.579 56.400 -0.037 0.000 0.819 298 E CB -0.328 29.353 29.700 -0.033 0.000 0.745 298 E HN 0.453 nan 8.360 nan 0.000 0.477 299 A N 1.276 124.056 122.820 -0.066 0.000 1.855 299 A HA -0.191 4.147 4.320 0.031 0.000 0.215 299 A C 1.974 179.491 177.584 -0.112 0.000 1.191 299 A CA 1.274 53.248 52.037 -0.104 0.000 0.613 299 A CB -0.322 18.603 19.000 -0.125 0.000 0.829 299 A HN 0.064 nan 8.150 nan 0.000 0.442 300 E N -0.361 119.791 120.200 -0.081 0.000 2.118 300 E HA -0.209 4.159 4.350 0.031 0.000 0.195 300 E C 1.957 178.528 176.600 -0.048 0.000 0.992 300 E CA 1.395 57.761 56.400 -0.057 0.000 0.804 300 E CB -0.518 29.169 29.700 -0.022 0.000 0.741 300 E HN 0.564 nan 8.360 nan 0.000 0.458 301 L N 1.241 122.437 121.223 -0.046 0.000 1.993 301 L HA -0.107 4.251 4.340 0.031 0.000 0.206 301 L C 2.411 179.251 176.870 -0.051 0.000 1.074 301 L CA 2.024 56.840 54.840 -0.041 0.000 0.746 301 L CB -0.585 41.453 42.059 -0.035 0.000 0.896 301 L HN 0.031 nan 8.230 nan 0.000 0.435 302 E N -0.287 119.878 120.200 -0.059 0.000 2.026 302 E HA -0.295 4.073 4.350 0.031 0.000 0.206 302 E C 2.220 178.775 176.600 -0.075 0.000 1.028 302 E CA 2.114 58.476 56.400 -0.064 0.000 0.845 302 E CB -0.574 29.085 29.700 -0.069 0.000 0.772 302 E HN 0.477 nan 8.360 nan 0.000 0.462 303 L N 0.428 121.591 121.223 -0.100 0.000 2.211 303 L HA -0.230 4.129 4.340 0.031 0.000 0.216 303 L C 2.023 178.849 176.870 -0.073 0.000 1.092 303 L CA 2.392 57.163 54.840 -0.115 0.000 0.767 303 L CB -1.128 40.817 42.059 -0.190 0.000 0.894 303 L HN 0.318 nan 8.230 nan 0.000 0.437 304 A N -0.445 122.341 122.820 -0.057 0.000 1.887 304 A HA -0.148 4.191 4.320 0.031 0.000 0.212 304 A C 2.162 179.716 177.584 -0.050 0.000 1.198 304 A CA 0.814 52.827 52.037 -0.039 0.000 0.628 304 A CB -0.546 18.437 19.000 -0.028 0.000 0.847 304 A HN 0.531 nan 8.150 nan 0.000 0.449 305 E N 0.019 120.186 120.200 -0.054 0.000 2.401 305 E HA -0.190 4.179 4.350 0.031 0.000 0.199 305 E C 0.973 177.526 176.600 -0.079 0.000 1.023 305 E CA 0.956 57.320 56.400 -0.060 0.000 0.859 305 E CB -0.062 29.605 29.700 -0.054 0.000 0.780 305 E HN 0.516 nan 8.360 nan 0.000 0.523 306 N N 0.127 118.778 118.700 -0.081 0.000 2.395 306 N HA 0.014 4.773 4.740 0.031 0.000 0.175 306 N C 1.265 176.704 175.510 -0.119 0.000 1.029 306 N CA 0.388 53.379 53.050 -0.100 0.000 0.897 306 N CB 0.076 38.515 38.487 -0.081 0.000 0.991 306 N HN 0.108 nan 8.380 nan 0.000 0.441 307 R N 0.461 120.908 120.500 -0.088 0.000 2.189 307 R HA 0.053 4.412 4.340 0.031 0.000 0.218 307 R C 1.101 177.336 176.300 -0.108 0.000 1.074 307 R CA 0.679 56.730 56.100 -0.081 0.000 0.991 307 R CB 0.163 30.438 30.300 -0.040 0.000 0.883 307 R HN 0.234 nan 8.270 nan 0.000 0.457 308 E N 0.562 120.694 120.200 -0.112 0.000 2.076 308 E HA -0.076 4.293 4.350 0.031 0.000 0.190 308 E C 2.063 178.557 176.600 -0.177 0.000 0.979 308 E CA 0.681 57.010 56.400 -0.118 0.000 0.807 308 E CB 0.104 29.749 29.700 -0.091 0.000 0.761 308 E HN 0.179 nan 8.360 nan 0.000 0.454 309 I N 1.357 121.791 120.570 -0.226 0.000 2.113 309 I HA -0.248 3.941 4.170 0.031 0.000 0.238 309 I C 2.679 178.425 176.117 -0.618 0.000 1.070 309 I CA 0.958 62.046 61.300 -0.352 0.000 1.332 309 I CB -1.347 36.449 38.000 -0.340 0.000 1.044 309 I HN 0.115 nan 8.210 nan 0.000 0.402 310 L N 0.456 121.311 121.223 -0.614 0.000 2.129 310 L HA -0.266 4.092 4.340 0.031 0.000 0.212 310 L C 2.687 179.348 176.870 -0.350 0.000 1.087 310 L CA 1.473 55.925 54.840 -0.648 0.000 0.757 310 L CB -0.252 41.621 42.059 -0.311 0.000 0.896 310 L HN 0.295 nan 8.230 nan 0.000 0.434 311 K N -0.295 119.967 120.400 -0.230 0.000 1.987 311 K HA -0.172 4.167 4.320 0.031 0.000 0.216 311 K C 0.785 177.319 176.600 -0.110 0.000 1.051 311 K CA 0.712 56.923 56.287 -0.126 0.000 0.942 311 K CB -0.248 32.193 32.500 -0.098 0.000 0.722 311 K HN 0.176 nan 8.250 nan 0.000 0.444 312 E N 1.900 122.016 120.200 -0.140 0.000 2.829 312 E HA -0.102 4.266 4.350 0.031 0.000 0.264 312 E C -2.318 174.288 176.600 0.009 0.000 0.922 312 E CA -0.315 56.034 56.400 -0.085 0.000 0.960 312 E CB 0.434 30.069 29.700 -0.108 0.000 0.918 312 E HN 0.130 nan 8.360 nan 0.000 0.497 313 P HA 0.211 nan 4.420 nan 0.000 0.299 313 P C -0.844 176.303 177.300 -0.255 0.000 1.323 313 P CA -0.588 62.469 63.100 -0.072 0.000 0.896 313 P CB 1.416 33.058 31.700 -0.097 0.000 1.081 314 V N 0.725 120.480 119.914 -0.265 0.000 2.540 314 V HA 0.592 4.731 4.120 0.031 0.000 0.302 314 V C -0.449 175.430 176.094 -0.358 0.000 1.035 314 V CA -0.618 61.481 62.300 -0.335 0.000 0.873 314 V CB 1.361 33.075 31.823 -0.182 0.000 0.992 314 V HN 0.529 nan 8.190 nan 0.000 0.428 315 H N 2.663 121.598 119.070 -0.225 0.000 2.567 315 H HA 0.908 5.483 4.556 0.032 0.000 0.345 315 H C 0.325 175.088 175.328 -0.942 0.000 1.169 315 H CA -0.062 55.688 56.048 -0.495 0.000 1.227 315 H CB 2.278 31.824 29.762 -0.359 0.000 1.607 315 H HN 1.126 nan 8.280 nan 0.000 0.534 316 G N -0.147 107.597 108.800 -1.759 0.000 2.694 316 G HA2 0.519 4.498 3.960 0.031 0.000 0.290 316 G HA3 0.519 4.498 3.960 0.031 0.000 0.290 316 G C -0.367 173.676 174.900 -1.428 0.000 1.386 316 G CA -0.277 43.630 45.100 -1.988 0.000 0.872 316 G HN 0.578 nan 8.290 nan 0.000 0.475 317 V N -2.077 117.463 119.914 -0.624 0.000 3.420 317 V HA 0.884 5.023 4.120 0.031 0.000 0.295 317 V C -0.705 175.328 176.094 -0.102 0.000 1.201 317 V CA -1.136 60.962 62.300 -0.336 0.000 0.995 317 V CB 1.243 33.025 31.823 -0.068 0.000 1.244 317 V HN 0.646 nan 8.190 nan 0.000 0.466 318 Y N -1.438 118.997 120.300 0.225 0.000 2.659 318 Y HA 0.485 5.054 4.550 0.032 0.000 0.333 318 Y C -0.326 175.801 175.900 0.379 0.000 1.064 318 Y CA -1.090 57.219 58.100 0.349 0.000 1.141 318 Y CB 1.381 40.002 38.460 0.267 0.000 1.316 318 Y HN 0.728 nan 8.280 nan 0.000 0.509 319 Y N 1.807 122.406 120.300 0.499 0.000 2.465 319 Y HA 0.150 4.718 4.550 0.031 0.000 0.331 319 Y C -0.433 175.596 175.900 0.216 0.000 1.102 319 Y CA -0.310 58.001 58.100 0.352 0.000 1.358 319 Y CB 0.476 39.238 38.460 0.502 0.000 1.213 319 Y HN 0.640 nan 8.280 nan 0.000 0.525 320 D N 8.488 128.837 120.400 -0.084 0.000 2.464 320 D HA 0.310 4.968 4.640 0.031 0.000 0.243 320 D C -2.239 173.712 176.300 -0.582 0.000 1.104 320 D CA -2.406 51.453 54.000 -0.235 0.000 0.883 320 D CB 1.764 42.524 40.800 -0.067 0.000 1.050 320 D HN 0.234 nan 8.370 nan 0.000 0.524 321 P HA -0.206 nan 4.420 nan 0.000 0.218 321 P C 1.374 178.497 177.300 -0.295 0.000 1.146 321 P CA 0.795 63.486 63.100 -0.681 0.000 0.820 321 P CB 0.252 31.727 31.700 -0.376 0.000 0.778 322 S N -1.436 114.142 115.700 -0.204 0.000 2.402 322 S HA -0.132 4.356 4.470 0.031 0.000 0.233 322 S C 0.718 175.265 174.600 -0.089 0.000 1.030 322 S CA 1.297 59.430 58.200 -0.112 0.000 1.003 322 S CB -0.477 62.674 63.200 -0.081 0.000 0.813 322 S HN 0.138 nan 8.310 nan 0.000 0.477 323 K N 1.790 122.131 120.400 -0.098 0.000 2.270 323 K HA 0.297 4.636 4.320 0.031 0.000 0.255 323 K C -0.769 175.801 176.600 -0.050 0.000 0.936 323 K CA -0.855 55.394 56.287 -0.064 0.000 0.809 323 K CB 1.292 33.763 32.500 -0.048 0.000 1.131 323 K HN 0.254 nan 8.250 nan 0.000 0.427 324 D N 1.619 121.986 120.400 -0.055 0.000 2.369 324 D HA 0.049 4.707 4.640 0.031 0.000 0.241 324 D C -0.093 176.127 176.300 -0.134 0.000 1.271 324 D CA -0.231 53.731 54.000 -0.063 0.000 0.942 324 D CB 0.524 41.273 40.800 -0.084 0.000 1.129 324 D HN 0.248 nan 8.370 nan 0.000 0.476 325 L N -0.493 120.593 121.223 -0.228 0.000 2.334 325 L HA 0.481 4.839 4.340 0.031 0.000 0.277 325 L C -0.112 176.471 176.870 -0.478 0.000 1.075 325 L CA -0.706 53.877 54.840 -0.428 0.000 0.804 325 L CB 0.739 42.434 42.059 -0.607 0.000 1.174 325 L HN 0.297 nan 8.230 nan 0.000 0.438 326 I N 2.267 122.458 120.570 -0.631 0.000 2.607 326 I HA 0.503 4.692 4.170 0.031 0.000 0.290 326 I C -0.703 174.990 176.117 -0.707 0.000 1.129 326 I CA -0.466 60.404 61.300 -0.717 0.000 1.042 326 I CB 2.208 39.690 38.000 -0.863 0.000 1.242 326 I HN 0.600 nan 8.210 nan 0.000 0.421 327 A N 5.385 127.872 122.820 -0.555 0.000 2.343 327 A HA 0.709 5.048 4.320 0.031 0.000 0.316 327 A C -0.931 176.659 177.584 0.010 0.000 1.104 327 A CA -0.473 51.406 52.037 -0.263 0.000 0.768 327 A CB 1.622 20.399 19.000 -0.372 0.000 1.213 327 A HN 0.748 nan 8.150 nan 0.000 0.456 328 E N 2.537 122.866 120.200 0.215 0.000 2.222 328 E HA 0.697 5.065 4.350 0.031 0.000 0.267 328 E C -1.266 175.510 176.600 0.293 0.000 0.884 328 E CA -0.472 56.091 56.400 0.271 0.000 0.764 328 E CB 1.248 31.128 29.700 0.300 0.000 1.169 328 E HN 0.645 nan 8.360 nan 0.000 0.413 329 I N 2.329 123.063 120.570 0.274 0.000 3.108 329 I HA 0.432 4.620 4.170 0.031 0.000 0.312 329 I C -0.550 175.733 176.117 0.276 0.000 1.095 329 I CA -0.989 60.486 61.300 0.292 0.000 1.000 329 I CB 1.985 40.143 38.000 0.264 0.000 1.229 329 I HN 0.502 nan 8.210 nan 0.000 0.454 330 Q N 2.036 122.027 119.800 0.318 0.000 2.522 330 Q HA 0.372 4.731 4.340 0.031 0.000 0.285 330 Q C -1.685 174.418 176.000 0.172 0.000 0.982 330 Q CA -1.108 54.842 55.803 0.245 0.000 0.805 330 Q CB 2.511 31.335 28.738 0.144 0.000 1.457 330 Q HN 0.593 nan 8.270 nan 0.000 0.394 331 K N 1.262 121.627 120.400 -0.057 0.000 2.264 331 K HA 0.153 4.492 4.320 0.031 0.000 0.277 331 K C 0.560 176.987 176.600 -0.287 0.000 1.067 331 K CA 0.003 56.001 56.287 -0.482 0.000 0.900 331 K CB 0.936 33.040 32.500 -0.659 0.000 1.124 331 K HN 0.665 nan 8.250 nan 0.000 0.469 332 Q N 2.346 121.981 119.800 -0.274 0.000 2.435 332 Q HA 0.047 4.406 4.340 0.031 0.000 0.207 332 Q C -0.010 175.894 176.000 -0.159 0.000 0.956 332 Q CA 0.632 56.344 55.803 -0.152 0.000 0.917 332 Q CB 0.395 29.075 28.738 -0.097 0.000 0.997 332 Q HN 0.913 nan 8.270 nan 0.000 0.497 333 G N 0.268 108.917 108.800 -0.252 0.000 2.316 333 G HA2 0.031 4.010 3.960 0.031 0.000 0.296 333 G HA3 0.031 4.010 3.960 0.031 0.000 0.296 333 G C -1.643 173.101 174.900 -0.260 0.000 1.399 333 G CA -0.854 44.140 45.100 -0.177 0.000 0.833 333 G HN 0.266 nan 8.290 nan 0.000 0.565 334 Q N -0.312 119.409 119.800 -0.132 0.000 2.262 334 Q HA 0.415 4.773 4.340 0.031 0.000 0.298 334 Q C 0.994 176.892 176.000 -0.171 0.000 1.083 334 Q CA 0.821 56.541 55.803 -0.137 0.000 0.962 334 Q CB 0.509 29.232 28.738 -0.026 0.000 1.104 334 Q HN 2.480 nan 8.270 nan 0.000 0.376 335 G N 2.660 111.338 108.800 -0.203 0.000 2.350 335 G HA2 -0.320 3.659 3.960 0.031 0.000 0.298 335 G HA3 -0.320 3.659 3.960 0.031 0.000 0.298 335 G C -0.509 174.309 174.900 -0.137 0.000 1.037 335 G CA 0.527 45.635 45.100 0.013 0.000 1.074 335 G HN 0.734 nan 8.290 nan 0.000 0.511 336 Q N -1.151 118.273 119.800 -0.626 0.000 2.309 336 Q HA 0.502 4.861 4.340 0.031 0.000 0.254 336 Q C -1.183 174.428 176.000 -0.649 0.000 0.938 336 Q CA -0.798 54.792 55.803 -0.355 0.000 0.789 336 Q CB 1.514 30.106 28.738 -0.243 0.000 1.313 336 Q HN 0.385 nan 8.270 nan 0.000 0.438 337 W N 1.438 122.803 121.300 0.108 0.000 2.819 337 W HA 0.562 5.241 4.660 0.033 0.000 0.337 337 W C -0.284 176.304 176.519 0.114 0.000 1.077 337 W CA -0.631 56.784 57.345 0.117 0.000 1.226 337 W CB 2.015 31.566 29.460 0.152 0.000 1.419 337 W HN 0.395 nan 8.180 nan 0.000 0.502 338 T N 0.046 114.787 114.554 0.312 0.000 2.824 338 T HA 0.728 5.097 4.350 0.031 0.000 0.282 338 T C -1.127 173.755 174.700 0.303 0.000 0.993 338 T CA -0.731 61.498 62.100 0.214 0.000 0.967 338 T CB 1.056 69.984 68.868 0.099 0.000 0.960 338 T HN 0.459 nan 8.240 nan 0.000 0.441 339 Y N 0.590 120.930 120.300 0.067 0.000 2.605 339 Y HA 0.806 5.374 4.550 0.029 0.000 0.343 339 Y C -1.040 174.917 175.900 0.095 0.000 1.036 339 Y CA -1.329 56.832 58.100 0.102 0.000 1.065 339 Y CB 1.922 40.440 38.460 0.097 0.000 1.288 339 Y HN 0.734 nan 8.280 nan 0.000 0.481 340 Q N 2.931 122.835 119.800 0.173 0.000 2.313 340 Q HA 0.436 4.795 4.340 0.031 0.000 0.255 340 Q C -1.913 174.246 176.000 0.264 0.000 0.944 340 Q CA -0.528 55.333 55.803 0.097 0.000 0.881 340 Q CB 2.199 31.006 28.738 0.115 0.000 1.375 340 Q HN 0.934 nan 8.270 nan 0.000 0.422 341 I N 3.890 124.592 120.570 0.221 0.000 2.353 341 I HA 0.548 4.737 4.170 0.031 0.000 0.293 341 I C -0.809 175.404 176.117 0.160 0.000 0.992 341 I CA -0.957 60.411 61.300 0.113 0.000 1.268 341 I CB 0.740 38.799 38.000 0.097 0.000 1.387 341 I HN 0.683 nan 8.210 nan 0.000 0.478 342 Y N 2.960 123.224 120.300 -0.060 0.000 2.581 342 Y HA 0.414 4.982 4.550 0.030 0.000 0.337 342 Y C -0.231 175.614 175.900 -0.092 0.000 1.108 342 Y CA -0.941 57.133 58.100 -0.043 0.000 1.033 342 Y CB 1.096 39.548 38.460 -0.013 0.000 1.318 342 Y HN 0.466 nan 8.280 nan 0.000 0.459 343 Q N 0.302 120.136 119.800 0.058 0.000 2.304 343 Q HA 0.195 4.553 4.340 0.031 0.000 0.204 343 Q C -0.531 175.525 176.000 0.093 0.000 0.936 343 Q CA 0.531 56.326 55.803 -0.014 0.000 0.878 343 Q CB 0.691 29.443 28.738 0.024 0.000 0.983 343 Q HN 0.593 nan 8.270 nan 0.000 0.516 344 E N 1.435 121.725 120.200 0.150 0.000 2.165 344 E HA 0.312 4.680 4.350 0.031 0.000 0.266 344 E C -2.580 174.007 176.600 -0.022 0.000 0.889 344 E CA -2.396 54.038 56.400 0.057 0.000 0.756 344 E CB 1.554 31.250 29.700 -0.006 0.000 1.131 344 E HN -0.058 nan 8.360 nan 0.000 0.411 345 P HA -0.135 nan 4.420 nan 0.000 0.260 345 P C -0.204 176.606 177.300 -0.817 0.000 1.147 345 P CA 1.081 63.657 63.100 -0.874 0.000 0.758 345 P CB -0.217 30.778 31.700 -1.174 0.000 0.744 346 F N 0.022 119.764 119.950 -0.348 0.000 2.656 346 F HA -0.271 4.273 4.527 0.030 0.000 0.381 346 F C 0.776 176.499 175.800 -0.129 0.000 0.603 346 F CA 0.306 58.183 58.000 -0.205 0.000 1.335 346 F CB -1.257 37.657 39.000 -0.143 0.000 1.836 346 F HN 0.342 nan 8.300 nan 0.000 0.290 347 K N 1.978 122.385 120.400 0.012 0.000 2.526 347 K HA 0.236 4.575 4.320 0.031 0.000 0.214 347 K C -0.271 176.380 176.600 0.084 0.000 1.088 347 K CA -0.451 55.849 56.287 0.021 0.000 1.058 347 K CB 0.335 32.839 32.500 0.007 0.000 1.653 347 K HN 0.032 nan 8.250 nan 0.000 0.521 348 N N 2.161 120.918 118.700 0.095 0.000 2.518 348 N HA 0.016 4.775 4.740 0.031 0.000 0.266 348 N C 1.040 176.708 175.510 0.264 0.000 1.196 348 N CA -0.117 53.055 53.050 0.202 0.000 0.947 348 N CB 0.874 39.474 38.487 0.187 0.000 1.098 348 N HN 0.184 nan 8.380 nan 0.000 0.450 349 L N 0.568 121.995 121.223 0.341 0.000 2.168 349 L HA 0.198 4.557 4.340 0.031 0.000 0.203 349 L C 0.875 178.120 176.870 0.624 0.000 1.078 349 L CA 1.359 56.489 54.840 0.484 0.000 0.780 349 L CB -0.381 41.913 42.059 0.392 0.000 0.939 349 L HN 0.608 nan 8.230 nan 0.000 0.451 350 K N -0.888 119.776 120.400 0.441 0.000 2.579 350 K HA 0.374 4.713 4.320 0.031 0.000 0.284 350 K C -1.305 175.361 176.600 0.110 0.000 0.990 350 K CA -0.300 56.179 56.287 0.320 0.000 0.880 350 K CB 2.338 34.999 32.500 0.268 0.000 1.488 350 K HN 0.076 nan 8.250 nan 0.000 0.425 351 T N -1.399 113.102 114.554 -0.089 0.000 2.868 351 T HA 0.838 5.207 4.350 0.031 0.000 0.306 351 T C -0.366 173.928 174.700 -0.677 0.000 1.224 351 T CA -0.578 61.273 62.100 -0.417 0.000 1.012 351 T CB 1.953 70.716 68.868 -0.175 0.000 1.221 351 T HN 0.764 nan 8.240 nan 0.000 0.499 352 G N 0.167 108.267 108.800 -1.166 0.000 2.559 352 G HA2 0.628 4.607 3.960 0.031 0.000 0.291 352 G HA3 0.628 4.607 3.960 0.031 0.000 0.291 352 G C -2.153 172.542 174.900 -0.342 0.000 1.424 352 G CA -0.971 43.726 45.100 -0.672 0.000 0.786 352 G HN 0.804 nan 8.290 nan 0.000 0.485 353 K N -0.471 119.848 120.400 -0.136 0.000 2.469 353 K HA 0.594 4.932 4.320 0.031 0.000 0.254 353 K C -1.778 174.773 176.600 -0.081 0.000 0.939 353 K CA -0.893 55.363 56.287 -0.052 0.000 0.812 353 K CB 2.126 34.636 32.500 0.017 0.000 1.301 353 K HN 0.569 nan 8.250 nan 0.000 0.433 354 Y N 1.777 122.229 120.300 0.253 0.000 2.749 354 Y HA 0.357 4.925 4.550 0.030 0.000 0.343 354 Y C 0.033 176.042 175.900 0.183 0.000 1.015 354 Y CA -1.116 57.108 58.100 0.206 0.000 1.270 354 Y CB 1.814 40.400 38.460 0.211 0.000 1.097 354 Y HN 0.634 nan 8.280 nan 0.000 0.571 355 A N 4.278 127.253 122.820 0.259 0.000 2.450 355 A HA 0.471 4.810 4.320 0.031 0.000 0.255 355 A C 0.121 177.803 177.584 0.162 0.000 1.096 355 A CA -0.410 51.721 52.037 0.157 0.000 0.778 355 A CB 0.380 19.442 19.000 0.103 0.000 1.031 355 A HN 0.679 nan 8.150 nan 0.000 0.494 356 R N 2.263 122.844 120.500 0.135 0.000 2.674 356 R HA 0.318 4.677 4.340 0.031 0.000 0.266 356 R C 0.906 177.245 176.300 0.065 0.000 1.016 356 R CA -1.049 55.119 56.100 0.114 0.000 1.062 356 R CB 1.060 31.456 30.300 0.160 0.000 1.142 356 R HN 0.817 nan 8.270 nan 0.000 0.517 357 M N 1.181 120.809 119.600 0.046 0.000 2.106 357 M HA -0.213 4.286 4.480 0.031 0.000 0.259 357 M C 0.605 176.921 176.300 0.026 0.000 1.068 357 M CA 1.626 56.943 55.300 0.027 0.000 1.100 357 M CB -1.032 31.574 32.600 0.011 0.000 1.351 357 M HN 0.754 nan 8.290 nan 0.000 0.404 358 R N -0.501 120.015 120.500 0.027 0.000 3.056 358 R HA -0.051 4.307 4.340 0.031 0.000 0.264 358 R C -0.068 176.246 176.300 0.023 0.000 1.005 358 R CA 0.489 56.603 56.100 0.024 0.000 0.665 358 R CB -2.423 27.892 30.300 0.025 0.000 1.296 358 R HN 0.356 nan 8.270 nan 0.000 0.404 359 G N 0.709 109.517 108.800 0.012 0.000 2.794 359 G HA2 0.302 4.281 3.960 0.031 0.000 0.249 359 G HA3 0.302 4.281 3.960 0.031 0.000 0.249 359 G C 1.359 176.276 174.900 0.029 0.000 1.236 359 G CA -0.195 44.908 45.100 0.005 0.000 0.880 359 G HN 0.950 nan 8.290 nan 0.000 0.586 360 A N -0.168 122.673 122.820 0.036 0.000 1.978 360 A HA 0.093 4.432 4.320 0.031 0.000 0.220 360 A C 1.072 178.787 177.584 0.219 0.000 1.170 360 A CA 2.196 54.307 52.037 0.124 0.000 0.636 360 A CB -0.597 18.507 19.000 0.175 0.000 0.810 360 A HN 1.535 nan 8.150 nan 0.000 0.448 361 H N -3.801 115.310 119.070 0.067 0.000 3.298 361 H HA 0.546 5.120 4.556 0.030 0.000 0.328 361 H C -0.647 174.732 175.328 0.084 0.000 1.278 361 H CA -0.118 55.969 56.048 0.064 0.000 1.609 361 H CB -0.099 29.695 29.762 0.053 0.000 2.082 361 H HN 0.013 nan 8.280 nan 0.000 0.465 362 T N 1.708 116.302 114.554 0.068 0.000 2.724 362 T HA 0.605 4.973 4.350 0.031 0.000 0.274 362 T C -0.397 174.303 174.700 0.000 0.000 0.984 362 T CA -0.855 61.260 62.100 0.026 0.000 1.024 362 T CB 1.427 70.281 68.868 -0.023 0.000 1.320 362 T HN 0.855 nan 8.240 nan 0.000 0.555 363 N N -1.376 117.275 118.700 -0.081 0.000 2.710 363 N HA 0.320 5.079 4.740 0.031 0.000 0.257 363 N C -0.483 174.865 175.510 -0.269 0.000 1.327 363 N CA -0.639 52.286 53.050 -0.209 0.000 0.861 363 N CB 0.763 39.138 38.487 -0.187 0.000 1.532 363 N HN 0.282 nan 8.380 nan 0.000 0.499 364 D N 0.250 120.445 120.400 -0.341 0.000 2.117 364 D HA -0.092 4.567 4.640 0.031 0.000 0.197 364 D C 1.652 177.792 176.300 -0.266 0.000 0.987 364 D CA 1.345 55.232 54.000 -0.189 0.000 0.829 364 D CB -0.075 40.602 40.800 -0.204 0.000 0.961 364 D HN 0.390 nan 8.370 nan 0.000 0.460 365 V N 0.999 120.593 119.914 -0.534 0.000 2.343 365 V HA -0.243 3.896 4.120 0.031 0.000 0.247 365 V C 2.368 177.985 176.094 -0.795 0.000 1.051 365 V CA 1.519 63.374 62.300 -0.743 0.000 1.036 365 V CB -0.460 30.577 31.823 -1.310 0.000 0.654 365 V HN 0.078 nan 8.190 nan 0.000 0.451 366 K N 0.554 120.459 120.400 -0.825 0.000 2.002 366 K HA -0.179 4.160 4.320 0.031 0.000 0.209 366 K C 2.220 178.598 176.600 -0.371 0.000 1.048 366 K CA 1.694 57.681 56.287 -0.500 0.000 0.930 366 K CB -0.560 31.772 32.500 -0.279 0.000 0.714 366 K HN 0.468 nan 8.250 nan 0.000 0.438 367 Q N 0.011 119.621 119.800 -0.318 0.000 2.096 367 Q HA -0.169 4.190 4.340 0.031 0.000 0.204 367 Q C 2.008 177.613 176.000 -0.659 0.000 0.982 367 Q CA 1.527 57.154 55.803 -0.294 0.000 0.850 367 Q CB -0.272 28.466 28.738 -0.001 0.000 0.901 367 Q HN 0.379 nan 8.270 nan 0.000 0.422 368 L N 0.551 121.296 121.223 -0.797 0.000 2.043 368 L HA -0.239 4.119 4.340 0.031 0.000 0.212 368 L C 2.062 178.405 176.870 -0.879 0.000 1.075 368 L CA 1.767 55.897 54.840 -1.183 0.000 0.752 368 L CB -0.753 40.836 42.059 -0.784 0.000 0.891 368 L HN 0.313 nan 8.230 nan 0.000 0.432 369 T N 0.090 114.265 114.554 -0.631 0.000 2.635 369 T HA -0.240 4.129 4.350 0.031 0.000 0.267 369 T C 1.601 176.016 174.700 -0.474 0.000 1.040 369 T CA 1.990 63.789 62.100 -0.501 0.000 1.156 369 T CB -0.205 68.506 68.868 -0.262 0.000 0.863 369 T HN 0.517 nan 8.240 nan 0.000 0.430 370 E N 1.053 120.995 120.200 -0.430 0.000 2.150 370 E HA -0.024 4.345 4.350 0.031 0.000 0.193 370 E C 2.542 178.855 176.600 -0.478 0.000 0.985 370 E CA 0.793 56.962 56.400 -0.384 0.000 0.814 370 E CB -0.229 29.282 29.700 -0.314 0.000 0.752 370 E HN 0.496 nan 8.360 nan 0.000 0.466 371 A N 1.470 123.934 122.820 -0.594 0.000 1.851 371 A HA -0.175 4.163 4.320 0.031 0.000 0.216 371 A C 2.594 179.920 177.584 -0.430 0.000 1.195 371 A CA 1.487 53.214 52.037 -0.517 0.000 0.622 371 A CB -0.972 17.640 19.000 -0.648 0.000 0.831 371 A HN 0.118 nan 8.150 nan 0.000 0.444 372 V N 0.786 120.360 119.914 -0.567 0.000 2.250 372 V HA -0.373 3.766 4.120 0.031 0.000 0.250 372 V C 2.839 178.652 176.094 -0.468 0.000 1.060 372 V CA 2.492 64.373 62.300 -0.698 0.000 1.030 372 V CB -0.924 30.302 31.823 -0.996 0.000 0.643 372 V HN 0.773 nan 8.190 nan 0.000 0.445 373 Q N 0.419 119.978 119.800 -0.401 0.000 2.112 373 Q HA -0.280 4.078 4.340 0.031 0.000 0.206 373 Q C 2.269 178.152 176.000 -0.194 0.000 0.987 373 Q CA 2.229 57.876 55.803 -0.260 0.000 0.858 373 Q CB -0.147 28.453 28.738 -0.231 0.000 0.905 373 Q HN 0.695 nan 8.270 nan 0.000 0.420 374 K N -0.016 120.236 120.400 -0.247 0.000 2.062 374 K HA -0.050 4.288 4.320 0.031 0.000 0.205 374 K C 2.396 178.943 176.600 -0.089 0.000 1.051 374 K CA 1.173 57.342 56.287 -0.198 0.000 0.941 374 K CB -0.163 32.119 32.500 -0.364 0.000 0.719 374 K HN 0.223 nan 8.250 nan 0.000 0.440 375 I N 1.488 122.005 120.570 -0.087 0.000 2.091 375 I HA -0.347 3.842 4.170 0.031 0.000 0.239 375 I C 2.297 178.472 176.117 0.098 0.000 1.061 375 I CA 1.616 62.908 61.300 -0.013 0.000 1.317 375 I CB -0.763 37.281 38.000 0.073 0.000 1.031 375 I HN 0.215 nan 8.210 nan 0.000 0.401 376 T N 0.053 114.683 114.554 0.125 0.000 2.653 376 T HA -0.237 4.132 4.350 0.031 0.000 0.268 376 T C 1.833 176.577 174.700 0.073 0.000 1.035 376 T CA 2.290 64.469 62.100 0.132 0.000 1.154 376 T CB -0.463 68.437 68.868 0.052 0.000 0.862 376 T HN 0.427 nan 8.240 nan 0.000 0.441 377 T N 1.091 115.657 114.554 0.020 0.000 2.770 377 T HA -0.055 4.313 4.350 0.031 0.000 0.263 377 T C 1.917 176.624 174.700 0.012 0.000 1.039 377 T CA 1.367 63.472 62.100 0.008 0.000 1.142 377 T CB -0.285 68.568 68.868 -0.025 0.000 0.868 377 T HN 0.564 nan 8.240 nan 0.000 0.435 378 E N 1.101 121.307 120.200 0.010 0.000 2.065 378 E HA -0.208 4.161 4.350 0.031 0.000 0.201 378 E C 2.235 178.837 176.600 0.003 0.000 1.016 378 E CA 1.803 58.201 56.400 -0.005 0.000 0.818 378 E CB -0.124 29.594 29.700 0.029 0.000 0.749 378 E HN 0.447 nan 8.360 nan 0.000 0.453 379 S N 0.871 116.659 115.700 0.148 0.000 2.359 379 S HA -0.219 4.270 4.470 0.031 0.000 0.222 379 S C 2.051 176.785 174.600 0.223 0.000 1.038 379 S CA 1.556 59.978 58.200 0.369 0.000 1.051 379 S CB -0.550 62.856 63.200 0.342 0.000 0.944 379 S HN 0.323 nan 8.310 nan 0.000 0.433 380 I N 1.422 122.070 120.570 0.130 0.000 2.300 380 I HA -0.211 3.977 4.170 0.031 0.000 0.252 380 I C 2.132 178.260 176.117 0.020 0.000 1.119 380 I CA 0.926 62.277 61.300 0.084 0.000 1.384 380 I CB -0.508 37.529 38.000 0.061 0.000 1.062 380 I HN 0.172 nan 8.210 nan 0.000 0.426 381 V N 0.898 120.786 119.914 -0.043 0.000 2.256 381 V HA -0.235 3.903 4.120 0.031 0.000 0.240 381 V C 2.228 178.202 176.094 -0.200 0.000 1.036 381 V CA 1.778 64.017 62.300 -0.101 0.000 1.008 381 V CB -0.431 31.320 31.823 -0.119 0.000 0.648 381 V HN 0.266 nan 8.190 nan 0.000 0.453 382 I N -1.085 119.246 120.570 -0.399 0.000 2.151 382 I HA -0.276 3.913 4.170 0.031 0.000 0.243 382 I C 2.200 177.801 176.117 -0.860 0.000 1.080 382 I CA 2.027 62.837 61.300 -0.818 0.000 1.339 382 I CB -0.308 36.746 38.000 -1.577 0.000 1.039 382 I HN 0.437 nan 8.210 nan 0.000 0.409 383 W N -0.413 120.820 121.300 -0.111 0.000 2.868 383 W HA 0.357 5.035 4.660 0.031 0.000 0.320 383 W C 1.648 178.148 176.519 -0.031 0.000 1.076 383 W CA 0.677 57.928 57.345 -0.155 0.000 1.576 383 W CB -0.172 29.038 29.460 -0.417 0.000 1.030 383 W HN 0.341 nan 8.180 nan 0.000 0.558 384 G N 1.932 110.830 108.800 0.162 0.000 2.184 384 G HA2 -0.326 3.653 3.960 0.031 0.000 0.264 384 G HA3 -0.326 3.653 3.960 0.031 0.000 0.264 384 G C 0.198 175.184 174.900 0.145 0.000 0.975 384 G CA 1.135 46.313 45.100 0.130 0.000 0.642 384 G HN 0.279 nan 8.290 nan 0.000 0.536 385 K N -0.126 120.382 120.400 0.179 0.000 2.480 385 K HA 0.690 5.029 4.320 0.031 0.000 0.258 385 K C -0.127 176.531 176.600 0.097 0.000 0.990 385 K CA -0.068 56.292 56.287 0.121 0.000 0.857 385 K CB 1.645 34.208 32.500 0.106 0.000 1.384 385 K HN 0.335 nan 8.250 nan 0.000 0.446 386 T N 0.288 114.871 114.554 0.048 0.000 2.888 386 T HA 0.572 4.941 4.350 0.031 0.000 0.284 386 T C -2.463 172.174 174.700 -0.105 0.000 1.017 386 T CA -1.815 60.298 62.100 0.022 0.000 1.022 386 T CB 1.469 70.383 68.868 0.076 0.000 1.013 386 T HN 0.416 nan 8.240 nan 0.000 0.465 387 P HA 0.292 nan 4.420 nan 0.000 0.274 387 P C -0.845 176.103 177.300 -0.587 0.000 1.237 387 P CA -0.659 62.130 63.100 -0.519 0.000 0.793 387 P CB 0.753 32.001 31.700 -0.753 0.000 0.977 388 K N 1.572 121.682 120.400 -0.485 0.000 2.205 388 K HA 0.392 4.730 4.320 0.031 0.000 0.279 388 K C -0.343 176.010 176.600 -0.412 0.000 1.027 388 K CA -0.209 55.903 56.287 -0.292 0.000 0.932 388 K CB 0.461 32.844 32.500 -0.194 0.000 1.032 388 K HN 0.364 nan 8.250 nan 0.000 0.466 389 F N 1.747 121.677 119.950 -0.034 0.000 2.436 389 F HA 0.267 4.811 4.527 0.028 0.000 0.340 389 F C 0.572 176.435 175.800 0.106 0.000 1.113 389 F CA -0.822 57.181 58.000 0.005 0.000 1.022 389 F CB 1.353 40.321 39.000 -0.054 0.000 1.128 389 F HN 0.061 nan 8.300 nan 0.000 0.466 390 K N 5.481 126.047 120.400 0.277 0.000 2.316 390 K HA 0.596 4.935 4.320 0.031 0.000 0.267 390 K C -1.144 175.624 176.600 0.280 0.000 1.025 390 K CA -0.289 56.148 56.287 0.251 0.000 0.896 390 K CB 1.342 33.949 32.500 0.179 0.000 1.124 390 K HN 0.594 nan 8.250 nan 0.000 0.451 391 L N 3.390 124.818 121.223 0.342 0.000 2.401 391 L HA 0.431 4.790 4.340 0.031 0.000 0.266 391 L C -2.095 174.995 176.870 0.366 0.000 0.991 391 L CA -2.330 52.653 54.840 0.239 0.000 0.818 391 L CB 2.305 44.320 42.059 -0.073 0.000 1.321 391 L HN 0.187 nan 8.230 nan 0.000 0.413 392 P HA 0.035 nan 4.420 nan 0.000 0.290 392 P C -1.189 176.295 177.300 0.307 0.000 1.584 392 P CA 0.713 64.030 63.100 0.360 0.000 0.813 392 P CB -0.517 31.344 31.700 0.269 0.000 1.775 393 I N -3.127 117.633 120.570 0.317 0.000 2.644 393 I HA 0.253 4.442 4.170 0.031 0.000 0.291 393 I C -0.107 175.904 176.117 -0.177 0.000 1.180 393 I CA -1.266 60.046 61.300 0.019 0.000 1.040 393 I CB 1.248 39.229 38.000 -0.031 0.000 1.255 393 I HN -0.315 nan 8.210 nan 0.000 0.422 394 Q N 4.359 123.879 119.800 -0.467 0.000 2.349 394 Q HA 0.139 4.497 4.340 0.031 0.000 0.287 394 Q C 0.710 176.771 176.000 0.102 0.000 1.044 394 Q CA 0.106 55.627 55.803 -0.470 0.000 0.918 394 Q CB 1.130 29.708 28.738 -0.267 0.000 1.242 394 Q HN 0.518 nan 8.270 nan 0.000 0.405 395 K N 2.512 123.007 120.400 0.159 0.000 2.211 395 K HA -0.142 4.196 4.320 0.031 0.000 0.203 395 K C 1.497 178.308 176.600 0.352 0.000 1.050 395 K CA 1.157 57.649 56.287 0.342 0.000 0.945 395 K CB 0.283 32.839 32.500 0.092 0.000 0.732 395 K HN 0.516 nan 8.250 nan 0.000 0.451 396 E N 0.138 120.456 120.200 0.197 0.000 2.072 396 E HA -0.079 4.290 4.350 0.031 0.000 0.190 396 E C 2.000 178.714 176.600 0.190 0.000 0.982 396 E CA 1.354 57.853 56.400 0.165 0.000 0.803 396 E CB -0.405 29.351 29.700 0.094 0.000 0.755 396 E HN 0.147 nan 8.360 nan 0.000 0.453 397 T N 1.045 115.707 114.554 0.180 0.000 2.652 397 T HA -0.222 4.147 4.350 0.031 0.000 0.267 397 T C 1.275 176.152 174.700 0.296 0.000 1.039 397 T CA 1.344 63.552 62.100 0.180 0.000 1.153 397 T CB -0.566 68.371 68.868 0.115 0.000 0.863 397 T HN 0.419 nan 8.240 nan 0.000 0.428 398 W N 2.094 123.525 121.300 0.218 0.000 2.298 398 W HA -0.301 4.376 4.660 0.027 0.000 0.328 398 W C 2.299 179.139 176.519 0.535 0.000 1.259 398 W CA 2.037 59.578 57.345 0.325 0.000 1.251 398 W CB -0.465 29.238 29.460 0.405 0.000 1.161 398 W HN 0.292 nan 8.180 nan 0.000 0.466 399 E N 0.130 120.585 120.200 0.424 0.000 2.055 399 E HA -0.285 4.084 4.350 0.031 0.000 0.209 399 E C 2.092 178.646 176.600 -0.077 0.000 1.036 399 E CA 3.429 59.952 56.400 0.205 0.000 0.849 399 E CB -0.982 28.875 29.700 0.262 0.000 0.767 399 E HN 0.087 nan 8.360 nan 0.000 0.461 400 T N -0.527 114.046 114.554 0.032 0.000 2.760 400 T HA -0.198 4.171 4.350 0.031 0.000 0.269 400 T C 1.033 175.719 174.700 -0.023 0.000 1.047 400 T CA 1.539 63.635 62.100 -0.007 0.000 1.139 400 T CB -0.416 68.489 68.868 0.061 0.000 0.855 400 T HN 0.415 nan 8.240 nan 0.000 0.471 401 W N 1.037 122.220 121.300 -0.195 0.000 2.539 401 W HA 0.064 4.746 4.660 0.037 0.000 0.315 401 W C 2.247 178.576 176.519 -0.317 0.000 1.148 401 W CA 0.856 58.066 57.345 -0.226 0.000 1.403 401 W CB -0.811 28.521 29.460 -0.214 0.000 1.168 401 W HN 0.399 nan 8.180 nan 0.000 0.489 402 W N 1.889 122.818 121.300 -0.619 0.000 2.331 402 W HA -0.217 4.460 4.660 0.028 0.000 0.291 402 W C 1.514 177.705 176.519 -0.546 0.000 1.214 402 W CA 2.528 59.352 57.345 -0.869 0.000 1.228 402 W CB -1.815 26.961 29.460 -1.139 0.000 1.135 402 W HN 0.092 nan 8.180 nan 0.000 0.537 403 T N -1.046 112.740 114.554 -1.280 0.000 3.035 403 T HA -0.116 4.252 4.350 0.031 0.000 0.268 403 T C 1.270 175.601 174.700 -0.615 0.000 1.109 403 T CA 1.402 62.795 62.100 -1.177 0.000 1.119 403 T CB -0.201 68.071 68.868 -0.993 0.000 0.900 403 T HN 0.055 nan 8.240 nan 0.000 0.503 404 E N -0.363 119.524 120.200 -0.520 0.000 2.447 404 E HA 0.224 4.593 4.350 0.031 0.000 0.204 404 E C -0.079 176.330 176.600 -0.319 0.000 0.977 404 E CA -0.306 55.883 56.400 -0.352 0.000 0.950 404 E CB -0.134 29.408 29.700 -0.263 0.000 0.975 404 E HN 0.601 nan 8.360 nan 0.000 0.496 405 Y N 2.423 122.307 120.300 -0.693 0.000 2.480 405 Y HA -0.105 4.465 4.550 0.033 0.000 0.338 405 Y C 1.452 177.111 175.900 -0.402 0.000 1.220 405 Y CA -0.418 57.275 58.100 -0.678 0.000 1.430 405 Y CB 0.480 38.166 38.460 -1.289 0.000 1.311 405 Y HN 0.130 nan 8.280 nan 0.000 0.575 406 W N 3.995 124.892 121.300 -0.673 0.000 2.721 406 W HA 0.023 4.702 4.660 0.031 0.000 0.245 406 W C -0.613 175.726 176.519 -0.300 0.000 1.276 406 W CA 0.151 57.232 57.345 -0.440 0.000 1.342 406 W CB -0.379 28.813 29.460 -0.448 0.000 1.135 406 W HN 0.539 nan 8.180 nan 0.000 0.654 407 Q N 1.022 120.133 119.800 -1.150 0.000 2.309 407 Q HA 0.535 4.893 4.340 0.031 0.000 0.264 407 Q C -0.380 175.437 176.000 -0.305 0.000 1.008 407 Q CA -0.584 54.656 55.803 -0.940 0.000 0.853 407 Q CB 2.288 30.138 28.738 -1.481 0.000 1.314 407 Q HN 0.019 nan 8.270 nan 0.000 0.448 408 A N 2.599 125.308 122.820 -0.185 0.000 2.515 408 A HA 0.275 4.613 4.320 0.031 0.000 0.263 408 A C -0.090 177.507 177.584 0.021 0.000 1.096 408 A CA 0.628 52.646 52.037 -0.030 0.000 0.769 408 A CB 0.152 19.138 19.000 -0.024 0.000 1.040 408 A HN 0.600 nan 8.150 nan 0.000 0.505 409 T N 1.938 116.573 114.554 0.135 0.000 2.896 409 T HA 0.636 5.005 4.350 0.031 0.000 0.297 409 T C -1.674 173.228 174.700 0.336 0.000 1.108 409 T CA -0.366 61.861 62.100 0.212 0.000 1.004 409 T CB 0.882 69.900 68.868 0.250 0.000 1.159 409 T HN 1.074 nan 8.240 nan 0.000 0.499 410 W N 3.439 124.768 121.300 0.048 0.000 3.298 410 W HA 0.671 5.351 4.660 0.034 0.000 0.302 410 W C -2.571 173.816 176.519 -0.221 0.000 1.255 410 W CA -0.931 56.374 57.345 -0.065 0.000 1.196 410 W CB 0.961 30.347 29.460 -0.123 0.000 1.364 410 W HN 0.677 nan 8.180 nan 0.000 0.566 411 I N 5.614 125.495 120.570 -1.149 0.000 2.499 411 I HA 0.310 4.499 4.170 0.031 0.000 0.288 411 I C -1.896 173.177 176.117 -1.740 0.000 1.048 411 I CA -2.082 58.410 61.300 -1.346 0.000 1.062 411 I CB 2.046 39.147 38.000 -1.498 0.000 1.238 411 I HN 0.084 nan 8.210 nan 0.000 0.426 412 P HA -0.028 nan 4.420 nan 0.000 0.286 412 P C -0.445 176.633 177.300 -0.369 0.000 1.278 412 P CA -0.341 62.114 63.100 -1.076 0.000 0.785 412 P CB 0.379 31.828 31.700 -0.418 0.000 1.269 413 E N 0.440 120.596 120.200 -0.072 0.000 2.480 413 E HA 0.057 4.425 4.350 0.031 0.000 0.258 413 E C -0.867 175.840 176.600 0.178 0.000 0.984 413 E CA 0.524 56.948 56.400 0.040 0.000 0.930 413 E CB -0.208 29.510 29.700 0.031 0.000 0.936 413 E HN 0.273 nan 8.360 nan 0.000 0.466 414 W N 2.474 123.714 121.300 -0.101 0.000 3.025 414 W HA 0.627 5.301 4.660 0.024 0.000 0.343 414 W C -1.126 175.378 176.519 -0.026 0.000 1.246 414 W CA -0.799 56.515 57.345 -0.052 0.000 1.178 414 W CB 0.633 30.012 29.460 -0.134 0.000 1.463 414 W HN 0.396 nan 8.180 nan 0.000 0.578 415 E N 0.878 121.165 120.200 0.146 0.000 2.343 415 E HA 0.399 4.768 4.350 0.031 0.000 0.270 415 E C -1.717 175.091 176.600 0.346 0.000 0.895 415 E CA -1.055 55.330 56.400 -0.025 0.000 0.767 415 E CB 3.123 32.828 29.700 0.008 0.000 1.248 415 E HN 0.247 nan 8.360 nan 0.000 0.440 416 F N 2.906 122.907 119.950 0.086 0.000 2.424 416 F HA 0.377 4.911 4.527 0.011 0.000 0.356 416 F C -0.964 174.946 175.800 0.183 0.000 1.110 416 F CA -0.714 57.457 58.000 0.285 0.000 1.161 416 F CB 0.706 39.842 39.000 0.226 0.000 1.115 416 F HN 0.134 nan 8.300 nan 0.000 0.507 417 V N 7.523 127.389 119.914 -0.081 0.000 2.435 417 V HA 0.299 4.437 4.120 0.031 0.000 0.290 417 V C -0.187 175.605 176.094 -0.503 0.000 1.030 417 V CA -0.670 61.452 62.300 -0.297 0.000 0.881 417 V CB 1.302 33.132 31.823 0.011 0.000 0.983 417 V HN 0.891 nan 8.190 nan 0.000 0.445 418 N N 3.855 122.176 118.700 -0.631 0.000 3.324 418 N HA 0.172 4.931 4.740 0.031 0.000 0.302 418 N C -0.119 175.381 175.510 -0.016 0.000 1.360 418 N CA 0.023 52.909 53.050 -0.274 0.000 1.190 418 N CB 0.181 38.512 38.487 -0.259 0.000 1.462 418 N HN 0.788 nan 8.380 nan 0.000 0.532 419 T N -0.015 114.570 114.554 0.050 0.000 3.250 419 T HA 0.372 4.741 4.350 0.031 0.000 0.391 419 T C -2.399 172.357 174.700 0.094 0.000 1.502 419 T CA -1.837 60.299 62.100 0.060 0.000 1.320 419 T CB 0.766 69.659 68.868 0.043 0.000 1.102 419 T HN 0.078 nan 8.240 nan 0.000 0.610 420 P HA 0.075 nan 4.420 nan 0.000 0.274 420 P C -2.119 175.222 177.300 0.067 0.000 1.224 420 P CA -0.581 62.580 63.100 0.101 0.000 0.803 420 P CB -0.079 31.673 31.700 0.087 0.000 0.876 421 P HA 0.106 nan 4.420 nan 0.000 0.271 421 P C -0.618 176.746 177.300 0.107 0.000 1.216 421 P CA 0.285 63.426 63.100 0.068 0.000 0.776 421 P CB 0.539 32.263 31.700 0.040 0.000 0.881 422 L N 2.570 123.874 121.223 0.134 0.000 2.395 422 L HA 0.286 4.645 4.340 0.031 0.000 0.269 422 L C 0.878 177.844 176.870 0.161 0.000 1.133 422 L CA -1.049 53.893 54.840 0.170 0.000 0.812 422 L CB 1.341 43.506 42.059 0.176 0.000 1.125 422 L HN 0.265 nan 8.230 nan 0.000 0.452 423 V N 1.461 121.475 119.914 0.167 0.000 2.465 423 V HA 0.645 4.783 4.120 0.031 0.000 0.279 423 V C -0.228 175.933 176.094 0.111 0.000 1.045 423 V CA -0.377 62.020 62.300 0.162 0.000 0.938 423 V CB 1.213 33.164 31.823 0.212 0.000 0.986 423 V HN 0.902 nan 8.190 nan 0.000 0.467 424 K N 4.790 125.274 120.400 0.140 0.000 2.454 424 K HA 0.476 4.815 4.320 0.031 0.000 0.279 424 K C -1.287 175.387 176.600 0.123 0.000 1.020 424 K CA -0.959 55.394 56.287 0.110 0.000 0.850 424 K CB 1.322 33.903 32.500 0.135 0.000 1.529 424 K HN 0.657 nan 8.250 nan 0.000 0.390 425 L N 2.536 123.823 121.223 0.106 0.000 2.375 425 L HA 0.198 4.556 4.340 0.031 0.000 0.276 425 L C 0.554 177.562 176.870 0.229 0.000 1.162 425 L CA -0.791 54.094 54.840 0.075 0.000 0.991 425 L CB -0.326 41.759 42.059 0.044 0.000 1.315 425 L HN 0.488 nan 8.230 nan 0.000 0.431 426 W N 2.353 123.620 121.300 -0.055 0.000 2.303 426 W HA -0.202 4.476 4.660 0.031 0.000 0.287 426 W C 0.763 177.376 176.519 0.157 0.000 1.213 426 W CA 0.317 57.693 57.345 0.051 0.000 1.203 426 W CB -1.017 28.505 29.460 0.103 0.000 1.136 426 W HN 0.538 nan 8.180 nan 0.000 0.547 427 Y N -4.442 116.016 120.300 0.264 0.000 2.702 427 Y HA 0.516 5.084 4.550 0.030 0.000 0.336 427 Y C -1.081 174.907 175.900 0.147 0.000 1.203 427 Y CA -1.844 56.357 58.100 0.168 0.000 1.072 427 Y CB 0.390 38.940 38.460 0.149 0.000 1.327 427 Y HN -0.172 nan 8.280 nan 0.000 0.456 428 Q N 3.049 123.043 119.800 0.324 0.000 2.374 428 Q HA 0.399 4.758 4.340 0.031 0.000 0.250 428 Q C -1.258 174.897 176.000 0.259 0.000 0.918 428 Q CA -0.649 55.284 55.803 0.217 0.000 0.778 428 Q CB 2.806 31.622 28.738 0.130 0.000 1.328 428 Q HN 0.792 nan 8.270 nan 0.000 0.445 429 L N 1.620 123.014 121.223 0.286 0.000 2.499 429 L HA 0.003 4.362 4.340 0.031 0.000 0.281 429 L C 1.037 178.011 176.870 0.173 0.000 1.234 429 L CA 0.354 55.313 54.840 0.199 0.000 0.839 429 L CB 0.222 42.366 42.059 0.142 0.000 1.104 429 L HN 0.388 nan 8.230 nan 0.000 0.500 430 E N 1.494 121.816 120.200 0.204 0.000 2.392 430 E HA 0.044 4.412 4.350 0.031 0.000 0.256 430 E C 0.380 177.151 176.600 0.284 0.000 1.145 430 E CA -0.053 56.484 56.400 0.230 0.000 0.929 430 E CB 0.835 30.685 29.700 0.251 0.000 0.998 430 E HN 0.379 nan 8.360 nan 0.000 0.442 431 K N 0.337 120.845 120.400 0.180 0.000 2.284 431 K HA 0.024 4.363 4.320 0.031 0.000 0.198 431 K C -0.020 176.663 176.600 0.138 0.000 1.048 431 K CA 0.632 57.012 56.287 0.155 0.000 0.987 431 K CB 0.558 33.097 32.500 0.065 0.000 0.800 431 K HN 0.307 nan 8.250 nan 0.000 0.486 432 E N 0.139 120.309 120.200 -0.050 0.000 2.367 432 E HA 0.319 4.687 4.350 0.031 0.000 0.273 432 E C -2.753 173.348 176.600 -0.833 0.000 0.903 432 E CA -2.562 53.595 56.400 -0.406 0.000 0.764 432 E CB 1.770 31.344 29.700 -0.210 0.000 1.252 432 E HN -0.162 nan 8.360 nan 0.000 0.446 433 P HA 0.014 nan 4.420 nan 0.000 0.266 433 P C -0.233 176.883 177.300 -0.308 0.000 1.186 433 P CA 0.497 63.046 63.100 -0.918 0.000 0.767 433 P CB 0.317 31.701 31.700 -0.528 0.000 0.820 434 I N 2.160 122.668 120.570 -0.102 0.000 2.352 434 I HA 0.093 4.282 4.170 0.031 0.000 0.290 434 I C 0.218 176.326 176.117 -0.016 0.000 1.036 434 I CA -0.810 60.473 61.300 -0.027 0.000 1.336 434 I CB 0.691 38.712 38.000 0.036 0.000 1.407 434 I HN 0.015 nan 8.210 nan 0.000 0.497 435 V N 6.117 126.018 119.914 -0.022 0.000 2.614 435 V HA 0.345 4.484 4.120 0.031 0.000 0.291 435 V C 1.301 177.401 176.094 0.011 0.000 1.049 435 V CA 0.737 63.032 62.300 -0.009 0.000 1.038 435 V CB 0.345 32.160 31.823 -0.014 0.000 0.980 435 V HN 1.168 nan 8.190 nan 0.000 0.481 436 G N 3.336 112.148 108.800 0.020 0.000 2.550 436 G HA2 -0.205 3.773 3.960 0.031 0.000 0.233 436 G HA3 -0.205 3.773 3.960 0.031 0.000 0.233 436 G C 0.679 175.604 174.900 0.043 0.000 1.170 436 G CA 0.338 45.454 45.100 0.027 0.000 0.693 436 G HN 1.656 nan 8.290 nan 0.000 0.512 437 A N 0.825 123.674 122.820 0.049 0.000 2.536 437 A HA 0.472 4.811 4.320 0.031 0.000 0.234 437 A C 0.605 178.249 177.584 0.101 0.000 1.076 437 A CA 1.271 53.351 52.037 0.073 0.000 0.769 437 A CB 0.082 19.125 19.000 0.073 0.000 1.020 437 A HN 0.924 nan 8.150 nan 0.000 0.508 438 E N -0.426 119.861 120.200 0.145 0.000 2.392 438 E HA 0.338 4.707 4.350 0.031 0.000 0.256 438 E C -0.675 176.085 176.600 0.267 0.000 1.145 438 E CA 0.058 56.567 56.400 0.181 0.000 0.929 438 E CB 0.517 30.359 29.700 0.237 0.000 0.998 438 E HN 0.555 nan 8.360 nan 0.000 0.442 439 T N 3.192 117.883 114.554 0.229 0.000 2.840 439 T HA 0.393 4.762 4.350 0.031 0.000 0.287 439 T C -1.337 173.572 174.700 0.348 0.000 0.991 439 T CA -0.468 61.812 62.100 0.301 0.000 0.964 439 T CB 0.157 69.175 68.868 0.250 0.000 0.954 439 T HN 0.225 nan 8.240 nan 0.000 0.438 440 F N 2.965 122.971 119.950 0.094 0.000 2.347 440 F HA 0.425 4.972 4.527 0.032 0.000 0.366 440 F C -0.389 175.514 175.800 0.173 0.000 1.107 440 F CA -1.586 56.500 58.000 0.144 0.000 1.058 440 F CB 0.616 39.587 39.000 -0.048 0.000 1.236 440 F HN 0.496 nan 8.300 nan 0.000 0.456 441 Y N 3.260 123.682 120.300 0.203 0.000 2.539 441 Y HA 0.412 4.981 4.550 0.031 0.000 0.352 441 Y C 0.446 176.437 175.900 0.152 0.000 1.004 441 Y CA -1.062 57.113 58.100 0.124 0.000 1.278 441 Y CB 0.433 38.930 38.460 0.061 0.000 1.136 441 Y HN 0.395 nan 8.280 nan 0.000 0.528 442 V N 0.305 120.350 119.914 0.218 0.000 2.834 442 V HA 0.853 4.992 4.120 0.031 0.000 0.313 442 V C -0.676 175.485 176.094 0.112 0.000 1.060 442 V CA -0.542 61.874 62.300 0.193 0.000 0.989 442 V CB 2.158 34.074 31.823 0.154 0.000 1.041 442 V HN 0.599 nan 8.190 nan 0.000 0.459 443 D N 0.230 120.693 120.400 0.106 0.000 2.722 443 D HA 0.678 5.337 4.640 0.031 0.000 0.231 443 D C -0.533 175.808 176.300 0.069 0.000 1.218 443 D CA 0.594 54.632 54.000 0.063 0.000 0.753 443 D CB 1.864 42.689 40.800 0.042 0.000 1.471 443 D HN 1.213 nan 8.370 nan 0.000 0.455 444 G N -0.047 108.787 108.800 0.057 0.000 2.690 444 G HA2 0.984 4.962 3.960 0.031 0.000 0.293 444 G HA3 0.984 4.962 3.960 0.031 0.000 0.293 444 G C -1.407 173.524 174.900 0.050 0.000 1.399 444 G CA -0.050 45.086 45.100 0.060 0.000 0.890 444 G HN 0.799 nan 8.290 nan 0.000 0.485 453 G N 1.031 109.847 108.800 0.026 0.000 2.348 453 G HA2 0.592 4.570 3.960 0.031 0.000 0.296 453 G HA3 0.592 4.570 3.960 0.031 0.000 0.296 453 G C -1.867 173.052 174.900 0.031 0.000 1.258 453 G CA -0.520 44.598 45.100 0.029 0.000 0.868 453 G HN 0.509 nan 8.290 nan 0.000 0.488 454 K N -1.266 119.156 120.400 0.036 0.000 2.548 454 K HA 0.812 5.151 4.320 0.031 0.000 0.282 454 K C -1.246 175.383 176.600 0.049 0.000 1.006 454 K CA -0.434 55.875 56.287 0.038 0.000 0.892 454 K CB 2.659 35.175 32.500 0.026 0.000 1.499 454 K HN 1.640 nan 8.250 nan 0.000 0.433 455 A N 0.302 123.156 122.820 0.057 0.000 2.572 455 A HA 0.708 5.047 4.320 0.031 0.000 0.303 455 A C -0.967 176.674 177.584 0.096 0.000 1.059 455 A CA 0.019 52.103 52.037 0.077 0.000 0.788 455 A CB 1.382 20.436 19.000 0.090 0.000 1.282 455 A HN 0.857 nan 8.150 nan 0.000 0.397 456 G N 0.090 108.959 108.800 0.115 0.000 2.588 456 G HA2 0.833 4.812 3.960 0.031 0.000 0.281 456 G HA3 0.833 4.812 3.960 0.031 0.000 0.281 456 G C -1.131 173.921 174.900 0.253 0.000 1.223 456 G CA 0.433 45.626 45.100 0.155 0.000 0.871 456 G HN 2.157 nan 8.290 nan 0.000 0.492 457 Y N -2.598 117.760 120.300 0.096 0.000 2.705 457 Y HA 0.784 5.353 4.550 0.032 0.000 0.332 457 Y C -1.168 174.767 175.900 0.059 0.000 1.221 457 Y CA -1.581 56.595 58.100 0.128 0.000 1.059 457 Y CB 1.770 40.390 38.460 0.266 0.000 1.298 457 Y HN 0.618 nan 8.280 nan 0.000 0.459 458 V N 1.759 121.792 119.914 0.199 0.000 2.568 458 V HA 0.320 4.459 4.120 0.031 0.000 0.276 458 V C 0.009 176.140 176.094 0.062 0.000 1.002 458 V CA -0.173 62.139 62.300 0.020 0.000 0.879 458 V CB 0.720 32.520 31.823 -0.037 0.000 1.040 458 V HN 1.120 nan 8.190 nan 0.000 0.457 459 T N 0.604 115.138 114.554 -0.033 0.000 2.726 459 T HA 0.117 4.486 4.350 0.031 0.000 0.294 459 T C 1.442 176.091 174.700 -0.086 0.000 1.013 459 T CA 0.378 62.385 62.100 -0.156 0.000 0.996 459 T CB 0.721 69.254 68.868 -0.557 0.000 1.016 459 T HN 0.651 nan 8.240 nan 0.000 0.529 460 N N 1.327 120.005 118.700 -0.038 0.000 2.244 460 N HA -0.175 4.584 4.740 0.031 0.000 0.183 460 N C 1.297 176.775 175.510 -0.053 0.000 1.016 460 N CA 0.923 53.953 53.050 -0.033 0.000 0.866 460 N CB -0.543 37.965 38.487 0.036 0.000 0.980 460 N HN 0.873 nan 8.380 nan 0.000 0.430 461 R N -0.199 120.262 120.500 -0.065 0.000 3.541 461 R HA 0.427 4.786 4.340 0.031 0.000 0.277 461 R C 0.800 177.061 176.300 -0.065 0.000 1.539 461 R CA 0.225 56.291 56.100 -0.056 0.000 1.338 461 R CB -0.371 29.904 30.300 -0.042 0.000 1.343 461 R HN 0.177 nan 8.270 nan 0.000 0.623 462 G N 1.396 110.153 108.800 -0.072 0.000 3.329 462 G HA2 -0.416 3.563 3.960 0.031 0.000 0.220 462 G HA3 -0.416 3.563 3.960 0.031 0.000 0.220 462 G C 0.334 175.186 174.900 -0.080 0.000 1.358 462 G CA 0.182 45.240 45.100 -0.069 0.000 0.856 462 G HN 0.546 nan 8.290 nan 0.000 0.551 463 R N 2.272 122.728 120.500 -0.074 0.000 2.598 463 R HA 0.258 4.616 4.340 0.031 0.000 0.266 463 R C 0.449 176.681 176.300 -0.114 0.000 0.977 463 R CA 1.857 57.926 56.100 -0.051 0.000 1.097 463 R CB -0.095 30.210 30.300 0.008 0.000 0.911 463 R HN 0.811 nan 8.270 nan 0.000 0.419 464 Q N 1.396 121.068 119.800 -0.213 0.000 2.647 464 Q HA 0.450 4.809 4.340 0.031 0.000 0.283 464 Q C -1.692 173.988 176.000 -0.534 0.000 0.943 464 Q CA -1.255 54.273 55.803 -0.457 0.000 0.813 464 Q CB 1.914 30.497 28.738 -0.258 0.000 1.477 464 Q HN 0.526 nan 8.270 nan 0.000 0.393 465 K N -0.128 119.838 120.400 -0.722 0.000 2.454 465 K HA 0.845 5.183 4.320 0.031 0.000 0.279 465 K C -2.042 174.386 176.600 -0.286 0.000 1.020 465 K CA -0.281 55.742 56.287 -0.440 0.000 0.850 465 K CB 2.631 34.880 32.500 -0.417 0.000 1.529 465 K HN 0.809 nan 8.250 nan 0.000 0.390 466 V N -0.289 119.547 119.914 -0.130 0.000 3.097 466 V HA 0.565 4.703 4.120 0.031 0.000 0.263 466 V C -2.206 173.883 176.094 -0.008 0.000 1.857 466 V CA -0.472 61.799 62.300 -0.049 0.000 0.960 466 V CB 1.649 33.442 31.823 -0.051 0.000 1.360 466 V HN 0.562 nan 8.190 nan 0.000 0.456 467 V N 2.520 122.444 119.914 0.018 0.000 2.950 467 V HA 0.580 4.719 4.120 0.031 0.000 0.295 467 V C -0.292 175.820 176.094 0.030 0.000 1.297 467 V CA 0.043 62.360 62.300 0.027 0.000 0.962 467 V CB 2.539 34.390 31.823 0.046 0.000 1.081 467 V HN 1.245 nan 8.190 nan 0.000 0.432 468 T N 3.088 117.657 114.554 0.025 0.000 2.749 468 T HA 0.741 5.110 4.350 0.031 0.000 0.295 468 T C -0.557 174.161 174.700 0.031 0.000 0.936 468 T CA -0.392 61.723 62.100 0.024 0.000 1.060 468 T CB 0.589 69.468 68.868 0.017 0.000 0.904 468 T HN 0.401 nan 8.240 nan 0.000 0.500 469 L N 3.458 124.701 121.223 0.034 0.000 2.296 469 L HA 0.384 4.742 4.340 0.031 0.000 0.286 469 L C 0.410 177.297 176.870 0.030 0.000 1.023 469 L CA -0.766 54.096 54.840 0.037 0.000 0.812 469 L CB 1.655 43.741 42.059 0.044 0.000 1.223 469 L HN 0.731 nan 8.230 nan 0.000 0.421 470 T N 1.881 116.452 114.554 0.028 0.000 2.727 470 T HA 0.176 4.545 4.350 0.031 0.000 0.298 470 T C -0.308 174.405 174.700 0.023 0.000 0.942 470 T CA -0.019 62.094 62.100 0.023 0.000 0.997 470 T CB 0.130 69.010 68.868 0.021 0.000 0.917 470 T HN 0.734 nan 8.240 nan 0.000 0.487 471 D N 2.145 122.557 120.400 0.020 0.000 3.639 471 D HA -0.131 4.527 4.640 0.031 0.000 0.253 471 D C -0.073 176.240 176.300 0.021 0.000 1.049 471 D CA 0.704 54.715 54.000 0.018 0.000 1.059 471 D CB -0.827 39.983 40.800 0.017 0.000 0.953 471 D HN 0.577 nan 8.370 nan 0.000 0.420 472 T N -0.099 114.468 114.554 0.021 0.000 2.626 472 T HA 0.849 5.218 4.350 0.031 0.000 0.279 472 T C -0.104 174.607 174.700 0.019 0.000 0.983 472 T CA -0.681 61.433 62.100 0.024 0.000 1.059 472 T CB 2.053 70.941 68.868 0.033 0.000 1.396 472 T HN 0.096 nan 8.240 nan 0.000 0.519 473 T N 0.522 115.088 114.554 0.019 0.000 2.865 473 T HA 0.366 4.734 4.350 0.031 0.000 0.294 473 T C 1.233 175.944 174.700 0.019 0.000 1.119 473 T CA -0.509 61.597 62.100 0.011 0.000 1.007 473 T CB 1.707 70.573 68.868 -0.003 0.000 1.225 473 T HN 0.812 nan 8.240 nan 0.000 0.515 474 N N 1.270 119.978 118.700 0.014 0.000 2.061 474 N HA -0.227 4.531 4.740 0.031 0.000 0.193 474 N C 1.663 177.198 175.510 0.040 0.000 1.030 474 N CA 2.077 55.143 53.050 0.027 0.000 0.856 474 N CB -0.280 38.221 38.487 0.023 0.000 1.023 474 N HN 0.587 nan 8.380 nan 0.000 0.424 475 Q N 0.762 120.577 119.800 0.025 0.000 1.900 475 Q HA -0.278 4.080 4.340 0.031 0.000 0.219 475 Q C 1.746 177.800 176.000 0.092 0.000 1.012 475 Q CA 2.302 58.146 55.803 0.068 0.000 0.876 475 Q CB -0.252 28.492 28.738 0.010 0.000 0.952 475 Q HN 0.509 nan 8.270 nan 0.000 0.419 476 K N -0.430 120.011 120.400 0.069 0.000 2.090 476 K HA -0.266 4.073 4.320 0.031 0.000 0.218 476 K C 2.241 178.884 176.600 0.072 0.000 1.055 476 K CA 2.525 58.851 56.287 0.064 0.000 0.941 476 K CB -0.761 31.766 32.500 0.045 0.000 0.722 476 K HN 0.594 nan 8.250 nan 0.000 0.458 477 T N -0.161 114.433 114.554 0.067 0.000 2.580 477 T HA -0.240 4.128 4.350 0.031 0.000 0.265 477 T C 1.729 176.479 174.700 0.084 0.000 1.063 477 T CA 1.650 63.794 62.100 0.073 0.000 1.170 477 T CB -0.686 68.218 68.868 0.060 0.000 0.863 477 T HN 0.348 nan 8.240 nan 0.000 0.418 478 E N 1.512 121.761 120.200 0.081 0.000 2.068 478 E HA -0.178 4.191 4.350 0.031 0.000 0.207 478 E C 2.324 178.976 176.600 0.087 0.000 1.032 478 E CA 1.830 58.280 56.400 0.084 0.000 0.839 478 E CB -0.663 29.094 29.700 0.095 0.000 0.758 478 E HN 0.473 nan 8.360 nan 0.000 0.457 479 L N 0.442 121.719 121.223 0.090 0.000 1.971 479 L HA -0.308 4.051 4.340 0.031 0.000 0.215 479 L C 2.779 179.718 176.870 0.114 0.000 1.072 479 L CA 1.666 56.552 54.840 0.078 0.000 0.758 479 L CB -0.596 41.501 42.059 0.063 0.000 0.889 479 L HN 0.158 nan 8.230 nan 0.000 0.433 480 Q N -0.436 119.444 119.800 0.134 0.000 2.173 480 Q HA -0.244 4.115 4.340 0.031 0.000 0.208 480 Q C 2.241 178.363 176.000 0.203 0.000 0.989 480 Q CA 2.058 57.993 55.803 0.220 0.000 0.872 480 Q CB -0.322 28.523 28.738 0.177 0.000 0.909 480 Q HN 0.552 nan 8.270 nan 0.000 0.420 481 A N 0.513 123.418 122.820 0.143 0.000 1.849 481 A HA -0.249 4.089 4.320 0.031 0.000 0.217 481 A C 1.989 179.638 177.584 0.107 0.000 1.202 481 A CA 1.899 54.017 52.037 0.135 0.000 0.629 481 A CB -0.977 18.090 19.000 0.112 0.000 0.834 481 A HN 0.446 nan 8.150 nan 0.000 0.447 482 I N -1.823 118.794 120.570 0.078 0.000 2.423 482 I HA -0.251 3.938 4.170 0.031 0.000 0.254 482 I C 2.473 178.605 176.117 0.026 0.000 1.151 482 I CA 1.576 62.886 61.300 0.017 0.000 1.421 482 I CB -0.470 37.536 38.000 0.010 0.000 1.079 482 I HN 0.558 nan 8.210 nan 0.000 0.431 483 Y N 2.021 122.291 120.300 -0.050 0.000 2.109 483 Y HA -0.206 4.362 4.550 0.030 0.000 0.285 483 Y C 2.305 178.162 175.900 -0.072 0.000 1.131 483 Y CA 1.417 59.483 58.100 -0.056 0.000 1.121 483 Y CB -0.758 37.692 38.460 -0.016 0.000 0.987 483 Y HN -0.023 nan 8.280 nan 0.000 0.495 484 L N 0.150 121.244 121.223 -0.216 0.000 2.013 484 L HA -0.304 4.055 4.340 0.031 0.000 0.212 484 L C 2.810 179.498 176.870 -0.303 0.000 1.073 484 L CA 1.574 56.262 54.840 -0.253 0.000 0.753 484 L CB -1.214 40.869 42.059 0.041 0.000 0.890 484 L HN 0.332 nan 8.230 nan 0.000 0.432 485 A N -0.005 122.630 122.820 -0.309 0.000 1.927 485 A HA -0.248 4.091 4.320 0.031 0.000 0.220 485 A C 2.232 179.315 177.584 -0.835 0.000 1.185 485 A CA 2.099 53.732 52.037 -0.674 0.000 0.639 485 A CB -0.847 17.888 19.000 -0.442 0.000 0.820 485 A HN 0.411 nan 8.150 nan 0.000 0.451 486 L N -1.126 119.799 121.223 -0.497 0.000 2.179 486 L HA -0.178 4.180 4.340 0.031 0.000 0.208 486 L C 2.847 179.519 176.870 -0.330 0.000 1.096 486 L CA 1.209 55.811 54.840 -0.397 0.000 0.779 486 L CB -0.466 41.464 42.059 -0.215 0.000 0.922 486 L HN 0.473 nan 8.230 nan 0.000 0.443 487 Q N 0.142 119.728 119.800 -0.357 0.000 2.002 487 Q HA -0.181 4.178 4.340 0.031 0.000 0.204 487 Q C 0.437 176.335 176.000 -0.170 0.000 0.988 487 Q CA 1.407 57.044 55.803 -0.277 0.000 0.843 487 Q CB -0.228 28.305 28.738 -0.342 0.000 0.908 487 Q HN 0.449 nan 8.270 nan 0.000 0.420 488 D N 1.122 121.430 120.400 -0.154 0.000 2.856 488 D HA 0.052 4.710 4.640 0.031 0.000 0.242 488 D C -0.243 176.100 176.300 0.071 0.000 1.226 488 D CA 0.179 54.181 54.000 0.002 0.000 0.855 488 D CB -0.196 40.692 40.800 0.147 0.000 1.065 488 D HN 0.122 nan 8.370 nan 0.000 0.462 489 S N -2.162 113.506 115.700 -0.054 0.000 2.685 489 S HA 0.766 5.255 4.470 0.031 0.000 0.282 489 S C 0.424 175.028 174.600 0.006 0.000 1.159 489 S CA -1.010 57.203 58.200 0.022 0.000 0.833 489 S CB 1.834 64.799 63.200 -0.391 0.000 1.151 489 S HN 0.099 nan 8.310 nan 0.000 0.485 490 G N -0.342 108.486 108.800 0.047 0.000 2.508 490 G HA2 0.478 4.456 3.960 0.031 0.000 0.278 490 G HA3 0.478 4.456 3.960 0.031 0.000 0.278 490 G C 0.473 175.370 174.900 -0.006 0.000 1.389 490 G CA -0.990 44.126 45.100 0.026 0.000 1.050 490 G HN 0.703 nan 8.290 nan 0.000 0.522 491 L N -0.604 120.620 121.223 0.003 0.000 2.456 491 L HA 0.076 4.435 4.340 0.031 0.000 0.224 491 L C 0.675 177.546 176.870 0.002 0.000 1.148 491 L CA 1.020 55.859 54.840 -0.002 0.000 0.825 491 L CB -0.239 41.825 42.059 0.008 0.000 0.937 491 L HN 0.440 nan 8.230 nan 0.000 0.450 492 E N -0.680 119.527 120.200 0.011 0.000 2.241 492 E HA 0.539 4.907 4.350 0.031 0.000 0.263 492 E C -1.280 175.336 176.600 0.027 0.000 0.882 492 E CA -0.386 56.027 56.400 0.023 0.000 0.769 492 E CB 2.582 32.305 29.700 0.038 0.000 1.185 492 E HN -0.189 nan 8.360 nan 0.000 0.415 493 V N 2.063 121.980 119.914 0.006 0.000 3.007 493 V HA 0.455 4.593 4.120 0.031 0.000 0.311 493 V C -0.672 175.447 176.094 0.042 0.000 1.120 493 V CA -1.178 61.120 62.300 -0.005 0.000 0.980 493 V CB 2.350 34.050 31.823 -0.204 0.000 1.033 493 V HN 0.605 nan 8.190 nan 0.000 0.429 494 N N 2.744 121.506 118.700 0.104 0.000 2.407 494 N HA 0.683 5.442 4.740 0.031 0.000 0.277 494 N C -1.301 174.257 175.510 0.080 0.000 0.995 494 N CA -0.235 52.901 53.050 0.143 0.000 0.903 494 N CB 2.503 41.103 38.487 0.188 0.000 1.218 494 N HN 0.608 nan 8.380 nan 0.000 0.487 495 I N 1.682 122.240 120.570 -0.020 0.000 2.439 495 I HA 0.261 4.450 4.170 0.031 0.000 0.285 495 I C -0.092 175.950 176.117 -0.125 0.000 1.021 495 I CA -1.172 60.087 61.300 -0.067 0.000 1.091 495 I CB 2.107 40.028 38.000 -0.132 0.000 1.242 495 I HN 0.136 nan 8.210 nan 0.000 0.439 496 V N 3.307 123.111 119.914 -0.183 0.000 2.435 496 V HA 0.836 4.974 4.120 0.031 0.000 0.290 496 V C -0.452 175.541 176.094 -0.170 0.000 1.030 496 V CA 0.206 62.360 62.300 -0.243 0.000 0.881 496 V CB 1.712 33.267 31.823 -0.447 0.000 0.983 496 V HN 0.843 nan 8.190 nan 0.000 0.445 497 T N 2.296 116.761 114.554 -0.147 0.000 2.812 497 T HA 0.502 4.870 4.350 0.031 0.000 0.294 497 T C -0.439 174.091 174.700 -0.283 0.000 1.159 497 T CA 0.187 62.215 62.100 -0.120 0.000 1.008 497 T CB 2.185 71.039 68.868 -0.024 0.000 1.289 497 T HN 0.939 nan 8.240 nan 0.000 0.514 498 D N 0.256 120.503 120.400 -0.255 0.000 2.513 498 D HA 0.143 4.801 4.640 0.031 0.000 0.222 498 D C 0.116 176.448 176.300 0.054 0.000 1.210 498 D CA -0.273 53.444 54.000 -0.470 0.000 0.825 498 D CB 0.295 40.824 40.800 -0.452 0.000 1.037 498 D HN 0.271 nan 8.370 nan 0.000 0.506 499 S N 1.359 117.192 115.700 0.221 0.000 2.485 499 S HA 0.052 4.541 4.470 0.031 0.000 0.312 499 S C 1.504 176.329 174.600 0.375 0.000 1.102 499 S CA -0.431 57.935 58.200 0.277 0.000 1.066 499 S CB 0.794 64.100 63.200 0.177 0.000 1.102 499 S HN 0.168 nan 8.310 nan 0.000 0.519 500 Q N 3.861 123.914 119.800 0.422 0.000 2.152 500 Q HA -0.251 4.107 4.340 0.031 0.000 0.206 500 Q C 1.436 177.403 176.000 -0.055 0.000 0.985 500 Q CA 1.781 57.582 55.803 -0.003 0.000 0.863 500 Q CB -0.659 28.030 28.738 -0.080 0.000 0.904 500 Q HN 0.892 nan 8.270 nan 0.000 0.422 501 Y N 1.828 122.099 120.300 -0.049 0.000 2.089 501 Y HA -0.226 4.343 4.550 0.032 0.000 0.282 501 Y C 2.564 178.408 175.900 -0.093 0.000 1.139 501 Y CA 1.501 59.549 58.100 -0.087 0.000 1.123 501 Y CB -0.797 37.632 38.460 -0.052 0.000 0.980 501 Y HN 0.148 nan 8.280 nan 0.000 0.493 502 A N 1.787 124.511 122.820 -0.160 0.000 1.873 502 A HA -0.217 4.121 4.320 0.031 0.000 0.218 502 A C 2.397 179.845 177.584 -0.226 0.000 1.193 502 A CA 1.851 53.747 52.037 -0.234 0.000 0.629 502 A CB -1.439 17.549 19.000 -0.021 0.000 0.826 502 A HN 0.640 nan 8.150 nan 0.000 0.447 503 L N -0.442 120.714 121.223 -0.113 0.000 1.957 503 L HA -0.255 4.104 4.340 0.031 0.000 0.228 503 L C 2.514 179.250 176.870 -0.224 0.000 1.086 503 L CA 2.888 57.647 54.840 -0.135 0.000 0.796 503 L CB -1.630 40.307 42.059 -0.202 0.000 0.900 503 L HN 0.454 nan 8.230 nan 0.000 0.439 504 G N 0.101 108.723 108.800 -0.297 0.000 2.631 504 G HA2 -0.353 3.626 3.960 0.031 0.000 0.219 504 G HA3 -0.353 3.626 3.960 0.031 0.000 0.219 504 G C 1.629 176.360 174.900 -0.280 0.000 1.214 504 G CA 1.394 46.308 45.100 -0.310 0.000 0.785 504 G HN 0.537 nan 8.290 nan 0.000 0.596 505 I N 0.705 121.027 120.570 -0.414 0.000 2.094 505 I HA -0.332 3.856 4.170 0.031 0.000 0.236 505 I C 2.824 178.844 176.117 -0.163 0.000 1.016 505 I CA 1.821 62.855 61.300 -0.445 0.000 1.294 505 I CB -0.351 37.275 38.000 -0.623 0.000 1.006 505 I HN 0.232 nan 8.210 nan 0.000 0.397 506 I N -0.209 120.276 120.570 -0.141 0.000 2.142 506 I HA -0.325 3.864 4.170 0.031 0.000 0.240 506 I C 2.435 178.585 176.117 0.056 0.000 1.078 506 I CA 1.443 62.736 61.300 -0.011 0.000 1.343 506 I CB -0.605 37.364 38.000 -0.051 0.000 1.046 506 I HN 0.357 nan 8.210 nan 0.000 0.405 507 Q N 0.491 120.275 119.800 -0.026 0.000 2.515 507 Q HA -0.139 4.220 4.340 0.031 0.000 0.215 507 Q C 1.825 177.854 176.000 0.049 0.000 0.983 507 Q CA 1.069 56.868 55.803 -0.007 0.000 0.905 507 Q CB -0.092 28.591 28.738 -0.091 0.000 0.961 507 Q HN 0.571 nan 8.270 nan 0.000 0.503 508 A N 0.073 122.947 122.820 0.090 0.000 2.307 508 A HA -0.001 4.338 4.320 0.031 0.000 0.218 508 A C 0.107 177.874 177.584 0.304 0.000 1.228 508 A CA -0.225 51.949 52.037 0.228 0.000 0.857 508 A CB 0.168 19.329 19.000 0.269 0.000 0.897 508 A HN 0.353 nan 8.150 nan 0.000 0.495 509 Q N -0.086 119.859 119.800 0.241 0.000 2.417 509 Q HA -0.148 4.211 4.340 0.031 0.000 0.368 509 Q C -2.300 173.758 176.000 0.098 0.000 1.359 509 Q CA 0.496 56.413 55.803 0.190 0.000 1.122 509 Q CB -1.365 27.352 28.738 -0.034 0.000 1.295 509 Q HN 0.590 nan 8.270 nan 0.000 0.337 510 P HA 0.105 nan 4.420 nan 0.000 0.288 510 P C -0.513 176.868 177.300 0.135 0.000 1.267 510 P CA -0.268 62.921 63.100 0.149 0.000 0.815 510 P CB 1.076 32.899 31.700 0.205 0.000 0.989 511 D N 1.115 121.475 120.400 -0.066 0.000 2.643 511 D HA 0.140 4.798 4.640 0.031 0.000 0.244 511 D C 0.053 176.235 176.300 -0.196 0.000 1.257 511 D CA -0.292 53.610 54.000 -0.163 0.000 0.831 511 D CB 0.012 40.355 40.800 -0.762 0.000 1.043 511 D HN 0.504 nan 8.370 nan 0.000 0.488 512 Q N -1.604 118.171 119.800 -0.042 0.000 2.837 512 Q HA 0.382 4.741 4.340 0.031 0.000 0.239 512 Q C -1.754 174.269 176.000 0.039 0.000 1.001 512 Q CA -0.861 54.936 55.803 -0.010 0.000 0.960 512 Q CB 0.357 29.051 28.738 -0.073 0.000 1.923 512 Q HN 0.182 nan 8.270 nan 0.000 0.471 513 S N 0.122 115.856 115.700 0.056 0.000 2.790 513 S HA 0.386 4.874 4.470 0.031 0.000 0.292 513 S C 0.147 174.786 174.600 0.065 0.000 1.197 513 S CA -0.042 58.207 58.200 0.081 0.000 0.851 513 S CB 1.561 64.824 63.200 0.105 0.000 1.217 513 S HN 0.875 nan 8.310 nan 0.000 0.526 514 E N 0.408 120.656 120.200 0.079 0.000 2.190 514 E HA 0.141 4.510 4.350 0.031 0.000 0.191 514 E C 0.406 177.038 176.600 0.053 0.000 0.978 514 E CA 0.330 56.768 56.400 0.063 0.000 0.839 514 E CB 0.156 29.901 29.700 0.075 0.000 0.787 514 E HN 0.535 nan 8.360 nan 0.000 0.473 515 S N 0.730 116.466 115.700 0.060 0.000 2.448 515 S HA 0.028 4.517 4.470 0.031 0.000 0.279 515 S C 0.670 175.277 174.600 0.011 0.000 1.195 515 S CA -0.407 57.817 58.200 0.040 0.000 1.051 515 S CB 1.184 64.416 63.200 0.054 0.000 0.948 515 S HN 0.287 nan 8.310 nan 0.000 0.493 516 E N 4.799 124.998 120.200 -0.002 0.000 2.049 516 E HA -0.172 4.196 4.350 0.031 0.000 0.198 516 E C 1.725 178.280 176.600 -0.075 0.000 1.007 516 E CA 1.756 58.141 56.400 -0.026 0.000 0.809 516 E CB -0.436 29.249 29.700 -0.025 0.000 0.749 516 E HN 0.802 nan 8.360 nan 0.000 0.450 517 L N -0.311 120.860 121.223 -0.087 0.000 2.021 517 L HA -0.245 4.114 4.340 0.031 0.000 0.215 517 L C 2.329 179.098 176.870 -0.168 0.000 1.074 517 L CA 1.727 56.470 54.840 -0.161 0.000 0.760 517 L CB -0.371 41.638 42.059 -0.083 0.000 0.889 517 L HN 0.166 nan 8.230 nan 0.000 0.433 518 V N 0.112 119.982 119.914 -0.073 0.000 2.261 518 V HA -0.324 3.815 4.120 0.031 0.000 0.246 518 V C 2.268 178.331 176.094 -0.051 0.000 1.047 518 V CA 2.083 64.352 62.300 -0.050 0.000 1.015 518 V CB -0.887 30.933 31.823 -0.006 0.000 0.642 518 V HN 0.532 nan 8.190 nan 0.000 0.446 519 N N 0.040 118.721 118.700 -0.032 0.000 2.091 519 N HA -0.235 4.523 4.740 0.031 0.000 0.193 519 N C 1.894 177.379 175.510 -0.041 0.000 1.021 519 N CA 1.680 54.727 53.050 -0.004 0.000 0.862 519 N CB -0.319 38.170 38.487 0.003 0.000 1.018 519 N HN 0.579 nan 8.380 nan 0.000 0.429 520 Q N 0.846 120.552 119.800 -0.157 0.000 1.985 520 Q HA -0.115 4.244 4.340 0.031 0.000 0.207 520 Q C 2.428 178.328 176.000 -0.166 0.000 0.996 520 Q CA 1.084 56.715 55.803 -0.288 0.000 0.851 520 Q CB -0.633 27.640 28.738 -0.775 0.000 0.921 520 Q HN 0.484 nan 8.270 nan 0.000 0.418 521 I N 0.929 121.390 120.570 -0.181 0.000 2.194 521 I HA -0.312 3.877 4.170 0.031 0.000 0.246 521 I C 2.439 178.530 176.117 -0.043 0.000 1.093 521 I CA 1.212 62.492 61.300 -0.034 0.000 1.355 521 I CB -0.530 37.441 38.000 -0.049 0.000 1.046 521 I HN 0.164 nan 8.210 nan 0.000 0.413 522 I N 0.176 120.734 120.570 -0.020 0.000 2.208 522 I HA -0.246 3.942 4.170 0.031 0.000 0.245 522 I C 2.586 178.739 176.117 0.060 0.000 1.097 522 I CA 1.152 62.470 61.300 0.030 0.000 1.363 522 I CB -0.678 37.425 38.000 0.172 0.000 1.051 522 I HN 0.241 nan 8.210 nan 0.000 0.413 523 E N 1.080 121.322 120.200 0.070 0.000 2.021 523 E HA -0.247 4.121 4.350 0.031 0.000 0.200 523 E C 2.191 178.815 176.600 0.039 0.000 1.015 523 E CA 1.385 57.828 56.400 0.072 0.000 0.824 523 E CB -0.587 29.152 29.700 0.064 0.000 0.762 523 E HN 0.516 nan 8.360 nan 0.000 0.454 524 Q N 0.334 120.162 119.800 0.048 0.000 2.077 524 Q HA -0.139 4.220 4.340 0.031 0.000 0.206 524 Q C 2.621 178.586 176.000 -0.058 0.000 0.989 524 Q CA 0.956 56.772 55.803 0.021 0.000 0.853 524 Q CB -0.538 28.251 28.738 0.085 0.000 0.907 524 Q HN 0.349 nan 8.270 nan 0.000 0.418 525 L N 0.248 121.392 121.223 -0.132 0.000 2.013 525 L HA -0.234 4.125 4.340 0.031 0.000 0.212 525 L C 2.498 179.269 176.870 -0.166 0.000 1.073 525 L CA 1.143 55.817 54.840 -0.276 0.000 0.753 525 L CB -0.583 41.072 42.059 -0.672 0.000 0.890 525 L HN 0.217 nan 8.230 nan 0.000 0.432 526 I N -0.279 120.256 120.570 -0.057 0.000 2.208 526 I HA -0.337 3.851 4.170 0.031 0.000 0.245 526 I C 2.496 178.629 176.117 0.025 0.000 1.097 526 I CA 1.414 62.762 61.300 0.080 0.000 1.363 526 I CB -0.462 37.603 38.000 0.108 0.000 1.051 526 I HN 0.261 nan 8.210 nan 0.000 0.413 527 K N 0.824 121.220 120.400 -0.006 0.000 2.218 527 K HA -0.138 4.201 4.320 0.031 0.000 0.205 527 K C 0.657 177.250 176.600 -0.012 0.000 1.046 527 K CA 0.915 57.194 56.287 -0.013 0.000 0.933 527 K CB -0.112 32.378 32.500 -0.017 0.000 0.728 527 K HN 0.294 nan 8.250 nan 0.000 0.454 528 K N 0.726 121.115 120.400 -0.017 0.000 2.098 528 K HA 0.096 4.435 4.320 0.031 0.000 0.244 528 K C 0.866 177.476 176.600 0.018 0.000 1.014 528 K CA 0.048 56.329 56.287 -0.011 0.000 0.917 528 K CB 0.698 33.179 32.500 -0.031 0.000 1.072 528 K HN 0.044 nan 8.250 nan 0.000 0.477 529 E N 0.634 120.846 120.200 0.020 0.000 2.364 529 E HA 0.032 4.400 4.350 0.031 0.000 0.196 529 E C -0.388 176.241 176.600 0.047 0.000 0.990 529 E CA 0.641 57.062 56.400 0.034 0.000 0.886 529 E CB 0.503 30.220 29.700 0.027 0.000 0.866 529 E HN 0.296 nan 8.360 nan 0.000 0.493 530 K N 0.634 121.059 120.400 0.042 0.000 2.561 530 K HA 0.378 4.716 4.320 0.031 0.000 0.254 530 K C -1.665 174.965 176.600 0.051 0.000 0.942 530 K CA -0.344 55.978 56.287 0.058 0.000 0.818 530 K CB 2.969 35.503 32.500 0.056 0.000 1.306 530 K HN -0.208 nan 8.250 nan 0.000 0.435 531 V N 2.983 122.939 119.914 0.071 0.000 2.623 531 V HA 0.322 4.461 4.120 0.031 0.000 0.304 531 V C -1.603 174.561 176.094 0.116 0.000 1.054 531 V CA -0.904 61.427 62.300 0.050 0.000 0.882 531 V CB 1.652 33.463 31.823 -0.020 0.000 1.002 531 V HN 0.722 nan 8.190 nan 0.000 0.424 532 Y N 5.531 125.826 120.300 -0.007 0.000 2.328 532 Y HA 0.744 5.312 4.550 0.030 0.000 0.333 532 Y C -0.989 174.905 175.900 -0.011 0.000 0.958 532 Y CA -0.998 57.104 58.100 0.002 0.000 1.167 532 Y CB 1.545 40.008 38.460 0.005 0.000 1.151 532 Y HN 0.583 nan 8.280 nan 0.000 0.470 533 L N 5.700 126.572 121.223 -0.586 0.000 2.307 533 L HA 0.829 5.187 4.340 0.031 0.000 0.282 533 L C -0.498 175.907 176.870 -0.775 0.000 1.051 533 L CA -0.189 54.358 54.840 -0.488 0.000 0.804 533 L CB 1.199 43.107 42.059 -0.252 0.000 1.197 533 L HN 0.799 nan 8.230 nan 0.000 0.431 534 A N 3.621 126.174 122.820 -0.446 0.000 2.454 534 A HA 0.739 5.078 4.320 0.031 0.000 0.302 534 A C -2.075 175.487 177.584 -0.036 0.000 1.079 534 A CA -0.528 51.349 52.037 -0.266 0.000 0.731 534 A CB 1.035 19.958 19.000 -0.129 0.000 1.299 534 A HN 0.735 nan 8.150 nan 0.000 0.413 535 W N 1.658 122.868 121.300 -0.150 0.000 2.998 535 W HA 0.605 5.283 4.660 0.031 0.000 0.335 535 W C -1.276 175.200 176.519 -0.072 0.000 1.110 535 W CA -0.518 56.761 57.345 -0.109 0.000 1.230 535 W CB 1.994 31.390 29.460 -0.106 0.000 1.405 535 W HN 1.003 nan 8.180 nan 0.000 0.493 536 V N 2.932 122.198 119.914 -1.081 0.000 3.114 536 V HA 0.738 4.877 4.120 0.031 0.000 0.308 536 V C -2.655 172.461 176.094 -1.630 0.000 1.168 536 V CA -2.838 58.843 62.300 -1.033 0.000 1.015 536 V CB 1.808 33.362 31.823 -0.448 0.000 1.050 536 V HN 0.502 nan 8.190 nan 0.000 0.433 537 P HA 0.342 nan 4.420 nan 0.000 0.271 537 P C -0.106 176.957 177.300 -0.395 0.000 1.216 537 P CA 0.439 63.175 63.100 -0.608 0.000 0.771 537 P CB 1.191 32.785 31.700 -0.176 0.000 0.864 538 A N 3.556 126.168 122.820 -0.346 0.000 2.296 538 A HA 0.326 4.664 4.320 0.031 0.000 0.264 538 A C 0.902 178.316 177.584 -0.283 0.000 1.097 538 A CA 0.061 51.871 52.037 -0.378 0.000 0.811 538 A CB -0.548 18.124 19.000 -0.545 0.000 1.072 538 A HN 0.802 nan 8.150 nan 0.000 0.495 539 H N -1.979 117.068 119.070 -0.039 0.000 4.807 539 H HA -0.148 4.426 4.556 0.031 0.000 0.103 539 H C 0.290 175.604 175.328 -0.023 0.000 0.622 539 H CA 1.703 57.738 56.048 -0.021 0.000 1.203 539 H CB -1.560 28.197 29.762 -0.009 0.000 0.637 539 H HN 0.630 nan 8.280 nan 0.000 0.601 540 K N 0.951 121.382 120.400 0.052 0.000 2.336 540 K HA 0.272 4.610 4.320 0.031 0.000 0.262 540 K C 1.758 178.364 176.600 0.010 0.000 0.992 540 K CA 0.805 57.106 56.287 0.024 0.000 0.927 540 K CB 0.135 32.629 32.500 -0.010 0.000 0.956 540 K HN 0.382 nan 8.250 nan 0.000 0.495 541 G N 1.608 110.414 108.800 0.011 0.000 2.653 541 G HA2 -0.128 3.850 3.960 0.031 0.000 0.212 541 G HA3 -0.128 3.850 3.960 0.031 0.000 0.212 541 G C 0.303 175.203 174.900 -0.000 0.000 1.138 541 G CA -0.069 45.034 45.100 0.006 0.000 0.782 541 G HN 0.607 nan 8.290 nan 0.000 0.535 542 I N 2.376 122.941 120.570 -0.007 0.000 3.247 542 I HA -0.093 4.095 4.170 0.031 0.000 0.309 542 I C 1.711 177.838 176.117 0.017 0.000 1.246 542 I CA -0.037 61.263 61.300 -0.001 0.000 1.384 542 I CB -0.594 37.388 38.000 -0.029 0.000 1.401 542 I HN 0.116 nan 8.210 nan 0.000 0.520 543 G N 4.539 113.349 108.800 0.017 0.000 2.707 543 G HA2 0.247 4.225 3.960 0.031 0.000 0.231 543 G HA3 0.247 4.225 3.960 0.031 0.000 0.231 543 G C 1.092 175.991 174.900 -0.001 0.000 1.246 543 G CA 0.099 45.194 45.100 -0.010 0.000 0.852 543 G HN 1.171 nan 8.290 nan 0.000 0.584 544 G N 1.498 110.226 108.800 -0.120 0.000 4.236 544 G HA2 -0.468 3.510 3.960 0.031 0.000 0.222 544 G HA3 -0.468 3.510 3.960 0.031 0.000 0.222 544 G C 1.605 176.536 174.900 0.051 0.000 1.354 544 G CA 1.338 46.315 45.100 -0.204 0.000 0.966 544 G HN 1.185 nan 8.290 nan 0.000 0.624 545 N N 2.128 120.908 118.700 0.135 0.000 2.205 545 N HA -0.059 4.699 4.740 0.031 0.000 0.186 545 N C 2.023 177.541 175.510 0.013 0.000 1.015 545 N CA 2.339 55.425 53.050 0.059 0.000 0.862 545 N CB -0.311 38.171 38.487 -0.009 0.000 0.986 545 N HN 0.856 nan 8.380 nan 0.000 0.429 546 E N -1.185 119.019 120.200 0.006 0.000 2.478 546 E HA -0.087 4.281 4.350 0.031 0.000 0.194 546 E C 1.236 177.834 176.600 -0.003 0.000 1.045 546 E CA 0.214 56.616 56.400 0.002 0.000 0.868 546 E CB 0.038 29.737 29.700 -0.001 0.000 0.885 546 E HN 0.304 nan 8.360 nan 0.000 0.505 547 Q N 0.830 120.622 119.800 -0.014 0.000 2.008 547 Q HA -0.074 4.285 4.340 0.031 0.000 0.196 547 Q C 2.730 178.727 176.000 -0.006 0.000 0.973 547 Q CA 1.942 57.731 55.803 -0.023 0.000 0.826 547 Q CB -0.837 27.870 28.738 -0.051 0.000 0.894 547 Q HN 0.415 nan 8.270 nan 0.000 0.439 548 V N 0.115 120.035 119.914 0.010 0.000 2.332 548 V HA -0.162 3.976 4.120 0.031 0.000 0.248 548 V C 1.429 177.536 176.094 0.021 0.000 1.055 548 V CA 1.373 63.687 62.300 0.023 0.000 1.038 548 V CB -0.825 31.027 31.823 0.049 0.000 0.651 548 V HN 0.134 nan 8.190 nan 0.000 0.450 549 D N 0.000 120.413 120.400 0.021 0.000 6.856 549 D HA 0.000 4.659 4.640 0.031 0.000 0.175 549 D CA 0.000 54.020 54.000 0.034 0.000 0.868 549 D CB 0.000 40.824 40.800 0.040 0.000 0.688 549 D HN 0.000 nan 8.370 nan 0.000 0.683