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 1hqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN KGRQKVVPLT NTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSAGI 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 0.000 177.349 177.300 0.081 0.000 1.155 1 P CA 0.000 63.135 63.100 0.059 0.000 0.800 1 P CB 0.000 31.732 31.700 0.053 0.000 0.726 2 I N -0.905 119.711 120.570 0.075 0.000 2.529 2 I HA 0.473 4.643 4.170 0.000 0.000 0.284 2 I C 0.572 176.746 176.117 0.096 0.000 1.082 2 I CA -0.192 61.162 61.300 0.089 0.000 1.406 2 I CB 1.068 39.113 38.000 0.075 0.000 1.405 2 I HN 0.304 nan 8.210 nan 0.000 0.548 3 S N 6.648 122.416 115.700 0.112 0.000 2.545 3 S HA 0.355 4.825 4.470 0.000 0.000 0.275 3 S C -0.853 173.833 174.600 0.144 0.000 1.299 3 S CA -1.378 56.911 58.200 0.148 0.000 1.048 3 S CB 0.847 64.123 63.200 0.127 0.000 0.938 3 S HN 0.695 nan 8.310 nan 0.000 0.496 4 P HA 0.004 nan 4.420 nan 0.000 0.225 4 P C 0.780 178.182 177.300 0.171 0.000 1.156 4 P CA 0.038 63.233 63.100 0.158 0.000 0.787 4 P CB -0.210 31.577 31.700 0.145 0.000 0.802 5 I N 1.783 122.480 120.570 0.212 0.000 3.075 5 I HA -0.190 3.980 4.170 0.000 0.000 0.320 5 I C -0.054 176.086 176.117 0.039 0.000 1.211 5 I CA 0.219 61.573 61.300 0.090 0.000 1.463 5 I CB 0.033 37.985 38.000 -0.081 0.000 1.308 5 I HN -0.096 nan 8.210 nan 0.000 0.553 6 E N 4.709 124.922 120.200 0.022 0.000 2.415 6 E HA 0.121 4.471 4.350 0.000 0.000 0.263 6 E C 0.044 176.640 176.600 -0.006 0.000 0.995 6 E CA 0.160 56.568 56.400 0.014 0.000 0.915 6 E CB 0.154 29.861 29.700 0.012 0.000 0.951 6 E HN 0.577 nan 8.360 nan 0.000 0.449 7 T N 2.172 116.730 114.554 0.007 0.000 2.806 7 T HA 0.323 4.673 4.350 0.000 0.000 0.290 7 T C 0.018 174.723 174.700 0.010 0.000 0.966 7 T CA -1.011 61.091 62.100 0.003 0.000 1.060 7 T CB 0.364 69.240 68.868 0.014 0.000 0.927 7 T HN 0.394 nan 8.240 nan 0.000 0.485 8 V N 4.889 124.807 119.914 0.006 0.000 2.843 8 V HA 0.528 4.648 4.120 0.000 0.000 0.305 8 V C -2.235 173.887 176.094 0.047 0.000 1.065 8 V CA -1.744 60.571 62.300 0.025 0.000 1.116 8 V CB 0.126 31.968 31.823 0.030 0.000 0.968 8 V HN 0.776 nan 8.190 nan 0.000 0.487 9 P HA 0.368 nan 4.420 nan 0.000 0.287 9 P C -0.802 176.542 177.300 0.072 0.000 1.294 9 P CA -0.151 62.987 63.100 0.063 0.000 0.776 9 P CB 1.397 33.131 31.700 0.057 0.000 0.889 10 V N 5.263 125.201 119.914 0.041 0.000 2.495 10 V HA 0.404 4.524 4.120 0.000 0.000 0.298 10 V C 0.621 176.775 176.094 0.101 0.000 1.031 10 V CA -0.449 61.830 62.300 -0.035 0.000 0.871 10 V CB 1.629 33.257 31.823 -0.324 0.000 0.988 10 V HN 0.594 nan 8.190 nan 0.000 0.432 11 K N 4.599 125.096 120.400 0.162 0.000 2.346 11 K HA 0.841 5.161 4.320 0.000 0.000 0.238 11 K C -1.235 175.579 176.600 0.357 0.000 1.039 11 K CA -1.015 55.481 56.287 0.349 0.000 0.861 11 K CB 2.032 34.646 32.500 0.189 0.000 1.278 11 K HN 0.380 nan 8.250 nan 0.000 0.460 12 L N 1.164 122.568 121.223 0.301 0.000 2.399 12 L HA 0.346 4.686 4.340 0.000 0.000 0.265 12 L C -0.029 176.878 176.870 0.063 0.000 1.089 12 L CA -1.074 53.864 54.840 0.164 0.000 0.802 12 L CB 0.954 43.027 42.059 0.024 0.000 1.180 12 L HN 0.556 nan 8.230 nan 0.000 0.454 13 K N 3.145 123.559 120.400 0.024 0.000 2.437 13 K HA 0.037 4.357 4.320 0.000 0.000 0.277 13 K C -2.162 174.438 176.600 -0.000 0.000 1.073 13 K CA -1.156 55.129 56.287 -0.005 0.000 1.105 13 K CB -0.332 32.160 32.500 -0.013 0.000 0.881 13 K HN 0.321 nan 8.250 nan 0.000 0.475 14 P HA -0.245 nan 4.420 nan 0.000 0.262 14 P C 0.659 177.959 177.300 0.000 0.000 1.126 14 P CA 1.339 64.442 63.100 0.005 0.000 0.755 14 P CB 0.184 31.884 31.700 0.001 0.000 0.716 15 G N 1.701 110.503 108.800 0.004 0.000 2.180 15 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 15 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 15 G C 0.109 174.999 174.900 -0.017 0.000 0.989 15 G CA 0.569 45.668 45.100 -0.003 0.000 0.692 15 G HN 0.589 nan 8.290 nan 0.000 0.526 16 M N -0.154 119.431 119.600 -0.024 0.000 2.478 16 M HA 0.587 5.067 4.480 0.000 0.000 0.327 16 M C -0.347 175.902 176.300 -0.084 0.000 1.187 16 M CA -0.693 54.578 55.300 -0.049 0.000 1.022 16 M CB 1.406 33.982 32.600 -0.041 0.000 1.629 16 M HN 0.188 nan 8.290 nan 0.000 0.461 17 D N 0.857 121.182 120.400 -0.126 0.000 2.419 17 D HA 0.599 5.239 4.640 0.000 0.000 0.234 17 D C -0.355 175.789 176.300 -0.260 0.000 1.014 17 D CA -0.274 53.608 54.000 -0.196 0.000 0.919 17 D CB 1.736 42.417 40.800 -0.198 0.000 1.366 17 D HN 0.681 nan 8.370 nan 0.000 0.490 18 G N 1.057 109.648 108.800 -0.348 0.000 2.606 18 G HA2 0.363 4.323 3.960 0.000 0.000 0.252 18 G HA3 0.363 4.323 3.960 0.000 0.000 0.252 18 G C -2.322 172.533 174.900 -0.074 0.000 1.206 18 G CA -1.006 43.961 45.100 -0.222 0.000 0.861 18 G HN 0.390 nan 8.290 nan 0.000 0.561 19 P HA 0.113 nan 4.420 nan 0.000 0.265 19 P C -0.657 176.734 177.300 0.151 0.000 1.187 19 P CA 0.526 63.683 63.100 0.096 0.000 0.766 19 P CB 0.391 32.186 31.700 0.158 0.000 0.820 20 K N 1.676 122.113 120.400 0.061 0.000 2.675 20 K HA 0.401 4.721 4.320 0.000 0.000 0.224 20 K C -1.433 175.203 176.600 0.061 0.000 1.003 20 K CA -0.586 55.752 56.287 0.085 0.000 1.034 20 K CB 1.352 33.839 32.500 -0.021 0.000 1.218 20 K HN 0.046 nan 8.250 nan 0.000 0.507 21 V N 2.515 122.480 119.914 0.084 0.000 2.320 21 V HA 0.176 4.296 4.120 0.000 0.000 0.268 21 V C 0.131 176.258 176.094 0.055 0.000 1.021 21 V CA -0.856 61.474 62.300 0.050 0.000 0.813 21 V CB 0.963 32.805 31.823 0.032 0.000 1.054 21 V HN 0.564 nan 8.190 nan 0.000 0.444 22 K N 5.077 125.507 120.400 0.049 0.000 2.054 22 K HA 0.112 4.432 4.320 0.000 0.000 0.242 22 K C 0.846 177.465 176.600 0.032 0.000 1.157 22 K CA -0.098 56.219 56.287 0.049 0.000 1.079 22 K CB 0.212 32.738 32.500 0.043 0.000 1.331 22 K HN 0.886 nan 8.250 nan 0.000 0.317 23 Q N -0.138 119.680 119.800 0.030 0.000 2.354 23 Q HA -0.135 4.205 4.340 0.000 0.000 0.310 23 Q C -0.028 175.980 176.000 0.012 0.000 1.104 23 Q CA 0.148 55.956 55.803 0.009 0.000 0.968 23 Q CB -0.028 28.712 28.738 0.003 0.000 1.251 23 Q HN 0.451 nan 8.270 nan 0.000 0.411 24 W N 3.016 124.315 121.300 -0.002 0.000 2.446 24 W HA 0.295 4.955 4.660 0.000 0.000 0.316 24 W C -1.756 174.771 176.519 0.014 0.000 1.376 24 W CA -1.931 55.417 57.345 0.004 0.000 1.300 24 W CB -0.955 28.502 29.460 -0.004 0.000 1.351 24 W HN 0.728 nan 8.180 nan 0.000 0.530 25 P HA 0.498 nan 4.420 nan 0.000 0.270 25 P C -0.315 177.006 177.300 0.035 0.000 1.227 25 P CA 0.433 63.553 63.100 0.033 0.000 0.788 25 P CB 0.960 32.680 31.700 0.032 0.000 0.926 26 L N 0.725 121.974 121.223 0.043 0.000 2.573 26 L HA 0.376 4.716 4.340 0.000 0.000 0.260 26 L C 1.111 178.006 176.870 0.042 0.000 0.997 26 L CA -0.221 54.646 54.840 0.045 0.000 0.890 26 L CB 0.350 42.445 42.059 0.059 0.000 1.179 26 L HN 0.628 nan 8.230 nan 0.000 0.439 27 T N -2.209 112.365 114.554 0.034 0.000 3.400 27 T HA 0.105 4.455 4.350 0.000 0.000 0.254 27 T C 0.524 175.241 174.700 0.028 0.000 1.153 27 T CA 0.692 62.810 62.100 0.030 0.000 1.012 27 T CB -0.506 68.376 68.868 0.025 0.000 0.994 27 T HN 0.803 nan 8.240 nan 0.000 0.555 28 E N 1.460 121.679 120.200 0.031 0.000 2.435 28 E HA 0.001 4.351 4.350 0.000 0.000 0.256 28 E C 1.610 178.223 176.600 0.023 0.000 1.245 28 E CA -0.057 56.359 56.400 0.026 0.000 0.989 28 E CB 0.432 30.150 29.700 0.029 0.000 0.983 28 E HN 0.542 nan 8.360 nan 0.000 0.480 29 E N 1.719 121.929 120.200 0.016 0.000 2.401 29 E HA -0.233 4.117 4.350 0.000 0.000 0.199 29 E C 0.888 177.496 176.600 0.014 0.000 1.023 29 E CA 1.057 57.465 56.400 0.013 0.000 0.859 29 E CB 0.052 29.756 29.700 0.006 0.000 0.780 29 E HN 0.271 nan 8.360 nan 0.000 0.523 30 K N 0.558 120.969 120.400 0.018 0.000 2.097 30 K HA -0.082 4.238 4.320 0.000 0.000 0.206 30 K C 2.128 178.748 176.600 0.033 0.000 1.049 30 K CA 0.708 57.008 56.287 0.021 0.000 0.933 30 K CB -0.375 32.143 32.500 0.030 0.000 0.717 30 K HN 0.202 nan 8.250 nan 0.000 0.442 31 I N 1.612 122.206 120.570 0.040 0.000 2.493 31 I HA -0.216 3.954 4.170 0.000 0.000 0.254 31 I C 2.280 178.425 176.117 0.046 0.000 1.160 31 I CA 1.359 62.690 61.300 0.051 0.000 1.445 31 I CB -0.010 38.021 38.000 0.051 0.000 1.086 31 I HN 0.053 nan 8.210 nan 0.000 0.433 32 K N 0.004 120.423 120.400 0.032 0.000 2.137 32 K HA 0.055 4.375 4.320 0.000 0.000 0.202 32 K C 2.130 178.740 176.600 0.017 0.000 1.052 32 K CA 0.904 57.207 56.287 0.026 0.000 0.961 32 K CB -0.128 32.384 32.500 0.019 0.000 0.741 32 K HN 0.272 nan 8.250 nan 0.000 0.452 33 A N 1.158 123.985 122.820 0.011 0.000 2.024 33 A HA -0.124 4.197 4.320 0.000 0.000 0.220 33 A C 1.959 179.541 177.584 -0.004 0.000 1.164 33 A CA 1.142 53.178 52.037 -0.002 0.000 0.643 33 A CB -0.507 18.489 19.000 -0.007 0.000 0.806 33 A HN 0.296 nan 8.150 nan 0.000 0.451 34 L N -0.308 120.923 121.223 0.015 0.000 1.988 34 L HA -0.142 4.198 4.340 0.000 0.000 0.207 34 L C 2.636 179.506 176.870 -0.001 0.000 1.071 34 L CA 1.578 56.430 54.840 0.021 0.000 0.744 34 L CB -0.503 41.596 42.059 0.066 0.000 0.893 34 L HN 0.408 nan 8.230 nan 0.000 0.433 35 V N -3.780 116.147 119.914 0.022 0.000 2.913 35 V HA -0.133 3.988 4.120 0.000 0.000 0.260 35 V C 2.155 178.234 176.094 -0.025 0.000 1.098 35 V CA 1.156 63.462 62.300 0.010 0.000 1.121 35 V CB -0.689 31.173 31.823 0.066 0.000 0.714 35 V HN 0.401 nan 8.190 nan 0.000 0.487 36 E N 0.899 121.087 120.200 -0.021 0.000 2.110 36 E HA -0.108 4.242 4.350 0.000 0.000 0.193 36 E C 2.120 178.687 176.600 -0.055 0.000 0.988 36 E CA 1.951 58.334 56.400 -0.029 0.000 0.804 36 E CB -0.091 29.596 29.700 -0.022 0.000 0.745 36 E HN 0.725 nan 8.360 nan 0.000 0.458 37 I N -0.124 120.403 120.570 -0.072 0.000 2.429 37 I HA -0.187 3.983 4.170 0.000 0.000 0.247 37 I C 2.591 178.615 176.117 -0.155 0.000 1.099 37 I CA 0.249 61.487 61.300 -0.103 0.000 1.422 37 I CB -0.373 37.569 38.000 -0.096 0.000 1.112 37 I HN 0.070 nan 8.210 nan 0.000 0.430 38 C N 0.793 119.969 119.300 -0.208 0.000 2.418 38 C HA -0.176 4.284 4.460 0.000 0.000 0.280 38 C C 2.320 177.099 174.990 -0.352 0.000 1.223 38 C CA 1.469 60.238 59.018 -0.415 0.000 1.736 38 C CB -1.182 26.128 27.740 -0.717 0.000 2.056 38 C HN 0.447 nan 8.230 nan 0.000 0.459 39 T N 0.417 114.851 114.554 -0.201 0.000 3.722 39 T HA 0.015 4.365 4.350 0.000 0.000 0.247 39 T C 0.917 175.585 174.700 -0.054 0.000 1.004 39 T CA 0.789 62.855 62.100 -0.057 0.000 0.947 39 T CB -0.427 68.461 68.868 0.033 0.000 1.114 39 T HN 0.526 nan 8.240 nan 0.000 0.633 40 E N -0.570 119.576 120.200 -0.091 0.000 2.566 40 E HA 0.240 4.590 4.350 0.000 0.000 0.193 40 E C 1.257 177.802 176.600 -0.093 0.000 0.945 40 E CA 0.067 56.425 56.400 -0.072 0.000 1.449 40 E CB 0.130 29.790 29.700 -0.066 0.000 1.654 40 E HN 0.420 nan 8.360 nan 0.000 0.844 41 M N 0.458 119.976 119.600 -0.137 0.000 2.466 41 M HA 0.001 4.481 4.480 0.000 0.000 0.265 41 M C 1.850 178.082 176.300 -0.114 0.000 1.122 41 M CA 1.042 56.251 55.300 -0.152 0.000 1.157 41 M CB 0.253 32.724 32.600 -0.215 0.000 1.352 41 M HN 0.029 nan 8.290 nan 0.000 0.464 42 E N 0.268 120.404 120.200 -0.107 0.000 2.152 42 E HA -0.144 4.206 4.350 0.000 0.000 0.192 42 E C 1.650 178.242 176.600 -0.014 0.000 0.983 42 E CA 0.875 57.253 56.400 -0.036 0.000 0.818 42 E CB -0.221 29.498 29.700 0.031 0.000 0.758 42 E HN 0.356 nan 8.360 nan 0.000 0.467 43 K N 0.807 121.193 120.400 -0.023 0.000 2.057 43 K HA -0.124 4.196 4.320 0.000 0.000 0.207 43 K C 1.788 178.381 176.600 -0.011 0.000 1.049 43 K CA 1.616 57.896 56.287 -0.012 0.000 0.931 43 K CB -0.015 32.474 32.500 -0.017 0.000 0.714 43 K HN 0.242 nan 8.250 nan 0.000 0.440 44 E N -0.649 119.538 120.200 -0.022 0.000 2.502 44 E HA -0.009 4.341 4.350 0.000 0.000 0.194 44 E C 0.819 177.423 176.600 0.006 0.000 1.062 44 E CA 0.283 56.676 56.400 -0.011 0.000 0.867 44 E CB 0.311 29.997 29.700 -0.024 0.000 0.888 44 E HN 0.511 nan 8.360 nan 0.000 0.510 45 G N 1.883 110.684 108.800 0.002 0.000 2.189 45 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 45 G HA3 -0.351 3.609 3.960 0.000 0.000 0.267 45 G C 1.103 176.021 174.900 0.029 0.000 0.975 45 G CA 0.762 45.873 45.100 0.018 0.000 0.644 45 G HN 0.130 nan 8.290 nan 0.000 0.537 46 K N 0.038 120.450 120.400 0.020 0.000 2.103 46 K HA 0.021 4.341 4.320 0.000 0.000 0.207 46 K C 1.740 178.346 176.600 0.010 0.000 1.048 46 K CA 1.860 58.182 56.287 0.059 0.000 0.930 46 K CB -0.336 32.188 32.500 0.040 0.000 0.716 46 K HN 0.918 nan 8.250 nan 0.000 0.444 47 I N -3.978 116.552 120.570 -0.066 0.000 3.294 47 I HA 0.465 4.635 4.170 0.000 0.000 0.311 47 I C -0.727 175.394 176.117 0.007 0.000 1.111 47 I CA -1.037 60.214 61.300 -0.081 0.000 0.976 47 I CB 2.472 40.353 38.000 -0.199 0.000 1.260 47 I HN -0.334 nan 8.210 nan 0.000 0.474 48 S N 0.748 116.481 115.700 0.055 0.000 2.562 48 S HA 0.296 4.767 4.470 0.000 0.000 0.274 48 S C -1.075 173.557 174.600 0.052 0.000 1.160 48 S CA -0.820 57.424 58.200 0.074 0.000 0.933 48 S CB 1.699 64.912 63.200 0.022 0.000 1.100 48 S HN 0.622 nan 8.310 nan 0.000 0.468 49 K N 2.385 122.791 120.400 0.009 0.000 2.416 49 K HA 0.286 4.606 4.320 0.000 0.000 0.283 49 K C -0.618 175.867 176.600 -0.191 0.000 1.037 49 K CA -0.110 56.011 56.287 -0.276 0.000 0.995 49 K CB 0.263 32.534 32.500 -0.382 0.000 0.938 49 K HN 0.520 nan 8.250 nan 0.000 0.475 50 I N 3.002 123.442 120.570 -0.217 0.000 2.707 50 I HA 0.342 4.512 4.170 0.000 0.000 0.309 50 I C 0.271 176.297 176.117 -0.152 0.000 1.001 50 I CA -0.170 61.038 61.300 -0.154 0.000 1.129 50 I CB 1.580 39.496 38.000 -0.141 0.000 1.308 50 I HN 0.705 nan 8.210 nan 0.000 0.466 51 G N 4.955 113.687 108.800 -0.112 0.000 2.636 51 G HA2 0.269 4.229 3.960 0.000 0.000 0.246 51 G HA3 0.269 4.229 3.960 0.000 0.000 0.246 51 G C -1.897 172.952 174.900 -0.086 0.000 1.216 51 G CA -0.704 44.340 45.100 -0.094 0.000 0.854 51 G HN 0.661 nan 8.290 nan 0.000 0.572 52 P HA 0.023 nan 4.420 nan 0.000 0.269 52 P C 0.384 177.663 177.300 -0.035 0.000 1.376 52 P CA 0.338 63.408 63.100 -0.051 0.000 0.775 52 P CB 0.383 32.058 31.700 -0.041 0.000 1.345 53 E N 1.712 121.885 120.200 -0.044 0.000 4.347 53 E HA -0.069 4.281 4.350 0.000 0.000 0.570 53 E C 1.706 178.297 176.600 -0.015 0.000 0.612 53 E CA 0.768 57.150 56.400 -0.030 0.000 3.726 53 E CB -0.251 29.425 29.700 -0.040 0.000 2.281 53 E HN 0.185 nan 8.360 nan 0.000 0.382 54 N N 0.371 119.062 118.700 -0.014 0.000 2.354 54 N HA 0.005 4.745 4.740 0.000 0.000 0.179 54 N C -2.040 173.439 175.510 -0.052 0.000 1.021 54 N CA 0.028 53.096 53.050 0.030 0.000 0.887 54 N CB -1.721 36.815 38.487 0.082 0.000 0.974 54 N HN 0.136 nan 8.380 nan 0.000 0.437 55 P HA -0.146 nan 4.420 nan 0.000 0.255 55 P C -1.027 176.157 177.300 -0.194 0.000 1.151 55 P CA 0.657 63.541 63.100 -0.361 0.000 0.767 55 P CB -0.456 31.113 31.700 -0.219 0.000 0.736 56 Y N 0.749 121.096 120.300 0.079 0.000 2.323 56 Y HA 0.377 4.927 4.550 0.000 0.000 0.331 56 Y C 1.030 176.999 175.900 0.115 0.000 1.092 56 Y CA -1.460 56.690 58.100 0.082 0.000 1.150 56 Y CB 0.258 38.762 38.460 0.075 0.000 1.200 56 Y HN 0.269 nan 8.280 nan 0.000 0.472 57 N N 1.112 119.964 118.700 0.254 0.000 2.307 57 N HA 0.118 4.858 4.740 0.000 0.000 0.230 57 N C -0.921 174.723 175.510 0.223 0.000 1.297 57 N CA 0.827 54.010 53.050 0.221 0.000 0.884 57 N CB 0.610 39.196 38.487 0.165 0.000 1.115 57 N HN 0.853 nan 8.380 nan 0.000 0.436 58 T N 2.806 117.484 114.554 0.206 0.000 3.237 58 T HA 0.263 4.614 4.350 0.000 0.000 0.319 58 T C -2.721 171.976 174.700 -0.004 0.000 1.037 58 T CA -0.853 61.312 62.100 0.107 0.000 1.048 58 T CB 2.232 71.191 68.868 0.152 0.000 1.081 58 T HN 0.408 nan 8.240 nan 0.000 0.455 59 P HA 0.073 nan 4.420 nan 0.000 0.261 59 P C -0.560 176.624 177.300 -0.194 0.000 1.173 59 P CA -0.069 62.964 63.100 -0.111 0.000 0.760 59 P CB 0.411 32.028 31.700 -0.138 0.000 0.783 60 V N 4.833 124.672 119.914 -0.126 0.000 2.435 60 V HA 0.348 4.468 4.120 0.000 0.000 0.290 60 V C 0.087 176.193 176.094 0.020 0.000 1.030 60 V CA -0.547 61.677 62.300 -0.127 0.000 0.881 60 V CB 1.032 32.811 31.823 -0.073 0.000 0.983 60 V HN 0.381 nan 8.190 nan 0.000 0.445 61 F N 3.454 123.338 119.950 -0.112 0.000 2.402 61 F HA 0.673 5.200 4.527 0.000 0.000 0.355 61 F C 0.805 176.575 175.800 -0.050 0.000 1.123 61 F CA -1.639 56.323 58.000 -0.064 0.000 1.021 61 F CB 1.607 40.571 39.000 -0.060 0.000 1.160 61 F HN 0.593 nan 8.300 nan 0.000 0.451 62 A N 5.767 128.714 122.820 0.212 0.000 2.259 62 A HA 0.386 4.706 4.320 0.000 0.000 0.208 62 A C 1.251 178.792 177.584 -0.072 0.000 1.201 62 A CA 0.588 52.653 52.037 0.047 0.000 0.824 62 A CB -1.779 17.259 19.000 0.063 0.000 0.838 62 A HN 0.694 nan 8.150 nan 0.000 0.485 63 I N -1.216 119.204 120.570 -0.251 0.000 3.292 63 I HA 0.482 4.652 4.170 0.000 0.000 0.279 63 I C 0.562 176.556 176.117 -0.205 0.000 1.268 63 I CA 0.543 61.630 61.300 -0.354 0.000 1.342 63 I CB -0.742 36.809 38.000 -0.748 0.000 1.366 63 I HN 0.833 nan 8.210 nan 0.000 0.615 64 K N 3.517 123.811 120.400 -0.177 0.000 2.523 64 K HA 0.657 4.977 4.320 0.000 0.000 0.257 64 K C -0.196 176.341 176.600 -0.104 0.000 0.932 64 K CA -0.635 55.584 56.287 -0.113 0.000 0.812 64 K CB 0.798 33.251 32.500 -0.079 0.000 1.326 64 K HN 0.972 nan 8.250 nan 0.000 0.433 65 K N 1.418 121.771 120.400 -0.078 0.000 2.276 65 K HA 0.449 4.769 4.320 0.000 0.000 0.259 65 K C 0.789 177.359 176.600 -0.049 0.000 1.001 65 K CA 0.128 56.377 56.287 -0.062 0.000 0.927 65 K CB 0.406 32.878 32.500 -0.045 0.000 0.969 65 K HN 0.780 nan 8.250 nan 0.000 0.490 66 K N 1.697 122.072 120.400 -0.041 0.000 2.049 66 K HA 0.026 4.347 4.320 0.000 0.000 0.246 66 K C 0.495 177.079 176.600 -0.026 0.000 1.240 66 K CA 1.358 57.626 56.287 -0.032 0.000 1.305 66 K CB -2.282 30.203 32.500 -0.025 0.000 0.861 66 K HN 0.824 nan 8.250 nan 0.000 0.407 67 D N -0.321 120.062 120.400 -0.027 0.000 2.772 67 D HA -0.080 4.560 4.640 0.000 0.000 0.233 67 D C 1.160 177.447 176.300 -0.021 0.000 1.143 67 D CA 1.852 55.838 54.000 -0.022 0.000 0.700 67 D CB -2.155 38.635 40.800 -0.017 0.000 1.076 67 D HN 1.890 nan 8.370 nan 0.000 0.430 68 S N -1.323 114.361 115.700 -0.026 0.000 2.641 68 S HA 0.282 4.752 4.470 0.000 0.000 0.239 68 S C 2.304 176.892 174.600 -0.020 0.000 0.972 68 S CA 2.046 60.232 58.200 -0.023 0.000 0.954 68 S CB -0.512 62.671 63.200 -0.028 0.000 0.767 68 S HN 1.751 nan 8.310 nan 0.000 0.539 69 T N -0.020 114.523 114.554 -0.019 0.000 12.532 69 T HA -0.172 4.178 4.350 0.000 0.000 0.419 69 T C 0.194 174.882 174.700 -0.020 0.000 1.444 69 T CA 1.925 64.015 62.100 -0.017 0.000 2.384 69 T CB -0.951 67.909 68.868 -0.013 0.000 2.842 69 T HN 0.618 nan 8.240 nan 0.000 0.787 70 K N 1.763 122.149 120.400 -0.023 0.000 2.250 70 K HA 0.412 4.732 4.320 0.000 0.000 0.280 70 K C 0.169 176.749 176.600 -0.033 0.000 1.098 70 K CA 0.245 56.515 56.287 -0.027 0.000 0.916 70 K CB -0.418 32.066 32.500 -0.028 0.000 1.209 70 K HN 0.725 nan 8.250 nan 0.000 0.461 71 W N 2.281 123.560 121.300 -0.034 0.000 2.745 71 W HA 0.345 5.005 4.660 0.000 0.000 0.370 71 W C 0.659 177.151 176.519 -0.045 0.000 1.274 71 W CA -0.777 56.544 57.345 -0.040 0.000 1.502 71 W CB -0.993 28.445 29.460 -0.036 0.000 1.589 71 W HN 0.670 nan 8.180 nan 0.000 0.482 72 R N 3.829 124.300 120.500 -0.048 0.000 2.346 72 R HA 0.673 5.014 4.340 0.000 0.000 0.311 72 R C 0.293 176.565 176.300 -0.048 0.000 0.983 72 R CA -0.234 55.837 56.100 -0.048 0.000 0.880 72 R CB 0.602 30.877 30.300 -0.043 0.000 1.100 72 R HN 0.966 nan 8.270 nan 0.000 0.453 73 K N 0.362 120.740 120.400 -0.037 0.000 2.520 73 K HA 0.833 5.153 4.320 0.000 0.000 0.256 73 K C -0.656 175.950 176.600 0.010 0.000 1.033 73 K CA -0.609 55.664 56.287 -0.025 0.000 1.007 73 K CB 0.993 33.483 32.500 -0.017 0.000 1.330 73 K HN 0.471 nan 8.250 nan 0.000 0.507 74 L N -0.255 120.984 121.223 0.026 0.000 2.902 74 L HA 0.267 4.607 4.340 0.000 0.000 0.261 74 L C -1.919 174.955 176.870 0.007 0.000 0.928 74 L CA -0.379 54.498 54.840 0.062 0.000 1.024 74 L CB 1.895 43.999 42.059 0.074 0.000 1.629 74 L HN 0.554 nan 8.230 nan 0.000 0.478 75 V N 3.489 123.350 119.914 -0.088 0.000 2.465 75 V HA 0.401 4.521 4.120 0.000 0.000 0.279 75 V C -0.166 175.679 176.094 -0.415 0.000 1.045 75 V CA -0.486 61.589 62.300 -0.376 0.000 0.938 75 V CB 1.423 32.800 31.823 -0.743 0.000 0.986 75 V HN 0.696 nan 8.190 nan 0.000 0.467 76 D N 3.915 124.117 120.400 -0.331 0.000 2.396 76 D HA 0.279 4.919 4.640 0.000 0.000 0.225 76 D C -0.243 175.906 176.300 -0.250 0.000 1.121 76 D CA -0.332 53.559 54.000 -0.182 0.000 0.853 76 D CB 0.862 41.632 40.800 -0.050 0.000 1.043 76 D HN 0.423 nan 8.370 nan 0.000 0.500 77 F N 3.675 123.663 119.950 0.063 0.000 2.913 77 F HA 0.154 4.681 4.527 0.000 0.000 0.306 77 F C 2.075 177.948 175.800 0.121 0.000 1.205 77 F CA -0.475 57.592 58.000 0.111 0.000 1.359 77 F CB -0.023 39.090 39.000 0.188 0.000 1.260 77 F HN 0.319 nan 8.300 nan 0.000 0.545 78 R N -0.457 120.140 120.500 0.161 0.000 2.081 78 R HA -0.199 4.141 4.340 0.000 0.000 0.235 78 R C 1.630 178.005 176.300 0.126 0.000 1.131 78 R CA 1.733 57.905 56.100 0.120 0.000 0.960 78 R CB -0.423 29.909 30.300 0.053 0.000 0.856 78 R HN 0.269 nan 8.270 nan 0.000 0.436 79 E N 0.748 121.023 120.200 0.124 0.000 2.230 79 E HA -0.057 4.293 4.350 0.000 0.000 0.192 79 E C 1.713 178.407 176.600 0.157 0.000 0.987 79 E CA 0.254 56.720 56.400 0.110 0.000 0.841 79 E CB 0.037 29.783 29.700 0.077 0.000 0.783 79 E HN 0.266 nan 8.360 nan 0.000 0.481 80 L N 0.935 122.314 121.223 0.260 0.000 2.072 80 L HA -0.022 4.318 4.340 0.000 0.000 0.205 80 L C 1.414 178.485 176.870 0.335 0.000 1.079 80 L CA 1.826 56.869 54.840 0.338 0.000 0.752 80 L CB -0.794 41.574 42.059 0.515 0.000 0.906 80 L HN 0.180 nan 8.230 nan 0.000 0.436 81 N N -0.698 118.181 118.700 0.299 0.000 2.205 81 N HA -0.218 4.522 4.740 0.000 0.000 0.186 81 N C 1.576 177.145 175.510 0.099 0.000 1.015 81 N CA 1.173 54.318 53.050 0.159 0.000 0.862 81 N CB -0.016 38.534 38.487 0.105 0.000 0.986 81 N HN 0.453 nan 8.380 nan 0.000 0.429 82 K N 0.803 121.264 120.400 0.101 0.000 2.025 82 K HA -0.063 4.257 4.320 0.000 0.000 0.207 82 K C 2.005 178.637 176.600 0.053 0.000 1.049 82 K CA 0.982 57.303 56.287 0.058 0.000 0.933 82 K CB -0.015 32.513 32.500 0.047 0.000 0.714 82 K HN -0.000 nan 8.250 nan 0.000 0.438 83 R N 0.918 121.464 120.500 0.076 0.000 2.115 83 R HA -0.033 4.307 4.340 0.000 0.000 0.226 83 R C 0.923 177.278 176.300 0.092 0.000 1.100 83 R CA 1.020 57.152 56.100 0.053 0.000 0.980 83 R CB -0.679 29.627 30.300 0.011 0.000 0.875 83 R HN 0.339 nan 8.270 nan 0.000 0.445 84 T N -0.005 114.660 114.554 0.185 0.000 2.930 84 T HA 0.080 4.430 4.350 0.000 0.000 0.306 84 T C 0.428 175.136 174.700 0.013 0.000 1.045 84 T CA -0.876 61.368 62.100 0.240 0.000 1.134 84 T CB 0.823 69.912 68.868 0.368 0.000 0.961 84 T HN 0.348 nan 8.240 nan 0.000 0.545 85 Q N 1.679 121.430 119.800 -0.081 0.000 2.861 85 Q HA 0.078 4.418 4.340 0.000 0.000 0.240 85 Q C -0.866 174.857 176.000 -0.461 0.000 1.162 85 Q CA -0.138 55.509 55.803 -0.261 0.000 1.078 85 Q CB 0.137 28.677 28.738 -0.331 0.000 1.349 85 Q HN 0.615 nan 8.270 nan 0.000 0.595 86 D N -0.212 119.942 120.400 -0.411 0.000 2.163 86 D HA 0.423 5.063 4.640 0.000 0.000 0.248 86 D C -1.009 175.044 176.300 -0.412 0.000 1.035 86 D CA -0.274 53.540 54.000 -0.310 0.000 0.872 86 D CB 0.725 41.457 40.800 -0.113 0.000 1.183 86 D HN 0.360 nan 8.370 nan 0.000 0.445 87 F N -0.151 119.781 119.950 -0.029 0.000 2.611 87 F HA 0.405 4.932 4.527 0.000 0.000 0.374 87 F C 0.536 176.419 175.800 0.139 0.000 1.110 87 F CA -1.152 56.860 58.000 0.020 0.000 1.090 87 F CB 0.801 39.766 39.000 -0.058 0.000 1.388 87 F HN 0.223 nan 8.300 nan 0.000 0.501 88 W N 1.630 123.026 121.300 0.160 0.000 2.184 88 W HA 0.146 4.806 4.660 0.000 0.000 0.338 88 W C -0.048 176.493 176.519 0.036 0.000 1.257 88 W CA -0.672 56.709 57.345 0.061 0.000 1.243 88 W CB 0.752 30.235 29.460 0.038 0.000 1.122 88 W HN 0.323 nan 8.180 nan 0.000 0.585 89 E N 2.813 122.473 120.200 -0.900 0.000 2.328 89 E HA -0.031 4.320 4.350 0.000 0.000 0.265 89 E C 0.922 177.134 176.600 -0.647 0.000 1.057 89 E CA 0.120 56.062 56.400 -0.763 0.000 0.916 89 E CB 1.469 30.658 29.700 -0.853 0.000 0.993 89 E HN 0.414 nan 8.360 nan 0.000 0.446 90 V N 4.295 124.016 119.914 -0.323 0.000 2.239 90 V HA -0.239 3.881 4.120 0.000 0.000 0.242 90 V C 1.184 177.200 176.094 -0.131 0.000 1.038 90 V CA 1.276 63.448 62.300 -0.213 0.000 1.002 90 V CB -0.412 31.285 31.823 -0.209 0.000 0.641 90 V HN 0.548 nan 8.190 nan 0.000 0.449 91 Q N 0.553 120.289 119.800 -0.106 0.000 2.903 91 Q HA 0.255 4.595 4.340 0.000 0.000 0.295 91 Q C 0.770 176.782 176.000 0.019 0.000 1.157 91 Q CA 0.078 55.923 55.803 0.071 0.000 0.930 91 Q CB -0.605 28.165 28.738 0.054 0.000 1.571 91 Q HN 0.534 nan 8.270 nan 0.000 0.440 92 L N 0.619 121.821 121.223 -0.035 0.000 2.821 92 L HA 0.029 4.369 4.340 0.000 0.000 0.254 92 L C 0.735 177.601 176.870 -0.006 0.000 1.151 92 L CA 0.069 54.853 54.840 -0.093 0.000 0.937 92 L CB -0.857 41.131 42.059 -0.118 0.000 1.141 92 L HN 0.634 nan 8.230 nan 0.000 0.425 93 G N 0.354 109.178 108.800 0.041 0.000 2.570 93 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 93 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 93 G C -0.807 174.100 174.900 0.011 0.000 1.257 93 G CA -0.375 44.735 45.100 0.016 0.000 0.846 93 G HN 0.207 nan 8.290 nan 0.000 0.627 94 I N -1.137 119.393 120.570 -0.066 0.000 2.863 94 I HA 0.882 5.052 4.170 0.000 0.000 0.311 94 I C -1.780 174.255 176.117 -0.136 0.000 1.026 94 I CA -2.515 58.700 61.300 -0.142 0.000 1.077 94 I CB 2.097 39.966 38.000 -0.219 0.000 1.262 94 I HN 0.530 nan 8.210 nan 0.000 0.461 95 P HA 0.198 nan 4.420 nan 0.000 0.278 95 P C -1.299 175.849 177.300 -0.254 0.000 1.238 95 P CA 0.079 63.035 63.100 -0.240 0.000 0.794 95 P CB 0.698 32.152 31.700 -0.410 0.000 0.955 96 H N 2.945 121.794 119.070 -0.368 0.000 2.519 96 H HA 0.237 4.793 4.556 0.000 0.000 0.316 96 H C -1.782 173.219 175.328 -0.545 0.000 1.065 96 H CA -2.304 53.474 56.048 -0.451 0.000 1.264 96 H CB 1.246 30.762 29.762 -0.410 0.000 1.413 96 H HN 0.145 nan 8.280 nan 0.000 0.465 97 P HA -0.175 nan 4.420 nan 0.000 0.219 97 P C 1.068 178.018 177.300 -0.585 0.000 1.144 97 P CA 1.803 64.581 63.100 -0.535 0.000 0.806 97 P CB 0.155 31.347 31.700 -0.847 0.000 0.771 98 A N -0.542 121.919 122.820 -0.599 0.000 2.024 98 A HA -0.004 4.316 4.320 0.000 0.000 0.220 98 A C 1.856 179.504 177.584 0.106 0.000 1.164 98 A CA 1.750 53.563 52.037 -0.373 0.000 0.643 98 A CB -1.190 17.436 19.000 -0.623 0.000 0.806 98 A HN 0.319 nan 8.150 nan 0.000 0.451 99 G N -0.427 108.321 108.800 -0.087 0.000 4.912 99 G HA2 0.516 4.476 3.960 0.000 0.000 0.307 99 G HA3 0.516 4.476 3.960 0.000 0.000 0.307 99 G C -0.230 174.727 174.900 0.095 0.000 1.381 99 G CA -0.354 44.835 45.100 0.148 0.000 1.057 99 G HN 0.229 nan 8.290 nan 0.000 0.593 100 L N -0.553 120.705 121.223 0.058 0.000 2.331 100 L HA 0.635 4.975 4.340 0.000 0.000 0.268 100 L C -0.086 176.747 176.870 -0.062 0.000 1.015 100 L CA -1.184 53.582 54.840 -0.123 0.000 0.807 100 L CB 2.009 43.816 42.059 -0.420 0.000 1.293 100 L HN -0.012 nan 8.230 nan 0.000 0.451 101 K N 0.275 120.594 120.400 -0.135 0.000 2.118 101 K HA 0.338 4.658 4.320 0.000 0.000 0.254 101 K C -0.859 175.670 176.600 -0.119 0.000 0.961 101 K CA -0.714 55.536 56.287 -0.062 0.000 0.876 101 K CB 1.144 33.628 32.500 -0.026 0.000 1.077 101 K HN 0.238 nan 8.250 nan 0.000 0.440 102 K N 1.990 122.418 120.400 0.045 0.000 2.382 102 K HA 0.048 4.368 4.320 0.000 0.000 0.286 102 K C -0.523 176.125 176.600 0.080 0.000 1.062 102 K CA 0.330 56.706 56.287 0.148 0.000 1.000 102 K CB -0.029 32.583 32.500 0.187 0.000 0.954 102 K HN 0.424 nan 8.250 nan 0.000 0.470 103 N N 3.054 121.803 118.700 0.083 0.000 2.372 103 N HA 0.094 4.834 4.740 0.000 0.000 0.291 103 N C 0.383 175.940 175.510 0.078 0.000 1.024 103 N CA -0.619 52.471 53.050 0.066 0.000 0.873 103 N CB 1.403 39.917 38.487 0.044 0.000 1.206 103 N HN 0.244 nan 8.380 nan 0.000 0.486 104 K N 0.630 121.060 120.400 0.050 0.000 2.009 104 K HA -0.059 4.261 4.320 0.000 0.000 0.210 104 K C 0.815 177.390 176.600 -0.042 0.000 1.049 104 K CA 1.161 57.459 56.287 0.018 0.000 0.929 104 K CB -0.220 32.285 32.500 0.010 0.000 0.714 104 K HN 0.403 nan 8.250 nan 0.000 0.440 105 S N -0.120 115.495 115.700 -0.140 0.000 2.547 105 S HA 0.509 4.979 4.470 0.000 0.000 0.281 105 S C -1.298 173.183 174.600 -0.199 0.000 1.118 105 S CA -0.779 57.230 58.200 -0.318 0.000 0.947 105 S CB 1.411 64.118 63.200 -0.820 0.000 1.053 105 S HN -0.113 nan 8.310 nan 0.000 0.482 106 V N 3.649 123.520 119.914 -0.072 0.000 2.735 106 V HA 0.699 4.820 4.120 0.000 0.000 0.310 106 V C -0.337 175.689 176.094 -0.114 0.000 1.061 106 V CA -0.513 61.798 62.300 0.018 0.000 0.913 106 V CB 2.384 34.265 31.823 0.096 0.000 1.005 106 V HN 0.982 nan 8.190 nan 0.000 0.428 107 T N 2.743 117.211 114.554 -0.142 0.000 2.907 107 T HA 0.744 5.094 4.350 0.000 0.000 0.292 107 T C -0.943 173.590 174.700 -0.280 0.000 1.043 107 T CA -0.596 61.314 62.100 -0.316 0.000 1.003 107 T CB 2.080 70.861 68.868 -0.145 0.000 1.084 107 T HN 0.366 nan 8.240 nan 0.000 0.483 108 V N 2.844 122.652 119.914 -0.177 0.000 2.525 108 V HA 0.515 4.635 4.120 0.000 0.000 0.299 108 V C -1.154 174.904 176.094 -0.060 0.000 1.034 108 V CA -0.791 61.312 62.300 -0.328 0.000 0.863 108 V CB 1.486 32.890 31.823 -0.698 0.000 0.999 108 V HN 0.627 nan 8.190 nan 0.000 0.423 109 L N 3.270 124.466 121.223 -0.044 0.000 2.329 109 L HA 0.509 4.849 4.340 0.000 0.000 0.279 109 L C -0.016 176.888 176.870 0.057 0.000 1.014 109 L CA -0.247 54.610 54.840 0.027 0.000 0.814 109 L CB 1.593 43.667 42.059 0.025 0.000 1.257 109 L HN 0.702 nan 8.230 nan 0.000 0.424 110 D N 1.506 121.950 120.400 0.073 0.000 2.359 110 D HA 0.212 4.852 4.640 0.000 0.000 0.250 110 D C 0.270 176.638 176.300 0.114 0.000 1.264 110 D CA -0.224 53.831 54.000 0.092 0.000 0.911 110 D CB 0.734 41.583 40.800 0.080 0.000 1.056 110 D HN 0.300 nan 8.370 nan 0.000 0.499 111 V N 2.520 122.523 119.914 0.149 0.000 3.063 111 V HA 0.501 4.621 4.120 0.000 0.000 0.379 111 V C 1.054 177.262 176.094 0.190 0.000 1.310 111 V CA -0.549 61.881 62.300 0.215 0.000 1.333 111 V CB -0.150 31.880 31.823 0.345 0.000 1.331 111 V HN 0.456 nan 8.190 nan 0.000 0.527 112 G N -0.420 108.449 108.800 0.114 0.000 2.444 112 G HA2 0.447 4.407 3.960 0.000 0.000 0.268 112 G HA3 0.447 4.407 3.960 0.000 0.000 0.268 112 G C 0.231 175.204 174.900 0.122 0.000 1.203 112 G CA 0.131 45.255 45.100 0.041 0.000 0.835 112 G HN 0.488 nan 8.290 nan 0.000 0.543 113 D N -0.174 120.311 120.400 0.142 0.000 3.077 113 D HA -0.262 4.378 4.640 0.000 0.000 0.217 113 D C 1.522 178.048 176.300 0.377 0.000 1.162 113 D CA 1.133 55.353 54.000 0.365 0.000 0.943 113 D CB -0.926 40.017 40.800 0.238 0.000 1.122 113 D HN 0.612 nan 8.370 nan 0.000 0.413 114 A N -0.661 122.383 122.820 0.373 0.000 2.132 114 A HA 0.040 4.360 4.320 0.000 0.000 0.213 114 A C 1.648 179.554 177.584 0.537 0.000 1.154 114 A CA 0.396 52.694 52.037 0.435 0.000 0.753 114 A CB -0.181 19.132 19.000 0.522 0.000 0.826 114 A HN 0.246 nan 8.150 nan 0.000 0.469 115 Y N -0.942 119.439 120.300 0.135 0.000 2.200 115 Y HA -0.091 4.460 4.550 0.000 0.000 0.290 115 Y C 1.772 177.697 175.900 0.041 0.000 1.137 115 Y CA 0.935 59.051 58.100 0.027 0.000 1.163 115 Y CB -0.872 37.412 38.460 -0.294 0.000 0.988 115 Y HN 0.399 nan 8.280 nan 0.000 0.518 116 F N -1.158 118.972 119.950 0.299 0.000 2.641 116 F HA -0.146 4.381 4.527 0.000 0.000 0.298 116 F C 2.163 178.065 175.800 0.169 0.000 1.146 116 F CA 0.894 59.022 58.000 0.214 0.000 1.464 116 F CB -0.057 39.040 39.000 0.161 0.000 1.101 116 F HN -0.078 nan 8.300 nan 0.000 0.585 117 S N -1.213 114.683 115.700 0.327 0.000 2.499 117 S HA 0.110 4.580 4.470 0.000 0.000 0.225 117 S C 0.719 175.416 174.600 0.162 0.000 1.050 117 S CA -0.136 58.196 58.200 0.221 0.000 0.928 117 S CB 0.244 63.559 63.200 0.191 0.000 0.803 117 S HN -0.156 nan 8.310 nan 0.000 0.506 118 V N 5.365 125.369 119.914 0.151 0.000 2.637 118 V HA 0.209 4.329 4.120 0.000 0.000 0.296 118 V C -2.053 174.089 176.094 0.079 0.000 1.046 118 V CA -1.562 60.781 62.300 0.073 0.000 1.066 118 V CB 0.633 32.473 31.823 0.029 0.000 0.968 118 V HN 0.238 nan 8.190 nan 0.000 0.483 119 P HA 0.339 nan 4.420 nan 0.000 0.279 119 P C -0.995 176.320 177.300 0.025 0.000 1.252 119 P CA -0.602 62.529 63.100 0.052 0.000 0.811 119 P CB 1.642 33.373 31.700 0.050 0.000 1.035 120 L N 1.297 122.532 121.223 0.021 0.000 2.331 120 L HA 0.437 4.777 4.340 0.000 0.000 0.275 120 L C -0.097 176.780 176.870 0.012 0.000 1.022 120 L CA -0.577 54.253 54.840 -0.016 0.000 0.812 120 L CB 0.788 42.811 42.059 -0.059 0.000 1.257 120 L HN 0.293 nan 8.230 nan 0.000 0.435 121 D N 2.033 122.441 120.400 0.014 0.000 2.533 121 D HA -0.045 4.595 4.640 0.000 0.000 0.236 121 D C 0.903 177.246 176.300 0.071 0.000 1.137 121 D CA 0.613 54.642 54.000 0.048 0.000 0.867 121 D CB 0.858 41.692 40.800 0.057 0.000 1.170 121 D HN 0.620 nan 8.370 nan 0.000 0.474 122 E N 2.401 122.631 120.200 0.049 0.000 2.153 122 E HA -0.163 4.187 4.350 0.000 0.000 0.194 122 E C 0.417 177.026 176.600 0.015 0.000 0.988 122 E CA 0.856 57.272 56.400 0.027 0.000 0.811 122 E CB 0.111 29.821 29.700 0.016 0.000 0.746 122 E HN 0.631 nan 8.360 nan 0.000 0.466 123 D N -0.964 119.468 120.400 0.053 0.000 2.344 123 D HA -0.000 4.640 4.640 0.000 0.000 0.242 123 D C 0.480 176.806 176.300 0.044 0.000 1.159 123 D CA 0.238 54.259 54.000 0.035 0.000 0.859 123 D CB 0.100 40.948 40.800 0.080 0.000 0.925 123 D HN 0.115 nan 8.370 nan 0.000 0.510 124 F N 0.284 120.124 119.950 -0.183 0.000 2.754 124 F HA 0.072 4.599 4.527 0.000 0.000 0.316 124 F C 1.859 177.422 175.800 -0.393 0.000 0.959 124 F CA -0.268 57.571 58.000 -0.268 0.000 1.148 124 F CB 0.420 39.422 39.000 0.004 0.000 0.951 124 F HN -0.290 nan 8.300 nan 0.000 0.625 125 R N 1.878 122.330 120.500 -0.080 0.000 2.189 125 R HA -0.279 4.061 4.340 0.000 0.000 0.252 125 R C 1.883 178.056 176.300 -0.212 0.000 1.134 125 R CA 2.291 58.335 56.100 -0.093 0.000 0.954 125 R CB -1.616 28.651 30.300 -0.055 0.000 0.890 125 R HN 0.462 nan 8.270 nan 0.000 0.443 126 K N -0.063 120.103 120.400 -0.389 0.000 2.293 126 K HA -0.196 4.124 4.320 0.000 0.000 0.204 126 K C 1.923 178.309 176.600 -0.357 0.000 1.045 126 K CA 1.979 58.012 56.287 -0.425 0.000 0.933 126 K CB -0.532 31.648 32.500 -0.533 0.000 0.736 126 K HN 0.444 nan 8.250 nan 0.000 0.463 127 Y N 1.870 122.020 120.300 -0.250 0.000 2.475 127 Y HA -0.043 4.507 4.550 0.000 0.000 0.289 127 Y C 2.166 178.083 175.900 0.029 0.000 1.121 127 Y CA 0.636 58.630 58.100 -0.176 0.000 1.257 127 Y CB 0.152 38.380 38.460 -0.387 0.000 1.026 127 Y HN 0.225 nan 8.280 nan 0.000 0.555 128 T N -1.542 113.119 114.554 0.178 0.000 3.278 128 T HA 0.476 4.826 4.350 0.000 0.000 0.251 128 T C 0.575 175.613 174.700 0.563 0.000 1.039 128 T CA -0.268 62.063 62.100 0.386 0.000 0.935 128 T CB -0.557 68.427 68.868 0.194 0.000 1.034 128 T HN 0.196 nan 8.240 nan 0.000 0.575 129 A N 1.790 124.808 122.820 0.330 0.000 2.445 129 A HA 0.629 4.949 4.320 0.000 0.000 0.242 129 A C -0.156 177.672 177.584 0.408 0.000 1.075 129 A CA -0.631 51.544 52.037 0.230 0.000 0.777 129 A CB -0.260 18.760 19.000 0.033 0.000 1.013 129 A HN 0.878 nan 8.150 nan 0.000 0.493 130 F N -0.800 119.242 119.950 0.153 0.000 2.650 130 F HA 0.661 5.188 4.527 0.000 0.000 0.310 130 F C -0.214 175.655 175.800 0.116 0.000 1.112 130 F CA -0.416 57.664 58.000 0.133 0.000 0.986 130 F CB 1.075 40.163 39.000 0.147 0.000 1.285 130 F HN 0.672 nan 8.300 nan 0.000 0.440 131 T N 0.494 115.188 114.554 0.235 0.000 2.942 131 T HA 0.873 5.223 4.350 0.000 0.000 0.289 131 T C -0.645 174.172 174.700 0.195 0.000 1.044 131 T CA -0.815 61.363 62.100 0.129 0.000 1.023 131 T CB 2.013 70.917 68.868 0.060 0.000 1.123 131 T HN 1.150 nan 8.240 nan 0.000 0.512 132 I N -1.550 119.110 120.570 0.151 0.000 2.603 132 I HA 0.442 4.612 4.170 0.000 0.000 0.276 132 I C -3.322 172.853 176.117 0.097 0.000 1.133 132 I CA -2.453 58.936 61.300 0.148 0.000 1.070 132 I CB 1.524 39.646 38.000 0.204 0.000 1.215 132 I HN 0.303 nan 8.210 nan 0.000 0.487 133 P HA 0.377 nan 4.420 nan 0.000 0.271 133 P C 0.427 177.757 177.300 0.049 0.000 1.220 133 P CA 0.373 63.502 63.100 0.049 0.000 0.768 133 P CB 1.545 33.269 31.700 0.039 0.000 0.848 134 S N 2.828 118.553 115.700 0.042 0.000 2.907 134 S HA 0.291 4.761 4.470 0.000 0.000 0.166 134 S C 2.003 176.622 174.600 0.030 0.000 0.956 134 S CA 0.646 58.870 58.200 0.039 0.000 1.531 134 S CB -1.398 61.825 63.200 0.038 0.000 0.573 134 S HN 0.245 nan 8.310 nan 0.000 0.488 135 I N 0.790 121.375 120.570 0.025 0.000 2.044 135 I HA 0.045 4.215 4.170 0.000 0.000 0.234 135 I C 2.028 178.156 176.117 0.018 0.000 1.031 135 I CA 3.059 64.371 61.300 0.020 0.000 1.305 135 I CB -2.003 36.007 38.000 0.017 0.000 1.026 135 I HN 0.967 nan 8.210 nan 0.000 0.392 136 N N 0.692 119.401 118.700 0.016 0.000 2.497 136 N HA 0.311 5.051 4.740 0.000 0.000 0.284 136 N C 0.699 176.218 175.510 0.014 0.000 1.459 136 N CA 0.741 53.799 53.050 0.014 0.000 0.899 136 N CB -0.425 38.069 38.487 0.011 0.000 1.316 136 N HN 1.273 nan 8.380 nan 0.000 0.500 137 N N -0.055 118.656 118.700 0.017 0.000 2.765 137 N HA -0.271 4.469 4.740 0.000 0.000 0.248 137 N C -0.073 175.445 175.510 0.013 0.000 1.063 137 N CA 1.912 54.972 53.050 0.017 0.000 0.862 137 N CB -1.685 36.813 38.487 0.017 0.000 1.145 137 N HN 0.791 nan 8.380 nan 0.000 0.581 138 E N -0.391 119.815 120.200 0.011 0.000 2.416 138 E HA 0.127 4.478 4.350 0.000 0.000 0.189 138 E C 0.704 177.307 176.600 0.004 0.000 1.091 138 E CA 1.025 57.429 56.400 0.007 0.000 0.889 138 E CB -0.013 29.691 29.700 0.006 0.000 1.015 138 E HN 0.692 nan 8.360 nan 0.000 0.479 139 T N 0.880 115.437 114.554 0.006 0.000 3.446 139 T HA 0.274 4.624 4.350 0.000 0.000 0.289 139 T C -2.224 172.477 174.700 0.002 0.000 1.203 139 T CA -1.223 60.878 62.100 0.001 0.000 1.645 139 T CB 0.377 69.247 68.868 0.005 0.000 0.841 139 T HN -0.229 nan 8.240 nan 0.000 0.617 140 P HA 0.139 nan 4.420 nan 0.000 0.224 140 P C 1.596 178.881 177.300 -0.025 0.000 1.157 140 P CA 0.417 63.515 63.100 -0.003 0.000 0.799 140 P CB 0.174 31.874 31.700 -0.000 0.000 0.809 141 G N 0.665 109.439 108.800 -0.044 0.000 3.211 141 G HA2 -0.011 3.949 3.960 0.000 0.000 0.235 141 G HA3 -0.011 3.949 3.960 0.000 0.000 0.235 141 G C 0.387 175.204 174.900 -0.138 0.000 1.032 141 G CA -0.045 45.004 45.100 -0.085 0.000 1.819 141 G HN 0.297 nan 8.290 nan 0.000 0.590 142 I N 0.812 121.304 120.570 -0.129 0.000 3.376 142 I HA 0.208 4.378 4.170 0.000 0.000 0.347 142 I C 1.291 177.211 176.117 -0.329 0.000 1.453 142 I CA -0.640 60.545 61.300 -0.191 0.000 1.044 142 I CB 0.103 38.109 38.000 0.010 0.000 1.668 142 I HN 0.176 nan 8.210 nan 0.000 0.490 143 R N 1.698 121.955 120.500 -0.404 0.000 2.220 143 R HA 0.475 4.815 4.340 0.000 0.000 0.340 143 R C -1.200 174.718 176.300 -0.637 0.000 1.076 143 R CA -0.017 55.845 56.100 -0.396 0.000 0.920 143 R CB -0.538 29.622 30.300 -0.233 0.000 1.062 143 R HN 0.272 nan 8.270 nan 0.000 0.469 144 Y N 0.260 120.236 120.300 -0.540 0.000 2.519 144 Y HA 0.538 5.088 4.550 0.000 0.000 0.324 144 Y C 0.862 176.336 175.900 -0.711 0.000 1.214 144 Y CA -0.371 57.342 58.100 -0.645 0.000 1.260 144 Y CB 2.170 40.184 38.460 -0.744 0.000 1.311 144 Y HN 0.689 nan 8.280 nan 0.000 0.505 145 Q N 1.001 120.690 119.800 -0.184 0.000 2.281 145 Q HA 0.283 4.623 4.340 0.000 0.000 0.263 145 Q C -2.042 174.044 176.000 0.144 0.000 0.989 145 Q CA -0.723 55.083 55.803 0.005 0.000 0.852 145 Q CB 1.237 29.951 28.738 -0.040 0.000 1.337 145 Q HN 0.716 nan 8.270 nan 0.000 0.418 146 Y N 2.495 122.901 120.300 0.177 0.000 2.597 146 Y HA 0.014 4.564 4.550 0.000 0.000 0.336 146 Y C 0.849 176.783 175.900 0.056 0.000 1.216 146 Y CA 1.291 59.483 58.100 0.154 0.000 1.463 146 Y CB 0.745 39.286 38.460 0.135 0.000 1.303 146 Y HN 0.732 nan 8.280 nan 0.000 0.576 147 N N -0.027 118.801 118.700 0.213 0.000 2.257 147 N HA 0.128 4.868 4.740 0.000 0.000 0.200 147 N C -0.590 174.997 175.510 0.128 0.000 1.163 147 N CA 0.097 53.222 53.050 0.125 0.000 0.891 147 N CB 0.741 39.279 38.487 0.085 0.000 1.067 147 N HN 0.349 nan 8.380 nan 0.000 0.497 148 V N -1.524 118.511 119.914 0.203 0.000 3.302 148 V HA 0.489 4.609 4.120 0.000 0.000 0.304 148 V C 0.040 176.191 176.094 0.096 0.000 1.209 148 V CA -1.220 61.181 62.300 0.170 0.000 1.032 148 V CB 0.773 32.746 31.823 0.251 0.000 1.219 148 V HN -0.089 nan 8.190 nan 0.000 0.469 149 L N 2.022 123.270 121.223 0.041 0.000 2.385 149 L HA 0.365 4.705 4.340 0.000 0.000 0.281 149 L C -2.335 174.422 176.870 -0.189 0.000 1.106 149 L CA -1.246 53.560 54.840 -0.055 0.000 0.856 149 L CB 0.484 42.563 42.059 0.033 0.000 1.186 149 L HN 0.458 nan 8.230 nan 0.000 0.453 150 P HA 0.010 nan 4.420 nan 0.000 0.271 150 P C -0.575 176.530 177.300 -0.326 0.000 1.220 150 P CA -0.263 62.478 63.100 -0.598 0.000 0.768 150 P CB 0.513 31.445 31.700 -1.280 0.000 0.848 151 Q N 2.230 121.827 119.800 -0.338 0.000 2.300 151 Q HA 0.212 4.552 4.340 0.000 0.000 0.280 151 Q C 1.210 177.239 176.000 0.048 0.000 1.033 151 Q CA 1.239 56.925 55.803 -0.196 0.000 0.903 151 Q CB -0.301 28.393 28.738 -0.073 0.000 1.195 151 Q HN 0.843 nan 8.270 nan 0.000 0.386 152 G N 3.628 112.452 108.800 0.040 0.000 2.268 152 G HA2 -0.310 3.650 3.960 0.000 0.000 0.240 152 G HA3 -0.310 3.650 3.960 0.000 0.000 0.240 152 G C -0.200 174.809 174.900 0.182 0.000 1.010 152 G CA 0.112 45.279 45.100 0.113 0.000 0.618 152 G HN 0.765 nan 8.290 nan 0.000 0.516 153 W N 1.933 123.197 121.300 -0.060 0.000 2.089 153 W HA 0.496 5.156 4.660 0.000 0.000 0.355 153 W C 1.625 178.103 176.519 -0.068 0.000 1.305 153 W CA 0.772 58.047 57.345 -0.117 0.000 1.281 153 W CB 0.531 29.770 29.460 -0.367 0.000 1.183 153 W HN 0.143 nan 8.180 nan 0.000 0.604 154 K N 1.625 121.475 120.400 -0.918 0.000 2.026 154 K HA -0.094 4.226 4.320 0.000 0.000 0.208 154 K C 2.021 178.021 176.600 -1.001 0.000 1.048 154 K CA 1.949 57.745 56.287 -0.818 0.000 0.929 154 K CB -0.767 31.381 32.500 -0.587 0.000 0.713 154 K HN 0.734 nan 8.250 nan 0.000 0.439 155 G N -0.042 107.541 108.800 -2.028 0.000 2.403 155 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 155 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 155 G C 1.385 175.820 174.900 -0.775 0.000 1.154 155 G CA 0.810 44.851 45.100 -1.766 0.000 0.784 155 G HN 0.325 nan 8.290 nan 0.000 0.538 156 S N 1.845 117.424 115.700 -0.201 0.000 2.426 156 S HA -0.211 4.259 4.470 0.000 0.000 0.253 156 S C 0.119 174.574 174.600 -0.241 0.000 1.104 156 S CA 2.222 60.428 58.200 0.010 0.000 1.158 156 S CB -1.110 62.216 63.200 0.210 0.000 1.043 156 S HN 0.389 nan 8.310 nan 0.000 0.443 157 P HA 0.154 nan 4.420 nan 0.000 0.216 157 P C 1.587 178.728 177.300 -0.264 0.000 1.156 157 P CA 1.348 64.264 63.100 -0.306 0.000 0.855 157 P CB -0.161 31.416 31.700 -0.205 0.000 0.786 158 A N -0.657 121.974 122.820 -0.316 0.000 1.978 158 A HA -0.178 4.142 4.320 0.000 0.000 0.220 158 A C 2.158 179.602 177.584 -0.233 0.000 1.170 158 A CA 1.501 53.382 52.037 -0.260 0.000 0.636 158 A CB -1.655 17.157 19.000 -0.314 0.000 0.810 158 A HN 0.113 nan 8.150 nan 0.000 0.448 159 I N -2.276 118.111 120.570 -0.306 0.000 2.277 159 I HA -0.130 4.040 4.170 0.000 0.000 0.243 159 I C 2.294 178.311 176.117 -0.166 0.000 1.094 159 I CA 1.214 62.384 61.300 -0.216 0.000 1.393 159 I CB -0.379 37.504 38.000 -0.195 0.000 1.078 159 I HN 0.449 nan 8.210 nan 0.000 0.417 160 F N 1.675 121.411 119.950 -0.356 0.000 2.065 160 F HA -0.346 4.181 4.527 0.000 0.000 0.298 160 F C 2.731 178.343 175.800 -0.312 0.000 1.112 160 F CA 1.911 59.670 58.000 -0.401 0.000 1.212 160 F CB -0.343 38.219 39.000 -0.730 0.000 0.975 160 F HN 0.029 nan 8.300 nan 0.000 0.476 161 Q N 0.384 120.131 119.800 -0.089 0.000 2.077 161 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 161 Q C 2.533 178.399 176.000 -0.223 0.000 0.989 161 Q CA 2.078 57.797 55.803 -0.140 0.000 0.853 161 Q CB -0.880 27.828 28.738 -0.050 0.000 0.907 161 Q HN 0.518 nan 8.270 nan 0.000 0.418 162 S N -0.307 115.291 115.700 -0.171 0.000 2.359 162 S HA -0.134 4.337 4.470 0.000 0.000 0.224 162 S C 2.080 176.546 174.600 -0.223 0.000 1.035 162 S CA 1.736 59.846 58.200 -0.150 0.000 1.018 162 S CB -0.136 63.003 63.200 -0.102 0.000 0.876 162 S HN 0.475 nan 8.310 nan 0.000 0.448 163 S N 1.278 116.803 115.700 -0.292 0.000 2.368 163 S HA -0.021 4.449 4.470 0.000 0.000 0.225 163 S C 1.957 176.293 174.600 -0.440 0.000 1.030 163 S CA 1.254 59.247 58.200 -0.346 0.000 0.999 163 S CB -0.317 62.673 63.200 -0.351 0.000 0.844 163 S HN 0.429 nan 8.310 nan 0.000 0.459 164 M N 1.386 120.657 119.600 -0.548 0.000 2.175 164 M HA -0.046 4.434 4.480 0.000 0.000 0.264 164 M C 2.240 178.339 176.300 -0.336 0.000 1.063 164 M CA 1.333 56.321 55.300 -0.520 0.000 1.119 164 M CB -1.850 30.364 32.600 -0.644 0.000 1.377 164 M HN 0.288 nan 8.290 nan 0.000 0.415 165 T N 0.556 114.953 114.554 -0.262 0.000 2.684 165 T HA -0.143 4.207 4.350 0.000 0.000 0.267 165 T C 1.970 176.572 174.700 -0.164 0.000 1.036 165 T CA 1.067 63.068 62.100 -0.165 0.000 1.148 165 T CB -0.039 68.760 68.868 -0.114 0.000 0.863 165 T HN 0.242 nan 8.240 nan 0.000 0.436 166 K N 0.790 121.067 120.400 -0.207 0.000 2.009 166 K HA 0.003 4.323 4.320 0.000 0.000 0.210 166 K C 2.295 178.736 176.600 -0.265 0.000 1.049 166 K CA 1.219 57.381 56.287 -0.209 0.000 0.929 166 K CB -0.678 31.680 32.500 -0.237 0.000 0.714 166 K HN 0.376 nan 8.250 nan 0.000 0.440 167 I N 1.230 121.551 120.570 -0.414 0.000 2.208 167 I HA -0.284 3.886 4.170 0.000 0.000 0.245 167 I C 2.222 178.213 176.117 -0.211 0.000 1.097 167 I CA 1.097 62.060 61.300 -0.561 0.000 1.363 167 I CB -0.223 37.308 38.000 -0.782 0.000 1.051 167 I HN 0.067 nan 8.210 nan 0.000 0.413 168 L N -0.066 121.079 121.223 -0.130 0.000 2.291 168 L HA -0.139 4.201 4.340 0.000 0.000 0.214 168 L C 2.422 179.364 176.870 0.120 0.000 1.120 168 L CA 0.823 55.682 54.840 0.033 0.000 0.799 168 L CB -0.569 41.476 42.059 -0.024 0.000 0.925 168 L HN 0.258 nan 8.230 nan 0.000 0.446 169 E N 0.570 120.797 120.200 0.046 0.000 2.070 169 E HA -0.226 4.124 4.350 0.000 0.000 0.197 169 E C -0.499 176.157 176.600 0.094 0.000 1.004 169 E CA 1.794 58.227 56.400 0.055 0.000 0.805 169 E CB -0.802 28.905 29.700 0.012 0.000 0.744 169 E HN 0.450 nan 8.360 nan 0.000 0.451 170 P HA -0.162 nan 4.420 nan 0.000 0.219 170 P C 1.329 178.671 177.300 0.070 0.000 1.150 170 P CA 1.099 64.271 63.100 0.120 0.000 0.814 170 P CB -0.174 31.651 31.700 0.208 0.000 0.787 171 F N 1.425 121.367 119.950 -0.012 0.000 2.259 171 F HA 0.020 4.547 4.527 0.000 0.000 0.298 171 F C 2.365 178.143 175.800 -0.037 0.000 1.088 171 F CA 1.179 59.127 58.000 -0.086 0.000 1.358 171 F CB -0.171 38.805 39.000 -0.041 0.000 1.040 171 F HN -0.259 nan 8.300 nan 0.000 0.505 172 K N -0.049 120.459 120.400 0.180 0.000 2.362 172 K HA -0.138 4.182 4.320 0.000 0.000 0.200 172 K C 1.710 178.302 176.600 -0.014 0.000 1.046 172 K CA 0.815 57.157 56.287 0.093 0.000 0.952 172 K CB 0.106 32.657 32.500 0.084 0.000 0.753 172 K HN 0.076 nan 8.250 nan 0.000 0.466 173 K N 0.300 120.674 120.400 -0.042 0.000 2.334 173 K HA 0.035 4.355 4.320 0.000 0.000 0.195 173 K C 1.660 178.189 176.600 -0.118 0.000 1.045 173 K CA 0.579 56.828 56.287 -0.064 0.000 1.004 173 K CB 0.373 32.854 32.500 -0.032 0.000 0.837 173 K HN 0.272 nan 8.250 nan 0.000 0.510 174 Q N 0.960 120.638 119.800 -0.203 0.000 2.437 174 Q HA -0.099 4.241 4.340 0.000 0.000 0.210 174 Q C -0.527 175.322 176.000 -0.253 0.000 0.972 174 Q CA 0.797 56.453 55.803 -0.245 0.000 0.903 174 Q CB -0.111 28.414 28.738 -0.355 0.000 0.967 174 Q HN 0.331 nan 8.270 nan 0.000 0.486 175 N N -2.272 116.280 118.700 -0.247 0.000 2.946 175 N HA 0.141 4.881 4.740 0.000 0.000 0.213 175 N C -2.782 172.661 175.510 -0.113 0.000 1.440 175 N CA -1.071 51.869 53.050 -0.183 0.000 0.745 175 N CB 0.887 39.232 38.487 -0.236 0.000 1.471 175 N HN -0.274 nan 8.380 nan 0.000 0.569 176 P HA -0.172 nan 4.420 nan 0.000 0.215 176 P C 0.556 177.844 177.300 -0.019 0.000 1.157 176 P CA 1.256 64.333 63.100 -0.037 0.000 0.874 176 P CB 0.253 31.934 31.700 -0.032 0.000 0.790 177 D N -0.502 119.885 120.400 -0.023 0.000 2.149 177 D HA -0.115 4.525 4.640 0.000 0.000 0.198 177 D C 1.187 177.488 176.300 0.003 0.000 0.990 177 D CA 0.667 54.662 54.000 -0.008 0.000 0.839 177 D CB -0.597 40.197 40.800 -0.009 0.000 0.948 177 D HN 0.215 nan 8.370 nan 0.000 0.460 178 I N 2.159 122.728 120.570 -0.001 0.000 2.471 178 I HA 0.044 4.214 4.170 0.000 0.000 0.286 178 I C -0.204 175.936 176.117 0.037 0.000 1.079 178 I CA -0.312 60.997 61.300 0.015 0.000 1.398 178 I CB 0.750 38.751 38.000 0.002 0.000 1.403 178 I HN -0.301 nan 8.210 nan 0.000 0.530 179 V N 6.260 126.198 119.914 0.039 0.000 2.617 179 V HA 0.621 4.742 4.120 0.000 0.000 0.298 179 V C -0.171 175.957 176.094 0.056 0.000 1.048 179 V CA -0.625 61.702 62.300 0.044 0.000 0.964 179 V CB 1.506 33.348 31.823 0.031 0.000 1.004 179 V HN 0.688 nan 8.190 nan 0.000 0.466 180 I N 3.614 124.222 120.570 0.064 0.000 2.785 180 I HA 0.681 4.851 4.170 0.000 0.000 0.302 180 I C -0.891 175.288 176.117 0.102 0.000 1.069 180 I CA -0.578 60.763 61.300 0.068 0.000 1.045 180 I CB 2.164 40.188 38.000 0.040 0.000 1.236 180 I HN 0.839 nan 8.210 nan 0.000 0.429 181 Y N 3.420 123.700 120.300 -0.033 0.000 2.562 181 Y HA 0.738 5.289 4.550 0.000 0.000 0.345 181 Y C -1.399 174.487 175.900 -0.024 0.000 1.045 181 Y CA -0.634 57.427 58.100 -0.065 0.000 1.028 181 Y CB 1.880 40.238 38.460 -0.170 0.000 1.297 181 Y HN 0.687 nan 8.280 nan 0.000 0.463 182 Q N 3.021 122.184 119.800 -1.062 0.000 2.418 182 Q HA 0.630 4.970 4.340 0.000 0.000 0.282 182 Q C -2.521 173.163 176.000 -0.526 0.000 1.044 182 Q CA -0.872 54.600 55.803 -0.552 0.000 0.813 182 Q CB 2.957 31.577 28.738 -0.197 0.000 1.428 182 Q HN 0.681 nan 8.270 nan 0.000 0.402 183 Y N 2.313 122.461 120.300 -0.253 0.000 2.314 183 Y HA 0.396 4.947 4.550 0.000 0.000 0.317 183 Y C -0.225 175.755 175.900 0.133 0.000 1.234 183 Y CA -0.349 57.739 58.100 -0.020 0.000 1.111 183 Y CB 1.342 39.912 38.460 0.184 0.000 1.283 183 Y HN 0.988 nan 8.280 nan 0.000 0.418 184 M N 1.013 120.588 119.600 -0.042 0.000 7.319 184 M HA -0.381 4.099 4.480 0.000 0.000 0.279 184 M C 0.050 176.389 176.300 0.066 0.000 0.480 184 M CA 2.709 58.011 55.300 0.003 0.000 1.311 184 M CB -0.926 31.717 32.600 0.071 0.000 0.421 184 M HN 0.740 nan 8.290 nan 0.000 0.396 185 D N 0.191 120.664 120.400 0.121 0.000 2.599 185 D HA 0.267 4.908 4.640 0.000 0.000 0.249 185 D C -0.851 175.555 176.300 0.176 0.000 1.313 185 D CA -0.036 54.034 54.000 0.116 0.000 0.815 185 D CB 0.438 41.262 40.800 0.041 0.000 1.077 185 D HN 0.324 nan 8.370 nan 0.000 0.492 186 D N 0.867 121.407 120.400 0.234 0.000 2.457 186 D HA 0.441 5.081 4.640 0.000 0.000 0.240 186 D C -0.375 176.064 176.300 0.232 0.000 1.041 186 D CA -0.374 53.788 54.000 0.269 0.000 0.861 186 D CB 2.637 43.727 40.800 0.483 0.000 1.394 186 D HN -0.079 nan 8.370 nan 0.000 0.473 187 L N 2.787 124.105 121.223 0.158 0.000 2.462 187 L HA 0.250 4.590 4.340 0.000 0.000 0.255 187 L C -1.089 175.816 176.870 0.058 0.000 1.076 187 L CA -0.710 54.192 54.840 0.103 0.000 0.920 187 L CB 0.629 42.712 42.059 0.040 0.000 1.214 187 L HN 0.312 nan 8.230 nan 0.000 0.472 188 Y N 2.478 122.729 120.300 -0.082 0.000 2.616 188 Y HA 0.200 4.750 4.550 0.000 0.000 0.350 188 Y C 0.496 176.352 175.900 -0.074 0.000 1.119 188 Y CA -0.412 57.605 58.100 -0.138 0.000 1.467 188 Y CB 0.158 38.480 38.460 -0.230 0.000 1.287 188 Y HN 0.115 nan 8.280 nan 0.000 0.504 189 V N 2.336 122.250 119.914 0.001 0.000 2.686 189 V HA 0.832 4.952 4.120 0.000 0.000 0.295 189 V C 0.645 176.769 176.094 0.050 0.000 1.057 189 V CA -0.523 61.790 62.300 0.023 0.000 1.012 189 V CB 1.354 33.175 31.823 -0.003 0.000 1.006 189 V HN 0.821 nan 8.190 nan 0.000 0.477 190 G N 1.850 110.695 108.800 0.075 0.000 2.755 190 G HA2 0.688 4.649 3.960 0.000 0.000 0.297 190 G HA3 0.688 4.649 3.960 0.000 0.000 0.297 190 G C -0.999 173.990 174.900 0.148 0.000 1.441 190 G CA 0.093 45.272 45.100 0.131 0.000 0.964 190 G HN 1.136 nan 8.290 nan 0.000 0.540 191 S N -0.060 115.814 115.700 0.289 0.000 2.611 191 S HA 0.596 5.066 4.470 0.000 0.000 0.268 191 S C -1.853 172.887 174.600 0.233 0.000 1.156 191 S CA -0.951 57.374 58.200 0.207 0.000 0.817 191 S CB 2.278 65.531 63.200 0.088 0.000 1.122 191 S HN 0.299 nan 8.310 nan 0.000 0.466 192 D N 1.342 121.828 120.400 0.144 0.000 2.772 192 D HA 0.510 5.150 4.640 0.000 0.000 0.273 192 D C -0.737 175.631 176.300 0.113 0.000 1.233 192 D CA 0.050 54.115 54.000 0.109 0.000 0.984 192 D CB 0.028 40.865 40.800 0.062 0.000 1.000 192 D HN 0.426 nan 8.370 nan 0.000 0.514 193 L N 0.491 121.828 121.223 0.190 0.000 2.354 193 L HA 0.342 4.682 4.340 0.000 0.000 0.269 193 L C 0.537 177.492 176.870 0.142 0.000 1.005 193 L CA -1.144 53.788 54.840 0.152 0.000 0.819 193 L CB 2.061 44.215 42.059 0.158 0.000 1.311 193 L HN -0.114 nan 8.230 nan 0.000 0.423 194 E N 2.784 123.039 120.200 0.091 0.000 2.415 194 E HA 0.018 4.368 4.350 0.000 0.000 0.263 194 E C 1.200 177.851 176.600 0.084 0.000 0.995 194 E CA -0.236 56.202 56.400 0.063 0.000 0.915 194 E CB 0.861 30.590 29.700 0.047 0.000 0.951 194 E HN 0.422 nan 8.360 nan 0.000 0.449 195 I N 2.287 122.881 120.570 0.041 0.000 2.237 195 I HA -0.363 3.807 4.170 0.000 0.000 0.245 195 I C 1.932 178.106 176.117 0.094 0.000 1.013 195 I CA 2.420 63.743 61.300 0.037 0.000 1.298 195 I CB -2.094 35.916 38.000 0.017 0.000 0.995 195 I HN 0.663 nan 8.210 nan 0.000 0.422 196 G N -0.531 108.316 108.800 0.079 0.000 2.395 196 G HA2 -0.232 3.728 3.960 0.000 0.000 0.214 196 G HA3 -0.232 3.728 3.960 0.000 0.000 0.214 196 G C 1.564 176.517 174.900 0.088 0.000 1.177 196 G CA 0.661 45.807 45.100 0.077 0.000 0.794 196 G HN 0.519 nan 8.290 nan 0.000 0.532 197 Q N -0.687 119.165 119.800 0.086 0.000 2.170 197 Q HA -0.186 4.154 4.340 0.000 0.000 0.203 197 Q C 2.193 178.250 176.000 0.095 0.000 0.976 197 Q CA 1.139 56.986 55.803 0.074 0.000 0.858 197 Q CB -0.242 28.534 28.738 0.063 0.000 0.907 197 Q HN 0.650 nan 8.270 nan 0.000 0.433 198 H N 0.535 119.624 119.070 0.031 0.000 2.284 198 H HA 0.019 4.575 4.556 0.000 0.000 0.304 198 H C 1.837 177.188 175.328 0.038 0.000 1.069 198 H CA 1.405 57.472 56.048 0.033 0.000 1.327 198 H CB 0.205 29.982 29.762 0.025 0.000 1.387 198 H HN 0.191 nan 8.280 nan 0.000 0.498 199 R N 0.133 120.784 120.500 0.253 0.000 2.241 199 R HA -0.084 4.256 4.340 0.000 0.000 0.224 199 R C 2.294 178.657 176.300 0.105 0.000 1.101 199 R CA 1.500 57.705 56.100 0.175 0.000 0.995 199 R CB -0.066 30.317 30.300 0.138 0.000 0.870 199 R HN 0.518 nan 8.270 nan 0.000 0.463 200 T N -0.850 113.755 114.554 0.085 0.000 2.809 200 T HA -0.004 4.347 4.350 0.000 0.000 0.260 200 T C 1.760 176.501 174.700 0.068 0.000 1.039 200 T CA 0.336 62.477 62.100 0.068 0.000 1.141 200 T CB 0.000 68.902 68.868 0.056 0.000 0.869 200 T HN -0.034 nan 8.240 nan 0.000 0.437 201 K N 0.843 121.274 120.400 0.051 0.000 2.160 201 K HA -0.025 4.295 4.320 0.000 0.000 0.206 201 K C 2.190 178.856 176.600 0.109 0.000 1.047 201 K CA 0.823 57.157 56.287 0.079 0.000 0.930 201 K CB -0.442 32.058 32.500 -0.001 0.000 0.720 201 K HN 0.400 nan 8.250 nan 0.000 0.450 202 I N 0.700 121.295 120.570 0.043 0.000 2.252 202 I HA -0.199 3.971 4.170 0.000 0.000 0.245 202 I C 2.284 178.421 176.117 0.032 0.000 1.102 202 I CA 1.187 62.502 61.300 0.025 0.000 1.385 202 I CB -1.080 36.946 38.000 0.043 0.000 1.064 202 I HN 0.146 nan 8.210 nan 0.000 0.414 203 E N 1.449 121.684 120.200 0.058 0.000 2.204 203 E HA -0.196 4.154 4.350 0.000 0.000 0.194 203 E C 1.977 178.619 176.600 0.070 0.000 0.989 203 E CA 1.205 57.640 56.400 0.058 0.000 0.824 203 E CB -0.018 29.720 29.700 0.063 0.000 0.756 203 E HN 0.474 nan 8.360 nan 0.000 0.477 204 E N -0.313 119.952 120.200 0.108 0.000 2.072 204 E HA -0.144 4.206 4.350 0.000 0.000 0.191 204 E C 2.050 178.743 176.600 0.155 0.000 0.985 204 E CA 1.060 57.569 56.400 0.182 0.000 0.801 204 E CB -0.201 29.657 29.700 0.263 0.000 0.750 204 E HN 0.272 nan 8.360 nan 0.000 0.452 205 L N 1.388 122.575 121.223 -0.060 0.000 2.012 205 L HA -0.201 4.140 4.340 0.000 0.000 0.210 205 L C 2.402 179.160 176.870 -0.187 0.000 1.073 205 L CA 1.792 56.283 54.840 -0.580 0.000 0.748 205 L CB -0.266 41.442 42.059 -0.586 0.000 0.891 205 L HN -0.060 nan 8.230 nan 0.000 0.431 206 R N -1.035 119.422 120.500 -0.072 0.000 2.103 206 R HA -0.208 4.132 4.340 0.000 0.000 0.242 206 R C 2.256 178.575 176.300 0.033 0.000 1.142 206 R CA 1.911 58.005 56.100 -0.010 0.000 0.960 206 R CB -0.213 30.097 30.300 0.017 0.000 0.858 206 R HN 0.514 nan 8.270 nan 0.000 0.439 207 Q N -0.817 119.022 119.800 0.064 0.000 2.172 207 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 207 Q C 1.882 177.962 176.000 0.134 0.000 0.964 207 Q CA 1.307 57.162 55.803 0.086 0.000 0.855 207 Q CB -0.403 28.387 28.738 0.086 0.000 0.918 207 Q HN 0.635 nan 8.270 nan 0.000 0.444 208 H N 0.378 119.482 119.070 0.056 0.000 2.270 208 H HA -0.082 4.474 4.556 0.000 0.000 0.299 208 H C 2.073 177.535 175.328 0.223 0.000 1.077 208 H CA 1.293 57.417 56.048 0.127 0.000 1.294 208 H CB 0.103 29.942 29.762 0.129 0.000 1.371 208 H HN 0.134 nan 8.280 nan 0.000 0.491 209 L N 0.314 121.557 121.223 0.033 0.000 2.012 209 L HA -0.225 4.115 4.340 0.000 0.000 0.210 209 L C 2.794 179.725 176.870 0.102 0.000 1.073 209 L CA 0.790 55.635 54.840 0.008 0.000 0.748 209 L CB -0.437 41.596 42.059 -0.043 0.000 0.891 209 L HN 0.293 nan 8.230 nan 0.000 0.431 210 L N -0.100 121.166 121.223 0.070 0.000 2.265 210 L HA -0.164 4.176 4.340 0.000 0.000 0.215 210 L C 2.491 179.387 176.870 0.043 0.000 1.117 210 L CA 1.575 56.452 54.840 0.062 0.000 0.782 210 L CB -0.750 41.338 42.059 0.048 0.000 0.914 210 L HN 0.112 nan 8.230 nan 0.000 0.441 211 R N -2.401 118.109 120.500 0.016 0.000 2.236 211 R HA -0.127 4.213 4.340 0.000 0.000 0.208 211 R C 1.623 177.783 176.300 -0.235 0.000 1.036 211 R CA 1.085 57.118 56.100 -0.111 0.000 1.001 211 R CB -0.089 30.124 30.300 -0.145 0.000 0.896 211 R HN 0.430 nan 8.270 nan 0.000 0.464 212 W N -1.881 119.372 121.300 -0.079 0.000 2.651 212 W HA 0.223 4.883 4.660 0.000 0.000 0.311 212 W C 1.736 178.231 176.519 -0.040 0.000 1.114 212 W CA 1.354 58.653 57.345 -0.077 0.000 1.490 212 W CB -0.115 29.262 29.460 -0.138 0.000 1.182 212 W HN 0.129 nan 8.180 nan 0.000 0.495 213 G N -1.877 107.060 108.800 0.229 0.000 4.476 213 G HA2 0.080 4.040 3.960 0.000 0.000 0.169 213 G HA3 0.080 4.040 3.960 0.000 0.000 0.169 213 G C -0.139 174.832 174.900 0.118 0.000 0.802 213 G CA -0.582 44.601 45.100 0.138 0.000 0.782 213 G HN -0.055 nan 8.290 nan 0.000 0.461 214 L N 2.003 123.295 121.223 0.115 0.000 2.464 214 L HA 0.570 4.910 4.340 0.000 0.000 0.264 214 L C 0.147 177.073 176.870 0.093 0.000 1.199 214 L CA 0.136 55.038 54.840 0.104 0.000 0.818 214 L CB 0.826 42.925 42.059 0.065 0.000 1.102 214 L HN -0.013 nan 8.230 nan 0.000 0.473 215 T N -0.529 114.086 114.554 0.103 0.000 2.876 215 T HA 0.484 4.834 4.350 0.000 0.000 0.289 215 T C -0.373 174.375 174.700 0.081 0.000 1.014 215 T CA -0.604 61.545 62.100 0.082 0.000 0.986 215 T CB 1.858 70.772 68.868 0.076 0.000 1.021 215 T HN 0.559 nan 8.240 nan 0.000 0.458 216 T N 3.318 117.910 114.554 0.064 0.000 3.141 216 T HA 0.318 4.668 4.350 0.000 0.000 0.377 216 T C -2.214 172.517 174.700 0.052 0.000 1.258 216 T CA -1.084 61.052 62.100 0.060 0.000 1.263 216 T CB 1.242 70.141 68.868 0.052 0.000 1.066 216 T HN 0.245 nan 8.240 nan 0.000 0.546 217 P HA -0.018 nan 4.420 nan 0.000 0.226 217 P C 0.255 177.579 177.300 0.040 0.000 1.153 217 P CA 0.527 63.651 63.100 0.041 0.000 0.777 217 P CB 0.017 31.739 31.700 0.036 0.000 0.794 218 D N 0.566 120.994 120.400 0.046 0.000 2.348 218 D HA -0.021 4.619 4.640 0.000 0.000 0.259 218 D C 0.830 177.161 176.300 0.051 0.000 1.296 218 D CA -0.213 53.815 54.000 0.046 0.000 0.931 218 D CB 0.945 41.775 40.800 0.051 0.000 1.067 218 D HN -0.079 nan 8.370 nan 0.000 0.503 219 K N 1.339 121.766 120.400 0.046 0.000 2.227 219 K HA -0.256 4.064 4.320 0.000 0.000 0.208 219 K C 1.317 177.954 176.600 0.061 0.000 1.045 219 K CA 2.212 58.528 56.287 0.049 0.000 0.931 219 K CB -0.478 32.047 32.500 0.042 0.000 0.721 219 K HN 0.797 nan 8.250 nan 0.000 0.469 220 K N -0.490 119.956 120.400 0.077 0.000 1.667 220 K HA 0.139 4.459 4.320 0.000 0.000 0.287 220 K C -0.724 175.970 176.600 0.156 0.000 0.799 220 K CA -0.031 56.320 56.287 0.107 0.000 0.408 220 K CB 0.061 32.627 32.500 0.109 0.000 2.856 220 K HN 0.334 nan 8.250 nan 0.000 1.006 221 H N 1.642 120.750 119.070 0.064 0.000 2.934 221 H HA 0.291 4.847 4.556 0.000 0.000 0.273 221 H C 0.177 175.550 175.328 0.075 0.000 1.121 221 H CA 0.107 56.201 56.048 0.075 0.000 1.451 221 H CB 1.550 31.369 29.762 0.095 0.000 1.469 221 H HN 0.581 nan 8.280 nan 0.000 0.476 222 Q N 3.621 123.418 119.800 -0.004 0.000 2.373 222 Q HA 0.088 4.428 4.340 0.000 0.000 0.210 222 Q C 0.412 176.333 176.000 -0.132 0.000 0.913 222 Q CA 0.540 56.308 55.803 -0.058 0.000 0.911 222 Q CB 0.533 29.279 28.738 0.013 0.000 1.040 222 Q HN 0.692 nan 8.270 nan 0.000 0.521 223 K N 1.563 121.886 120.400 -0.128 0.000 2.349 223 K HA 0.204 4.524 4.320 0.000 0.000 0.288 223 K C -0.599 175.896 176.600 -0.174 0.000 1.058 223 K CA -0.351 55.939 56.287 0.004 0.000 0.953 223 K CB -0.250 32.404 32.500 0.256 0.000 0.997 223 K HN 0.223 nan 8.250 nan 0.000 0.477 224 E N 4.372 124.487 120.200 -0.143 0.000 2.465 224 E HA 0.032 4.382 4.350 0.000 0.000 0.260 224 E C -1.571 174.750 176.600 -0.466 0.000 0.980 224 E CA -1.577 54.688 56.400 -0.226 0.000 0.927 224 E CB 0.332 29.960 29.700 -0.120 0.000 0.934 224 E HN 0.466 nan 8.360 nan 0.000 0.459 225 P HA -0.193 nan 4.420 nan 0.000 0.222 225 P C -1.840 174.949 177.300 -0.852 0.000 1.154 225 P CA 1.499 64.318 63.100 -0.467 0.000 0.874 225 P CB -1.059 30.595 31.700 -0.076 0.000 0.787 226 P HA 0.184 nan 4.420 nan 0.000 0.293 226 P C -0.547 176.522 177.300 -0.385 0.000 1.313 226 P CA 0.115 63.059 63.100 -0.260 0.000 0.787 226 P CB 0.126 31.872 31.700 0.076 0.000 0.910 227 F N 2.176 122.213 119.950 0.144 0.000 2.450 227 F HA 0.426 4.953 4.527 0.000 0.000 0.332 227 F C 0.732 176.698 175.800 0.276 0.000 1.093 227 F CA -0.850 57.289 58.000 0.231 0.000 1.003 227 F CB 1.323 40.523 39.000 0.334 0.000 1.151 227 F HN 0.009 nan 8.300 nan 0.000 0.474 228 L N 3.879 125.398 121.223 0.493 0.000 2.701 228 L HA 0.152 4.492 4.340 0.000 0.000 0.237 228 L C -0.814 176.343 176.870 0.477 0.000 1.204 228 L CA -0.215 54.864 54.840 0.398 0.000 1.109 228 L CB 0.140 42.358 42.059 0.265 0.000 1.409 228 L HN 0.649 nan 8.230 nan 0.000 0.428 229 W N 5.696 127.203 121.300 0.345 0.000 2.416 229 W HA 0.183 4.843 4.660 0.000 0.000 0.318 229 W C -0.160 176.539 176.519 0.301 0.000 1.150 229 W CA -0.847 56.649 57.345 0.251 0.000 1.392 229 W CB 0.962 30.464 29.460 0.070 0.000 1.311 229 W HN 0.392 nan 8.180 nan 0.000 0.436 230 M N 5.756 125.265 119.600 -0.152 0.000 2.302 230 M HA -0.245 4.235 4.480 0.000 0.000 0.200 230 M C 1.147 177.476 176.300 0.049 0.000 0.366 230 M CA 1.784 56.935 55.300 -0.248 0.000 0.440 230 M CB -2.570 29.627 32.600 -0.671 0.000 1.475 230 M HN 0.999 nan 8.290 nan 0.000 0.905 231 G N -1.974 106.873 108.800 0.079 0.000 2.417 231 G HA2 -0.339 3.621 3.960 0.000 0.000 0.233 231 G HA3 -0.339 3.621 3.960 0.000 0.000 0.233 231 G C 0.040 175.084 174.900 0.241 0.000 1.103 231 G CA 0.253 45.384 45.100 0.052 0.000 0.647 231 G HN 0.577 nan 8.290 nan 0.000 0.512 232 Y N 2.243 122.710 120.300 0.279 0.000 2.702 232 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 232 Y C 1.057 177.152 175.900 0.324 0.000 1.235 232 Y CA 0.966 59.278 58.100 0.353 0.000 1.492 232 Y CB 0.420 39.091 38.460 0.352 0.000 1.308 232 Y HN 0.560 nan 8.280 nan 0.000 0.589 233 E N 4.771 125.246 120.200 0.459 0.000 2.109 233 E HA 0.555 4.905 4.350 0.000 0.000 0.278 233 E C -1.237 175.453 176.600 0.151 0.000 0.954 233 E CA -0.695 55.856 56.400 0.251 0.000 0.779 233 E CB 0.477 30.309 29.700 0.220 0.000 1.093 233 E HN 0.674 nan 8.360 nan 0.000 0.401 234 L N 3.080 124.356 121.223 0.090 0.000 2.296 234 L HA 0.627 4.968 4.340 0.000 0.000 0.286 234 L C -0.495 176.312 176.870 -0.106 0.000 1.023 234 L CA -0.845 54.105 54.840 0.183 0.000 0.812 234 L CB 1.354 43.725 42.059 0.520 0.000 1.223 234 L HN 0.765 nan 8.230 nan 0.000 0.421 235 H N 2.297 121.620 119.070 0.421 0.000 2.821 235 H HA 0.278 4.834 4.556 0.000 0.000 0.373 235 H C -1.836 173.705 175.328 0.354 0.000 1.165 235 H CA -1.709 54.510 56.048 0.286 0.000 1.154 235 H CB 1.381 31.252 29.762 0.182 0.000 1.765 235 H HN 0.315 nan 8.280 nan 0.000 0.549 236 P HA -0.246 nan 4.420 nan 0.000 0.219 236 P C 0.270 177.816 177.300 0.411 0.000 1.145 236 P CA 1.896 65.209 63.100 0.355 0.000 0.813 236 P CB 0.421 32.251 31.700 0.217 0.000 0.771 237 D N -2.609 117.974 120.400 0.304 0.000 2.497 237 D HA 0.038 4.678 4.640 0.000 0.000 0.256 237 D C 0.359 176.576 176.300 -0.139 0.000 1.273 237 D CA -0.027 54.078 54.000 0.176 0.000 0.812 237 D CB 0.529 41.406 40.800 0.129 0.000 1.190 237 D HN 0.293 nan 8.370 nan 0.000 0.524 238 K N 0.037 120.392 120.400 -0.075 0.000 2.512 238 K HA 0.588 4.908 4.320 0.000 0.000 0.263 238 K C -1.103 175.645 176.600 0.246 0.000 0.966 238 K CA -0.949 55.319 56.287 -0.031 0.000 0.851 238 K CB 2.388 34.921 32.500 0.055 0.000 1.395 238 K HN 0.119 nan 8.250 nan 0.000 0.440 239 W N 0.355 121.728 121.300 0.122 0.000 3.167 239 W HA 0.673 5.333 4.660 0.000 0.000 0.324 239 W C -1.504 175.057 176.519 0.070 0.000 1.230 239 W CA -0.820 56.643 57.345 0.196 0.000 1.184 239 W CB 1.083 30.680 29.460 0.228 0.000 1.414 239 W HN 0.759 nan 8.180 nan 0.000 0.551 240 T N 0.423 115.003 114.554 0.045 0.000 2.641 240 T HA 0.354 4.704 4.350 0.000 0.000 0.268 240 T C -1.467 173.353 174.700 0.201 0.000 1.567 240 T CA -0.312 61.658 62.100 -0.217 0.000 1.026 240 T CB 1.141 69.604 68.868 -0.675 0.000 2.004 240 T HN 0.449 nan 8.240 nan 0.000 0.423 241 V N 2.004 121.996 119.914 0.130 0.000 2.925 241 V HA 0.223 4.343 4.120 0.000 0.000 0.252 241 V C 0.491 176.683 176.094 0.162 0.000 0.913 241 V CA -0.432 61.993 62.300 0.208 0.000 0.933 241 V CB 1.169 33.153 31.823 0.268 0.000 1.039 241 V HN 0.729 nan 8.190 nan 0.000 0.507 242 Q N 2.669 122.565 119.800 0.161 0.000 2.077 242 Q HA -0.083 4.257 4.340 0.000 0.000 0.206 242 Q C -1.274 174.792 176.000 0.111 0.000 0.989 242 Q CA 1.929 57.821 55.803 0.149 0.000 0.853 242 Q CB -0.462 28.382 28.738 0.176 0.000 0.907 242 Q HN 0.581 nan 8.270 nan 0.000 0.418 243 P HA 0.119 nan 4.420 nan 0.000 0.266 243 P C -1.102 176.210 177.300 0.020 0.000 1.586 243 P CA 0.214 63.340 63.100 0.043 0.000 1.088 243 P CB 0.491 32.207 31.700 0.026 0.000 1.584 244 I N 4.769 125.353 120.570 0.023 0.000 2.948 244 I HA 0.116 4.287 4.170 0.000 0.000 0.308 244 I C -0.757 175.341 176.117 -0.032 0.000 1.478 244 I CA -0.909 60.389 61.300 -0.004 0.000 0.843 244 I CB 0.752 38.771 38.000 0.032 0.000 2.100 244 I HN -0.030 nan 8.210 nan 0.000 0.625 245 V N 3.140 123.038 119.914 -0.027 0.000 2.384 245 V HA 0.730 4.850 4.120 0.000 0.000 0.287 245 V C -0.621 175.463 176.094 -0.017 0.000 1.020 245 V CA -0.717 61.571 62.300 -0.020 0.000 0.850 245 V CB 1.228 33.047 31.823 -0.007 0.000 0.987 245 V HN 0.297 nan 8.190 nan 0.000 0.436 246 L N 3.739 124.958 121.223 -0.006 0.000 2.316 246 L HA 0.854 5.194 4.340 0.000 0.000 0.280 246 L C -2.286 174.621 176.870 0.062 0.000 1.006 246 L CA -1.689 53.163 54.840 0.021 0.000 0.836 246 L CB 0.255 42.321 42.059 0.011 0.000 1.221 246 L HN 0.384 nan 8.230 nan 0.000 0.418 247 P HA 0.448 nan 4.420 nan 0.000 0.270 247 P C -0.328 177.056 177.300 0.140 0.000 1.223 247 P CA 0.046 63.198 63.100 0.087 0.000 0.785 247 P CB 0.539 32.285 31.700 0.076 0.000 0.923 248 E N 2.006 122.220 120.200 0.024 0.000 2.145 248 E HA 0.386 4.736 4.350 0.000 0.000 0.270 248 E C -0.238 176.203 176.600 -0.265 0.000 0.906 248 E CA -0.801 55.539 56.400 -0.100 0.000 0.761 248 E CB 0.799 30.450 29.700 -0.081 0.000 1.116 248 E HN 0.259 nan 8.360 nan 0.000 0.408 249 K N 0.573 120.587 120.400 -0.643 0.000 2.209 249 K HA 0.560 4.880 4.320 0.000 0.000 0.252 249 K C -0.297 175.870 176.600 -0.723 0.000 1.062 249 K CA 0.183 56.114 56.287 -0.593 0.000 1.003 249 K CB 0.900 33.085 32.500 -0.525 0.000 1.495 249 K HN 0.659 nan 8.250 nan 0.000 0.641 250 D N -2.319 117.722 120.400 -0.598 0.000 2.345 250 D HA 0.091 4.731 4.640 0.000 0.000 0.290 250 D C -0.285 175.797 176.300 -0.364 0.000 1.107 250 D CA -0.177 53.548 54.000 -0.458 0.000 0.836 250 D CB 0.419 41.067 40.800 -0.253 0.000 1.406 250 D HN 0.138 nan 8.370 nan 0.000 0.532 251 S N 0.831 116.347 115.700 -0.307 0.000 2.472 251 S HA 0.285 4.755 4.470 0.000 0.000 0.191 251 S C -1.034 173.598 174.600 0.053 0.000 1.244 251 S CA -1.043 57.099 58.200 -0.096 0.000 1.227 251 S CB -0.153 63.018 63.200 -0.049 0.000 1.381 251 S HN 0.358 nan 8.310 nan 0.000 0.394 252 W N 2.011 123.306 121.300 -0.009 0.000 2.215 252 W HA 0.711 5.371 4.660 0.000 0.000 0.342 252 W C 0.416 176.930 176.519 -0.008 0.000 1.237 252 W CA -1.213 56.127 57.345 -0.009 0.000 1.283 252 W CB -1.127 28.326 29.460 -0.011 0.000 1.131 252 W HN 0.218 nan 8.180 nan 0.000 0.606 253 T N -2.281 112.409 114.554 0.227 0.000 2.897 253 T HA 0.337 4.688 4.350 0.000 0.000 0.278 253 T C 0.796 175.489 174.700 -0.012 0.000 0.981 253 T CA -0.671 61.479 62.100 0.084 0.000 0.973 253 T CB 1.263 70.167 68.868 0.060 0.000 1.092 253 T HN 0.359 nan 8.240 nan 0.000 0.543 254 V N 1.541 121.442 119.914 -0.022 0.000 2.392 254 V HA -0.191 3.929 4.120 0.000 0.000 0.249 254 V C 2.935 178.990 176.094 -0.065 0.000 1.059 254 V CA 2.072 64.340 62.300 -0.055 0.000 1.051 254 V CB -1.103 30.701 31.823 -0.031 0.000 0.658 254 V HN 0.967 nan 8.190 nan 0.000 0.455 255 N N 0.510 119.188 118.700 -0.037 0.000 2.069 255 N HA -0.216 4.525 4.740 0.000 0.000 0.191 255 N C 1.450 176.927 175.510 -0.054 0.000 1.031 255 N CA 2.095 55.125 53.050 -0.033 0.000 0.852 255 N CB -0.106 38.376 38.487 -0.008 0.000 1.018 255 N HN 0.498 nan 8.380 nan 0.000 0.423 256 D N 0.471 120.838 120.400 -0.056 0.000 2.234 256 D HA -0.009 4.631 4.640 0.000 0.000 0.205 256 D C 2.030 178.187 176.300 -0.237 0.000 0.962 256 D CA 0.434 54.384 54.000 -0.083 0.000 0.855 256 D CB -0.088 40.734 40.800 0.036 0.000 0.951 256 D HN 0.459 nan 8.370 nan 0.000 0.500 257 I N 0.752 121.137 120.570 -0.309 0.000 2.617 257 I HA -0.176 3.995 4.170 0.000 0.000 0.256 257 I C 2.414 178.391 176.117 -0.233 0.000 1.167 257 I CA 0.645 61.708 61.300 -0.395 0.000 1.469 257 I CB -0.195 37.581 38.000 -0.374 0.000 1.098 257 I HN -0.107 nan 8.210 nan 0.000 0.436 258 Q N 1.055 120.762 119.800 -0.155 0.000 2.084 258 Q HA -0.243 4.098 4.340 0.000 0.000 0.202 258 Q C 2.257 178.199 176.000 -0.096 0.000 0.978 258 Q CA 1.428 57.169 55.803 -0.103 0.000 0.844 258 Q CB -0.155 28.539 28.738 -0.072 0.000 0.898 258 Q HN 0.428 nan 8.270 nan 0.000 0.426 259 K N 0.542 120.880 120.400 -0.103 0.000 2.148 259 K HA -0.157 4.163 4.320 0.000 0.000 0.204 259 K C 2.068 178.608 176.600 -0.101 0.000 1.050 259 K CA 0.509 56.742 56.287 -0.090 0.000 0.942 259 K CB 0.023 32.476 32.500 -0.078 0.000 0.724 259 K HN 0.055 nan 8.250 nan 0.000 0.446 260 L N 0.903 122.038 121.223 -0.146 0.000 1.988 260 L HA -0.128 4.212 4.340 0.000 0.000 0.207 260 L C 2.013 178.816 176.870 -0.112 0.000 1.071 260 L CA 1.481 56.227 54.840 -0.157 0.000 0.744 260 L CB -0.692 41.191 42.059 -0.293 0.000 0.893 260 L HN -0.068 nan 8.230 nan 0.000 0.433 261 V N 0.478 120.321 119.914 -0.118 0.000 2.380 261 V HA -0.270 3.850 4.120 0.000 0.000 0.251 261 V C 2.582 178.659 176.094 -0.028 0.000 1.063 261 V CA 1.892 64.148 62.300 -0.073 0.000 1.055 261 V CB -1.688 30.091 31.823 -0.073 0.000 0.657 261 V HN 0.667 nan 8.190 nan 0.000 0.455 262 G N -1.165 107.618 108.800 -0.029 0.000 2.403 262 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 262 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 262 G C 1.673 176.601 174.900 0.047 0.000 1.154 262 G CA 0.675 45.782 45.100 0.012 0.000 0.784 262 G HN 0.450 nan 8.290 nan 0.000 0.538 263 K N -0.370 120.026 120.400 -0.006 0.000 2.155 263 K HA 0.175 4.495 4.320 0.000 0.000 0.203 263 K C 2.470 179.109 176.600 0.066 0.000 1.052 263 K CA 0.347 56.635 56.287 0.001 0.000 0.948 263 K CB -0.155 32.309 32.500 -0.062 0.000 0.728 263 K HN 0.269 nan 8.250 nan 0.000 0.448 264 L N 0.469 121.706 121.223 0.024 0.000 2.056 264 L HA -0.186 4.154 4.340 0.000 0.000 0.207 264 L C 1.828 178.733 176.870 0.059 0.000 1.078 264 L CA 1.351 56.201 54.840 0.017 0.000 0.749 264 L CB -0.384 41.665 42.059 -0.016 0.000 0.901 264 L HN 0.220 nan 8.230 nan 0.000 0.433 265 N N -0.894 117.850 118.700 0.072 0.000 2.149 265 N HA -0.265 4.475 4.740 0.000 0.000 0.188 265 N C 1.627 177.208 175.510 0.119 0.000 1.019 265 N CA 1.331 54.429 53.050 0.081 0.000 0.857 265 N CB -0.153 38.381 38.487 0.077 0.000 0.997 265 N HN 0.395 nan 8.380 nan 0.000 0.426 266 W N 1.759 123.038 121.300 -0.034 0.000 2.333 266 W HA -0.176 4.484 4.660 0.000 0.000 0.316 266 W C 2.062 178.579 176.519 -0.004 0.000 1.215 266 W CA 1.691 59.008 57.345 -0.046 0.000 1.278 266 W CB -0.488 28.920 29.460 -0.087 0.000 1.154 266 W HN 0.094 nan 8.180 nan 0.000 0.486 267 A N 0.591 123.544 122.820 0.222 0.000 2.131 267 A HA -0.196 4.124 4.320 0.000 0.000 0.220 267 A C 1.907 179.582 177.584 0.152 0.000 1.158 267 A CA 2.007 54.156 52.037 0.187 0.000 0.665 267 A CB -0.983 18.057 19.000 0.067 0.000 0.795 267 A HN 0.337 nan 8.150 nan 0.000 0.460 268 S N 0.070 115.807 115.700 0.062 0.000 2.465 268 S HA -0.251 4.219 4.470 0.000 0.000 0.241 268 S C 1.801 176.406 174.600 0.008 0.000 1.000 268 S CA 1.462 59.678 58.200 0.027 0.000 0.964 268 S CB -0.334 62.862 63.200 -0.006 0.000 0.763 268 S HN 0.790 nan 8.310 nan 0.000 0.512 269 Q N 0.483 120.299 119.800 0.027 0.000 2.030 269 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 269 Q C 1.858 177.940 176.000 0.137 0.000 0.986 269 Q CA 1.832 57.711 55.803 0.126 0.000 0.843 269 Q CB -0.397 28.474 28.738 0.222 0.000 0.904 269 Q HN 0.689 nan 8.270 nan 0.000 0.420 270 I N -3.406 117.164 120.570 -0.001 0.000 3.565 270 I HA 0.017 4.187 4.170 0.000 0.000 0.287 270 I C 0.104 176.095 176.117 -0.210 0.000 1.193 270 I CA -0.088 61.085 61.300 -0.212 0.000 1.402 270 I CB -0.313 37.312 38.000 -0.626 0.000 1.284 270 I HN -0.071 nan 8.210 nan 0.000 0.454 271 Y N 5.481 125.730 120.300 -0.084 0.000 2.730 271 Y HA 0.219 4.769 4.550 0.000 0.000 0.354 271 Y C -1.951 173.920 175.900 -0.048 0.000 1.139 271 Y CA -2.345 55.719 58.100 -0.059 0.000 1.516 271 Y CB -0.651 37.784 38.460 -0.041 0.000 1.204 271 Y HN 0.067 nan 8.280 nan 0.000 0.520 272 P HA 0.136 nan 4.420 nan 0.000 0.276 272 P C 0.781 178.107 177.300 0.043 0.000 1.243 272 P CA 0.631 63.748 63.100 0.029 0.000 0.768 272 P CB 1.449 33.149 31.700 -0.000 0.000 0.856 273 G N 3.292 112.107 108.800 0.026 0.000 2.176 273 G HA2 -0.211 3.749 3.960 0.000 0.000 0.232 273 G HA3 -0.211 3.749 3.960 0.000 0.000 0.232 273 G C 0.250 175.163 174.900 0.022 0.000 0.986 273 G CA -0.472 44.643 45.100 0.025 0.000 0.643 273 G HN 0.520 nan 8.290 nan 0.000 0.522 274 I N 2.355 122.941 120.570 0.027 0.000 2.662 274 I HA 0.116 4.287 4.170 0.000 0.000 0.285 274 I C 0.770 176.893 176.117 0.011 0.000 1.161 274 I CA 0.695 62.004 61.300 0.015 0.000 1.415 274 I CB 0.384 38.392 38.000 0.015 0.000 1.385 274 I HN 0.196 nan 8.210 nan 0.000 0.552 275 K N 6.133 126.535 120.400 0.004 0.000 2.244 275 K HA 0.459 4.779 4.320 0.000 0.000 0.260 275 K C -0.361 176.237 176.600 -0.004 0.000 0.951 275 K CA -0.742 55.548 56.287 0.004 0.000 0.826 275 K CB 2.334 34.834 32.500 0.001 0.000 1.108 275 K HN 0.297 nan 8.250 nan 0.000 0.433 276 V N 1.723 121.635 119.914 -0.004 0.000 3.176 276 V HA 0.028 4.148 4.120 0.000 0.000 0.332 276 V C 2.168 178.252 176.094 -0.016 0.000 1.414 276 V CA 0.632 62.924 62.300 -0.014 0.000 1.133 276 V CB -0.175 31.640 31.823 -0.014 0.000 1.088 276 V HN 0.891 nan 8.190 nan 0.000 0.473 277 R N 0.968 121.462 120.500 -0.011 0.000 2.113 277 R HA -0.220 4.120 4.340 0.000 0.000 0.231 277 R C 1.929 178.220 176.300 -0.015 0.000 1.129 277 R CA 2.288 58.381 56.100 -0.012 0.000 0.915 277 R CB -1.130 29.166 30.300 -0.008 0.000 0.837 277 R HN 0.610 nan 8.270 nan 0.000 0.430 278 Q N 0.353 120.145 119.800 -0.012 0.000 2.230 278 Q HA 0.063 4.403 4.340 0.000 0.000 0.202 278 Q C 2.242 178.232 176.000 -0.018 0.000 0.963 278 Q CA 0.699 56.496 55.803 -0.011 0.000 0.866 278 Q CB -0.086 28.650 28.738 -0.004 0.000 0.931 278 Q HN 0.375 nan 8.270 nan 0.000 0.452 279 L N 1.335 122.542 121.223 -0.025 0.000 2.131 279 L HA -0.126 4.215 4.340 0.000 0.000 0.210 279 L C 2.233 179.065 176.870 -0.064 0.000 1.092 279 L CA 2.081 56.892 54.840 -0.047 0.000 0.759 279 L CB -0.872 41.156 42.059 -0.052 0.000 0.903 279 L HN 0.291 nan 8.230 nan 0.000 0.435 280 S N -2.307 113.365 115.700 -0.047 0.000 2.497 280 S HA -0.060 4.410 4.470 0.000 0.000 0.221 280 S C 1.838 176.416 174.600 -0.036 0.000 1.037 280 S CA -0.056 58.115 58.200 -0.048 0.000 0.920 280 S CB 0.083 63.260 63.200 -0.038 0.000 0.800 280 S HN 0.217 nan 8.310 nan 0.000 0.505 281 K N 1.467 121.851 120.400 -0.027 0.000 2.127 281 K HA -0.184 4.136 4.320 0.000 0.000 0.208 281 K C 1.878 178.468 176.600 -0.017 0.000 1.047 281 K CA 1.943 58.219 56.287 -0.018 0.000 0.927 281 K CB -0.614 31.879 32.500 -0.012 0.000 0.716 281 K HN 0.557 nan 8.250 nan 0.000 0.450 282 L N -0.901 120.308 121.223 -0.023 0.000 2.179 282 L HA 0.012 4.352 4.340 0.000 0.000 0.208 282 L C 2.004 178.859 176.870 -0.026 0.000 1.096 282 L CA 1.014 55.842 54.840 -0.020 0.000 0.779 282 L CB -0.851 41.197 42.059 -0.018 0.000 0.922 282 L HN -0.009 nan 8.230 nan 0.000 0.443 283 L N 0.820 122.020 121.223 -0.039 0.000 2.450 283 L HA -0.069 4.271 4.340 0.000 0.000 0.224 283 L C 3.012 179.867 176.870 -0.025 0.000 1.149 283 L CA 1.845 56.661 54.840 -0.040 0.000 0.816 283 L CB -0.898 41.129 42.059 -0.053 0.000 0.932 283 L HN 0.425 nan 8.230 nan 0.000 0.449 284 R N 0.389 120.878 120.500 -0.018 0.000 2.261 284 R HA -0.011 4.329 4.340 0.000 0.000 0.236 284 R C 1.377 177.673 176.300 -0.007 0.000 1.141 284 R CA 1.114 57.207 56.100 -0.011 0.000 1.001 284 R CB -2.275 28.021 30.300 -0.007 0.000 0.866 284 R HN 0.544 nan 8.270 nan 0.000 0.468 285 G N -0.867 107.929 108.800 -0.007 0.000 2.594 285 G HA2 0.423 4.383 3.960 0.000 0.000 0.243 285 G HA3 0.423 4.383 3.960 0.000 0.000 0.243 285 G C 0.664 175.562 174.900 -0.004 0.000 1.229 285 G CA 0.213 45.311 45.100 -0.003 0.000 0.843 285 G HN 0.898 nan 8.290 nan 0.000 0.578 286 T N 0.492 115.045 114.554 -0.001 0.000 2.666 286 T HA 0.281 4.631 4.350 0.000 0.000 0.265 286 T C 0.870 175.568 174.700 -0.002 0.000 1.009 286 T CA 0.767 62.867 62.100 -0.001 0.000 1.238 286 T CB -0.446 68.423 68.868 0.001 0.000 0.969 286 T HN 0.830 nan 8.240 nan 0.000 0.515 287 K N 2.460 122.857 120.400 -0.005 0.000 2.530 287 K HA 0.372 4.692 4.320 0.000 0.000 0.280 287 K C -0.197 176.400 176.600 -0.004 0.000 1.004 287 K CA 0.380 56.663 56.287 -0.007 0.000 1.071 287 K CB 0.264 32.758 32.500 -0.009 0.000 0.876 287 K HN 0.787 nan 8.250 nan 0.000 0.487 288 A N 5.020 127.837 122.820 -0.005 0.000 2.771 288 A HA 0.213 4.533 4.320 0.000 0.000 0.301 288 A C 0.327 177.910 177.584 -0.002 0.000 1.194 288 A CA -0.715 51.321 52.037 -0.002 0.000 0.837 288 A CB 0.002 19.003 19.000 0.002 0.000 1.438 288 A HN 0.859 nan 8.150 nan 0.000 0.436 289 L N 0.867 122.087 121.223 -0.005 0.000 2.151 289 L HA -0.105 4.235 4.340 0.000 0.000 0.215 289 L C 1.668 178.539 176.870 0.001 0.000 1.084 289 L CA 2.892 57.728 54.840 -0.007 0.000 0.764 289 L CB -1.368 40.686 42.059 -0.009 0.000 0.891 289 L HN 0.548 nan 8.230 nan 0.000 0.435 290 T N -0.164 114.394 114.554 0.006 0.000 3.169 290 T HA 0.075 4.425 4.350 0.000 0.000 0.250 290 T C 0.467 175.178 174.700 0.019 0.000 1.111 290 T CA 0.087 62.196 62.100 0.014 0.000 1.010 290 T CB -0.746 68.129 68.868 0.013 0.000 0.984 290 T HN 0.748 nan 8.240 nan 0.000 0.537 291 E N 0.410 120.619 120.200 0.015 0.000 2.167 291 E HA 0.555 4.905 4.350 0.000 0.000 0.284 291 E C -0.181 176.437 176.600 0.030 0.000 1.016 291 E CA -0.757 55.655 56.400 0.020 0.000 0.817 291 E CB 1.054 30.762 29.700 0.013 0.000 1.080 291 E HN 0.146 nan 8.360 nan 0.000 0.397 292 V N 3.229 123.169 119.914 0.044 0.000 2.439 292 V HA 0.491 4.611 4.120 0.000 0.000 0.271 292 V C 0.514 176.648 176.094 0.066 0.000 1.040 292 V CA 0.312 62.655 62.300 0.072 0.000 1.002 292 V CB 0.235 32.106 31.823 0.080 0.000 1.000 292 V HN 0.867 nan 8.190 nan 0.000 0.477 293 I N 6.563 127.176 120.570 0.073 0.000 2.297 293 I HA 0.692 4.862 4.170 0.000 0.000 0.291 293 I C -1.379 174.797 176.117 0.100 0.000 1.033 293 I CA -2.487 58.847 61.300 0.058 0.000 1.253 293 I CB 0.843 38.854 38.000 0.019 0.000 1.396 293 I HN 0.737 nan 8.210 nan 0.000 0.476 294 P HA 0.363 nan 4.420 nan 0.000 0.271 294 P C -0.704 176.652 177.300 0.094 0.000 1.226 294 P CA -0.224 62.932 63.100 0.094 0.000 0.765 294 P CB 0.917 32.651 31.700 0.057 0.000 0.835 295 L N 3.109 124.413 121.223 0.136 0.000 2.483 295 L HA 0.198 4.538 4.340 0.000 0.000 0.276 295 L C 1.688 178.602 176.870 0.073 0.000 1.213 295 L CA 0.692 55.608 54.840 0.126 0.000 0.843 295 L CB -0.656 41.517 42.059 0.189 0.000 1.107 295 L HN 0.475 nan 8.230 nan 0.000 0.487 296 T N -2.127 112.461 114.554 0.057 0.000 2.936 296 T HA 0.556 4.906 4.350 0.000 0.000 0.282 296 T C 1.096 175.817 174.700 0.035 0.000 1.003 296 T CA -0.153 61.969 62.100 0.037 0.000 1.005 296 T CB 1.227 70.110 68.868 0.025 0.000 1.097 296 T HN 0.640 nan 8.240 nan 0.000 0.532 297 E N 0.370 120.584 120.200 0.024 0.000 2.153 297 E HA -0.124 4.226 4.350 0.000 0.000 0.194 297 E C 1.762 178.373 176.600 0.018 0.000 0.988 297 E CA 1.729 58.140 56.400 0.019 0.000 0.811 297 E CB -1.037 28.670 29.700 0.011 0.000 0.746 297 E HN 0.889 nan 8.360 nan 0.000 0.466 298 E N 0.090 120.300 120.200 0.015 0.000 2.072 298 E HA 0.141 4.491 4.350 0.000 0.000 0.190 298 E C 2.321 178.931 176.600 0.016 0.000 0.982 298 E CA 1.215 57.622 56.400 0.011 0.000 0.803 298 E CB -0.305 29.398 29.700 0.005 0.000 0.755 298 E HN 0.531 nan 8.360 nan 0.000 0.453 299 A N 0.988 123.823 122.820 0.024 0.000 2.015 299 A HA -0.177 4.143 4.320 0.000 0.000 0.219 299 A C 2.008 179.623 177.584 0.052 0.000 1.163 299 A CA 1.198 53.254 52.037 0.032 0.000 0.646 299 A CB -0.242 18.780 19.000 0.038 0.000 0.806 299 A HN 0.071 nan 8.150 nan 0.000 0.448 300 E N -0.589 119.644 120.200 0.055 0.000 2.046 300 E HA -0.094 4.256 4.350 0.000 0.000 0.190 300 E C 2.276 178.900 176.600 0.040 0.000 0.982 300 E CA 1.369 57.805 56.400 0.060 0.000 0.800 300 E CB -0.423 29.305 29.700 0.047 0.000 0.756 300 E HN 0.540 nan 8.360 nan 0.000 0.449 301 L N 0.900 122.138 121.223 0.026 0.000 2.633 301 L HA 0.009 4.349 4.340 0.000 0.000 0.235 301 L C 1.969 178.847 176.870 0.013 0.000 1.163 301 L CA 1.935 56.784 54.840 0.015 0.000 0.859 301 L CB -0.914 41.150 42.059 0.008 0.000 0.973 301 L HN 0.117 nan 8.230 nan 0.000 0.451 302 E N -1.274 118.936 120.200 0.017 0.000 2.162 302 E HA -0.025 4.325 4.350 0.000 0.000 0.193 302 E C 2.063 178.671 176.600 0.014 0.000 0.953 302 E CA 0.462 56.868 56.400 0.011 0.000 0.849 302 E CB 0.256 29.959 29.700 0.006 0.000 0.810 302 E HN 0.518 nan 8.360 nan 0.000 0.470 303 L N 1.265 122.506 121.223 0.030 0.000 1.994 303 L HA -0.050 4.290 4.340 0.000 0.000 0.208 303 L C 2.305 179.193 176.870 0.030 0.000 1.071 303 L CA 2.291 57.155 54.840 0.039 0.000 0.745 303 L CB -0.703 41.411 42.059 0.092 0.000 0.892 303 L HN 0.164 nan 8.230 nan 0.000 0.431 304 A N -1.071 121.768 122.820 0.032 0.000 1.978 304 A HA -0.285 4.035 4.320 0.000 0.000 0.220 304 A C 2.282 179.871 177.584 0.008 0.000 1.170 304 A CA 1.860 53.909 52.037 0.019 0.000 0.636 304 A CB -0.725 18.285 19.000 0.017 0.000 0.810 304 A HN 0.616 nan 8.150 nan 0.000 0.448 305 E N 0.076 120.281 120.200 0.007 0.000 2.106 305 E HA -0.169 4.181 4.350 0.000 0.000 0.192 305 E C 1.849 178.448 176.600 -0.002 0.000 0.984 305 E CA 1.460 57.861 56.400 0.003 0.000 0.806 305 E CB -0.207 29.494 29.700 0.002 0.000 0.750 305 E HN 0.800 nan 8.360 nan 0.000 0.458 306 N N -0.322 118.375 118.700 -0.006 0.000 2.171 306 N HA -0.076 4.664 4.740 0.000 0.000 0.184 306 N C 1.898 177.384 175.510 -0.039 0.000 1.021 306 N CA 0.472 53.508 53.050 -0.023 0.000 0.854 306 N CB -0.012 38.459 38.487 -0.027 0.000 0.994 306 N HN 0.049 nan 8.380 nan 0.000 0.426 307 R N 1.132 121.617 120.500 -0.024 0.000 2.117 307 R HA -0.206 4.134 4.340 0.000 0.000 0.243 307 R C 2.079 178.362 176.300 -0.028 0.000 1.143 307 R CA 1.360 57.443 56.100 -0.028 0.000 0.968 307 R CB -0.222 30.076 30.300 -0.005 0.000 0.863 307 R HN 0.300 nan 8.270 nan 0.000 0.444 308 E N 1.075 121.268 120.200 -0.012 0.000 2.049 308 E HA -0.207 4.143 4.350 0.000 0.000 0.198 308 E C 1.752 178.354 176.600 0.003 0.000 1.007 308 E CA 1.689 58.088 56.400 -0.002 0.000 0.809 308 E CB -0.182 29.520 29.700 0.004 0.000 0.749 308 E HN 0.315 nan 8.360 nan 0.000 0.450 309 I N -0.142 120.427 120.570 -0.002 0.000 2.113 309 I HA -0.223 3.947 4.170 0.000 0.000 0.238 309 I C 2.350 178.461 176.117 -0.010 0.000 1.070 309 I CA 0.785 62.099 61.300 0.023 0.000 1.332 309 I CB -0.405 37.611 38.000 0.026 0.000 1.044 309 I HN 0.176 nan 8.210 nan 0.000 0.402 310 L N 1.524 122.650 121.223 -0.163 0.000 2.447 310 L HA -0.204 4.136 4.340 0.000 0.000 0.225 310 L C 2.687 179.469 176.870 -0.147 0.000 1.148 310 L CA 2.038 56.664 54.840 -0.357 0.000 0.808 310 L CB -1.027 40.818 42.059 -0.357 0.000 0.928 310 L HN 0.220 nan 8.230 nan 0.000 0.448 311 K N -0.667 119.707 120.400 -0.044 0.000 2.211 311 K HA -0.037 4.283 4.320 0.000 0.000 0.203 311 K C 0.851 177.478 176.600 0.046 0.000 1.050 311 K CA 1.391 57.677 56.287 -0.001 0.000 0.945 311 K CB -0.598 31.904 32.500 0.003 0.000 0.732 311 K HN 0.427 nan 8.250 nan 0.000 0.451 312 E N 0.080 120.334 120.200 0.089 0.000 2.183 312 E HA 0.386 4.736 4.350 0.000 0.000 0.271 312 E C -2.701 174.021 176.600 0.204 0.000 0.919 312 E CA -2.497 53.973 56.400 0.117 0.000 0.781 312 E CB 1.605 31.357 29.700 0.085 0.000 1.140 312 E HN 0.108 nan 8.360 nan 0.000 0.402 313 P HA 0.144 nan 4.420 nan 0.000 0.271 313 P C -1.117 176.232 177.300 0.082 0.000 1.216 313 P CA -0.163 63.035 63.100 0.164 0.000 0.771 313 P CB 0.632 32.428 31.700 0.161 0.000 0.864 314 V N 3.648 123.514 119.914 -0.080 0.000 2.733 314 V HA 0.288 4.408 4.120 0.000 0.000 0.306 314 V C -0.417 175.489 176.094 -0.314 0.000 1.084 314 V CA -0.557 61.636 62.300 -0.177 0.000 0.905 314 V CB 1.772 33.412 31.823 -0.306 0.000 1.010 314 V HN 0.589 nan 8.190 nan 0.000 0.424 315 H N 1.177 120.054 119.070 -0.322 0.000 2.649 315 H HA 0.833 5.390 4.556 0.000 0.000 0.337 315 H C 0.425 175.449 175.328 -0.505 0.000 1.282 315 H CA 0.224 56.028 56.048 -0.406 0.000 1.333 315 H CB 1.807 31.415 29.762 -0.257 0.000 1.787 315 H HN 0.873 nan 8.280 nan 0.000 0.632 316 G N 0.048 108.446 108.800 -0.670 0.000 2.461 316 G HA2 0.475 4.436 3.960 0.000 0.000 0.323 316 G HA3 0.475 4.436 3.960 0.000 0.000 0.323 316 G C -0.778 174.036 174.900 -0.144 0.000 1.229 316 G CA -0.387 44.330 45.100 -0.637 0.000 0.941 316 G HN 0.508 nan 8.290 nan 0.000 0.477 317 V N 1.810 121.795 119.914 0.117 0.000 3.336 317 V HA 0.548 4.668 4.120 0.000 0.000 0.304 317 V C -0.350 175.922 176.094 0.298 0.000 1.073 317 V CA -0.627 61.745 62.300 0.121 0.000 1.074 317 V CB 1.098 32.999 31.823 0.130 0.000 1.161 317 V HN 0.653 nan 8.190 nan 0.000 0.460 318 Y N 0.412 120.903 120.300 0.319 0.000 2.596 318 Y HA 0.397 4.947 4.550 0.000 0.000 0.326 318 Y C -0.643 175.415 175.900 0.264 0.000 1.167 318 Y CA -0.793 57.480 58.100 0.287 0.000 1.246 318 Y CB 1.354 39.947 38.460 0.221 0.000 1.347 318 Y HN 0.610 nan 8.280 nan 0.000 0.515 319 Y N 1.773 122.260 120.300 0.311 0.000 2.299 319 Y HA 0.242 4.792 4.550 0.000 0.000 0.326 319 Y C -0.752 175.201 175.900 0.089 0.000 1.164 319 Y CA -1.073 57.116 58.100 0.149 0.000 1.234 319 Y CB 0.986 39.563 38.460 0.195 0.000 1.219 319 Y HN 0.493 nan 8.280 nan 0.000 0.497 320 D N 8.115 128.149 120.400 -0.612 0.000 2.336 320 D HA 0.292 4.932 4.640 0.000 0.000 0.248 320 D C -2.167 173.629 176.300 -0.839 0.000 1.326 320 D CA -2.244 51.431 54.000 -0.543 0.000 0.973 320 D CB 1.549 42.224 40.800 -0.209 0.000 1.255 320 D HN 0.280 nan 8.370 nan 0.000 0.558 321 P HA -0.265 nan 4.420 nan 0.000 0.217 321 P C 1.406 178.546 177.300 -0.266 0.000 1.151 321 P CA 1.362 64.106 63.100 -0.594 0.000 0.849 321 P CB 0.055 31.596 31.700 -0.265 0.000 0.787 322 S N -0.457 115.116 115.700 -0.211 0.000 2.392 322 S HA -0.174 4.296 4.470 0.000 0.000 0.232 322 S C 1.071 175.606 174.600 -0.108 0.000 1.041 322 S CA 0.988 59.116 58.200 -0.121 0.000 1.026 322 S CB -0.977 62.165 63.200 -0.097 0.000 0.845 322 S HN 0.249 nan 8.310 nan 0.000 0.465 323 K N 2.590 122.905 120.400 -0.142 0.000 2.144 323 K HA 0.291 4.611 4.320 0.000 0.000 0.270 323 K C -0.669 175.873 176.600 -0.096 0.000 1.005 323 K CA -0.477 55.748 56.287 -0.103 0.000 0.932 323 K CB 0.488 32.932 32.500 -0.092 0.000 1.021 323 K HN 0.429 nan 8.250 nan 0.000 0.462 324 D N 1.206 121.556 120.400 -0.083 0.000 2.360 324 D HA 0.136 4.776 4.640 0.000 0.000 0.242 324 D C -0.217 175.993 176.300 -0.149 0.000 1.184 324 D CA -0.329 53.614 54.000 -0.095 0.000 0.930 324 D CB 0.585 41.328 40.800 -0.094 0.000 1.161 324 D HN 0.239 nan 8.370 nan 0.000 0.447 325 L N 0.354 121.456 121.223 -0.202 0.000 2.322 325 L HA 0.577 4.917 4.340 0.000 0.000 0.279 325 L C -0.392 176.221 176.870 -0.429 0.000 1.036 325 L CA -0.962 53.666 54.840 -0.353 0.000 0.807 325 L CB 1.170 42.968 42.059 -0.434 0.000 1.226 325 L HN 0.488 nan 8.230 nan 0.000 0.433 326 I N 2.776 122.988 120.570 -0.597 0.000 2.722 326 I HA 0.729 4.899 4.170 0.000 0.000 0.295 326 I C -1.412 174.205 176.117 -0.833 0.000 1.161 326 I CA -0.325 60.541 61.300 -0.723 0.000 1.032 326 I CB 2.026 39.555 38.000 -0.786 0.000 1.244 326 I HN 0.636 nan 8.210 nan 0.000 0.421 327 A N 4.466 126.864 122.820 -0.703 0.000 2.414 327 A HA 0.911 5.231 4.320 0.000 0.000 0.306 327 A C -0.775 176.676 177.584 -0.221 0.000 1.054 327 A CA -0.067 51.689 52.037 -0.468 0.000 0.724 327 A CB 1.624 20.267 19.000 -0.596 0.000 1.267 327 A HN 0.889 nan 8.150 nan 0.000 0.418 328 E N 1.042 121.284 120.200 0.070 0.000 2.248 328 E HA 0.702 5.052 4.350 0.000 0.000 0.267 328 E C -1.239 175.496 176.600 0.225 0.000 0.877 328 E CA -0.558 55.944 56.400 0.170 0.000 0.759 328 E CB 1.373 31.209 29.700 0.227 0.000 1.182 328 E HN 0.861 nan 8.360 nan 0.000 0.418 329 I N 0.736 121.451 120.570 0.242 0.000 2.785 329 I HA 0.657 4.827 4.170 0.000 0.000 0.302 329 I C -0.039 176.258 176.117 0.300 0.000 1.069 329 I CA -0.984 60.500 61.300 0.307 0.000 1.045 329 I CB 2.308 40.500 38.000 0.320 0.000 1.236 329 I HN 0.689 nan 8.210 nan 0.000 0.429 330 Q N 2.556 122.556 119.800 0.334 0.000 2.435 330 Q HA 0.437 4.777 4.340 0.000 0.000 0.282 330 Q C -1.547 174.517 176.000 0.107 0.000 1.020 330 Q CA -1.053 54.878 55.803 0.214 0.000 0.820 330 Q CB 2.446 31.242 28.738 0.096 0.000 1.436 330 Q HN 0.637 nan 8.270 nan 0.000 0.395 331 K N 0.900 121.117 120.400 -0.306 0.000 2.218 331 K HA 0.166 4.486 4.320 0.000 0.000 0.276 331 K C 0.186 176.531 176.600 -0.424 0.000 1.022 331 K CA 0.167 55.934 56.287 -0.867 0.000 0.946 331 K CB 0.805 32.552 32.500 -1.254 0.000 1.000 331 K HN 0.691 nan 8.250 nan 0.000 0.468 332 Q N 1.762 121.331 119.800 -0.386 0.000 2.280 332 Q HA 0.171 4.511 4.340 0.000 0.000 0.228 332 Q C 0.123 176.013 176.000 -0.185 0.000 0.857 332 Q CA 0.186 55.874 55.803 -0.192 0.000 0.939 332 Q CB 1.160 29.843 28.738 -0.091 0.000 1.114 332 Q HN 1.023 nan 8.270 nan 0.000 0.514 333 G N 1.423 110.061 108.800 -0.270 0.000 2.699 333 G HA2 -0.269 3.691 3.960 0.000 0.000 0.686 333 G HA3 -0.269 3.691 3.960 0.000 0.000 0.686 333 G C -0.241 174.599 174.900 -0.099 0.000 1.301 333 G CA -0.154 44.843 45.100 -0.171 0.000 0.816 333 G HN 0.172 nan 8.290 nan 0.000 0.595 334 Q N -0.848 118.920 119.800 -0.052 0.000 2.480 334 Q HA -0.224 4.116 4.340 0.000 0.000 0.265 334 Q C 1.584 177.591 176.000 0.012 0.000 1.072 334 Q CA 2.871 58.665 55.803 -0.015 0.000 1.018 334 Q CB -1.486 27.241 28.738 -0.019 0.000 1.433 334 Q HN 3.082 nan 8.270 nan 0.000 0.513 335 G N -3.671 105.152 108.800 0.039 0.000 2.217 335 G HA2 -0.335 3.625 3.960 0.000 0.000 0.246 335 G HA3 -0.335 3.625 3.960 0.000 0.000 0.246 335 G C 0.028 175.048 174.900 0.201 0.000 0.990 335 G CA 0.962 46.140 45.100 0.131 0.000 0.627 335 G HN 1.189 nan 8.290 nan 0.000 0.522 336 Q N -0.745 119.098 119.800 0.071 0.000 2.286 336 Q HA 0.591 4.931 4.340 0.000 0.000 0.257 336 Q C -0.429 175.609 176.000 0.063 0.000 0.941 336 Q CA 0.110 55.972 55.803 0.098 0.000 0.912 336 Q CB 0.533 29.282 28.738 0.019 0.000 1.192 336 Q HN 0.783 nan 8.270 nan 0.000 0.410 337 W N 0.064 121.406 121.300 0.070 0.000 3.033 337 W HA 0.691 5.352 4.660 0.000 0.000 0.336 337 W C 0.016 176.614 176.519 0.132 0.000 1.173 337 W CA -0.422 56.994 57.345 0.118 0.000 1.185 337 W CB 2.531 32.100 29.460 0.183 0.000 1.425 337 W HN 0.727 nan 8.180 nan 0.000 0.536 338 T N 1.699 116.486 114.554 0.389 0.000 2.909 338 T HA 0.655 5.005 4.350 0.000 0.000 0.299 338 T C -1.683 173.196 174.700 0.299 0.000 1.073 338 T CA -0.461 61.787 62.100 0.245 0.000 0.999 338 T CB 0.678 69.609 68.868 0.105 0.000 1.098 338 T HN 0.313 nan 8.240 nan 0.000 0.477 339 Y N 1.571 121.971 120.300 0.166 0.000 2.570 339 Y HA 0.884 5.434 4.550 0.000 0.000 0.345 339 Y C -1.083 174.886 175.900 0.114 0.000 1.014 339 Y CA -1.215 56.971 58.100 0.144 0.000 1.063 339 Y CB 1.432 39.981 38.460 0.149 0.000 1.272 339 Y HN 0.482 nan 8.280 nan 0.000 0.477 340 Q N 2.334 122.326 119.800 0.321 0.000 2.359 340 Q HA 0.657 4.997 4.340 0.000 0.000 0.274 340 Q C -1.835 174.347 176.000 0.304 0.000 1.074 340 Q CA -0.564 55.378 55.803 0.232 0.000 0.810 340 Q CB 3.129 31.926 28.738 0.097 0.000 1.342 340 Q HN 0.737 nan 8.270 nan 0.000 0.427 341 I N 2.534 123.271 120.570 0.278 0.000 2.436 341 I HA 0.581 4.751 4.170 0.000 0.000 0.289 341 I C -0.909 175.291 176.117 0.138 0.000 1.010 341 I CA -0.808 60.563 61.300 0.119 0.000 1.098 341 I CB 0.721 38.780 38.000 0.099 0.000 1.266 341 I HN 0.601 nan 8.210 nan 0.000 0.434 342 Y N 2.727 122.950 120.300 -0.128 0.000 2.669 342 Y HA 0.686 5.236 4.550 0.000 0.000 0.335 342 Y C 0.043 175.859 175.900 -0.141 0.000 1.116 342 Y CA -0.839 57.196 58.100 -0.109 0.000 1.081 342 Y CB 1.215 39.614 38.460 -0.102 0.000 1.297 342 Y HN 0.459 nan 8.280 nan 0.000 0.484 343 Q N -0.024 119.817 119.800 0.068 0.000 2.618 343 Q HA 0.205 4.545 4.340 0.000 0.000 0.209 343 Q C -0.784 175.284 176.000 0.112 0.000 0.797 343 Q CA -0.073 55.716 55.803 -0.023 0.000 0.888 343 Q CB 0.749 29.475 28.738 -0.020 0.000 1.244 343 Q HN 0.754 nan 8.270 nan 0.000 0.626 344 E N 3.255 123.541 120.200 0.143 0.000 2.227 344 E HA 0.190 4.540 4.350 0.000 0.000 0.282 344 E C -2.468 174.246 176.600 0.190 0.000 1.015 344 E CA -2.128 54.354 56.400 0.137 0.000 0.823 344 E CB 0.846 30.600 29.700 0.089 0.000 1.081 344 E HN 0.080 nan 8.360 nan 0.000 0.396 345 P HA -0.121 nan 4.420 nan 0.000 0.264 345 P C -0.314 177.052 177.300 0.110 0.000 1.183 345 P CA 0.344 63.472 63.100 0.047 0.000 0.763 345 P CB 0.190 31.976 31.700 0.142 0.000 0.807 346 F N -0.783 119.005 119.950 -0.270 0.000 3.069 346 F HA -0.261 4.266 4.527 0.000 0.000 0.285 346 F C 1.099 176.847 175.800 -0.087 0.000 0.827 346 F CA 1.913 59.807 58.000 -0.177 0.000 1.108 346 F CB -2.420 36.498 39.000 -0.137 0.000 1.252 346 F HN 0.463 nan 8.300 nan 0.000 0.483 347 K N 0.358 120.790 120.400 0.054 0.000 2.602 347 K HA 0.507 4.827 4.320 0.000 0.000 0.201 347 K C 0.039 176.688 176.600 0.081 0.000 1.070 347 K CA -0.565 55.767 56.287 0.076 0.000 1.026 347 K CB 0.179 32.735 32.500 0.094 0.000 1.534 347 K HN 0.194 nan 8.250 nan 0.000 0.560 348 N N 1.602 120.323 118.700 0.036 0.000 2.386 348 N HA -0.027 4.713 4.740 0.000 0.000 0.273 348 N C 0.940 176.540 175.510 0.150 0.000 1.331 348 N CA -0.267 52.813 53.050 0.050 0.000 0.891 348 N CB 0.668 39.139 38.487 -0.027 0.000 1.139 348 N HN 0.495 nan 8.380 nan 0.000 0.487 349 L N 3.359 124.718 121.223 0.227 0.000 2.102 349 L HA 0.294 4.634 4.340 0.000 0.000 0.202 349 L C 0.592 177.762 176.870 0.500 0.000 1.076 349 L CA 1.619 56.668 54.840 0.349 0.000 0.761 349 L CB -0.187 42.014 42.059 0.236 0.000 0.921 349 L HN 0.495 nan 8.230 nan 0.000 0.444 350 K N -1.286 119.346 120.400 0.386 0.000 2.660 350 K HA 0.365 4.685 4.320 0.000 0.000 0.285 350 K C -1.336 175.409 176.600 0.241 0.000 0.997 350 K CA 0.110 56.634 56.287 0.395 0.000 0.861 350 K CB 1.422 34.125 32.500 0.338 0.000 1.469 350 K HN 0.130 nan 8.250 nan 0.000 0.395 351 T N -1.494 113.134 114.554 0.123 0.000 2.865 351 T HA 0.920 5.270 4.350 0.000 0.000 0.294 351 T C 0.031 174.506 174.700 -0.374 0.000 1.119 351 T CA -0.452 61.590 62.100 -0.098 0.000 1.007 351 T CB 2.324 71.140 68.868 -0.087 0.000 1.225 351 T HN 0.718 nan 8.240 nan 0.000 0.515 352 G N 0.337 108.541 108.800 -0.993 0.000 2.495 352 G HA2 0.629 4.589 3.960 0.000 0.000 0.294 352 G HA3 0.629 4.589 3.960 0.000 0.000 0.294 352 G C -2.212 172.193 174.900 -0.825 0.000 1.397 352 G CA -1.118 43.411 45.100 -0.952 0.000 0.790 352 G HN 0.962 nan 8.290 nan 0.000 0.486 353 K N -1.272 119.026 120.400 -0.171 0.000 2.477 353 K HA 0.792 5.112 4.320 0.000 0.000 0.255 353 K C -1.735 175.061 176.600 0.326 0.000 0.952 353 K CA -1.083 55.284 56.287 0.132 0.000 0.826 353 K CB 2.371 34.920 32.500 0.081 0.000 1.331 353 K HN 0.737 nan 8.250 nan 0.000 0.437 354 Y N 0.478 120.913 120.300 0.224 0.000 2.512 354 Y HA 0.749 5.299 4.550 0.000 0.000 0.348 354 Y C -1.772 174.230 175.900 0.171 0.000 0.990 354 Y CA -0.863 57.332 58.100 0.157 0.000 1.033 354 Y CB 2.356 40.866 38.460 0.084 0.000 1.259 354 Y HN 0.975 nan 8.280 nan 0.000 0.461 355 A N 5.003 127.383 122.820 -0.734 0.000 2.456 355 A HA 0.573 4.893 4.320 0.000 0.000 0.288 355 A C -1.599 175.563 177.584 -0.704 0.000 1.042 355 A CA -0.905 50.825 52.037 -0.511 0.000 0.738 355 A CB 1.070 19.973 19.000 -0.162 0.000 1.266 355 A HN 0.725 nan 8.150 nan 0.000 0.407 356 R N 3.060 123.254 120.500 -0.510 0.000 2.351 356 R HA 0.355 4.695 4.340 0.000 0.000 0.321 356 R C -0.084 176.144 176.300 -0.121 0.000 1.182 356 R CA 0.296 56.237 56.100 -0.264 0.000 1.011 356 R CB -0.300 29.967 30.300 -0.055 0.000 1.048 356 R HN 0.700 nan 8.270 nan 0.000 0.490 357 M N 3.149 122.686 119.600 -0.105 0.000 2.471 357 M HA 0.265 4.745 4.480 0.000 0.000 0.309 357 M C 1.037 177.322 176.300 -0.025 0.000 1.186 357 M CA -0.242 55.026 55.300 -0.053 0.000 1.008 357 M CB 1.521 34.093 32.600 -0.048 0.000 1.551 357 M HN 0.679 nan 8.290 nan 0.000 0.477 358 R N 0.531 121.021 120.500 -0.018 0.000 1.258 358 R HA -0.210 4.130 4.340 0.000 0.000 0.031 358 R C 0.780 177.067 176.300 -0.021 0.000 0.958 358 R CA 2.148 58.241 56.100 -0.011 0.000 1.916 358 R CB -2.472 27.826 30.300 -0.003 0.000 0.240 358 R HN 0.996 nan 8.270 nan 0.000 0.707 359 G N 0.615 109.403 108.800 -0.020 0.000 2.734 359 G HA2 0.406 4.366 3.960 0.000 0.000 0.287 359 G HA3 0.406 4.366 3.960 0.000 0.000 0.287 359 G C 0.301 175.145 174.900 -0.092 0.000 0.728 359 G CA 0.407 45.481 45.100 -0.044 0.000 1.999 359 G HN 0.698 nan 8.290 nan 0.000 0.535 360 A N 3.192 125.927 122.820 -0.143 0.000 2.409 360 A HA 0.506 4.826 4.320 0.000 0.000 0.246 360 A C 0.847 178.207 177.584 -0.374 0.000 1.099 360 A CA 0.246 52.184 52.037 -0.164 0.000 0.789 360 A CB -0.237 18.728 19.000 -0.058 0.000 1.053 360 A HN 2.136 nan 8.150 nan 0.000 0.503 361 H N -2.081 117.027 119.070 0.063 0.000 2.883 361 H HA -0.032 4.524 4.556 0.000 0.000 0.275 361 H C -0.406 174.976 175.328 0.090 0.000 0.761 361 H CA 0.725 56.814 56.048 0.068 0.000 0.870 361 H CB -2.180 27.612 29.762 0.051 0.000 1.492 361 H HN 0.759 nan 8.280 nan 0.000 0.288 362 T N 2.985 117.663 114.554 0.208 0.000 2.821 362 T HA 0.307 4.657 4.350 0.000 0.000 0.306 362 T C -0.013 174.775 174.700 0.147 0.000 1.313 362 T CA -0.780 61.430 62.100 0.183 0.000 1.012 362 T CB 1.684 70.637 68.868 0.141 0.000 1.298 362 T HN 0.820 nan 8.240 nan 0.000 0.502 363 N N 0.867 119.625 118.700 0.096 0.000 2.479 363 N HA 0.025 4.765 4.740 0.000 0.000 0.257 363 N C 0.432 175.904 175.510 -0.063 0.000 1.232 363 N CA 0.155 53.183 53.050 -0.036 0.000 0.920 363 N CB 1.342 39.676 38.487 -0.255 0.000 1.105 363 N HN 0.588 nan 8.380 nan 0.000 0.444 364 D N 2.144 122.520 120.400 -0.039 0.000 2.144 364 D HA -0.099 4.541 4.640 0.000 0.000 0.199 364 D C 1.762 178.035 176.300 -0.045 0.000 0.984 364 D CA 0.928 54.984 54.000 0.093 0.000 0.834 364 D CB 0.262 41.151 40.800 0.149 0.000 0.955 364 D HN 0.345 nan 8.370 nan 0.000 0.465 365 V N 0.639 120.325 119.914 -0.380 0.000 2.307 365 V HA -0.213 3.907 4.120 0.000 0.000 0.245 365 V C 2.739 178.565 176.094 -0.446 0.000 1.045 365 V CA 2.416 64.385 62.300 -0.551 0.000 1.024 365 V CB -0.982 30.154 31.823 -1.145 0.000 0.651 365 V HN 0.325 nan 8.190 nan 0.000 0.449 366 K N -0.270 119.869 120.400 -0.435 0.000 2.160 366 K HA -0.287 4.033 4.320 0.000 0.000 0.206 366 K C 1.945 178.462 176.600 -0.139 0.000 1.047 366 K CA 2.094 58.292 56.287 -0.147 0.000 0.930 366 K CB -0.771 31.711 32.500 -0.029 0.000 0.720 366 K HN 0.691 nan 8.250 nan 0.000 0.450 367 Q N -0.815 118.897 119.800 -0.146 0.000 2.016 367 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 367 Q C 2.315 177.954 176.000 -0.601 0.000 0.978 367 Q CA 1.283 56.976 55.803 -0.184 0.000 0.833 367 Q CB -0.291 28.452 28.738 0.008 0.000 0.895 367 Q HN 0.455 nan 8.270 nan 0.000 0.427 368 L N 0.915 121.680 121.223 -0.762 0.000 2.043 368 L HA -0.183 4.157 4.340 0.000 0.000 0.212 368 L C 2.064 178.569 176.870 -0.607 0.000 1.075 368 L CA 2.147 56.438 54.840 -0.914 0.000 0.752 368 L CB -0.917 40.824 42.059 -0.530 0.000 0.891 368 L HN 0.160 nan 8.230 nan 0.000 0.432 369 T N -1.144 113.162 114.554 -0.414 0.000 2.904 369 T HA -0.130 4.220 4.350 0.000 0.000 0.267 369 T C 1.693 176.162 174.700 -0.385 0.000 1.059 369 T CA 1.374 63.272 62.100 -0.337 0.000 1.137 369 T CB -0.254 68.568 68.868 -0.077 0.000 0.879 369 T HN 0.450 nan 8.240 nan 0.000 0.467 370 E N 0.995 120.957 120.200 -0.398 0.000 2.204 370 E HA -0.014 4.336 4.350 0.000 0.000 0.194 370 E C 2.440 178.538 176.600 -0.836 0.000 0.989 370 E CA 0.763 56.855 56.400 -0.513 0.000 0.824 370 E CB -0.154 29.291 29.700 -0.424 0.000 0.756 370 E HN 0.523 nan 8.360 nan 0.000 0.477 371 A N 0.718 123.063 122.820 -0.793 0.000 1.840 371 A HA -0.127 4.193 4.320 0.000 0.000 0.214 371 A C 2.461 179.737 177.584 -0.514 0.000 1.198 371 A CA 1.004 52.630 52.037 -0.684 0.000 0.608 371 A CB -0.829 17.838 19.000 -0.555 0.000 0.839 371 A HN 0.107 nan 8.150 nan 0.000 0.443 372 V N 0.190 119.787 119.914 -0.528 0.000 2.250 372 V HA -0.392 3.728 4.120 0.000 0.000 0.253 372 V C 2.807 178.618 176.094 -0.472 0.000 1.065 372 V CA 2.713 64.639 62.300 -0.624 0.000 1.039 372 V CB -0.903 30.411 31.823 -0.850 0.000 0.647 372 V HN 0.703 nan 8.190 nan 0.000 0.446 373 Q N 0.344 119.886 119.800 -0.430 0.000 2.029 373 Q HA -0.272 4.068 4.340 0.000 0.000 0.209 373 Q C 2.255 178.101 176.000 -0.256 0.000 0.999 373 Q CA 2.524 58.140 55.803 -0.311 0.000 0.857 373 Q CB -0.552 28.017 28.738 -0.281 0.000 0.926 373 Q HN 0.643 nan 8.270 nan 0.000 0.415 374 K N -0.539 119.676 120.400 -0.309 0.000 2.074 374 K HA -0.182 4.138 4.320 0.000 0.000 0.209 374 K C 1.994 178.475 176.600 -0.199 0.000 1.048 374 K CA 1.704 57.862 56.287 -0.214 0.000 0.926 374 K CB -0.287 32.103 32.500 -0.183 0.000 0.713 374 K HN 0.305 nan 8.250 nan 0.000 0.444 375 I N 0.222 120.618 120.570 -0.291 0.000 2.133 375 I HA -0.268 3.902 4.170 0.000 0.000 0.238 375 I C 2.295 178.371 176.117 -0.069 0.000 1.074 375 I CA 1.495 62.627 61.300 -0.280 0.000 1.342 375 I CB -0.717 37.131 38.000 -0.253 0.000 1.053 375 I HN 0.207 nan 8.210 nan 0.000 0.404 376 T N 0.502 115.049 114.554 -0.012 0.000 2.592 376 T HA -0.263 4.087 4.350 0.000 0.000 0.267 376 T C 1.887 176.575 174.700 -0.019 0.000 1.060 376 T CA 2.515 64.629 62.100 0.024 0.000 1.167 376 T CB -0.559 68.271 68.868 -0.063 0.000 0.863 376 T HN 0.395 nan 8.240 nan 0.000 0.431 377 T N 1.354 115.870 114.554 -0.063 0.000 2.544 377 T HA -0.188 4.163 4.350 0.000 0.000 0.264 377 T C 1.864 176.521 174.700 -0.070 0.000 1.096 377 T CA 1.733 63.797 62.100 -0.060 0.000 1.181 377 T CB -0.531 68.296 68.868 -0.069 0.000 0.864 377 T HN 0.518 nan 8.240 nan 0.000 0.415 378 E N 0.349 120.498 120.200 -0.085 0.000 2.273 378 E HA -0.157 4.193 4.350 0.000 0.000 0.198 378 E C 2.245 178.720 176.600 -0.209 0.000 1.002 378 E CA 1.111 57.438 56.400 -0.121 0.000 0.828 378 E CB -0.040 29.613 29.700 -0.077 0.000 0.747 378 E HN 0.391 nan 8.360 nan 0.000 0.491 379 S N 0.335 115.972 115.700 -0.105 0.000 2.357 379 S HA -0.091 4.379 4.470 0.000 0.000 0.221 379 S C 1.942 176.490 174.600 -0.086 0.000 1.031 379 S CA 0.884 59.069 58.200 -0.025 0.000 0.982 379 S CB -0.147 63.182 63.200 0.216 0.000 0.853 379 S HN 0.280 nan 8.310 nan 0.000 0.458 380 I N 1.591 122.135 120.570 -0.044 0.000 2.286 380 I HA -0.130 4.040 4.170 0.000 0.000 0.248 380 I C 2.004 178.055 176.117 -0.109 0.000 1.115 380 I CA 0.791 62.066 61.300 -0.042 0.000 1.392 380 I CB -0.458 37.533 38.000 -0.016 0.000 1.065 380 I HN 0.122 nan 8.210 nan 0.000 0.418 381 V N 0.736 120.560 119.914 -0.150 0.000 2.720 381 V HA -0.227 3.893 4.120 0.000 0.000 0.256 381 V C 1.978 177.912 176.094 -0.267 0.000 1.082 381 V CA 1.686 63.885 62.300 -0.167 0.000 1.101 381 V CB -0.366 31.365 31.823 -0.153 0.000 0.693 381 V HN 0.367 nan 8.190 nan 0.000 0.479 382 I N -2.355 117.947 120.570 -0.447 0.000 3.341 382 I HA 0.035 4.205 4.170 0.000 0.000 0.243 382 I C 1.932 177.658 176.117 -0.652 0.000 1.094 382 I CA 0.565 61.434 61.300 -0.719 0.000 1.507 382 I CB -0.092 37.112 38.000 -1.328 0.000 1.441 382 I HN 0.273 nan 8.210 nan 0.000 0.465 383 W N 1.199 122.344 121.300 -0.258 0.000 3.197 383 W HA 0.311 4.971 4.660 0.000 0.000 0.274 383 W C 1.497 177.912 176.519 -0.173 0.000 1.297 383 W CA 0.785 57.929 57.345 -0.335 0.000 1.662 383 W CB -0.766 28.355 29.460 -0.566 0.000 1.106 383 W HN 0.436 nan 8.180 nan 0.000 0.663 384 G N 1.565 110.378 108.800 0.020 0.000 2.166 384 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 384 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 384 G C 0.240 175.183 174.900 0.071 0.000 0.986 384 G CA 0.784 45.904 45.100 0.034 0.000 0.683 384 G HN 0.285 nan 8.290 nan 0.000 0.527 385 K N -0.361 120.105 120.400 0.110 0.000 2.444 385 K HA 0.673 4.993 4.320 0.000 0.000 0.252 385 K C -0.018 176.636 176.600 0.090 0.000 0.993 385 K CA -0.199 56.142 56.287 0.090 0.000 0.847 385 K CB 1.623 34.170 32.500 0.079 0.000 1.340 385 K HN 0.216 nan 8.250 nan 0.000 0.446 386 T N -0.149 114.438 114.554 0.055 0.000 2.794 386 T HA 0.533 4.883 4.350 0.000 0.000 0.280 386 T C -2.509 172.179 174.700 -0.021 0.000 0.987 386 T CA -1.931 60.203 62.100 0.057 0.000 0.993 386 T CB 1.350 70.266 68.868 0.080 0.000 0.939 386 T HN 0.175 nan 8.240 nan 0.000 0.449 387 P HA 0.468 nan 4.420 nan 0.000 0.278 387 P C -0.716 176.348 177.300 -0.393 0.000 1.266 387 P CA -0.927 61.958 63.100 -0.359 0.000 0.807 387 P CB 0.555 31.896 31.700 -0.598 0.000 1.094 388 K N 0.713 120.873 120.400 -0.400 0.000 2.249 388 K HA 0.347 4.667 4.320 0.000 0.000 0.280 388 K C -1.355 174.996 176.600 -0.415 0.000 1.033 388 K CA 0.104 56.238 56.287 -0.255 0.000 0.946 388 K CB -0.358 32.022 32.500 -0.199 0.000 1.005 388 K HN 0.198 nan 8.250 nan 0.000 0.469 389 F N 3.846 123.755 119.950 -0.068 0.000 2.404 389 F HA 0.363 4.890 4.527 0.000 0.000 0.354 389 F C 0.399 176.217 175.800 0.029 0.000 1.122 389 F CA -0.548 57.427 58.000 -0.042 0.000 1.080 389 F CB 1.384 40.343 39.000 -0.069 0.000 1.131 389 F HN 0.171 nan 8.300 nan 0.000 0.471 390 K N 5.785 126.267 120.400 0.136 0.000 2.334 390 K HA 0.548 4.868 4.320 0.000 0.000 0.265 390 K C -1.411 175.303 176.600 0.190 0.000 1.039 390 K CA -0.532 55.843 56.287 0.146 0.000 0.920 390 K CB 1.219 33.778 32.500 0.099 0.000 1.160 390 K HN 0.518 nan 8.250 nan 0.000 0.451 391 L N 1.429 122.785 121.223 0.222 0.000 2.445 391 L HA 0.553 4.893 4.340 0.000 0.000 0.262 391 L C -2.421 174.607 176.870 0.264 0.000 0.974 391 L CA -2.067 52.893 54.840 0.200 0.000 0.822 391 L CB 1.545 43.661 42.059 0.096 0.000 1.339 391 L HN 0.178 nan 8.230 nan 0.000 0.409 392 P HA 0.142 nan 4.420 nan 0.000 0.237 392 P C -0.523 176.997 177.300 0.366 0.000 1.701 392 P CA 0.690 63.972 63.100 0.304 0.000 0.955 392 P CB 0.117 31.933 31.700 0.194 0.000 1.937 393 I N 0.182 120.996 120.570 0.407 0.000 2.569 393 I HA 0.209 4.379 4.170 0.000 0.000 0.290 393 I C -0.368 175.710 176.117 -0.066 0.000 1.088 393 I CA -0.986 60.390 61.300 0.127 0.000 1.047 393 I CB 2.446 40.412 38.000 -0.057 0.000 1.237 393 I HN -0.152 nan 8.210 nan 0.000 0.421 394 Q N 6.451 126.104 119.800 -0.244 0.000 2.311 394 Q HA 0.033 4.373 4.340 0.000 0.000 0.272 394 Q C 0.592 176.579 176.000 -0.023 0.000 1.012 394 Q CA 0.057 55.625 55.803 -0.392 0.000 0.891 394 Q CB 1.328 29.908 28.738 -0.264 0.000 1.201 394 Q HN 0.642 nan 8.270 nan 0.000 0.391 395 K N 2.345 122.777 120.400 0.054 0.000 2.113 395 K HA -0.264 4.056 4.320 0.000 0.000 0.208 395 K C 1.492 178.289 176.600 0.327 0.000 1.047 395 K CA 1.704 58.198 56.287 0.346 0.000 0.928 395 K CB 0.267 32.850 32.500 0.139 0.000 0.716 395 K HN 0.435 nan 8.250 nan 0.000 0.446 396 E N -0.001 120.287 120.200 0.146 0.000 2.106 396 E HA -0.130 4.221 4.350 0.000 0.000 0.192 396 E C 1.658 178.338 176.600 0.133 0.000 0.984 396 E CA 1.962 58.437 56.400 0.125 0.000 0.806 396 E CB -0.233 29.495 29.700 0.046 0.000 0.750 396 E HN 0.508 nan 8.360 nan 0.000 0.458 397 T N -1.876 112.740 114.554 0.103 0.000 2.962 397 T HA -0.140 4.210 4.350 0.000 0.000 0.270 397 T C 1.761 176.573 174.700 0.187 0.000 1.088 397 T CA 0.990 63.132 62.100 0.070 0.000 1.127 397 T CB -0.582 68.263 68.868 -0.039 0.000 0.883 397 T HN 0.442 nan 8.240 nan 0.000 0.493 398 W N 2.179 123.538 121.300 0.098 0.000 2.480 398 W HA -0.013 4.647 4.660 0.000 0.000 0.299 398 W C 1.638 178.395 176.519 0.398 0.000 1.187 398 W CA 0.762 58.224 57.345 0.195 0.000 1.347 398 W CB -0.107 29.421 29.460 0.112 0.000 1.121 398 W HN 0.160 nan 8.180 nan 0.000 0.533 399 E N 0.573 121.044 120.200 0.451 0.000 2.048 399 E HA -0.276 4.074 4.350 0.000 0.000 0.202 399 E C 2.122 178.640 176.600 -0.137 0.000 1.021 399 E CA 3.101 59.624 56.400 0.205 0.000 0.825 399 E CB -1.283 28.524 29.700 0.178 0.000 0.756 399 E HN 0.403 nan 8.360 nan 0.000 0.454 400 T N -1.128 113.407 114.554 -0.032 0.000 2.833 400 T HA -0.180 4.170 4.350 0.000 0.000 0.269 400 T C 1.751 176.428 174.700 -0.038 0.000 1.054 400 T CA 1.229 63.286 62.100 -0.072 0.000 1.135 400 T CB -0.674 68.189 68.868 -0.009 0.000 0.869 400 T HN 0.434 nan 8.240 nan 0.000 0.466 401 W N 1.258 122.441 121.300 -0.194 0.000 2.353 401 W HA -0.135 4.525 4.660 0.000 0.000 0.319 401 W C 2.131 178.537 176.519 -0.189 0.000 1.207 401 W CA 1.109 58.329 57.345 -0.209 0.000 1.291 401 W CB -0.585 28.729 29.460 -0.243 0.000 1.159 401 W HN 0.491 nan 8.180 nan 0.000 0.478 402 W N 2.268 123.192 121.300 -0.626 0.000 2.425 402 W HA -0.070 4.590 4.660 0.000 0.000 0.277 402 W C 1.734 178.006 176.519 -0.413 0.000 1.231 402 W CA 2.327 59.258 57.345 -0.691 0.000 1.248 402 W CB -1.011 28.012 29.460 -0.727 0.000 1.117 402 W HN -0.334 nan 8.180 nan 0.000 0.568 403 T N 0.511 114.683 114.554 -0.637 0.000 3.085 403 T HA -0.107 4.243 4.350 0.000 0.000 0.263 403 T C 1.450 175.958 174.700 -0.320 0.000 1.127 403 T CA 1.624 63.366 62.100 -0.597 0.000 1.103 403 T CB -0.061 68.451 68.868 -0.593 0.000 0.921 403 T HN 0.481 nan 8.240 nan 0.000 0.510 404 E N -0.696 119.334 120.200 -0.284 0.000 2.228 404 E HA 0.070 4.420 4.350 0.000 0.000 0.197 404 E C 0.158 176.640 176.600 -0.196 0.000 0.909 404 E CA -0.314 55.973 56.400 -0.188 0.000 0.911 404 E CB 0.191 29.828 29.700 -0.104 0.000 0.887 404 E HN 0.336 nan 8.360 nan 0.000 0.481 405 Y N 1.418 121.324 120.300 -0.656 0.000 2.546 405 Y HA -0.179 4.371 4.550 0.000 0.000 0.351 405 Y C 1.188 176.876 175.900 -0.353 0.000 1.266 405 Y CA 0.168 57.833 58.100 -0.724 0.000 1.487 405 Y CB 0.299 37.898 38.460 -1.435 0.000 1.365 405 Y HN 0.226 nan 8.280 nan 0.000 0.642 406 W N 2.310 123.128 121.300 -0.803 0.000 2.574 406 W HA 0.120 4.780 4.660 0.000 0.000 0.282 406 W C 0.074 176.235 176.519 -0.597 0.000 1.197 406 W CA 0.285 57.273 57.345 -0.594 0.000 1.376 406 W CB -0.654 28.516 29.460 -0.484 0.000 1.091 406 W HN 0.520 nan 8.180 nan 0.000 0.569 407 Q N 1.926 120.414 119.800 -2.186 0.000 2.340 407 Q HA 0.449 4.789 4.340 0.000 0.000 0.249 407 Q C -0.299 175.288 176.000 -0.688 0.000 0.957 407 Q CA -0.093 54.750 55.803 -1.601 0.000 0.882 407 Q CB 1.362 28.753 28.738 -2.245 0.000 1.235 407 Q HN 0.099 nan 8.270 nan 0.000 0.439 408 A N 2.442 125.042 122.820 -0.367 0.000 2.310 408 A HA 0.683 5.003 4.320 0.000 0.000 0.299 408 A C -0.592 176.926 177.584 -0.109 0.000 1.147 408 A CA -0.051 51.883 52.037 -0.173 0.000 0.818 408 A CB 0.925 19.860 19.000 -0.107 0.000 1.096 408 A HN 0.834 nan 8.150 nan 0.000 0.495 409 T N -1.443 113.071 114.554 -0.067 0.000 2.792 409 T HA 0.671 5.022 4.350 0.000 0.000 0.303 409 T C -1.116 173.657 174.700 0.123 0.000 1.310 409 T CA -0.566 61.543 62.100 0.014 0.000 1.007 409 T CB 1.415 70.311 68.868 0.046 0.000 1.335 409 T HN 1.190 nan 8.240 nan 0.000 0.504 410 W N 0.871 122.123 121.300 -0.079 0.000 3.097 410 W HA 0.560 5.220 4.660 0.000 0.000 0.325 410 W C -1.944 174.512 176.519 -0.104 0.000 1.056 410 W CA -1.145 56.149 57.345 -0.085 0.000 1.254 410 W CB 0.661 30.059 29.460 -0.103 0.000 1.202 410 W HN 1.000 nan 8.180 nan 0.000 0.400 411 I N 7.375 127.555 120.570 -0.650 0.000 2.312 411 I HA 0.435 4.605 4.170 0.000 0.000 0.290 411 I C -1.185 174.235 176.117 -1.162 0.000 1.008 411 I CA -2.164 58.581 61.300 -0.926 0.000 1.226 411 I CB 0.620 37.883 38.000 -1.229 0.000 1.371 411 I HN 0.319 nan 8.210 nan 0.000 0.468 412 P HA -0.071 nan 4.420 nan 0.000 0.248 412 P C 0.100 177.244 177.300 -0.261 0.000 1.331 412 P CA 0.229 62.927 63.100 -0.670 0.000 0.699 412 P CB 0.377 31.916 31.700 -0.270 0.000 1.196 413 E N 0.227 120.392 120.200 -0.060 0.000 2.217 413 E HA 0.123 4.473 4.350 0.000 0.000 0.279 413 E C -0.585 176.091 176.600 0.127 0.000 1.068 413 E CA -0.188 56.200 56.400 -0.020 0.000 0.882 413 E CB 0.088 29.780 29.700 -0.012 0.000 1.039 413 E HN 0.307 nan 8.360 nan 0.000 0.418 414 W N 2.960 124.175 121.300 -0.142 0.000 3.083 414 W HA 0.655 5.315 4.660 0.000 0.000 0.333 414 W C -0.981 175.500 176.519 -0.062 0.000 1.217 414 W CA -0.997 56.292 57.345 -0.092 0.000 1.170 414 W CB 0.721 30.052 29.460 -0.216 0.000 1.437 414 W HN 0.381 nan 8.180 nan 0.000 0.557 415 E N 1.008 121.347 120.200 0.233 0.000 2.393 415 E HA 0.459 4.809 4.350 0.000 0.000 0.273 415 E C -1.653 175.152 176.600 0.343 0.000 0.918 415 E CA -0.857 55.623 56.400 0.133 0.000 0.773 415 E CB 2.901 32.632 29.700 0.051 0.000 1.275 415 E HN 0.235 nan 8.360 nan 0.000 0.451 416 F N 2.488 122.510 119.950 0.120 0.000 2.406 416 F HA 0.569 5.096 4.527 0.000 0.000 0.327 416 F C -0.796 175.066 175.800 0.104 0.000 1.153 416 F CA -0.335 57.753 58.000 0.146 0.000 1.218 416 F CB 1.024 40.093 39.000 0.115 0.000 1.215 416 F HN 0.180 nan 8.300 nan 0.000 0.570 417 V N 3.590 123.180 119.914 -0.540 0.000 3.077 417 V HA 0.251 4.371 4.120 0.000 0.000 0.299 417 V C -1.405 174.264 176.094 -0.708 0.000 1.276 417 V CA -1.073 60.924 62.300 -0.505 0.000 0.993 417 V CB 2.563 34.314 31.823 -0.120 0.000 1.076 417 V HN 0.799 nan 8.190 nan 0.000 0.434 418 N N 1.530 119.940 118.700 -0.484 0.000 2.430 418 N HA 0.853 5.593 4.740 0.000 0.000 0.292 418 N C -1.057 174.386 175.510 -0.112 0.000 1.051 418 N CA -0.307 52.567 53.050 -0.292 0.000 0.917 418 N CB 1.877 40.236 38.487 -0.213 0.000 1.164 418 N HN 0.737 nan 8.380 nan 0.000 0.484 419 T N 0.760 115.287 114.554 -0.044 0.000 3.047 419 T HA 0.224 4.574 4.350 0.000 0.000 0.340 419 T C -2.066 172.645 174.700 0.018 0.000 1.421 419 T CA -0.775 61.320 62.100 -0.008 0.000 1.090 419 T CB 1.918 70.787 68.868 0.002 0.000 1.292 419 T HN 0.216 nan 8.240 nan 0.000 0.480 420 P HA -0.056 nan 4.420 nan 0.000 0.216 420 P C -1.643 175.686 177.300 0.047 0.000 1.157 420 P CA 1.318 64.440 63.100 0.036 0.000 0.880 420 P CB -1.525 30.188 31.700 0.023 0.000 0.791 421 P HA 0.133 nan 4.420 nan 0.000 0.241 421 P C -0.217 177.104 177.300 0.034 0.000 1.760 421 P CA -0.083 63.022 63.100 0.009 0.000 1.081 421 P CB -0.412 31.249 31.700 -0.066 0.000 1.975 422 L N 3.635 124.914 121.223 0.094 0.000 2.349 422 L HA 0.171 4.511 4.340 0.000 0.000 0.275 422 L C -0.074 176.839 176.870 0.071 0.000 1.115 422 L CA -0.335 54.570 54.840 0.109 0.000 0.820 422 L CB 1.197 43.336 42.059 0.133 0.000 1.135 422 L HN -0.000 nan 8.230 nan 0.000 0.445 423 V N 4.364 124.311 119.914 0.055 0.000 2.406 423 V HA 0.783 4.903 4.120 0.000 0.000 0.272 423 V C 0.370 176.343 176.094 -0.202 0.000 1.043 423 V CA -0.099 62.188 62.300 -0.021 0.000 0.915 423 V CB 0.164 32.047 31.823 0.101 0.000 0.988 423 V HN 0.882 nan 8.190 nan 0.000 0.466 424 K N 3.932 124.025 120.400 -0.512 0.000 2.556 424 K HA 0.787 5.107 4.320 0.000 0.000 0.274 424 K C -1.332 174.682 176.600 -0.976 0.000 0.966 424 K CA -0.746 55.150 56.287 -0.653 0.000 0.865 424 K CB 1.409 33.525 32.500 -0.641 0.000 1.444 424 K HN 0.557 nan 8.250 nan 0.000 0.433 425 L N 2.476 123.324 121.223 -0.626 0.000 2.260 425 L HA 0.333 4.673 4.340 0.000 0.000 0.289 425 L C 0.560 177.195 176.870 -0.393 0.000 1.057 425 L CA -0.508 54.023 54.840 -0.514 0.000 0.811 425 L CB 0.828 42.718 42.059 -0.282 0.000 1.184 425 L HN 0.997 nan 8.230 nan 0.000 0.429 426 W N 2.961 124.313 121.300 0.085 0.000 2.418 426 W HA -0.057 4.603 4.660 0.000 0.000 0.292 426 W C 0.634 177.290 176.519 0.229 0.000 1.213 426 W CA -0.022 57.416 57.345 0.155 0.000 1.283 426 W CB -0.344 29.228 29.460 0.186 0.000 1.119 426 W HN 0.447 nan 8.180 nan 0.000 0.542 427 Y N -2.196 118.231 120.300 0.212 0.000 2.669 427 Y HA 0.646 5.196 4.550 0.000 0.000 0.335 427 Y C -0.577 175.379 175.900 0.094 0.000 1.116 427 Y CA -1.961 56.218 58.100 0.133 0.000 1.081 427 Y CB 0.951 39.486 38.460 0.125 0.000 1.297 427 Y HN -0.220 nan 8.280 nan 0.000 0.484 428 Q N 2.021 121.825 119.800 0.007 0.000 2.284 428 Q HA 0.343 4.683 4.340 0.000 0.000 0.269 428 Q C -2.326 173.724 176.000 0.083 0.000 1.026 428 Q CA -0.724 55.030 55.803 -0.083 0.000 0.831 428 Q CB 2.518 31.246 28.738 -0.017 0.000 1.322 428 Q HN 0.895 nan 8.270 nan 0.000 0.419 429 L N 3.331 124.595 121.223 0.068 0.000 2.367 429 L HA 0.212 4.552 4.340 0.000 0.000 0.275 429 L C 0.730 177.666 176.870 0.110 0.000 1.129 429 L CA 0.250 55.166 54.840 0.126 0.000 0.839 429 L CB 0.470 42.586 42.059 0.096 0.000 1.133 429 L HN 0.466 nan 8.230 nan 0.000 0.453 430 E N 3.528 123.814 120.200 0.144 0.000 2.452 430 E HA -0.058 4.292 4.350 0.000 0.000 0.261 430 E C 0.714 177.463 176.600 0.248 0.000 0.987 430 E CA 0.200 56.705 56.400 0.175 0.000 0.926 430 E CB 0.644 30.460 29.700 0.194 0.000 0.934 430 E HN 0.476 nan 8.360 nan 0.000 0.452 431 K N 2.140 122.640 120.400 0.167 0.000 2.007 431 K HA -0.023 4.297 4.320 0.000 0.000 0.206 431 K C 0.565 177.270 176.600 0.175 0.000 1.047 431 K CA 0.831 57.215 56.287 0.162 0.000 0.937 431 K CB 0.147 32.693 32.500 0.075 0.000 0.718 431 K HN 0.410 nan 8.250 nan 0.000 0.438 432 E N 1.539 121.759 120.200 0.033 0.000 2.222 432 E HA 0.241 4.591 4.350 0.000 0.000 0.272 432 E C -2.477 173.900 176.600 -0.373 0.000 0.982 432 E CA -2.547 53.754 56.400 -0.166 0.000 0.842 432 E CB 1.137 30.773 29.700 -0.107 0.000 1.144 432 E HN 0.031 nan 8.360 nan 0.000 0.397 433 P HA 0.120 nan 4.420 nan 0.000 0.267 433 P C -0.084 177.084 177.300 -0.220 0.000 1.209 433 P CA 0.114 62.785 63.100 -0.714 0.000 0.763 433 P CB 0.301 31.589 31.700 -0.687 0.000 0.816 434 I N 3.431 123.962 120.570 -0.066 0.000 2.598 434 I HA -0.076 4.094 4.170 0.000 0.000 0.284 434 I C 2.186 178.296 176.117 -0.011 0.000 1.140 434 I CA -0.217 61.078 61.300 -0.008 0.000 1.420 434 I CB 0.520 38.545 38.000 0.042 0.000 1.387 434 I HN 0.217 nan 8.210 nan 0.000 0.553 435 V N 3.737 123.644 119.914 -0.012 0.000 2.244 435 V HA -0.097 4.023 4.120 0.000 0.000 0.244 435 V C 2.090 178.192 176.094 0.013 0.000 1.042 435 V CA 1.902 64.199 62.300 -0.004 0.000 1.006 435 V CB -1.522 30.297 31.823 -0.006 0.000 0.641 435 V HN 0.936 nan 8.190 nan 0.000 0.446 436 G N 0.273 109.084 108.800 0.018 0.000 2.464 436 G HA2 0.224 4.184 3.960 0.000 0.000 0.217 436 G HA3 0.224 4.184 3.960 0.000 0.000 0.217 436 G C 0.889 175.812 174.900 0.038 0.000 1.138 436 G CA 0.500 45.616 45.100 0.026 0.000 0.793 436 G HN 0.994 nan 8.290 nan 0.000 0.539 437 A N 0.339 123.184 122.820 0.041 0.000 2.498 437 A HA 0.354 4.674 4.320 0.000 0.000 0.239 437 A C 0.401 178.035 177.584 0.083 0.000 1.068 437 A CA -0.202 51.869 52.037 0.057 0.000 0.766 437 A CB 0.198 19.227 19.000 0.049 0.000 1.003 437 A HN 0.390 nan 8.150 nan 0.000 0.497 438 E N 0.662 120.938 120.200 0.126 0.000 2.392 438 E HA 0.176 4.526 4.350 0.000 0.000 0.264 438 E C -0.520 176.216 176.600 0.227 0.000 1.024 438 E CA 0.156 56.666 56.400 0.184 0.000 0.903 438 E CB 0.434 30.317 29.700 0.305 0.000 0.963 438 E HN 0.602 nan 8.360 nan 0.000 0.432 439 T N 4.833 119.462 114.554 0.125 0.000 2.738 439 T HA 0.252 4.602 4.350 0.000 0.000 0.298 439 T C -0.701 173.955 174.700 -0.073 0.000 0.962 439 T CA -0.380 61.719 62.100 -0.002 0.000 0.972 439 T CB -0.108 68.694 68.868 -0.109 0.000 0.928 439 T HN 0.213 nan 8.240 nan 0.000 0.474 440 F N 3.383 123.175 119.950 -0.262 0.000 2.334 440 F HA 0.344 4.872 4.527 0.000 0.000 0.365 440 F C 0.161 175.839 175.800 -0.204 0.000 1.124 440 F CA -1.785 56.108 58.000 -0.179 0.000 1.166 440 F CB -0.142 38.732 39.000 -0.211 0.000 1.355 440 F HN 0.539 nan 8.300 nan 0.000 0.532 441 Y N 2.242 122.619 120.300 0.129 0.000 2.436 441 Y HA 0.403 4.953 4.550 0.000 0.000 0.336 441 Y C 0.328 176.322 175.900 0.158 0.000 1.049 441 Y CA -0.284 57.883 58.100 0.111 0.000 1.294 441 Y CB 0.490 38.983 38.460 0.055 0.000 1.179 441 Y HN 0.170 nan 8.280 nan 0.000 0.520 442 V N 3.399 123.458 119.914 0.242 0.000 2.815 442 V HA 0.496 4.616 4.120 0.000 0.000 0.314 442 V C -0.550 175.648 176.094 0.173 0.000 1.064 442 V CA -0.852 61.585 62.300 0.228 0.000 0.952 442 V CB 2.177 34.118 31.823 0.197 0.000 1.020 442 V HN 0.671 nan 8.190 nan 0.000 0.439 443 D N 0.370 120.864 120.400 0.155 0.000 2.736 443 D HA 0.661 5.301 4.640 0.000 0.000 0.223 443 D C -0.665 175.694 176.300 0.099 0.000 1.231 443 D CA -0.030 54.035 54.000 0.108 0.000 0.818 443 D CB 2.762 43.604 40.800 0.071 0.000 1.587 443 D HN 0.885 nan 8.370 nan 0.000 0.463 444 G N -0.135 108.715 108.800 0.084 0.000 2.706 444 G HA2 0.824 4.784 3.960 0.000 0.000 0.297 444 G HA3 0.824 4.784 3.960 0.000 0.000 0.297 444 G C -1.624 173.307 174.900 0.052 0.000 1.403 444 G CA -0.115 45.030 45.100 0.075 0.000 0.954 444 G HN 0.582 nan 8.290 nan 0.000 0.500 445 A N -0.548 122.295 122.820 0.038 0.000 2.566 445 A HA 1.053 5.373 4.320 0.000 0.000 0.290 445 A C -0.861 176.734 177.584 0.020 0.000 1.071 445 A CA 0.072 52.123 52.037 0.022 0.000 0.658 445 A CB 1.129 20.131 19.000 0.004 0.000 1.285 445 A HN 2.546 nan 8.150 nan 0.000 0.427 446 A N -0.751 122.077 122.820 0.014 0.000 2.572 446 A HA 0.801 5.121 4.320 0.000 0.000 0.295 446 A C -0.293 177.296 177.584 0.009 0.000 1.072 446 A CA 0.152 52.196 52.037 0.013 0.000 0.691 446 A CB 0.618 19.627 19.000 0.014 0.000 1.291 446 A HN 2.405 nan 8.150 nan 0.000 0.404 447 N N 0.919 119.625 118.700 0.009 0.000 2.663 447 N HA 0.268 5.008 4.740 0.000 0.000 0.250 447 N C 0.871 176.386 175.510 0.008 0.000 1.129 447 N CA 0.160 53.215 53.050 0.009 0.000 0.995 447 N CB -0.408 38.084 38.487 0.008 0.000 1.324 447 N HN 0.731 nan 8.380 nan 0.000 0.512 448 R N -0.246 120.259 120.500 0.008 0.000 2.208 448 R HA -0.294 4.046 4.340 0.000 0.000 0.262 448 R C 1.551 177.854 176.300 0.006 0.000 1.166 448 R CA 2.299 58.403 56.100 0.006 0.000 0.987 448 R CB 0.068 30.371 30.300 0.006 0.000 0.887 448 R HN 0.746 nan 8.270 nan 0.000 0.459 449 E N -0.386 119.818 120.200 0.007 0.000 2.051 449 E HA -0.096 4.254 4.350 0.000 0.000 0.189 449 E C 1.868 178.472 176.600 0.007 0.000 0.979 449 E CA 1.784 58.188 56.400 0.007 0.000 0.803 449 E CB 0.088 29.793 29.700 0.007 0.000 0.761 449 E HN 0.440 nan 8.360 nan 0.000 0.451 450 T N -3.155 111.403 114.554 0.007 0.000 3.081 450 T HA 0.147 4.497 4.350 0.000 0.000 0.255 450 T C 1.418 176.123 174.700 0.008 0.000 1.113 450 T CA 1.301 63.405 62.100 0.007 0.000 1.082 450 T CB -0.225 68.647 68.868 0.007 0.000 0.939 450 T HN 0.307 nan 8.240 nan 0.000 0.506 451 K N 0.103 120.508 120.400 0.009 0.000 3.529 451 K HA -0.143 4.177 4.320 0.000 0.000 0.313 451 K C 0.361 176.968 176.600 0.013 0.000 1.316 451 K CA 1.441 57.734 56.287 0.010 0.000 0.988 451 K CB -2.963 29.543 32.500 0.011 0.000 1.252 451 K HN 1.090 nan 8.250 nan 0.000 0.438 452 L N -1.903 119.327 121.223 0.012 0.000 2.261 452 L HA 0.813 5.153 4.340 0.000 0.000 0.289 452 L C 0.670 177.548 176.870 0.014 0.000 1.059 452 L CA -0.099 54.749 54.840 0.013 0.000 0.816 452 L CB 1.339 43.404 42.059 0.011 0.000 1.191 452 L HN 0.402 nan 8.230 nan 0.000 0.431 453 G N 2.812 111.623 108.800 0.018 0.000 2.601 453 G HA2 0.733 4.693 3.960 0.000 0.000 0.317 453 G HA3 0.733 4.693 3.960 0.000 0.000 0.317 453 G C -1.139 173.775 174.900 0.022 0.000 1.246 453 G CA -1.009 44.104 45.100 0.021 0.000 1.012 453 G HN 0.590 nan 8.290 nan 0.000 0.494 454 K N -0.409 120.006 120.400 0.024 0.000 2.581 454 K HA 0.582 4.902 4.320 0.000 0.000 0.249 454 K C -0.708 175.912 176.600 0.034 0.000 0.966 454 K CA -0.467 55.833 56.287 0.023 0.000 0.811 454 K CB 2.258 34.764 32.500 0.010 0.000 1.223 454 K HN 0.683 nan 8.250 nan 0.000 0.438 455 A N 1.782 124.631 122.820 0.047 0.000 2.330 455 A HA 0.994 5.314 4.320 0.000 0.000 0.329 455 A C -0.127 177.501 177.584 0.074 0.000 1.135 455 A CA -0.199 51.882 52.037 0.072 0.000 0.817 455 A CB 1.566 20.623 19.000 0.096 0.000 1.269 455 A HN 0.815 nan 8.150 nan 0.000 0.469 456 G N -1.252 107.619 108.800 0.118 0.000 2.323 456 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 456 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 456 G C -1.165 173.880 174.900 0.242 0.000 1.278 456 G CA 0.185 45.359 45.100 0.124 0.000 0.860 456 G HN 1.988 nan 8.290 nan 0.000 0.504 457 Y N -3.277 117.064 120.300 0.069 0.000 2.900 457 Y HA 0.871 5.421 4.550 0.000 0.000 0.318 457 Y C -0.840 175.072 175.900 0.020 0.000 1.457 457 Y CA -1.512 56.633 58.100 0.076 0.000 1.082 457 Y CB 1.295 39.842 38.460 0.145 0.000 1.419 457 Y HN 0.937 nan 8.280 nan 0.000 0.459 458 V N 0.611 120.673 119.914 0.246 0.000 3.098 458 V HA 0.616 4.736 4.120 0.000 0.000 0.294 458 V C -0.722 175.435 176.094 0.105 0.000 1.351 458 V CA -0.203 62.151 62.300 0.090 0.000 0.999 458 V CB 1.940 33.797 31.823 0.058 0.000 1.104 458 V HN 1.191 nan 8.190 nan 0.000 0.438 459 T N -1.134 113.407 114.554 -0.023 0.000 2.926 459 T HA 0.366 4.716 4.350 0.000 0.000 0.289 459 T C 0.980 175.701 174.700 0.035 0.000 1.054 459 T CA -0.106 61.925 62.100 -0.115 0.000 1.015 459 T CB 1.480 70.083 68.868 -0.442 0.000 1.167 459 T HN 0.813 nan 8.240 nan 0.000 0.526 460 N N 0.721 119.476 118.700 0.091 0.000 2.192 460 N HA -0.202 4.538 4.740 0.000 0.000 0.188 460 N C 0.836 176.371 175.510 0.040 0.000 1.013 460 N CA 0.865 53.987 53.050 0.120 0.000 0.863 460 N CB -0.525 38.045 38.487 0.139 0.000 0.990 460 N HN 0.770 nan 8.380 nan 0.000 0.430 461 K N -0.388 120.015 120.400 0.004 0.000 3.095 461 K HA 0.346 4.666 4.320 0.000 0.000 0.220 461 K C 0.485 177.075 176.600 -0.016 0.000 1.216 461 K CA -0.233 56.052 56.287 -0.002 0.000 1.167 461 K CB 0.278 32.780 32.500 0.003 0.000 1.199 461 K HN 0.135 nan 8.250 nan 0.000 0.458 462 G N 2.237 111.026 108.800 -0.018 0.000 2.416 462 G HA2 -0.365 3.595 3.960 0.000 0.000 0.301 462 G HA3 -0.365 3.595 3.960 0.000 0.000 0.301 462 G C -0.006 174.872 174.900 -0.037 0.000 0.985 462 G CA 0.445 45.528 45.100 -0.028 0.000 0.934 462 G HN 0.619 nan 8.290 nan 0.000 0.513 463 R N 0.345 120.817 120.500 -0.047 0.000 2.870 463 R HA 0.323 4.663 4.340 0.000 0.000 0.254 463 R C 1.021 177.287 176.300 -0.057 0.000 1.392 463 R CA -0.227 55.856 56.100 -0.028 0.000 1.322 463 R CB 0.069 30.357 30.300 -0.020 0.000 1.205 463 R HN 0.640 nan 8.270 nan 0.000 0.597 464 Q N 1.938 121.658 119.800 -0.134 0.000 2.308 464 Q HA 0.344 4.685 4.340 0.000 0.000 0.207 464 Q C -0.767 174.953 176.000 -0.466 0.000 1.035 464 Q CA -0.489 55.144 55.803 -0.283 0.000 1.008 464 Q CB 1.120 29.752 28.738 -0.177 0.000 1.168 464 Q HN 0.313 nan 8.270 nan 0.000 0.565 465 K N -0.419 119.645 120.400 -0.559 0.000 2.768 465 K HA 0.243 4.563 4.320 0.000 0.000 0.288 465 K C -2.340 174.033 176.600 -0.380 0.000 1.128 465 K CA -0.217 55.780 56.287 -0.483 0.000 0.987 465 K CB 1.126 33.243 32.500 -0.638 0.000 1.377 465 K HN 0.403 nan 8.250 nan 0.000 0.409 466 V N 3.540 123.345 119.914 -0.183 0.000 2.668 466 V HA 0.513 4.633 4.120 0.000 0.000 0.304 466 V C -0.954 175.112 176.094 -0.045 0.000 1.071 466 V CA -0.816 61.426 62.300 -0.095 0.000 0.894 466 V CB 1.992 33.771 31.823 -0.073 0.000 1.008 466 V HN 0.488 nan 8.190 nan 0.000 0.425 467 V N 6.411 126.320 119.914 -0.008 0.000 2.531 467 V HA 0.516 4.636 4.120 0.000 0.000 0.301 467 V C -2.193 173.913 176.094 0.020 0.000 1.034 467 V CA -1.754 60.552 62.300 0.009 0.000 0.865 467 V CB 2.278 34.118 31.823 0.027 0.000 0.995 467 V HN 0.729 nan 8.190 nan 0.000 0.424 468 P HA 0.391 nan 4.420 nan 0.000 0.272 468 P C -1.189 176.128 177.300 0.027 0.000 1.230 468 P CA -0.133 62.978 63.100 0.018 0.000 0.788 468 P CB 1.259 32.966 31.700 0.011 0.000 0.949 469 L N 0.501 121.740 121.223 0.027 0.000 2.513 469 L HA 0.428 4.768 4.340 0.000 0.000 0.261 469 L C -0.353 176.531 176.870 0.025 0.000 0.945 469 L CA -0.396 54.463 54.840 0.031 0.000 0.848 469 L CB 2.500 44.583 42.059 0.040 0.000 1.334 469 L HN 0.316 nan 8.230 nan 0.000 0.407 470 T N -0.099 114.469 114.554 0.023 0.000 2.906 470 T HA 0.357 4.707 4.350 0.000 0.000 0.295 470 T C 0.058 174.770 174.700 0.019 0.000 1.061 470 T CA -0.631 61.480 62.100 0.019 0.000 1.000 470 T CB 1.762 70.639 68.868 0.016 0.000 1.103 470 T HN 0.700 nan 8.240 nan 0.000 0.486 471 N N 0.690 119.400 118.700 0.017 0.000 2.758 471 N HA -0.170 4.570 4.740 0.000 0.000 0.248 471 N C -0.402 175.120 175.510 0.019 0.000 1.076 471 N CA 1.222 54.282 53.050 0.016 0.000 0.696 471 N CB -1.016 37.481 38.487 0.016 0.000 0.979 471 N HN 0.933 nan 8.380 nan 0.000 0.550 472 T N -3.646 110.921 114.554 0.021 0.000 2.901 472 T HA 0.715 5.065 4.350 0.000 0.000 0.293 472 T C 0.399 175.111 174.700 0.020 0.000 1.084 472 T CA -0.297 61.818 62.100 0.024 0.000 1.008 472 T CB 1.727 70.614 68.868 0.032 0.000 1.170 472 T HN 0.281 nan 8.240 nan 0.000 0.509 473 T N -0.604 113.962 114.554 0.019 0.000 2.881 473 T HA 0.355 4.705 4.350 0.000 0.000 0.278 473 T C 1.131 175.835 174.700 0.006 0.000 0.982 473 T CA -0.752 61.352 62.100 0.007 0.000 0.989 473 T CB 0.987 69.852 68.868 -0.004 0.000 1.058 473 T HN 0.593 nan 8.240 nan 0.000 0.529 474 N N 0.229 118.923 118.700 -0.010 0.000 2.223 474 N HA -0.135 4.605 4.740 0.000 0.000 0.185 474 N C 1.796 177.301 175.510 -0.008 0.000 1.016 474 N CA 1.437 54.483 53.050 -0.007 0.000 0.863 474 N CB -0.143 38.333 38.487 -0.017 0.000 0.983 474 N HN 0.690 nan 8.380 nan 0.000 0.429 475 Q N 0.182 119.949 119.800 -0.055 0.000 2.137 475 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 475 Q C 1.936 177.991 176.000 0.091 0.000 0.960 475 Q CA 0.832 56.600 55.803 -0.058 0.000 0.847 475 Q CB 0.000 28.533 28.738 -0.342 0.000 0.915 475 Q HN 0.245 nan 8.270 nan 0.000 0.448 476 K N 0.303 120.743 120.400 0.067 0.000 2.103 476 K HA -0.140 4.180 4.320 0.000 0.000 0.207 476 K C 1.933 178.585 176.600 0.088 0.000 1.048 476 K CA 1.601 57.938 56.287 0.083 0.000 0.930 476 K CB 0.101 32.636 32.500 0.057 0.000 0.716 476 K HN 0.159 nan 8.250 nan 0.000 0.444 477 T N 0.636 115.235 114.554 0.076 0.000 2.737 477 T HA -0.125 4.225 4.350 0.000 0.000 0.265 477 T C 1.419 176.182 174.700 0.104 0.000 1.038 477 T CA 1.471 63.620 62.100 0.081 0.000 1.144 477 T CB -0.233 68.672 68.868 0.061 0.000 0.866 477 T HN 0.359 nan 8.240 nan 0.000 0.434 478 E N 0.529 120.798 120.200 0.115 0.000 2.097 478 E HA -0.130 4.221 4.350 0.000 0.000 0.196 478 E C 1.977 178.667 176.600 0.150 0.000 1.000 478 E CA 0.934 57.422 56.400 0.146 0.000 0.804 478 E CB -0.208 29.606 29.700 0.189 0.000 0.740 478 E HN 0.209 nan 8.360 nan 0.000 0.454 479 L N 0.265 121.576 121.223 0.147 0.000 2.131 479 L HA -0.113 4.227 4.340 0.000 0.000 0.206 479 L C 2.331 179.276 176.870 0.125 0.000 1.087 479 L CA 1.351 56.258 54.840 0.112 0.000 0.767 479 L CB -0.442 41.667 42.059 0.084 0.000 0.917 479 L HN 0.022 nan 8.230 nan 0.000 0.441 480 Q N -0.293 119.588 119.800 0.136 0.000 2.096 480 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 480 Q C 2.264 178.376 176.000 0.187 0.000 0.982 480 Q CA 1.932 57.842 55.803 0.178 0.000 0.850 480 Q CB -0.286 28.539 28.738 0.145 0.000 0.901 480 Q HN 0.472 nan 8.270 nan 0.000 0.422 481 A N -0.317 122.597 122.820 0.156 0.000 1.972 481 A HA -0.152 4.168 4.320 0.000 0.000 0.219 481 A C 2.025 179.697 177.584 0.145 0.000 1.169 481 A CA 1.420 53.557 52.037 0.166 0.000 0.635 481 A CB -0.586 18.509 19.000 0.158 0.000 0.810 481 A HN 0.469 nan 8.150 nan 0.000 0.446 482 I N -2.303 118.341 120.570 0.123 0.000 2.277 482 I HA -0.159 4.011 4.170 0.000 0.000 0.243 482 I C 2.404 178.562 176.117 0.068 0.000 1.094 482 I CA 1.155 62.498 61.300 0.072 0.000 1.393 482 I CB -0.393 37.642 38.000 0.059 0.000 1.078 482 I HN 0.486 nan 8.210 nan 0.000 0.417 483 Y N 1.776 122.060 120.300 -0.028 0.000 2.114 483 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 483 Y C 2.238 178.109 175.900 -0.048 0.000 1.165 483 Y CA 1.541 59.614 58.100 -0.046 0.000 1.148 483 Y CB -0.668 37.779 38.460 -0.022 0.000 0.972 483 Y HN -0.006 nan 8.280 nan 0.000 0.504 484 L N 0.549 121.722 121.223 -0.084 0.000 1.971 484 L HA -0.247 4.093 4.340 0.000 0.000 0.215 484 L C 2.835 179.582 176.870 -0.205 0.000 1.072 484 L CA 2.439 57.202 54.840 -0.130 0.000 0.758 484 L CB -1.720 40.419 42.059 0.134 0.000 0.889 484 L HN 0.335 nan 8.230 nan 0.000 0.433 485 A N -1.072 121.628 122.820 -0.200 0.000 1.948 485 A HA -0.231 4.090 4.320 0.000 0.000 0.220 485 A C 2.333 179.531 177.584 -0.644 0.000 1.177 485 A CA 2.089 53.847 52.037 -0.464 0.000 0.636 485 A CB -0.868 17.989 19.000 -0.238 0.000 0.815 485 A HN 0.441 nan 8.150 nan 0.000 0.449 486 L N -1.083 119.916 121.223 -0.373 0.000 2.056 486 L HA -0.234 4.106 4.340 0.000 0.000 0.207 486 L C 2.936 179.621 176.870 -0.308 0.000 1.078 486 L CA 1.492 56.141 54.840 -0.319 0.000 0.749 486 L CB -0.647 41.331 42.059 -0.134 0.000 0.901 486 L HN 0.504 nan 8.230 nan 0.000 0.433 487 Q N 0.318 119.927 119.800 -0.318 0.000 1.956 487 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 487 Q C 1.539 177.422 176.000 -0.196 0.000 0.998 487 Q CA 2.099 57.736 55.803 -0.276 0.000 0.855 487 Q CB -0.432 28.079 28.738 -0.377 0.000 0.928 487 Q HN 0.443 nan 8.270 nan 0.000 0.418 488 D N 0.738 121.036 120.400 -0.169 0.000 2.403 488 D HA -0.055 4.586 4.640 0.000 0.000 0.227 488 D C 0.286 176.557 176.300 -0.049 0.000 0.995 488 D CA 0.576 54.553 54.000 -0.037 0.000 0.928 488 D CB -0.087 40.800 40.800 0.144 0.000 0.887 488 D HN 0.174 nan 8.370 nan 0.000 0.529 489 S N -1.367 114.171 115.700 -0.270 0.000 2.722 489 S HA 0.688 5.158 4.470 0.000 0.000 0.292 489 S C 1.027 175.545 174.600 -0.137 0.000 1.135 489 S CA -0.643 57.384 58.200 -0.289 0.000 1.003 489 S CB 1.763 64.513 63.200 -0.750 0.000 1.067 489 S HN 0.079 nan 8.310 nan 0.000 0.546 490 G N -0.164 108.590 108.800 -0.075 0.000 2.820 490 G HA2 0.289 4.250 3.960 0.000 0.000 0.158 490 G HA3 0.289 4.250 3.960 0.000 0.000 0.158 490 G C 0.630 175.497 174.900 -0.054 0.000 1.715 490 G CA -0.356 44.721 45.100 -0.038 0.000 1.057 490 G HN 0.628 nan 8.290 nan 0.000 0.525 491 L N -0.024 121.182 121.223 -0.028 0.000 2.253 491 L HA 0.248 4.588 4.340 0.000 0.000 0.205 491 L C 0.856 177.713 176.870 -0.022 0.000 1.078 491 L CA 0.480 55.307 54.840 -0.022 0.000 0.805 491 L CB -0.135 41.921 42.059 -0.004 0.000 0.963 491 L HN 0.573 nan 8.230 nan 0.000 0.459 492 E N 0.056 120.247 120.200 -0.015 0.000 2.199 492 E HA 0.584 4.934 4.350 0.000 0.000 0.269 492 E C -1.040 175.547 176.600 -0.022 0.000 0.899 492 E CA -0.580 55.817 56.400 -0.005 0.000 0.772 492 E CB 2.981 32.692 29.700 0.018 0.000 1.155 492 E HN -0.153 nan 8.360 nan 0.000 0.408 493 V N 2.195 122.090 119.914 -0.031 0.000 3.087 493 V HA 0.412 4.532 4.120 0.000 0.000 0.306 493 V C -1.792 174.300 176.094 -0.002 0.000 1.187 493 V CA -0.775 61.489 62.300 -0.061 0.000 0.999 493 V CB 2.399 34.071 31.823 -0.252 0.000 1.049 493 V HN 0.865 nan 8.190 nan 0.000 0.431 494 N N 5.170 123.891 118.700 0.035 0.000 2.407 494 N HA 0.608 5.348 4.740 0.000 0.000 0.277 494 N C -1.323 174.192 175.510 0.009 0.000 0.995 494 N CA -0.320 52.782 53.050 0.085 0.000 0.903 494 N CB 2.199 40.767 38.487 0.136 0.000 1.218 494 N HN 0.508 nan 8.380 nan 0.000 0.487 495 I N 1.982 122.526 120.570 -0.043 0.000 2.509 495 I HA 0.378 4.548 4.170 0.000 0.000 0.293 495 I C -0.462 175.616 176.117 -0.065 0.000 1.020 495 I CA -0.958 60.310 61.300 -0.054 0.000 1.088 495 I CB 2.248 40.206 38.000 -0.071 0.000 1.267 495 I HN 0.058 nan 8.210 nan 0.000 0.430 496 V N 4.228 124.114 119.914 -0.046 0.000 2.555 496 V HA 0.599 4.719 4.120 0.000 0.000 0.302 496 V C -0.117 176.029 176.094 0.087 0.000 1.038 496 V CA -0.473 61.834 62.300 0.011 0.000 0.887 496 V CB 1.876 33.708 31.823 0.015 0.000 0.991 496 V HN 0.805 nan 8.190 nan 0.000 0.434 497 T N 1.133 115.762 114.554 0.125 0.000 2.924 497 T HA 0.385 4.735 4.350 0.000 0.000 0.291 497 T C 0.517 175.294 174.700 0.128 0.000 1.045 497 T CA -0.462 61.748 62.100 0.183 0.000 1.015 497 T CB 2.033 71.073 68.868 0.286 0.000 1.103 497 T HN 0.816 nan 8.240 nan 0.000 0.496 498 D N -0.303 120.193 120.400 0.160 0.000 2.338 498 D HA 0.011 4.651 4.640 0.000 0.000 0.208 498 D C 0.776 177.313 176.300 0.395 0.000 0.997 498 D CA 0.046 54.109 54.000 0.105 0.000 0.880 498 D CB 0.111 40.953 40.800 0.071 0.000 0.980 498 D HN 0.376 nan 8.370 nan 0.000 0.509 499 S N 0.234 116.218 115.700 0.473 0.000 2.457 499 S HA 0.108 4.578 4.470 0.000 0.000 0.289 499 S C 0.856 175.721 174.600 0.441 0.000 1.163 499 S CA -0.527 57.963 58.200 0.483 0.000 1.078 499 S CB 1.925 65.314 63.200 0.314 0.000 0.987 499 S HN 0.135 nan 8.310 nan 0.000 0.482 500 Q N 3.609 123.518 119.800 0.183 0.000 2.119 500 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 500 Q C 1.443 177.290 176.000 -0.255 0.000 0.972 500 Q CA 1.705 57.131 55.803 -0.629 0.000 0.847 500 Q CB -0.246 28.080 28.738 -0.687 0.000 0.903 500 Q HN 0.996 nan 8.270 nan 0.000 0.433 501 Y N 0.362 120.583 120.300 -0.131 0.000 2.114 501 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 501 Y C 1.998 177.868 175.900 -0.049 0.000 1.165 501 Y CA 1.855 59.913 58.100 -0.069 0.000 1.148 501 Y CB -0.580 37.878 38.460 -0.004 0.000 0.972 501 Y HN 0.169 nan 8.280 nan 0.000 0.504 502 A N 0.894 123.763 122.820 0.082 0.000 1.873 502 A HA -0.267 4.053 4.320 0.000 0.000 0.218 502 A C 2.257 179.754 177.584 -0.145 0.000 1.193 502 A CA 2.037 54.053 52.037 -0.035 0.000 0.629 502 A CB -1.499 17.593 19.000 0.154 0.000 0.826 502 A HN 0.661 nan 8.150 nan 0.000 0.447 503 L N 0.076 121.239 121.223 -0.100 0.000 1.978 503 L HA -0.161 4.179 4.340 0.000 0.000 0.218 503 L C 2.446 179.228 176.870 -0.146 0.000 1.075 503 L CA 2.855 57.625 54.840 -0.116 0.000 0.767 503 L CB -1.238 40.704 42.059 -0.196 0.000 0.890 503 L HN 0.374 nan 8.230 nan 0.000 0.434 504 G N 0.052 108.730 108.800 -0.203 0.000 2.649 504 G HA2 -0.377 3.583 3.960 0.000 0.000 0.220 504 G HA3 -0.377 3.583 3.960 0.000 0.000 0.220 504 G C 1.574 176.415 174.900 -0.099 0.000 1.189 504 G CA 1.810 46.815 45.100 -0.159 0.000 0.777 504 G HN 0.587 nan 8.290 nan 0.000 0.602 505 I N 0.633 121.087 120.570 -0.194 0.000 2.264 505 I HA -0.185 3.985 4.170 0.000 0.000 0.248 505 I C 2.679 178.765 176.117 -0.050 0.000 1.111 505 I CA 0.968 62.165 61.300 -0.173 0.000 1.382 505 I CB -0.338 37.412 38.000 -0.417 0.000 1.060 505 I HN 0.216 nan 8.210 nan 0.000 0.418 506 I N 0.259 120.805 120.570 -0.040 0.000 2.233 506 I HA -0.245 3.925 4.170 0.000 0.000 0.243 506 I C 2.609 178.802 176.117 0.127 0.000 1.093 506 I CA 1.250 62.586 61.300 0.061 0.000 1.380 506 I CB -0.544 37.477 38.000 0.035 0.000 1.067 506 I HN 0.218 nan 8.210 nan 0.000 0.413 507 Q N 0.946 120.787 119.800 0.068 0.000 2.181 507 Q HA -0.182 4.158 4.340 0.000 0.000 0.205 507 Q C 2.393 178.481 176.000 0.146 0.000 0.980 507 Q CA 1.603 57.457 55.803 0.084 0.000 0.862 507 Q CB -0.325 28.438 28.738 0.043 0.000 0.905 507 Q HN 0.602 nan 8.270 nan 0.000 0.429 508 A N 0.721 123.642 122.820 0.168 0.000 2.172 508 A HA -0.175 4.146 4.320 0.000 0.000 0.216 508 A C 0.614 178.335 177.584 0.229 0.000 1.154 508 A CA 0.584 52.773 52.037 0.254 0.000 0.701 508 A CB -0.212 18.936 19.000 0.248 0.000 0.789 508 A HN 0.456 nan 8.150 nan 0.000 0.465 509 Q N -2.052 117.865 119.800 0.195 0.000 2.435 509 Q HA -0.163 4.177 4.340 0.000 0.000 0.312 509 Q C -2.162 173.978 176.000 0.234 0.000 1.333 509 Q CA 0.324 56.247 55.803 0.199 0.000 0.883 509 Q CB -1.874 26.809 28.738 -0.092 0.000 1.170 509 Q HN 0.512 nan 8.270 nan 0.000 0.443 510 P HA 0.153 nan 4.420 nan 0.000 0.293 510 P C -0.550 176.885 177.300 0.225 0.000 1.298 510 P CA 0.002 63.221 63.100 0.199 0.000 0.757 510 P CB 0.603 32.411 31.700 0.180 0.000 1.262 511 D N -4.757 115.748 120.400 0.175 0.000 2.685 511 D HA 0.347 4.987 4.640 0.000 0.000 0.236 511 D C -0.910 175.435 176.300 0.074 0.000 1.233 511 D CA -0.449 53.628 54.000 0.129 0.000 0.760 511 D CB 0.470 41.407 40.800 0.227 0.000 1.410 511 D HN 0.400 nan 8.370 nan 0.000 0.439 512 K N -0.143 120.259 120.400 0.003 0.000 3.071 512 K HA -0.118 4.202 4.320 0.000 0.000 0.265 512 K C -0.021 176.587 176.600 0.013 0.000 1.060 512 K CA 1.293 57.573 56.287 -0.012 0.000 0.767 512 K CB -2.802 29.692 32.500 -0.010 0.000 1.241 512 K HN 0.689 nan 8.250 nan 0.000 0.486 513 S N 0.234 115.947 115.700 0.021 0.000 2.580 513 S HA 0.326 4.796 4.470 0.000 0.000 0.274 513 S C 1.300 175.911 174.600 0.018 0.000 1.329 513 S CA -0.116 58.110 58.200 0.043 0.000 1.036 513 S CB 1.354 64.595 63.200 0.068 0.000 0.919 513 S HN 0.592 nan 8.310 nan 0.000 0.515 514 E N 1.358 121.575 120.200 0.028 0.000 2.338 514 E HA -0.070 4.280 4.350 0.000 0.000 0.197 514 E C 0.600 177.206 176.600 0.011 0.000 1.007 514 E CA 0.383 56.792 56.400 0.014 0.000 0.849 514 E CB 0.150 29.861 29.700 0.019 0.000 0.774 514 E HN 0.453 nan 8.360 nan 0.000 0.506 515 S N 0.774 116.488 115.700 0.023 0.000 2.429 515 S HA -0.019 4.451 4.470 0.000 0.000 0.292 515 S C 1.059 175.645 174.600 -0.024 0.000 1.183 515 S CA -0.430 57.779 58.200 0.015 0.000 1.088 515 S CB 0.665 63.889 63.200 0.040 0.000 1.018 515 S HN 0.119 nan 8.310 nan 0.000 0.511 516 E N 4.128 124.309 120.200 -0.031 0.000 2.114 516 E HA -0.186 4.165 4.350 0.000 0.000 0.199 516 E C 1.571 178.104 176.600 -0.112 0.000 1.008 516 E CA 1.738 58.102 56.400 -0.060 0.000 0.810 516 E CB -0.287 29.387 29.700 -0.042 0.000 0.739 516 E HN 0.741 nan 8.360 nan 0.000 0.456 517 L N -0.525 120.632 121.223 -0.109 0.000 2.027 517 L HA -0.086 4.254 4.340 0.000 0.000 0.206 517 L C 2.209 178.941 176.870 -0.230 0.000 1.074 517 L CA 1.462 56.193 54.840 -0.183 0.000 0.745 517 L CB -0.689 41.311 42.059 -0.098 0.000 0.898 517 L HN 0.107 nan 8.230 nan 0.000 0.433 518 V N 0.987 120.814 119.914 -0.144 0.000 2.392 518 V HA -0.299 3.821 4.120 0.000 0.000 0.249 518 V C 2.383 178.384 176.094 -0.155 0.000 1.059 518 V CA 1.860 64.076 62.300 -0.139 0.000 1.051 518 V CB -1.146 30.619 31.823 -0.096 0.000 0.658 518 V HN 0.551 nan 8.190 nan 0.000 0.455 519 N N 0.279 118.890 118.700 -0.148 0.000 2.106 519 N HA -0.184 4.556 4.740 0.000 0.000 0.188 519 N C 1.896 177.284 175.510 -0.203 0.000 1.029 519 N CA 1.372 54.333 53.050 -0.148 0.000 0.848 519 N CB -0.482 37.932 38.487 -0.121 0.000 1.007 519 N HN 0.573 nan 8.380 nan 0.000 0.423 520 Q N 0.521 120.147 119.800 -0.291 0.000 2.077 520 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 520 Q C 2.149 177.927 176.000 -0.371 0.000 0.989 520 Q CA 1.163 56.713 55.803 -0.421 0.000 0.853 520 Q CB -0.201 28.025 28.738 -0.854 0.000 0.907 520 Q HN 0.420 nan 8.270 nan 0.000 0.418 521 I N 0.215 120.563 120.570 -0.369 0.000 2.226 521 I HA -0.276 3.894 4.170 0.000 0.000 0.245 521 I C 2.155 178.160 176.117 -0.187 0.000 1.100 521 I CA 0.997 62.183 61.300 -0.189 0.000 1.374 521 I CB -0.361 37.549 38.000 -0.149 0.000 1.057 521 I HN 0.217 nan 8.210 nan 0.000 0.413 522 I N 0.730 121.173 120.570 -0.211 0.000 2.127 522 I HA -0.297 3.873 4.170 0.000 0.000 0.241 522 I C 2.531 178.486 176.117 -0.270 0.000 1.075 522 I CA 1.517 62.661 61.300 -0.259 0.000 1.334 522 I CB -0.402 37.494 38.000 -0.174 0.000 1.040 522 I HN 0.161 nan 8.210 nan 0.000 0.405 523 E N 0.479 120.561 120.200 -0.195 0.000 2.118 523 E HA -0.233 4.117 4.350 0.000 0.000 0.195 523 E C 2.228 178.756 176.600 -0.119 0.000 0.992 523 E CA 1.119 57.427 56.400 -0.153 0.000 0.804 523 E CB -0.105 29.525 29.700 -0.117 0.000 0.741 523 E HN 0.403 nan 8.360 nan 0.000 0.458 524 Q N -0.406 119.337 119.800 -0.094 0.000 2.079 524 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 524 Q C 2.397 178.326 176.000 -0.118 0.000 0.974 524 Q CA 0.886 56.654 55.803 -0.058 0.000 0.840 524 Q CB -0.157 28.591 28.738 0.017 0.000 0.898 524 Q HN 0.360 nan 8.270 nan 0.000 0.430 525 L N 0.217 121.309 121.223 -0.218 0.000 2.083 525 L HA -0.170 4.170 4.340 0.000 0.000 0.209 525 L C 2.329 179.058 176.870 -0.234 0.000 1.083 525 L CA 0.900 55.547 54.840 -0.323 0.000 0.752 525 L CB -0.362 41.242 42.059 -0.759 0.000 0.899 525 L HN 0.166 nan 8.230 nan 0.000 0.433 526 I N -0.716 119.727 120.570 -0.211 0.000 2.353 526 I HA -0.253 3.917 4.170 0.000 0.000 0.248 526 I C 2.576 178.688 176.117 -0.009 0.000 1.119 526 I CA 1.127 62.400 61.300 -0.044 0.000 1.417 526 I CB -0.376 37.593 38.000 -0.052 0.000 1.078 526 I HN 0.190 nan 8.210 nan 0.000 0.421 527 K N 1.298 121.672 120.400 -0.043 0.000 2.148 527 K HA -0.099 4.221 4.320 0.000 0.000 0.204 527 K C 0.692 177.285 176.600 -0.012 0.000 1.050 527 K CA 0.825 57.098 56.287 -0.023 0.000 0.942 527 K CB 0.251 32.731 32.500 -0.032 0.000 0.724 527 K HN 0.058 nan 8.250 nan 0.000 0.446 528 K N 0.942 121.329 120.400 -0.022 0.000 2.230 528 K HA -0.070 4.250 4.320 0.000 0.000 0.253 528 K C 0.902 177.515 176.600 0.022 0.000 1.008 528 K CA 0.417 56.697 56.287 -0.012 0.000 0.910 528 K CB 0.897 33.379 32.500 -0.029 0.000 0.994 528 K HN 0.208 nan 8.250 nan 0.000 0.495 529 E N 1.037 121.249 120.200 0.021 0.000 2.075 529 E HA -0.026 4.324 4.350 0.000 0.000 0.190 529 E C -0.446 176.184 176.600 0.050 0.000 0.969 529 E CA 0.933 57.354 56.400 0.035 0.000 0.815 529 E CB 0.494 30.209 29.700 0.024 0.000 0.776 529 E HN 0.360 nan 8.360 nan 0.000 0.457 530 K N -0.138 120.289 120.400 0.044 0.000 2.546 530 K HA 0.437 4.757 4.320 0.000 0.000 0.264 530 K C -1.724 174.911 176.600 0.057 0.000 0.937 530 K CA -0.687 55.637 56.287 0.062 0.000 0.833 530 K CB 3.069 35.604 32.500 0.058 0.000 1.378 530 K HN -0.154 nan 8.250 nan 0.000 0.432 531 V N 2.253 122.218 119.914 0.086 0.000 2.559 531 V HA 0.187 4.307 4.120 0.000 0.000 0.289 531 V C -1.574 174.585 176.094 0.108 0.000 1.036 531 V CA -0.932 61.408 62.300 0.068 0.000 0.887 531 V CB 0.927 32.774 31.823 0.040 0.000 1.022 531 V HN 0.753 nan 8.190 nan 0.000 0.442 532 Y N 5.763 126.072 120.300 0.015 0.000 2.367 532 Y HA 0.742 5.292 4.550 0.000 0.000 0.342 532 Y C -0.729 175.185 175.900 0.024 0.000 0.979 532 Y CA -0.903 57.212 58.100 0.025 0.000 1.161 532 Y CB 1.463 39.934 38.460 0.019 0.000 1.155 532 Y HN 0.625 nan 8.280 nan 0.000 0.503 533 L N 6.309 127.107 121.223 -0.708 0.000 2.309 533 L HA 0.846 5.186 4.340 0.000 0.000 0.282 533 L C -0.776 175.619 176.870 -0.791 0.000 1.036 533 L CA -0.392 54.127 54.840 -0.534 0.000 0.806 533 L CB 1.031 42.952 42.059 -0.231 0.000 1.220 533 L HN 0.788 nan 8.230 nan 0.000 0.429 534 A N 3.863 126.451 122.820 -0.386 0.000 2.423 534 A HA 0.749 5.069 4.320 0.000 0.000 0.304 534 A C -2.151 175.501 177.584 0.114 0.000 1.104 534 A CA -0.522 51.435 52.037 -0.133 0.000 0.757 534 A CB 1.036 20.067 19.000 0.052 0.000 1.313 534 A HN 0.753 nan 8.150 nan 0.000 0.423 535 W N 1.574 122.868 121.300 -0.010 0.000 2.839 535 W HA 0.579 5.239 4.660 0.000 0.000 0.334 535 W C -1.178 175.373 176.519 0.053 0.000 1.064 535 W CA -0.500 56.857 57.345 0.020 0.000 1.236 535 W CB 1.893 31.358 29.460 0.008 0.000 1.405 535 W HN 0.918 nan 8.180 nan 0.000 0.478 536 V N 3.749 123.130 119.914 -0.889 0.000 3.040 536 V HA 0.748 4.868 4.120 0.000 0.000 0.312 536 V C -2.410 172.875 176.094 -1.349 0.000 1.115 536 V CA -2.980 58.792 62.300 -0.880 0.000 0.998 536 V CB 1.674 33.289 31.823 -0.346 0.000 1.042 536 V HN 0.506 nan 8.190 nan 0.000 0.433 537 P HA 0.114 nan 4.420 nan 0.000 0.267 537 P C 0.668 177.830 177.300 -0.229 0.000 1.200 537 P CA 0.716 63.482 63.100 -0.558 0.000 0.772 537 P CB 1.105 32.649 31.700 -0.260 0.000 0.855 538 A N 3.845 126.670 122.820 0.008 0.000 1.828 538 A HA -0.216 4.104 4.320 0.000 0.000 0.215 538 A C 1.803 179.414 177.584 0.045 0.000 1.203 538 A CA 1.822 53.916 52.037 0.095 0.000 0.614 538 A CB -1.651 17.511 19.000 0.270 0.000 0.844 538 A HN 0.641 nan 8.150 nan 0.000 0.445 539 H N 0.476 119.546 119.070 -0.000 0.000 2.320 539 H HA 0.034 4.590 4.556 0.000 0.000 0.312 539 H C 1.901 177.216 175.328 -0.022 0.000 1.051 539 H CA 1.414 57.459 56.048 -0.004 0.000 1.339 539 H CB -0.351 29.416 29.762 0.008 0.000 1.437 539 H HN 0.462 nan 8.280 nan 0.000 0.538 540 K N 1.862 122.341 120.400 0.131 0.000 2.589 540 K HA -0.009 4.311 4.320 0.000 0.000 0.195 540 K C 0.713 177.312 176.600 -0.002 0.000 1.040 540 K CA 0.785 57.099 56.287 0.045 0.000 0.950 540 K CB -0.830 31.687 32.500 0.027 0.000 0.781 540 K HN 0.283 nan 8.250 nan 0.000 0.486 541 G N 1.109 109.895 108.800 -0.023 0.000 2.432 541 G HA2 0.448 4.409 3.960 0.000 0.000 0.257 541 G HA3 0.448 4.409 3.960 0.000 0.000 0.257 541 G C 0.380 175.246 174.900 -0.057 0.000 1.238 541 G CA 0.039 45.100 45.100 -0.065 0.000 0.838 541 G HN 0.245 nan 8.290 nan 0.000 0.547 542 I N 0.280 120.813 120.570 -0.062 0.000 4.936 542 I HA 0.864 5.034 4.170 0.000 0.000 0.163 542 I C 2.171 178.235 176.117 -0.087 0.000 0.947 542 I CA 0.125 61.385 61.300 -0.068 0.000 1.916 542 I CB -0.859 37.105 38.000 -0.060 0.000 1.268 542 I HN 1.981 nan 8.210 nan 0.000 0.429 543 G N -1.241 107.492 108.800 -0.111 0.000 2.189 543 G HA2 0.195 4.155 3.960 0.000 0.000 0.267 543 G HA3 0.195 4.155 3.960 0.000 0.000 0.267 543 G C 1.843 176.521 174.900 -0.370 0.000 0.975 543 G CA 1.784 46.782 45.100 -0.170 0.000 0.644 543 G HN 2.888 nan 8.290 nan 0.000 0.537 544 G N -0.641 108.000 108.800 -0.265 0.000 2.545 544 G HA2 -0.248 3.712 3.960 0.000 0.000 0.195 544 G HA3 -0.248 3.712 3.960 0.000 0.000 0.195 544 G C 0.903 175.730 174.900 -0.122 0.000 1.009 544 G CA 0.770 45.697 45.100 -0.288 0.000 0.703 544 G HN 0.851 nan 8.290 nan 0.000 0.479 545 N N 1.723 120.377 118.700 -0.078 0.000 2.348 545 N HA -0.108 4.632 4.740 0.000 0.000 0.185 545 N C 1.751 177.232 175.510 -0.048 0.000 1.019 545 N CA 1.744 54.772 53.050 -0.037 0.000 0.880 545 N CB 0.003 38.465 38.487 -0.042 0.000 0.965 545 N HN 0.790 nan 8.380 nan 0.000 0.437 546 E N -0.361 119.802 120.200 -0.061 0.000 2.416 546 E HA -0.015 4.335 4.350 0.000 0.000 0.189 546 E C 1.320 177.890 176.600 -0.050 0.000 1.091 546 E CA 0.283 56.652 56.400 -0.052 0.000 0.889 546 E CB 0.399 30.068 29.700 -0.051 0.000 1.015 546 E HN 0.349 nan 8.360 nan 0.000 0.479 547 Q N -0.491 119.279 119.800 -0.050 0.000 2.353 547 Q HA 0.031 4.371 4.340 0.000 0.000 0.226 547 Q C 1.479 177.460 176.000 -0.031 0.000 0.741 547 Q CA 0.528 56.305 55.803 -0.044 0.000 0.934 547 Q CB 0.530 29.235 28.738 -0.056 0.000 1.292 547 Q HN 0.281 nan 8.270 nan 0.000 0.481 548 V N 1.649 121.552 119.914 -0.019 0.000 2.594 548 V HA -0.188 3.932 4.120 0.000 0.000 0.253 548 V C 1.459 177.554 176.094 0.002 0.000 1.069 548 V CA 2.322 64.626 62.300 0.007 0.000 1.082 548 V CB -0.406 31.451 31.823 0.056 0.000 0.680 548 V HN 0.339 nan 8.190 nan 0.000 0.469 549 D N -0.393 119.999 120.400 -0.014 0.000 2.327 549 D HA -0.063 4.577 4.640 0.000 0.000 0.205 549 D C 2.134 178.418 176.300 -0.027 0.000 0.989 549 D CA 0.392 54.378 54.000 -0.023 0.000 0.873 549 D CB -0.007 40.765 40.800 -0.047 0.000 0.955 549 D HN 0.300 nan 8.370 nan 0.000 0.515 550 K N -0.146 120.237 120.400 -0.028 0.000 2.365 550 K HA 0.025 4.345 4.320 0.000 0.000 0.199 550 K C 1.591 178.176 176.600 -0.024 0.000 1.045 550 K CA 0.483 56.754 56.287 -0.026 0.000 0.962 550 K CB 0.152 32.636 32.500 -0.027 0.000 0.759 550 K HN 0.224 nan 8.250 nan 0.000 0.469 551 L N 0.338 121.546 121.223 -0.025 0.000 2.307 551 L HA -0.022 4.318 4.340 0.000 0.000 0.211 551 L C 1.665 178.520 176.870 -0.025 0.000 1.099 551 L CA 0.366 55.189 54.840 -0.029 0.000 0.816 551 L CB 0.358 42.395 42.059 -0.036 0.000 0.952 551 L HN 0.074 nan 8.230 nan 0.000 0.455 552 V N -3.824 116.080 119.914 -0.016 0.000 3.342 552 V HA 0.232 4.352 4.120 0.000 0.000 0.322 552 V C 0.571 176.660 176.094 -0.007 0.000 1.370 552 V CA -0.298 61.997 62.300 -0.008 0.000 1.170 552 V CB -0.313 31.513 31.823 0.006 0.000 1.101 552 V HN 0.287 nan 8.190 nan 0.000 0.442 553 S N 0.371 116.063 115.700 -0.012 0.000 2.449 553 S HA 0.928 5.398 4.470 0.000 0.000 0.310 553 S C -0.392 174.203 174.600 -0.009 0.000 1.096 553 S CA 0.155 58.348 58.200 -0.010 0.000 1.095 553 S CB 1.682 64.873 63.200 -0.015 0.000 1.007 553 S HN 1.770 nan 8.310 nan 0.000 0.474 554 A N 1.593 124.410 122.820 -0.005 0.000 2.547 554 A HA 0.849 5.169 4.320 0.000 0.000 0.298 554 A C 0.352 177.935 177.584 -0.001 0.000 1.062 554 A CA -0.164 51.871 52.037 -0.004 0.000 0.748 554 A CB 0.521 19.518 19.000 -0.006 0.000 1.288 554 A HN 2.220 nan 8.150 nan 0.000 0.396 555 G N -0.376 108.423 108.800 -0.001 0.000 3.145 555 G HA2 0.483 4.443 3.960 0.000 0.000 0.195 555 G HA3 0.483 4.443 3.960 0.000 0.000 0.195 555 G C 0.635 175.536 174.900 0.002 0.000 2.278 555 G CA 0.783 45.883 45.100 0.001 0.000 1.441 555 G HN 2.409 nan 8.290 nan 0.000 0.452 556 I N 0.000 120.572 120.570 0.003 0.000 2.984 556 I HA 0.000 4.170 4.170 0.000 0.000 0.288 556 I CA 0.000 61.302 61.300 0.004 0.000 1.566 556 I CB 0.000 38.003 38.000 0.005 0.000 1.214 556 I HN 0.000 nan 8.210 nan 0.000 0.494