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 3kle_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE LEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKNSTR WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLYTPDQK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDICKL 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 LVSAGIRKVL 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 0.000 177.391 177.300 0.152 0.000 1.155 1 P CA 0.000 63.181 63.100 0.136 0.000 0.800 1 P CB 0.000 31.777 31.700 0.128 0.000 0.726 2 I N -0.829 119.821 120.570 0.134 0.000 3.418 2 I HA 0.696 4.867 4.170 0.003 0.000 0.279 2 I C 0.635 176.847 176.117 0.159 0.000 1.143 2 I CA -0.313 61.079 61.300 0.152 0.000 0.983 2 I CB -0.077 38.004 38.000 0.135 0.000 1.558 2 I HN 0.370 nan 8.210 nan 0.000 0.766 3 S N 0.570 116.373 115.700 0.171 0.000 2.608 3 S HA 0.625 5.097 4.470 0.003 0.000 0.291 3 S C -1.907 172.804 174.600 0.185 0.000 1.146 3 S CA -1.424 56.894 58.200 0.197 0.000 1.043 3 S CB 1.022 64.350 63.200 0.212 0.000 1.037 3 S HN 0.698 nan 8.310 nan 0.000 0.520 4 P HA 0.227 nan 4.420 nan 0.000 0.258 4 P C -0.075 177.394 177.300 0.282 0.000 1.416 4 P CA -0.158 63.047 63.100 0.174 0.000 0.927 4 P CB -0.206 31.528 31.700 0.057 0.000 1.444 5 I N 0.302 121.069 120.570 0.329 0.000 2.395 5 I HA 0.154 4.326 4.170 0.003 0.000 0.289 5 I C 0.323 176.529 176.117 0.148 0.000 1.023 5 I CA -1.047 60.415 61.300 0.270 0.000 1.350 5 I CB 0.350 38.418 38.000 0.114 0.000 1.409 5 I HN -0.159 nan 8.210 nan 0.000 0.507 6 E N 4.921 125.195 120.200 0.123 0.000 2.502 6 E HA 0.032 4.384 4.350 0.003 0.000 0.261 6 E C -0.011 176.631 176.600 0.069 0.000 0.974 6 E CA 0.371 56.824 56.400 0.087 0.000 0.936 6 E CB 0.123 29.866 29.700 0.071 0.000 0.926 6 E HN 0.742 nan 8.360 nan 0.000 0.459 7 T N -0.998 113.602 114.554 0.076 0.000 2.898 7 T HA 0.213 4.565 4.350 0.003 0.000 0.301 7 T C 0.224 174.966 174.700 0.070 0.000 1.049 7 T CA -1.001 61.147 62.100 0.080 0.000 1.095 7 T CB 0.858 69.783 68.868 0.094 0.000 0.976 7 T HN 0.113 nan 8.240 nan 0.000 0.539 8 V N 5.392 125.353 119.914 0.078 0.000 2.461 8 V HA 0.327 4.449 4.120 0.003 0.000 0.275 8 V C -1.656 174.491 176.094 0.087 0.000 1.047 8 V CA -1.816 60.529 62.300 0.075 0.000 0.955 8 V CB 0.696 32.571 31.823 0.086 0.000 0.988 8 V HN 0.869 nan 8.190 nan 0.000 0.471 9 P HA 0.201 nan 4.420 nan 0.000 0.271 9 P C -0.788 176.515 177.300 0.006 0.000 1.233 9 P CA 0.220 63.343 63.100 0.040 0.000 0.764 9 P CB 1.280 32.993 31.700 0.022 0.000 0.825 10 V N 4.982 124.887 119.914 -0.014 0.000 2.914 10 V HA 0.499 4.621 4.120 0.003 0.000 0.314 10 V C 0.244 176.245 176.094 -0.155 0.000 1.084 10 V CA -0.581 61.635 62.300 -0.140 0.000 0.963 10 V CB 2.541 34.222 31.823 -0.237 0.000 1.025 10 V HN 0.517 nan 8.190 nan 0.000 0.432 11 K N 2.540 122.833 120.400 -0.178 0.000 2.509 11 K HA 0.673 4.995 4.320 0.003 0.000 0.266 11 K C -1.539 175.048 176.600 -0.021 0.000 0.987 11 K CA -0.859 55.407 56.287 -0.034 0.000 0.868 11 K CB 2.632 35.119 32.500 -0.022 0.000 1.421 11 K HN 0.399 nan 8.250 nan 0.000 0.444 12 L N 1.653 122.905 121.223 0.050 0.000 2.421 12 L HA 0.365 4.707 4.340 0.003 0.000 0.263 12 L C 0.191 177.049 176.870 -0.020 0.000 1.122 12 L CA -0.689 54.157 54.840 0.009 0.000 0.804 12 L CB 0.606 42.602 42.059 -0.106 0.000 1.150 12 L HN 0.371 nan 8.230 nan 0.000 0.457 13 K N 1.576 121.963 120.400 -0.021 0.000 2.382 13 K HA 0.187 4.509 4.320 0.003 0.000 0.275 13 K C -2.277 174.313 176.600 -0.017 0.000 1.009 13 K CA -1.520 54.755 56.287 -0.022 0.000 0.970 13 K CB -0.003 32.489 32.500 -0.013 0.000 0.934 13 K HN 0.259 nan 8.250 nan 0.000 0.479 14 P HA -0.127 nan 4.420 nan 0.000 0.263 14 P C 0.649 177.949 177.300 0.001 0.000 1.175 14 P CA 1.010 64.108 63.100 -0.004 0.000 0.761 14 P CB 0.411 32.109 31.700 -0.004 0.000 0.794 15 G N 1.637 110.441 108.800 0.007 0.000 2.234 15 G HA2 -0.292 3.670 3.960 0.003 0.000 0.260 15 G HA3 -0.292 3.670 3.960 0.003 0.000 0.260 15 G C 0.121 175.027 174.900 0.012 0.000 0.987 15 G CA 0.054 45.162 45.100 0.012 0.000 0.625 15 G HN 0.480 nan 8.290 nan 0.000 0.532 16 M N 0.508 120.107 119.600 -0.002 0.000 2.423 16 M HA 0.591 5.073 4.480 0.003 0.000 0.335 16 M C -0.038 176.240 176.300 -0.036 0.000 1.177 16 M CA -0.672 54.620 55.300 -0.013 0.000 1.038 16 M CB 1.581 34.168 32.600 -0.023 0.000 1.641 16 M HN 0.197 nan 8.290 nan 0.000 0.455 17 D N 0.669 121.054 120.400 -0.025 0.000 2.592 17 D HA 0.597 5.239 4.640 0.003 0.000 0.259 17 D C 0.103 176.303 176.300 -0.166 0.000 1.144 17 D CA -0.176 53.809 54.000 -0.025 0.000 1.080 17 D CB 1.251 42.126 40.800 0.125 0.000 1.225 17 D HN 0.633 nan 8.370 nan 0.000 0.619 18 G N -0.468 108.162 108.800 -0.282 0.000 2.712 18 G HA2 0.339 4.301 3.960 0.003 0.000 0.258 18 G HA3 0.339 4.301 3.960 0.003 0.000 0.258 18 G C -2.226 172.618 174.900 -0.094 0.000 1.241 18 G CA -0.700 44.020 45.100 -0.633 0.000 0.923 18 G HN 0.488 nan 8.290 nan 0.000 0.548 19 P HA 0.382 nan 4.420 nan 0.000 0.292 19 P C -1.240 176.235 177.300 0.291 0.000 1.283 19 P CA -0.560 62.624 63.100 0.140 0.000 0.835 19 P CB 1.718 33.489 31.700 0.119 0.000 1.017 20 K N 1.587 122.122 120.400 0.225 0.000 3.206 20 K HA 0.314 4.636 4.320 0.003 0.000 0.180 20 K C -0.470 176.210 176.600 0.134 0.000 1.088 20 K CA -0.532 55.870 56.287 0.192 0.000 0.872 20 K CB 1.336 33.930 32.500 0.157 0.000 0.976 20 K HN 0.182 nan 8.250 nan 0.000 0.564 21 V N 0.883 120.879 119.914 0.136 0.000 2.407 21 V HA 0.285 4.407 4.120 0.003 0.000 0.278 21 V C -0.118 176.027 176.094 0.085 0.000 1.037 21 V CA -0.563 61.805 62.300 0.114 0.000 0.900 21 V CB 1.227 33.128 31.823 0.129 0.000 0.983 21 V HN 0.412 nan 8.190 nan 0.000 0.459 22 K N 4.307 124.752 120.400 0.075 0.000 2.230 22 K HA 0.191 4.513 4.320 0.003 0.000 0.253 22 K C 0.005 176.608 176.600 0.005 0.000 1.008 22 K CA -0.444 55.872 56.287 0.048 0.000 0.910 22 K CB 0.534 33.068 32.500 0.057 0.000 0.994 22 K HN 0.751 nan 8.250 nan 0.000 0.495 23 Q N 2.649 122.429 119.800 -0.033 0.000 2.304 23 Q HA 0.071 4.413 4.340 0.003 0.000 0.260 23 Q C -1.070 174.904 176.000 -0.044 0.000 0.965 23 Q CA -0.051 55.664 55.803 -0.147 0.000 0.898 23 Q CB 0.447 29.128 28.738 -0.096 0.000 1.196 23 Q HN 0.458 nan 8.270 nan 0.000 0.402 24 W N 4.521 125.852 121.300 0.052 0.000 2.332 24 W HA 0.607 5.269 4.660 0.003 0.000 0.351 24 W C -2.289 174.247 176.519 0.028 0.000 1.195 24 W CA -2.855 54.506 57.345 0.027 0.000 1.334 24 W CB -1.071 28.390 29.460 0.001 0.000 1.206 24 W HN 0.444 nan 8.180 nan 0.000 0.637 25 P HA 0.009 nan 4.420 nan 0.000 0.260 25 P C -0.723 176.765 177.300 0.313 0.000 1.185 25 P CA 0.718 63.972 63.100 0.257 0.000 0.763 25 P CB 0.460 32.247 31.700 0.144 0.000 0.776 26 L N 2.625 123.981 121.223 0.222 0.000 2.342 26 L HA 0.369 4.711 4.340 0.003 0.000 0.271 26 L C 0.850 177.791 176.870 0.118 0.000 1.008 26 L CA -0.951 54.012 54.840 0.205 0.000 0.818 26 L CB 1.524 43.695 42.059 0.186 0.000 1.296 26 L HN 0.173 nan 8.230 nan 0.000 0.427 27 T N 0.776 115.394 114.554 0.106 0.000 2.871 27 T HA -0.075 4.277 4.350 0.003 0.000 0.296 27 T C 1.188 175.906 174.700 0.031 0.000 0.998 27 T CA 0.327 62.465 62.100 0.063 0.000 1.162 27 T CB 0.608 69.515 68.868 0.067 0.000 0.947 27 T HN 0.743 nan 8.240 nan 0.000 0.536 28 E N 2.614 122.825 120.200 0.019 0.000 2.097 28 E HA -0.245 4.107 4.350 0.003 0.000 0.196 28 E C 2.003 178.585 176.600 -0.030 0.000 1.000 28 E CA 1.235 57.635 56.400 0.000 0.000 0.804 28 E CB 0.057 29.758 29.700 0.002 0.000 0.740 28 E HN 0.740 nan 8.360 nan 0.000 0.454 29 E N 1.377 121.556 120.200 -0.035 0.000 2.031 29 E HA -0.261 4.091 4.350 0.003 0.000 0.193 29 E C 2.043 178.545 176.600 -0.164 0.000 0.994 29 E CA 1.470 57.824 56.400 -0.076 0.000 0.800 29 E CB -0.206 29.468 29.700 -0.042 0.000 0.752 29 E HN 0.192 nan 8.360 nan 0.000 0.447 30 K N 0.335 120.646 120.400 -0.149 0.000 2.020 30 K HA -0.154 4.168 4.320 0.003 0.000 0.212 30 K C 2.496 178.970 176.600 -0.211 0.000 1.050 30 K CA 1.830 57.964 56.287 -0.255 0.000 0.929 30 K CB -0.333 32.142 32.500 -0.042 0.000 0.714 30 K HN 0.173 nan 8.250 nan 0.000 0.443 31 I N 1.040 121.560 120.570 -0.083 0.000 2.147 31 I HA -0.416 3.756 4.170 0.003 0.000 0.245 31 I C 2.364 178.423 176.117 -0.097 0.000 1.059 31 I CA 1.489 62.760 61.300 -0.049 0.000 1.320 31 I CB -0.445 37.547 38.000 -0.014 0.000 1.021 31 I HN 0.213 nan 8.210 nan 0.000 0.415 32 K N 1.073 121.393 120.400 -0.133 0.000 2.052 32 K HA -0.267 4.055 4.320 0.003 0.000 0.215 32 K C 2.112 178.599 176.600 -0.188 0.000 1.053 32 K CA 2.123 58.323 56.287 -0.145 0.000 0.934 32 K CB -0.679 31.722 32.500 -0.164 0.000 0.717 32 K HN 0.395 nan 8.250 nan 0.000 0.450 33 A N 0.160 122.788 122.820 -0.319 0.000 1.869 33 A HA -0.230 4.091 4.320 0.003 0.000 0.218 33 A C 2.149 179.618 177.584 -0.192 0.000 1.203 33 A CA 2.218 54.032 52.037 -0.372 0.000 0.638 33 A CB -0.930 17.643 19.000 -0.711 0.000 0.831 33 A HN 0.267 nan 8.150 nan 0.000 0.450 34 L N -0.373 120.769 121.223 -0.135 0.000 2.017 34 L HA -0.168 4.174 4.340 0.003 0.000 0.208 34 L C 2.577 179.406 176.870 -0.068 0.000 1.073 34 L CA 1.728 56.525 54.840 -0.071 0.000 0.745 34 L CB -0.819 41.235 42.059 -0.008 0.000 0.894 34 L HN 0.258 nan 8.230 nan 0.000 0.432 35 V N -0.420 119.466 119.914 -0.047 0.000 2.392 35 V HA -0.322 3.800 4.120 0.003 0.000 0.249 35 V C 2.454 178.516 176.094 -0.055 0.000 1.059 35 V CA 2.011 64.298 62.300 -0.021 0.000 1.051 35 V CB -0.859 30.957 31.823 -0.012 0.000 0.658 35 V HN 0.609 nan 8.190 nan 0.000 0.455 36 E N 0.538 120.689 120.200 -0.083 0.000 2.007 36 E HA -0.226 4.126 4.350 0.003 0.000 0.194 36 E C 2.321 178.858 176.600 -0.105 0.000 0.999 36 E CA 1.883 58.231 56.400 -0.087 0.000 0.811 36 E CB -0.138 29.501 29.700 -0.102 0.000 0.762 36 E HN 0.420 nan 8.360 nan 0.000 0.450 37 I N 1.535 122.029 120.570 -0.126 0.000 2.151 37 I HA -0.327 3.844 4.170 0.003 0.000 0.243 37 I C 2.714 178.698 176.117 -0.222 0.000 1.080 37 I CA 1.102 62.301 61.300 -0.168 0.000 1.339 37 I CB -1.416 36.482 38.000 -0.169 0.000 1.039 37 I HN 0.431 nan 8.210 nan 0.000 0.409 38 C N 0.368 119.523 119.300 -0.242 0.000 2.419 38 C HA -0.106 4.355 4.460 0.003 0.000 0.283 38 C C 2.836 177.646 174.990 -0.300 0.000 1.373 38 C CA 1.070 59.845 59.018 -0.405 0.000 1.781 38 C CB -1.436 25.929 27.740 -0.626 0.000 1.886 38 C HN 0.537 nan 8.230 nan 0.000 0.520 39 T N 0.198 114.665 114.554 -0.144 0.000 2.942 39 T HA -0.135 4.217 4.350 0.003 0.000 0.265 39 T C 1.778 176.433 174.700 -0.075 0.000 1.062 39 T CA 1.216 63.280 62.100 -0.060 0.000 1.139 39 T CB -0.141 68.708 68.868 -0.031 0.000 0.883 39 T HN 0.709 nan 8.240 nan 0.000 0.468 40 E N 1.265 121.397 120.200 -0.113 0.000 2.021 40 E HA -0.032 4.320 4.350 0.003 0.000 0.189 40 E C 2.053 178.578 176.600 -0.126 0.000 0.980 40 E CA 0.645 56.979 56.400 -0.111 0.000 0.803 40 E CB -0.171 29.450 29.700 -0.133 0.000 0.766 40 E HN 0.398 nan 8.360 nan 0.000 0.449 41 L N 1.078 122.185 121.223 -0.193 0.000 2.349 41 L HA -0.172 4.170 4.340 0.003 0.000 0.220 41 L C 2.544 179.343 176.870 -0.118 0.000 1.130 41 L CA 1.094 55.816 54.840 -0.197 0.000 0.791 41 L CB -0.510 41.361 42.059 -0.312 0.000 0.918 41 L HN 0.243 nan 8.230 nan 0.000 0.444 42 E N 1.873 122.013 120.200 -0.100 0.000 2.016 42 E HA -0.226 4.126 4.350 0.003 0.000 0.190 42 E C 2.112 178.713 176.600 0.001 0.000 0.985 42 E CA 1.706 58.095 56.400 -0.018 0.000 0.802 42 E CB -0.132 29.589 29.700 0.035 0.000 0.762 42 E HN 0.463 nan 8.360 nan 0.000 0.448 43 K N 0.301 120.696 120.400 -0.008 0.000 2.209 43 K HA -0.144 4.178 4.320 0.003 0.000 0.204 43 K C 1.779 178.383 176.600 0.006 0.000 1.048 43 K CA 1.706 57.994 56.287 0.002 0.000 0.940 43 K CB -0.210 32.288 32.500 -0.003 0.000 0.729 43 K HN 0.174 nan 8.250 nan 0.000 0.451 44 E N 0.214 120.411 120.200 -0.006 0.000 2.427 44 E HA -0.006 4.346 4.350 0.003 0.000 0.196 44 E C 0.734 177.354 176.600 0.033 0.000 1.028 44 E CA 0.389 56.795 56.400 0.010 0.000 0.864 44 E CB 0.030 29.723 29.700 -0.011 0.000 0.813 44 E HN 0.668 nan 8.360 nan 0.000 0.514 45 G N 1.775 110.592 108.800 0.028 0.000 2.143 45 G HA2 -0.349 3.613 3.960 0.003 0.000 0.248 45 G HA3 -0.349 3.613 3.960 0.003 0.000 0.248 45 G C 0.764 175.703 174.900 0.065 0.000 0.991 45 G CA 0.738 45.867 45.100 0.047 0.000 0.689 45 G HN 0.258 nan 8.290 nan 0.000 0.522 46 K N -0.496 119.935 120.400 0.052 0.000 2.228 46 K HA 0.331 4.653 4.320 0.003 0.000 0.202 46 K C 1.579 178.227 176.600 0.080 0.000 1.051 46 K CA 1.313 57.657 56.287 0.095 0.000 0.960 46 K CB 0.199 32.756 32.500 0.095 0.000 0.743 46 K HN 0.826 nan 8.250 nan 0.000 0.458 47 I N -3.989 116.593 120.570 0.020 0.000 3.343 47 I HA 0.465 4.637 4.170 0.003 0.000 0.315 47 I C -1.185 174.982 176.117 0.084 0.000 1.153 47 I CA -1.029 60.290 61.300 0.032 0.000 0.952 47 I CB 2.521 40.471 38.000 -0.084 0.000 1.287 47 I HN -0.333 nan 8.210 nan 0.000 0.472 48 S N 0.676 116.459 115.700 0.138 0.000 2.533 48 S HA 0.377 4.848 4.470 0.003 0.000 0.271 48 S C -1.041 173.629 174.600 0.117 0.000 1.143 48 S CA -0.818 57.454 58.200 0.119 0.000 0.891 48 S CB 1.959 65.199 63.200 0.067 0.000 1.105 48 S HN 0.672 nan 8.310 nan 0.000 0.468 49 K N 2.288 122.707 120.400 0.031 0.000 2.295 49 K HA 0.507 4.829 4.320 0.003 0.000 0.270 49 K C -0.469 176.052 176.600 -0.131 0.000 1.011 49 K CA -0.300 55.884 56.287 -0.172 0.000 0.953 49 K CB 0.261 32.634 32.500 -0.212 0.000 0.956 49 K HN 0.680 nan 8.250 nan 0.000 0.477 50 I N -0.600 119.859 120.570 -0.185 0.000 2.934 50 I HA 0.548 4.720 4.170 0.003 0.000 0.306 50 I C 0.338 176.379 176.117 -0.128 0.000 1.110 50 I CA -1.291 59.936 61.300 -0.122 0.000 1.019 50 I CB 1.823 39.767 38.000 -0.093 0.000 1.227 50 I HN 0.644 nan 8.210 nan 0.000 0.434 51 G N 2.127 110.871 108.800 -0.094 0.000 2.611 51 G HA2 0.410 4.372 3.960 0.003 0.000 0.273 51 G HA3 0.410 4.372 3.960 0.003 0.000 0.273 51 G C -1.985 172.860 174.900 -0.091 0.000 1.305 51 G CA -0.951 44.096 45.100 -0.088 0.000 1.010 51 G HN 0.578 nan 8.290 nan 0.000 0.509 52 P HA -0.031 nan 4.420 nan 0.000 0.218 52 P C 1.766 179.016 177.300 -0.083 0.000 1.152 52 P CA 1.200 64.252 63.100 -0.079 0.000 0.826 52 P CB 0.119 31.779 31.700 -0.066 0.000 0.790 53 E N 0.142 120.294 120.200 -0.079 0.000 2.171 53 E HA -0.210 4.142 4.350 0.003 0.000 0.197 53 E C 0.744 177.270 176.600 -0.124 0.000 0.997 53 E CA 1.015 57.363 56.400 -0.087 0.000 0.810 53 E CB -1.818 27.840 29.700 -0.070 0.000 0.738 53 E HN 0.213 nan 8.360 nan 0.000 0.467 54 N N 3.118 121.744 118.700 -0.123 0.000 2.416 54 N HA -0.007 4.735 4.740 0.003 0.000 0.271 54 N C -1.488 173.888 175.510 -0.222 0.000 1.245 54 N CA -0.918 52.033 53.050 -0.164 0.000 0.940 54 N CB 0.940 39.373 38.487 -0.089 0.000 1.175 54 N HN 0.043 nan 8.380 nan 0.000 0.483 55 P HA -0.009 nan 4.420 nan 0.000 0.245 55 P C -0.537 176.560 177.300 -0.338 0.000 1.212 55 P CA 0.451 63.317 63.100 -0.390 0.000 0.774 55 P CB 0.112 31.535 31.700 -0.461 0.000 0.999 56 Y N 0.800 121.119 120.300 0.032 0.000 2.354 56 Y HA 0.561 5.113 4.550 0.003 0.000 0.322 56 Y C 1.001 176.944 175.900 0.072 0.000 1.253 56 Y CA -0.755 57.386 58.100 0.068 0.000 1.272 56 Y CB 0.449 38.968 38.460 0.097 0.000 1.255 56 Y HN -0.093 nan 8.280 nan 0.000 0.500 57 N N -1.288 117.582 118.700 0.284 0.000 3.127 57 N HA 0.613 5.355 4.740 0.003 0.000 0.239 57 N C -2.103 173.538 175.510 0.217 0.000 1.407 57 N CA -0.565 52.615 53.050 0.216 0.000 0.891 57 N CB 1.853 40.414 38.487 0.124 0.000 1.447 57 N HN 0.575 nan 8.380 nan 0.000 0.507 58 T N 1.722 116.388 114.554 0.186 0.000 3.395 58 T HA 0.410 4.762 4.350 0.003 0.000 0.330 58 T C -3.030 171.631 174.700 -0.065 0.000 1.076 58 T CA -0.650 61.514 62.100 0.107 0.000 1.070 58 T CB 2.093 71.084 68.868 0.206 0.000 1.119 58 T HN 0.405 nan 8.240 nan 0.000 0.462 59 P HA 0.204 nan 4.420 nan 0.000 0.265 59 P C -0.186 176.812 177.300 -0.503 0.000 1.187 59 P CA -0.151 62.564 63.100 -0.642 0.000 0.766 59 P CB 0.671 31.552 31.700 -1.365 0.000 0.820 60 V N 1.097 120.789 119.914 -0.369 0.000 3.158 60 V HA 0.930 5.052 4.120 0.003 0.000 0.315 60 V C -0.624 175.628 176.094 0.262 0.000 1.148 60 V CA -0.853 61.402 62.300 -0.075 0.000 1.042 60 V CB 1.714 33.454 31.823 -0.137 0.000 1.101 60 V HN 0.637 nan 8.190 nan 0.000 0.448 61 F N -1.567 118.380 119.950 -0.005 0.000 2.842 61 F HA 0.962 5.491 4.527 0.003 0.000 0.319 61 F C -0.578 175.305 175.800 0.138 0.000 1.159 61 F CA -0.800 57.283 58.000 0.138 0.000 0.902 61 F CB 0.393 39.590 39.000 0.327 0.000 1.311 61 F HN 1.021 nan 8.300 nan 0.000 0.453 62 A N 1.132 124.136 122.820 0.306 0.000 2.309 62 A HA 0.957 5.279 4.320 0.003 0.000 0.317 62 A C -1.375 176.432 177.584 0.371 0.000 1.134 62 A CA -0.998 51.204 52.037 0.275 0.000 0.866 62 A CB 1.629 20.876 19.000 0.413 0.000 1.329 62 A HN 1.321 nan 8.150 nan 0.000 0.477 63 I N -0.352 120.390 120.570 0.287 0.000 2.785 63 I HA 0.242 4.414 4.170 0.003 0.000 0.293 63 I C -0.888 175.086 176.117 -0.238 0.000 1.446 63 I CA -0.778 60.567 61.300 0.074 0.000 1.028 63 I CB 1.787 39.831 38.000 0.073 0.000 1.349 63 I HN 0.616 nan 8.210 nan 0.000 0.438 64 K N 5.436 125.521 120.400 -0.525 0.000 2.494 64 K HA 0.115 4.437 4.320 0.003 0.000 0.273 64 K C -0.134 176.231 176.600 -0.393 0.000 0.970 64 K CA 0.090 55.935 56.287 -0.738 0.000 0.963 64 K CB 0.620 32.790 32.500 -0.550 0.000 0.913 64 K HN 0.549 nan 8.250 nan 0.000 0.502 65 K N 1.317 121.499 120.400 -0.363 0.000 2.762 65 K HA 0.106 4.427 4.320 0.003 0.000 0.292 65 K C 1.391 177.896 176.600 -0.157 0.000 1.008 65 K CA -0.738 55.429 56.287 -0.200 0.000 1.142 65 K CB 0.189 32.601 32.500 -0.147 0.000 1.490 65 K HN 0.164 nan 8.250 nan 0.000 0.581 66 K N 1.172 121.508 120.400 -0.106 0.000 2.026 66 K HA -0.096 4.226 4.320 0.003 0.000 0.208 66 K C 1.288 177.841 176.600 -0.078 0.000 1.048 66 K CA 1.864 58.103 56.287 -0.080 0.000 0.929 66 K CB -0.464 32.008 32.500 -0.048 0.000 0.713 66 K HN 0.347 nan 8.250 nan 0.000 0.439 67 N N -0.149 118.507 118.700 -0.073 0.000 2.235 67 N HA 0.057 4.799 4.740 0.003 0.000 0.209 67 N C -0.349 175.108 175.510 -0.089 0.000 1.122 67 N CA 0.127 53.140 53.050 -0.062 0.000 0.845 67 N CB 0.585 39.052 38.487 -0.033 0.000 1.004 67 N HN -0.050 nan 8.380 nan 0.000 0.499 68 S N -1.548 114.061 115.700 -0.151 0.000 3.179 68 S HA -0.222 4.250 4.470 0.003 0.000 0.318 68 S C 1.332 175.837 174.600 -0.159 0.000 1.261 68 S CA 1.537 59.600 58.200 -0.229 0.000 1.003 68 S CB -1.584 61.505 63.200 -0.185 0.000 1.094 68 S HN 0.490 nan 8.310 nan 0.000 0.661 69 T N -0.270 114.233 114.554 -0.085 0.000 3.067 69 T HA 0.166 4.518 4.350 0.003 0.000 0.261 69 T C 0.926 175.660 174.700 0.057 0.000 1.110 69 T CA 0.855 62.954 62.100 -0.003 0.000 1.113 69 T CB 0.159 69.030 68.868 0.004 0.000 0.917 69 T HN 0.491 nan 8.240 nan 0.000 0.499 70 R N -1.492 119.008 120.500 0.001 0.000 3.041 70 R HA 0.544 4.885 4.340 0.003 0.000 0.254 70 R C -2.093 174.221 176.300 0.022 0.000 1.244 70 R CA -0.822 55.374 56.100 0.161 0.000 1.023 70 R CB 1.295 31.646 30.300 0.085 0.000 1.332 70 R HN 0.112 nan 8.270 nan 0.000 0.463 71 W N 0.580 121.858 121.300 -0.035 0.000 2.998 71 W HA 0.492 5.154 4.660 0.003 0.000 0.335 71 W C -0.850 175.639 176.519 -0.050 0.000 1.110 71 W CA -0.532 56.793 57.345 -0.035 0.000 1.230 71 W CB 1.344 30.787 29.460 -0.027 0.000 1.405 71 W HN 0.308 nan 8.180 nan 0.000 0.493 72 R N 3.778 124.351 120.500 0.121 0.000 2.229 72 R HA 0.370 4.712 4.340 0.003 0.000 0.332 72 R C -0.067 176.255 176.300 0.037 0.000 0.989 72 R CA -0.679 55.457 56.100 0.060 0.000 0.842 72 R CB 0.928 31.227 30.300 -0.001 0.000 1.119 72 R HN 0.575 nan 8.270 nan 0.000 0.456 73 K N 5.712 126.136 120.400 0.041 0.000 2.412 73 K HA 0.130 4.452 4.320 0.003 0.000 0.281 73 K C -0.934 175.597 176.600 -0.114 0.000 1.027 73 K CA -0.021 56.249 56.287 -0.029 0.000 0.989 73 K CB 0.535 33.029 32.500 -0.010 0.000 0.935 73 K HN 0.549 nan 8.250 nan 0.000 0.475 74 L N 3.687 124.676 121.223 -0.390 0.000 2.323 74 L HA 0.578 4.920 4.340 0.003 0.000 0.265 74 L C -0.769 175.732 176.870 -0.615 0.000 1.012 74 L CA -1.422 53.074 54.840 -0.572 0.000 0.820 74 L CB 2.150 43.627 42.059 -0.970 0.000 1.334 74 L HN 0.399 nan 8.230 nan 0.000 0.427 75 V N -0.364 119.260 119.914 -0.482 0.000 2.823 75 V HA 0.254 4.376 4.120 0.003 0.000 0.312 75 V C -0.907 175.036 176.094 -0.251 0.000 1.072 75 V CA -0.520 61.457 62.300 -0.538 0.000 0.937 75 V CB 2.249 33.380 31.823 -1.153 0.000 1.013 75 V HN 0.684 nan 8.190 nan 0.000 0.430 76 D N 1.958 122.316 120.400 -0.070 0.000 2.781 76 D HA 0.291 4.933 4.640 0.003 0.000 0.254 76 D C 0.360 176.750 176.300 0.149 0.000 1.213 76 D CA -0.331 53.783 54.000 0.190 0.000 0.994 76 D CB -0.124 40.902 40.800 0.378 0.000 1.019 76 D HN 0.324 nan 8.370 nan 0.000 0.514 77 F N 0.729 120.758 119.950 0.131 0.000 2.733 77 F HA 0.165 4.694 4.527 0.003 0.000 0.301 77 F C 2.083 177.972 175.800 0.149 0.000 1.240 77 F CA 0.061 58.129 58.000 0.113 0.000 1.432 77 F CB -0.338 38.724 39.000 0.103 0.000 1.089 77 F HN 0.212 nan 8.300 nan 0.000 0.533 78 R N -0.007 120.682 120.500 0.315 0.000 2.139 78 R HA -0.222 4.120 4.340 0.003 0.000 0.243 78 R C 2.023 178.445 176.300 0.202 0.000 1.145 78 R CA 1.516 57.756 56.100 0.233 0.000 0.976 78 R CB -0.122 30.293 30.300 0.193 0.000 0.866 78 R HN 0.157 nan 8.270 nan 0.000 0.449 79 E N 0.364 120.689 120.200 0.209 0.000 2.216 79 E HA -0.100 4.252 4.350 0.003 0.000 0.192 79 E C 1.584 178.270 176.600 0.144 0.000 0.988 79 E CA 0.457 56.953 56.400 0.160 0.000 0.834 79 E CB -0.001 29.789 29.700 0.151 0.000 0.772 79 E HN 0.126 nan 8.360 nan 0.000 0.479 80 L N 0.728 122.061 121.223 0.183 0.000 2.044 80 L HA -0.037 4.305 4.340 0.003 0.000 0.205 80 L C 1.490 178.463 176.870 0.171 0.000 1.075 80 L CA 1.626 56.523 54.840 0.095 0.000 0.747 80 L CB -0.686 41.333 42.059 -0.065 0.000 0.903 80 L HN 0.091 nan 8.230 nan 0.000 0.435 81 N N 0.347 119.201 118.700 0.257 0.000 2.137 81 N HA -0.234 4.508 4.740 0.003 0.000 0.190 81 N C 1.632 177.240 175.510 0.163 0.000 1.017 81 N CA 1.626 54.833 53.050 0.262 0.000 0.859 81 N CB -0.268 38.352 38.487 0.221 0.000 1.002 81 N HN 0.505 nan 8.380 nan 0.000 0.428 82 K N 0.680 121.155 120.400 0.125 0.000 2.288 82 K HA 0.009 4.331 4.320 0.003 0.000 0.201 82 K C 1.354 177.994 176.600 0.067 0.000 1.048 82 K CA 0.673 57.010 56.287 0.084 0.000 0.956 82 K CB 0.088 32.633 32.500 0.074 0.000 0.746 82 K HN 0.188 nan 8.250 nan 0.000 0.461 83 R N 0.088 120.629 120.500 0.068 0.000 2.393 83 R HA 0.115 4.457 4.340 0.003 0.000 0.244 83 R C -0.053 176.276 176.300 0.049 0.000 0.920 83 R CA 0.087 56.203 56.100 0.027 0.000 1.076 83 R CB 0.807 31.092 30.300 -0.025 0.000 1.119 83 R HN -0.107 nan 8.270 nan 0.000 0.524 84 T N 1.888 116.516 114.554 0.124 0.000 2.859 84 T HA 0.120 4.472 4.350 0.003 0.000 0.281 84 T C -0.332 174.417 174.700 0.081 0.000 1.005 84 T CA -0.758 61.450 62.100 0.181 0.000 1.025 84 T CB 1.576 70.707 68.868 0.438 0.000 0.977 84 T HN 0.236 nan 8.240 nan 0.000 0.458 85 Q N 2.105 121.891 119.800 -0.023 0.000 2.394 85 Q HA 0.043 4.385 4.340 0.003 0.000 0.303 85 Q C -0.935 174.931 176.000 -0.223 0.000 1.117 85 Q CA 0.048 55.753 55.803 -0.164 0.000 0.966 85 Q CB 0.076 28.628 28.738 -0.311 0.000 1.275 85 Q HN 0.466 nan 8.270 nan 0.000 0.429 86 D N 0.941 121.213 120.400 -0.212 0.000 2.329 86 D HA 0.430 5.072 4.640 0.003 0.000 0.246 86 D C -0.996 175.104 176.300 -0.332 0.000 1.111 86 D CA -0.055 53.870 54.000 -0.124 0.000 0.941 86 D CB 0.432 41.209 40.800 -0.039 0.000 1.169 86 D HN 0.369 nan 8.370 nan 0.000 0.441 87 F N -0.043 119.842 119.950 -0.109 0.000 2.577 87 F HA 0.346 4.875 4.527 0.003 0.000 0.318 87 F C -0.440 175.356 175.800 -0.006 0.000 1.065 87 F CA -1.231 56.713 58.000 -0.092 0.000 0.929 87 F CB 1.368 40.240 39.000 -0.214 0.000 1.237 87 F HN 0.278 nan 8.300 nan 0.000 0.468 88 W N 4.024 125.351 121.300 0.045 0.000 2.335 88 W HA 0.316 4.978 4.660 0.003 0.000 0.307 88 W C -0.691 175.831 176.519 0.004 0.000 1.117 88 W CA -0.663 56.684 57.345 0.004 0.000 1.228 88 W CB 1.081 30.527 29.460 -0.023 0.000 1.240 88 W HN 0.511 nan 8.180 nan 0.000 0.468 89 E N 3.652 123.511 120.200 -0.568 0.000 2.384 89 E HA -0.047 4.305 4.350 0.003 0.000 0.266 89 E C 0.517 176.958 176.600 -0.265 0.000 1.012 89 E CA -0.013 56.161 56.400 -0.376 0.000 0.901 89 E CB 2.455 31.917 29.700 -0.398 0.000 0.967 89 E HN 0.454 nan 8.360 nan 0.000 0.435 90 V N 2.784 122.645 119.914 -0.089 0.000 3.647 90 V HA -0.024 4.098 4.120 0.003 0.000 0.279 90 V C 0.303 176.370 176.094 -0.045 0.000 1.314 90 V CA 0.431 62.733 62.300 0.003 0.000 1.125 90 V CB 0.231 32.068 31.823 0.023 0.000 0.907 90 V HN 0.405 nan 8.190 nan 0.000 0.434 91 Q N 0.741 120.478 119.800 -0.105 0.000 2.389 91 Q HA 0.227 4.569 4.340 0.003 0.000 0.244 91 Q C 0.418 176.375 176.000 -0.071 0.000 1.056 91 Q CA -0.011 55.728 55.803 -0.106 0.000 0.908 91 Q CB 1.568 30.209 28.738 -0.161 0.000 1.273 91 Q HN 0.400 nan 8.270 nan 0.000 0.471 92 L N 1.499 122.706 121.223 -0.026 0.000 2.307 92 L HA 0.251 4.593 4.340 0.003 0.000 0.211 92 L C 1.126 178.002 176.870 0.010 0.000 1.099 92 L CA 0.928 55.764 54.840 -0.006 0.000 0.816 92 L CB 0.020 42.091 42.059 0.020 0.000 0.952 92 L HN 0.632 nan 8.230 nan 0.000 0.455 93 G N -1.721 107.102 108.800 0.038 0.000 2.554 93 G HA2 0.525 4.486 3.960 0.003 0.000 0.306 93 G HA3 0.525 4.486 3.960 0.003 0.000 0.306 93 G C -1.671 173.306 174.900 0.129 0.000 1.320 93 G CA -0.570 44.566 45.100 0.059 0.000 0.800 93 G HN -0.151 nan 8.290 nan 0.000 0.481 94 I N 1.385 122.013 120.570 0.096 0.000 2.465 94 I HA 0.366 4.538 4.170 0.003 0.000 0.291 94 I C -2.082 174.046 176.117 0.019 0.000 1.014 94 I CA -1.762 59.584 61.300 0.078 0.000 1.093 94 I CB 2.328 40.313 38.000 -0.024 0.000 1.267 94 I HN 0.207 nan 8.210 nan 0.000 0.431 95 P HA 0.057 nan 4.420 nan 0.000 0.270 95 P C -0.978 176.283 177.300 -0.065 0.000 1.221 95 P CA 0.167 63.336 63.100 0.115 0.000 0.788 95 P CB 0.319 32.206 31.700 0.311 0.000 0.904 96 H N 1.041 120.014 119.070 -0.160 0.000 2.947 96 H HA 0.165 4.723 4.556 0.003 0.000 0.354 96 H C -2.179 172.874 175.328 -0.459 0.000 1.085 96 H CA -2.004 53.817 56.048 -0.380 0.000 1.253 96 H CB 1.987 31.541 29.762 -0.347 0.000 1.757 96 H HN 0.187 nan 8.280 nan 0.000 0.523 97 P HA -0.160 nan 4.420 nan 0.000 0.216 97 P C 1.017 178.031 177.300 -0.475 0.000 1.150 97 P CA 1.788 64.464 63.100 -0.706 0.000 0.843 97 P CB 0.045 30.756 31.700 -1.647 0.000 0.787 98 A N -0.195 122.433 122.820 -0.320 0.000 2.178 98 A HA 0.053 4.375 4.320 0.003 0.000 0.218 98 A C 2.288 179.977 177.584 0.175 0.000 1.157 98 A CA 1.503 53.588 52.037 0.080 0.000 0.689 98 A CB -1.457 17.623 19.000 0.133 0.000 0.787 98 A HN 0.368 nan 8.150 nan 0.000 0.465 99 G N -1.310 107.425 108.800 -0.108 0.000 3.126 99 G HA2 0.404 4.366 3.960 0.003 0.000 0.224 99 G HA3 0.404 4.366 3.960 0.003 0.000 0.224 99 G C 0.339 175.279 174.900 0.067 0.000 1.142 99 G CA -0.306 44.695 45.100 -0.164 0.000 0.759 99 G HN 0.351 nan 8.290 nan 0.000 0.550 100 L N 0.911 122.152 121.223 0.030 0.000 2.350 100 L HA 0.412 4.754 4.340 0.003 0.000 0.275 100 L C 0.115 177.027 176.870 0.070 0.000 1.099 100 L CA -0.440 54.344 54.840 -0.093 0.000 0.808 100 L CB 1.552 43.363 42.059 -0.413 0.000 1.149 100 L HN 0.010 nan 8.230 nan 0.000 0.442 101 K N 2.555 122.954 120.400 -0.002 0.000 2.139 101 K HA 0.357 4.679 4.320 0.003 0.000 0.243 101 K C -0.677 175.840 176.600 -0.138 0.000 0.983 101 K CA -1.026 55.268 56.287 0.012 0.000 0.890 101 K CB 1.201 33.730 32.500 0.048 0.000 1.090 101 K HN 0.344 nan 8.250 nan 0.000 0.445 102 K N 1.868 122.213 120.400 -0.092 0.000 2.237 102 K HA 0.279 4.601 4.320 0.003 0.000 0.270 102 K C -0.532 176.024 176.600 -0.073 0.000 1.015 102 K CA -0.354 55.861 56.287 -0.120 0.000 0.949 102 K CB 0.593 33.084 32.500 -0.015 0.000 0.976 102 K HN 0.313 nan 8.250 nan 0.000 0.472 103 K N 2.308 122.658 120.400 -0.083 0.000 2.513 103 K HA 0.179 4.501 4.320 0.003 0.000 0.251 103 K C 0.391 176.953 176.600 -0.064 0.000 0.939 103 K CA -0.626 55.626 56.287 -0.058 0.000 0.793 103 K CB 2.269 34.731 32.500 -0.064 0.000 1.241 103 K HN 0.625 nan 8.250 nan 0.000 0.431 104 K N 0.751 121.125 120.400 -0.044 0.000 2.089 104 K HA -0.065 4.257 4.320 0.003 0.000 0.210 104 K C 0.102 176.639 176.600 -0.104 0.000 1.048 104 K CA 1.468 57.728 56.287 -0.046 0.000 0.926 104 K CB 0.206 32.691 32.500 -0.026 0.000 0.714 104 K HN 0.468 nan 8.250 nan 0.000 0.448 105 S N -0.595 114.980 115.700 -0.208 0.000 2.542 105 S HA 0.542 5.014 4.470 0.003 0.000 0.293 105 S C -1.258 172.973 174.600 -0.615 0.000 1.089 105 S CA -0.996 56.909 58.200 -0.492 0.000 0.961 105 S CB 2.635 65.326 63.200 -0.849 0.000 1.062 105 S HN -0.026 nan 8.310 nan 0.000 0.483 106 V N 1.709 121.320 119.914 -0.505 0.000 3.087 106 V HA 0.862 4.983 4.120 0.003 0.000 0.306 106 V C -0.533 175.422 176.094 -0.231 0.000 1.187 106 V CA -0.824 61.212 62.300 -0.441 0.000 0.999 106 V CB 2.306 33.763 31.823 -0.610 0.000 1.049 106 V HN 1.082 nan 8.190 nan 0.000 0.431 107 T N -0.471 113.843 114.554 -0.401 0.000 2.840 107 T HA 0.795 5.147 4.350 0.003 0.000 0.317 107 T C -1.099 173.360 174.700 -0.401 0.000 1.401 107 T CA -0.634 61.357 62.100 -0.182 0.000 1.028 107 T CB 1.744 70.666 68.868 0.091 0.000 1.317 107 T HN 1.739 nan 8.240 nan 0.000 0.495 108 V N -0.086 119.723 119.914 -0.174 0.000 2.668 108 V HA 0.870 4.992 4.120 0.003 0.000 0.304 108 V C -1.956 174.159 176.094 0.035 0.000 1.071 108 V CA -0.944 61.271 62.300 -0.141 0.000 0.894 108 V CB 1.055 32.728 31.823 -0.250 0.000 1.008 108 V HN 0.924 nan 8.190 nan 0.000 0.425 109 L N 3.806 125.067 121.223 0.063 0.000 2.301 109 L HA 0.813 5.155 4.340 0.003 0.000 0.264 109 L C -0.171 176.779 176.870 0.133 0.000 1.016 109 L CA -0.184 54.722 54.840 0.110 0.000 0.821 109 L CB 1.670 43.776 42.059 0.079 0.000 1.346 109 L HN 0.925 nan 8.230 nan 0.000 0.429 110 D N -0.559 119.929 120.400 0.146 0.000 2.581 110 D HA 0.526 5.168 4.640 0.003 0.000 0.232 110 D C -1.697 174.694 176.300 0.152 0.000 1.143 110 D CA -0.302 53.785 54.000 0.147 0.000 0.881 110 D CB 2.971 43.855 40.800 0.141 0.000 1.500 110 D HN 0.224 nan 8.370 nan 0.000 0.458 111 V N 1.723 121.731 119.914 0.157 0.000 2.347 111 V HA 0.431 4.552 4.120 0.003 0.000 0.280 111 V C 1.101 177.289 176.094 0.157 0.000 1.021 111 V CA -0.769 61.645 62.300 0.189 0.000 0.847 111 V CB 1.060 33.036 31.823 0.255 0.000 0.990 111 V HN 0.635 nan 8.190 nan 0.000 0.444 112 G N 3.039 111.935 108.800 0.160 0.000 2.254 112 G HA2 0.246 4.208 3.960 0.003 0.000 0.253 112 G HA3 0.246 4.208 3.960 0.003 0.000 0.253 112 G C 0.072 175.034 174.900 0.104 0.000 1.246 112 G CA -0.051 45.098 45.100 0.081 0.000 0.946 112 G HN 0.877 nan 8.290 nan 0.000 0.474 113 D N 0.688 121.153 120.400 0.109 0.000 2.803 113 D HA -0.202 4.440 4.640 0.003 0.000 0.233 113 D C 1.423 177.904 176.300 0.302 0.000 1.182 113 D CA 0.969 55.119 54.000 0.250 0.000 0.726 113 D CB -1.047 39.872 40.800 0.198 0.000 0.987 113 D HN 0.656 nan 8.370 nan 0.000 0.412 114 A N 0.558 123.481 122.820 0.173 0.000 1.832 114 A HA -0.212 4.110 4.320 0.003 0.000 0.214 114 A C 1.795 179.600 177.584 0.367 0.000 1.200 114 A CA 1.161 53.333 52.037 0.226 0.000 0.610 114 A CB -0.581 18.377 19.000 -0.070 0.000 0.842 114 A HN 0.400 nan 8.150 nan 0.000 0.444 115 Y N -0.627 119.581 120.300 -0.153 0.000 2.096 115 Y HA -0.266 4.285 4.550 0.003 0.000 0.276 115 Y C 2.082 177.972 175.900 -0.017 0.000 1.209 115 Y CA 1.235 59.249 58.100 -0.143 0.000 1.137 115 Y CB -1.409 36.787 38.460 -0.441 0.000 0.956 115 Y HN 0.349 nan 8.280 nan 0.000 0.506 116 F N -0.969 119.164 119.950 0.305 0.000 2.771 116 F HA -0.038 4.491 4.527 0.003 0.000 0.299 116 F C 1.851 177.775 175.800 0.205 0.000 1.177 116 F CA 0.837 58.975 58.000 0.230 0.000 1.450 116 F CB -0.311 38.777 39.000 0.147 0.000 1.114 116 F HN -0.152 nan 8.300 nan 0.000 0.587 117 S N -1.019 114.903 115.700 0.369 0.000 2.578 117 S HA 0.238 4.710 4.470 0.003 0.000 0.231 117 S C 0.209 174.958 174.600 0.248 0.000 0.994 117 S CA -0.077 58.303 58.200 0.299 0.000 0.956 117 S CB 0.447 63.830 63.200 0.303 0.000 0.870 117 S HN -0.115 nan 8.310 nan 0.000 0.494 118 V N 5.050 125.108 119.914 0.241 0.000 2.378 118 V HA 0.359 4.481 4.120 0.003 0.000 0.288 118 V C -2.411 173.777 176.094 0.157 0.000 1.016 118 V CA -2.331 60.069 62.300 0.168 0.000 0.840 118 V CB 1.499 33.410 31.823 0.146 0.000 0.994 118 V HN 0.110 nan 8.190 nan 0.000 0.431 119 P HA -0.005 nan 4.420 nan 0.000 0.264 119 P C -0.653 176.727 177.300 0.134 0.000 1.183 119 P CA -0.096 63.088 63.100 0.141 0.000 0.763 119 P CB 1.106 32.882 31.700 0.127 0.000 0.807 120 L N 3.472 124.782 121.223 0.144 0.000 2.289 120 L HA 0.319 4.660 4.340 0.003 0.000 0.285 120 L C 0.367 177.321 176.870 0.139 0.000 1.049 120 L CA -0.495 54.430 54.840 0.142 0.000 0.804 120 L CB 0.298 42.437 42.059 0.133 0.000 1.195 120 L HN 0.335 nan 8.230 nan 0.000 0.428 121 D N 3.629 124.120 120.400 0.151 0.000 2.730 121 D HA -0.176 4.466 4.640 0.003 0.000 0.225 121 D C 0.809 177.199 176.300 0.149 0.000 1.107 121 D CA 0.893 54.982 54.000 0.147 0.000 0.837 121 D CB 0.779 41.675 40.800 0.161 0.000 1.171 121 D HN 0.861 nan 8.370 nan 0.000 0.498 122 E N 2.625 122.894 120.200 0.115 0.000 2.002 122 E HA -0.240 4.111 4.350 0.003 0.000 0.205 122 E C 1.117 177.767 176.600 0.083 0.000 1.020 122 E CA 1.623 58.077 56.400 0.090 0.000 0.856 122 E CB 0.082 29.825 29.700 0.071 0.000 0.788 122 E HN 0.562 nan 8.360 nan 0.000 0.477 123 D N -0.303 120.153 120.400 0.093 0.000 2.280 123 D HA -0.189 4.453 4.640 0.003 0.000 0.206 123 D C 1.604 177.967 176.300 0.105 0.000 0.988 123 D CA 0.735 54.784 54.000 0.082 0.000 0.886 123 D CB -0.259 40.607 40.800 0.111 0.000 0.914 123 D HN 0.201 nan 8.370 nan 0.000 0.473 124 F N 1.583 121.538 119.950 0.009 0.000 2.456 124 F HA 0.043 4.572 4.527 0.003 0.000 0.298 124 F C 2.112 177.850 175.800 -0.104 0.000 1.104 124 F CA 0.433 58.451 58.000 0.030 0.000 1.435 124 F CB 0.020 39.028 39.000 0.014 0.000 1.078 124 F HN -0.233 nan 8.300 nan 0.000 0.546 125 R N 0.609 121.049 120.500 -0.099 0.000 2.133 125 R HA -0.239 4.103 4.340 0.003 0.000 0.247 125 R C 2.066 178.196 176.300 -0.283 0.000 1.151 125 R CA 1.930 57.940 56.100 -0.151 0.000 0.971 125 R CB -0.392 29.899 30.300 -0.015 0.000 0.866 125 R HN 0.303 nan 8.270 nan 0.000 0.447 126 K N -0.023 120.113 120.400 -0.439 0.000 2.032 126 K HA -0.245 4.077 4.320 0.003 0.000 0.218 126 K C 1.924 178.253 176.600 -0.451 0.000 1.054 126 K CA 2.268 58.257 56.287 -0.497 0.000 0.941 126 K CB -0.542 31.464 32.500 -0.822 0.000 0.720 126 K HN 0.279 nan 8.250 nan 0.000 0.449 127 Y N 1.175 121.217 120.300 -0.430 0.000 2.497 127 Y HA -0.115 4.437 4.550 0.004 0.000 0.292 127 Y C 2.397 178.071 175.900 -0.376 0.000 1.137 127 Y CA 1.177 58.932 58.100 -0.574 0.000 1.285 127 Y CB -1.220 36.664 38.460 -0.959 0.000 0.991 127 Y HN 0.214 nan 8.280 nan 0.000 0.556 128 T N -1.856 112.553 114.554 -0.242 0.000 3.284 128 T HA 0.423 4.775 4.350 0.003 0.000 0.252 128 T C 0.781 175.766 174.700 0.475 0.000 1.144 128 T CA 0.045 62.180 62.100 0.059 0.000 1.021 128 T CB -0.793 68.097 68.868 0.036 0.000 0.984 128 T HN 0.260 nan 8.240 nan 0.000 0.545 129 A N 1.660 124.681 122.820 0.334 0.000 2.440 129 A HA 0.591 4.913 4.320 0.003 0.000 0.251 129 A C -0.015 177.854 177.584 0.475 0.000 1.089 129 A CA -0.689 51.564 52.037 0.359 0.000 0.779 129 A CB -0.234 18.885 19.000 0.197 0.000 1.022 129 A HN 0.685 nan 8.150 nan 0.000 0.492 130 F N -0.591 119.469 119.950 0.184 0.000 2.790 130 F HA 0.886 5.415 4.527 0.003 0.000 0.337 130 F C -0.341 175.515 175.800 0.094 0.000 1.163 130 F CA -1.170 56.902 58.000 0.120 0.000 0.997 130 F CB 1.109 40.171 39.000 0.105 0.000 1.437 130 F HN 0.317 nan 8.300 nan 0.000 0.512 131 T N 2.639 117.281 114.554 0.147 0.000 2.991 131 T HA 0.510 4.862 4.350 0.003 0.000 0.303 131 T C -1.202 173.561 174.700 0.105 0.000 1.015 131 T CA -0.337 61.757 62.100 -0.010 0.000 1.007 131 T CB 1.315 70.169 68.868 -0.023 0.000 1.034 131 T HN 0.469 nan 8.240 nan 0.000 0.446 132 I N 6.167 126.793 120.570 0.093 0.000 2.315 132 I HA 0.326 4.498 4.170 0.003 0.000 0.291 132 I C -1.851 174.303 176.117 0.061 0.000 1.006 132 I CA -2.953 58.433 61.300 0.144 0.000 1.265 132 I CB 1.123 39.268 38.000 0.241 0.000 1.387 132 I HN 0.345 nan 8.210 nan 0.000 0.475 133 P HA 0.124 nan 4.420 nan 0.000 0.272 133 P C -0.285 177.027 177.300 0.020 0.000 1.230 133 P CA -0.283 62.833 63.100 0.025 0.000 0.788 133 P CB 0.749 32.468 31.700 0.031 0.000 0.949 134 S N 1.253 116.956 115.700 0.006 0.000 2.585 134 S HA 0.092 4.563 4.470 0.003 0.000 0.273 134 S C 1.766 176.368 174.600 0.003 0.000 1.339 134 S CA -0.463 57.737 58.200 0.000 0.000 1.028 134 S CB -0.025 63.171 63.200 -0.007 0.000 0.906 134 S HN 0.293 nan 8.310 nan 0.000 0.528 135 I N 1.991 122.560 120.570 -0.003 0.000 2.399 135 I HA -0.217 3.955 4.170 0.003 0.000 0.254 135 I C 1.800 177.915 176.117 -0.002 0.000 1.146 135 I CA 1.482 62.779 61.300 -0.006 0.000 1.412 135 I CB -0.913 37.080 38.000 -0.012 0.000 1.076 135 I HN 0.798 nan 8.210 nan 0.000 0.432 136 N N -1.719 116.980 118.700 -0.001 0.000 2.171 136 N HA 0.004 4.746 4.740 0.003 0.000 0.212 136 N C 0.601 176.114 175.510 0.004 0.000 1.184 136 N CA 0.007 53.058 53.050 0.001 0.000 0.888 136 N CB -0.072 38.414 38.487 -0.002 0.000 1.038 136 N HN 0.165 nan 8.380 nan 0.000 0.517 137 N N 0.321 119.024 118.700 0.005 0.000 2.776 137 N HA -0.199 4.543 4.740 0.003 0.000 0.249 137 N C -0.126 175.386 175.510 0.003 0.000 1.111 137 N CA 1.041 54.096 53.050 0.007 0.000 0.711 137 N CB -0.610 37.886 38.487 0.016 0.000 1.065 137 N HN 0.707 nan 8.380 nan 0.000 0.556 138 E N -0.794 119.405 120.200 -0.002 0.000 2.028 138 E HA -0.013 4.339 4.350 0.003 0.000 0.190 138 E C 1.177 177.773 176.600 -0.008 0.000 0.984 138 E CA 1.682 58.079 56.400 -0.004 0.000 0.800 138 E CB -0.236 29.460 29.700 -0.007 0.000 0.758 138 E HN 0.596 nan 8.360 nan 0.000 0.448 139 T N -2.488 112.058 114.554 -0.013 0.000 2.906 139 T HA 0.554 4.906 4.350 0.003 0.000 0.295 139 T C -2.873 171.813 174.700 -0.024 0.000 1.075 139 T CA -2.743 59.346 62.100 -0.018 0.000 1.005 139 T CB 1.519 70.373 68.868 -0.023 0.000 1.136 139 T HN -0.278 nan 8.240 nan 0.000 0.498 140 P HA 0.201 nan 4.420 nan 0.000 0.261 140 P C 0.829 178.097 177.300 -0.053 0.000 1.173 140 P CA 0.361 63.437 63.100 -0.039 0.000 0.760 140 P CB 0.075 31.746 31.700 -0.048 0.000 0.783 141 G N 3.330 112.099 108.800 -0.051 0.000 2.529 141 G HA2 0.235 4.197 3.960 0.003 0.000 0.234 141 G HA3 0.235 4.197 3.960 0.003 0.000 0.234 141 G C -0.327 174.497 174.900 -0.128 0.000 1.527 141 G CA -0.347 44.716 45.100 -0.062 0.000 1.062 141 G HN 0.407 nan 8.290 nan 0.000 0.558 142 I N 0.428 120.892 120.570 -0.178 0.000 2.336 142 I HA 0.355 4.527 4.170 0.003 0.000 0.292 142 I C 0.447 176.243 176.117 -0.535 0.000 0.991 142 I CA -0.475 60.582 61.300 -0.405 0.000 1.227 142 I CB 1.375 39.005 38.000 -0.617 0.000 1.366 142 I HN 0.330 nan 8.210 nan 0.000 0.466 143 R N 5.320 125.514 120.500 -0.510 0.000 2.234 143 R HA 0.407 4.749 4.340 0.003 0.000 0.324 143 R C -1.313 174.606 176.300 -0.635 0.000 1.054 143 R CA -0.259 55.566 56.100 -0.459 0.000 0.912 143 R CB 0.773 30.912 30.300 -0.267 0.000 1.030 143 R HN 0.374 nan 8.270 nan 0.000 0.455 144 Y N 0.813 120.681 120.300 -0.720 0.000 2.587 144 Y HA 0.285 4.837 4.550 0.003 0.000 0.337 144 Y C 0.017 175.661 175.900 -0.426 0.000 1.065 144 Y CA -0.659 57.038 58.100 -0.672 0.000 1.126 144 Y CB 1.821 39.696 38.460 -0.975 0.000 1.279 144 Y HN 0.383 nan 8.280 nan 0.000 0.489 145 Q N 1.791 121.685 119.800 0.155 0.000 2.295 145 Q HA 0.304 4.646 4.340 0.003 0.000 0.259 145 Q C -1.894 174.327 176.000 0.369 0.000 0.966 145 Q CA -0.712 55.268 55.803 0.295 0.000 0.763 145 Q CB 0.995 29.809 28.738 0.127 0.000 1.283 145 Q HN 0.750 nan 8.270 nan 0.000 0.445 146 Y N 2.622 123.128 120.300 0.344 0.000 2.788 146 Y HA -0.087 4.465 4.550 0.003 0.000 0.341 146 Y C 1.014 177.003 175.900 0.149 0.000 1.258 146 Y CA 1.180 59.428 58.100 0.247 0.000 1.503 146 Y CB 0.532 39.119 38.460 0.212 0.000 1.325 146 Y HN 0.708 nan 8.280 nan 0.000 0.614 147 N N 0.381 119.264 118.700 0.304 0.000 2.159 147 N HA 0.146 4.888 4.740 0.003 0.000 0.217 147 N C -0.995 174.649 175.510 0.223 0.000 1.223 147 N CA 0.161 53.335 53.050 0.207 0.000 0.896 147 N CB 1.060 39.639 38.487 0.154 0.000 1.064 147 N HN 0.337 nan 8.380 nan 0.000 0.518 148 V N 0.170 120.270 119.914 0.310 0.000 3.167 148 V HA 0.422 4.544 4.120 0.003 0.000 0.310 148 V C -0.972 175.268 176.094 0.245 0.000 1.207 148 V CA -0.977 61.488 62.300 0.274 0.000 1.059 148 V CB 1.879 33.893 31.823 0.318 0.000 1.079 148 V HN -0.180 nan 8.190 nan 0.000 0.446 149 L N 5.578 126.878 121.223 0.129 0.000 2.660 149 L HA 0.244 4.586 4.340 0.003 0.000 0.272 149 L C -2.172 174.650 176.870 -0.080 0.000 1.194 149 L CA -0.422 54.422 54.840 0.007 0.000 0.945 149 L CB -0.237 41.743 42.059 -0.132 0.000 1.212 149 L HN 0.487 nan 8.230 nan 0.000 0.490 150 P HA 0.213 nan 4.420 nan 0.000 0.300 150 P C -1.206 176.040 177.300 -0.090 0.000 1.326 150 P CA -0.889 61.965 63.100 -0.411 0.000 0.844 150 P CB 1.013 32.144 31.700 -0.949 0.000 0.992 151 Q N 1.374 121.132 119.800 -0.071 0.000 2.300 151 Q HA 0.387 4.729 4.340 0.003 0.000 0.280 151 Q C 1.033 177.055 176.000 0.036 0.000 1.033 151 Q CA 0.619 56.456 55.803 0.057 0.000 0.903 151 Q CB -0.056 28.650 28.738 -0.053 0.000 1.195 151 Q HN 0.873 nan 8.270 nan 0.000 0.386 152 G N 1.806 110.688 108.800 0.136 0.000 2.135 152 G HA2 -0.200 3.762 3.960 0.003 0.000 0.183 152 G HA3 -0.200 3.762 3.960 0.003 0.000 0.183 152 G C -1.169 173.956 174.900 0.375 0.000 1.004 152 G CA -0.453 44.753 45.100 0.177 0.000 0.677 152 G HN 0.600 nan 8.290 nan 0.000 0.512 153 W N 1.051 122.406 121.300 0.091 0.000 2.736 153 W HA 0.708 5.370 4.660 0.003 0.000 0.335 153 W C 0.978 177.429 176.519 -0.113 0.000 1.059 153 W CA -1.458 55.905 57.345 0.029 0.000 1.226 153 W CB 0.972 30.416 29.460 -0.026 0.000 1.416 153 W HN -0.019 nan 8.180 nan 0.000 0.505 154 K N 2.152 122.170 120.400 -0.637 0.000 2.160 154 K HA -0.129 4.193 4.320 0.003 0.000 0.206 154 K C 1.865 177.657 176.600 -1.346 0.000 1.047 154 K CA 1.905 57.728 56.287 -0.772 0.000 0.930 154 K CB -0.206 31.960 32.500 -0.556 0.000 0.720 154 K HN 0.667 nan 8.250 nan 0.000 0.450 155 G N -0.157 107.199 108.800 -2.407 0.000 2.539 155 G HA2 -0.113 3.849 3.960 0.003 0.000 0.215 155 G HA3 -0.113 3.849 3.960 0.003 0.000 0.215 155 G C 1.422 175.594 174.900 -1.215 0.000 1.141 155 G CA 0.138 43.593 45.100 -2.743 0.000 0.806 155 G HN 0.123 nan 8.290 nan 0.000 0.533 156 S N 1.538 116.850 115.700 -0.648 0.000 2.354 156 S HA -0.073 4.399 4.470 0.003 0.000 0.219 156 S C 0.417 174.649 174.600 -0.614 0.000 1.035 156 S CA 1.693 59.616 58.200 -0.462 0.000 1.037 156 S CB -0.681 62.271 63.200 -0.413 0.000 0.956 156 S HN 0.346 nan 8.310 nan 0.000 0.428 157 P HA -0.135 nan 4.420 nan 0.000 0.214 157 P C 1.213 178.390 177.300 -0.206 0.000 1.163 157 P CA 1.899 64.857 63.100 -0.236 0.000 0.889 157 P CB -0.177 31.426 31.700 -0.162 0.000 0.790 158 A N -0.317 122.322 122.820 -0.303 0.000 1.897 158 A HA -0.089 4.233 4.320 0.003 0.000 0.215 158 A C 2.357 179.845 177.584 -0.161 0.000 1.181 158 A CA 1.116 53.022 52.037 -0.220 0.000 0.620 158 A CB -1.274 17.574 19.000 -0.254 0.000 0.821 158 A HN 0.005 nan 8.150 nan 0.000 0.443 159 I N -0.910 119.520 120.570 -0.232 0.000 2.068 159 I HA -0.275 3.897 4.170 0.003 0.000 0.238 159 I C 2.345 178.417 176.117 -0.075 0.000 1.046 159 I CA 1.822 63.048 61.300 -0.124 0.000 1.306 159 I CB -1.629 36.305 38.000 -0.110 0.000 1.023 159 I HN 0.476 nan 8.210 nan 0.000 0.399 160 F N 1.879 121.688 119.950 -0.236 0.000 2.025 160 F HA -0.334 4.195 4.527 0.003 0.000 0.297 160 F C 2.845 178.573 175.800 -0.119 0.000 1.132 160 F CA 2.191 60.088 58.000 -0.171 0.000 1.191 160 F CB -0.515 38.362 39.000 -0.205 0.000 0.963 160 F HN 0.170 nan 8.300 nan 0.000 0.481 161 Q N -0.469 119.449 119.800 0.195 0.000 2.133 161 Q HA -0.279 4.063 4.340 0.003 0.000 0.208 161 Q C 2.409 178.349 176.000 -0.100 0.000 0.991 161 Q CA 2.043 57.886 55.803 0.065 0.000 0.867 161 Q CB -0.730 28.020 28.738 0.021 0.000 0.911 161 Q HN 0.502 nan 8.270 nan 0.000 0.417 162 S N 0.042 115.683 115.700 -0.099 0.000 2.368 162 S HA -0.123 4.349 4.470 0.003 0.000 0.224 162 S C 2.056 176.556 174.600 -0.166 0.000 1.029 162 S CA 1.397 59.535 58.200 -0.104 0.000 0.988 162 S CB -0.096 63.068 63.200 -0.061 0.000 0.838 162 S HN 0.328 nan 8.310 nan 0.000 0.462 163 S N 1.091 116.658 115.700 -0.220 0.000 2.406 163 S HA 0.003 4.475 4.470 0.003 0.000 0.228 163 S C 1.728 176.083 174.600 -0.409 0.000 1.020 163 S CA 1.323 59.353 58.200 -0.282 0.000 0.965 163 S CB -0.336 62.709 63.200 -0.258 0.000 0.798 163 S HN 0.621 nan 8.310 nan 0.000 0.488 164 M N 1.602 120.885 119.600 -0.529 0.000 2.394 164 M HA 0.017 4.499 4.480 0.003 0.000 0.264 164 M C 1.659 177.762 176.300 -0.327 0.000 1.073 164 M CA 1.319 56.293 55.300 -0.543 0.000 1.111 164 M CB -0.716 31.487 32.600 -0.661 0.000 1.401 164 M HN 0.061 nan 8.290 nan 0.000 0.448 165 T N 0.064 114.470 114.554 -0.248 0.000 2.937 165 T HA -0.006 4.346 4.350 0.003 0.000 0.260 165 T C 1.724 176.313 174.700 -0.184 0.000 1.051 165 T CA 1.021 63.019 62.100 -0.169 0.000 1.141 165 T CB -0.009 68.788 68.868 -0.118 0.000 0.879 165 T HN 0.412 nan 8.240 nan 0.000 0.459 166 K N 0.568 120.833 120.400 -0.225 0.000 2.097 166 K HA -0.035 4.287 4.320 0.003 0.000 0.206 166 K C 1.990 178.384 176.600 -0.343 0.000 1.049 166 K CA 0.993 57.139 56.287 -0.236 0.000 0.933 166 K CB -0.245 32.110 32.500 -0.241 0.000 0.717 166 K HN 0.184 nan 8.250 nan 0.000 0.442 167 I N 1.266 121.537 120.570 -0.497 0.000 2.226 167 I HA -0.231 3.941 4.170 0.003 0.000 0.245 167 I C 1.906 177.773 176.117 -0.416 0.000 1.100 167 I CA 1.424 62.293 61.300 -0.718 0.000 1.374 167 I CB -0.337 37.217 38.000 -0.744 0.000 1.057 167 I HN 0.098 nan 8.210 nan 0.000 0.413 168 L N -0.277 120.788 121.223 -0.263 0.000 2.552 168 L HA -0.067 4.275 4.340 0.003 0.000 0.227 168 L C 2.237 179.145 176.870 0.063 0.000 1.146 168 L CA 0.401 55.184 54.840 -0.096 0.000 0.858 168 L CB -0.562 41.433 42.059 -0.107 0.000 0.969 168 L HN 0.343 nan 8.230 nan 0.000 0.451 169 E N 1.050 121.258 120.200 0.012 0.000 2.051 169 E HA -0.201 4.151 4.350 0.003 0.000 0.192 169 E C -0.507 176.165 176.600 0.121 0.000 0.991 169 E CA 1.346 57.775 56.400 0.049 0.000 0.799 169 E CB -0.442 29.257 29.700 -0.001 0.000 0.748 169 E HN 0.323 nan 8.360 nan 0.000 0.449 170 P HA -0.163 nan 4.420 nan 0.000 0.210 170 P C 1.174 178.589 177.300 0.191 0.000 1.189 170 P CA 1.112 64.319 63.100 0.178 0.000 0.920 170 P CB -0.279 31.569 31.700 0.248 0.000 0.782 171 F N 0.925 120.994 119.950 0.198 0.000 2.111 171 F HA -0.306 4.223 4.527 0.003 0.000 0.300 171 F C 1.974 177.824 175.800 0.083 0.000 1.088 171 F CA 1.771 59.868 58.000 0.161 0.000 1.243 171 F CB -0.276 38.945 39.000 0.368 0.000 0.996 171 F HN -0.220 nan 8.300 nan 0.000 0.483 172 K N 0.449 121.064 120.400 0.358 0.000 2.057 172 K HA -0.165 4.157 4.320 0.003 0.000 0.206 172 K C 2.032 178.673 176.600 0.068 0.000 1.050 172 K CA 1.455 57.874 56.287 0.219 0.000 0.935 172 K CB -0.350 32.242 32.500 0.154 0.000 0.715 172 K HN 0.375 nan 8.250 nan 0.000 0.439 173 K N 1.031 121.457 120.400 0.043 0.000 2.009 173 K HA -0.184 4.138 4.320 0.003 0.000 0.210 173 K C 2.293 178.865 176.600 -0.048 0.000 1.049 173 K CA 1.482 57.769 56.287 0.000 0.000 0.929 173 K CB -0.131 32.373 32.500 0.006 0.000 0.714 173 K HN 0.238 nan 8.250 nan 0.000 0.440 174 Q N 0.401 120.139 119.800 -0.104 0.000 2.135 174 Q HA -0.085 4.257 4.340 0.003 0.000 0.204 174 Q C 0.281 176.174 176.000 -0.178 0.000 0.981 174 Q CA 0.898 56.605 55.803 -0.160 0.000 0.856 174 Q CB 0.022 28.615 28.738 -0.241 0.000 0.902 174 Q HN 0.319 nan 8.270 nan 0.000 0.425 175 N N 0.366 118.933 118.700 -0.222 0.000 3.040 175 N HA 0.150 4.892 4.740 0.003 0.000 0.305 175 N C -2.292 173.194 175.510 -0.040 0.000 1.611 175 N CA -1.034 51.922 53.050 -0.156 0.000 1.049 175 N CB 1.116 39.453 38.487 -0.250 0.000 1.342 175 N HN 0.037 nan 8.380 nan 0.000 0.497 176 P HA -0.152 nan 4.420 nan 0.000 0.218 176 P C 0.683 177.998 177.300 0.026 0.000 1.150 176 P CA 1.315 64.420 63.100 0.008 0.000 0.841 176 P CB 0.339 32.038 31.700 -0.001 0.000 0.784 177 D N -1.624 118.788 120.400 0.019 0.000 2.363 177 D HA -0.018 4.624 4.640 0.003 0.000 0.220 177 D C 0.774 177.109 176.300 0.058 0.000 0.994 177 D CA 0.640 54.660 54.000 0.033 0.000 0.890 177 D CB -0.042 40.771 40.800 0.022 0.000 0.906 177 D HN 0.152 nan 8.370 nan 0.000 0.530 178 I N 1.251 121.867 120.570 0.077 0.000 2.532 178 I HA 0.107 4.279 4.170 0.003 0.000 0.292 178 I C 0.397 176.590 176.117 0.127 0.000 1.014 178 I CA -0.866 60.503 61.300 0.114 0.000 1.340 178 I CB 1.555 39.662 38.000 0.178 0.000 1.422 178 I HN -0.345 nan 8.210 nan 0.000 0.528 179 V N 6.863 126.861 119.914 0.139 0.000 2.384 179 V HA 0.488 4.610 4.120 0.003 0.000 0.287 179 V C 0.041 176.270 176.094 0.224 0.000 1.020 179 V CA -0.496 61.910 62.300 0.177 0.000 0.850 179 V CB 1.601 33.555 31.823 0.218 0.000 0.987 179 V HN 0.411 nan 8.190 nan 0.000 0.436 180 I N 4.975 125.664 120.570 0.199 0.000 2.439 180 I HA 0.390 4.562 4.170 0.003 0.000 0.283 180 I C -1.266 174.972 176.117 0.201 0.000 1.023 180 I CA -0.563 60.860 61.300 0.205 0.000 1.100 180 I CB 1.654 39.711 38.000 0.096 0.000 1.238 180 I HN 0.471 nan 8.210 nan 0.000 0.445 181 Y N 5.160 125.534 120.300 0.123 0.000 2.350 181 Y HA 0.293 4.845 4.550 0.003 0.000 0.340 181 Y C 0.328 176.340 175.900 0.187 0.000 1.006 181 Y CA -0.465 57.702 58.100 0.111 0.000 1.166 181 Y CB 1.309 39.784 38.460 0.024 0.000 1.168 181 Y HN 0.480 nan 8.280 nan 0.000 0.502 182 Q N 3.368 123.304 119.800 0.226 0.000 2.341 182 Q HA 0.400 4.741 4.340 0.003 0.000 0.268 182 Q C -2.006 174.132 176.000 0.230 0.000 1.013 182 Q CA -0.982 54.950 55.803 0.215 0.000 0.798 182 Q CB 1.569 30.366 28.738 0.099 0.000 1.253 182 Q HN 0.676 nan 8.270 nan 0.000 0.457 183 Y N 5.912 126.308 120.300 0.161 0.000 2.345 183 Y HA 0.341 4.893 4.550 0.003 0.000 0.331 183 Y C 0.375 176.340 175.900 0.109 0.000 0.959 183 Y CA -0.449 57.712 58.100 0.102 0.000 1.204 183 Y CB 0.864 39.359 38.460 0.059 0.000 1.135 183 Y HN 0.955 nan 8.280 nan 0.000 0.477 184 M N 1.603 121.126 119.600 -0.128 0.000 7.319 184 M HA -0.367 4.115 4.480 0.003 0.000 0.298 184 M C 0.907 177.411 176.300 0.339 0.000 0.480 184 M CA 2.536 57.863 55.300 0.045 0.000 1.311 184 M CB -1.487 31.061 32.600 -0.086 0.000 0.421 184 M HN 0.795 nan 8.290 nan 0.000 0.605 185 D N -0.085 120.441 120.400 0.209 0.000 2.369 185 D HA 0.225 4.867 4.640 0.003 0.000 0.211 185 D C 0.047 176.480 176.300 0.222 0.000 1.077 185 D CA 0.259 54.457 54.000 0.330 0.000 0.842 185 D CB -0.477 40.439 40.800 0.194 0.000 0.947 185 D HN 0.566 nan 8.370 nan 0.000 0.509 186 D N 0.589 121.118 120.400 0.215 0.000 2.316 186 D HA 0.274 4.916 4.640 0.003 0.000 0.245 186 D C -0.552 175.907 176.300 0.265 0.000 1.171 186 D CA -0.340 53.799 54.000 0.231 0.000 0.856 186 D CB 0.643 41.594 40.800 0.251 0.000 1.090 186 D HN 0.035 nan 8.370 nan 0.000 0.476 187 L N 4.282 125.632 121.223 0.212 0.000 2.322 187 L HA 0.376 4.718 4.340 0.003 0.000 0.281 187 L C -1.038 175.939 176.870 0.178 0.000 1.014 187 L CA -1.296 53.655 54.840 0.184 0.000 0.815 187 L CB 1.278 43.384 42.059 0.080 0.000 1.247 187 L HN 0.491 nan 8.230 nan 0.000 0.421 188 Y N 4.034 124.350 120.300 0.025 0.000 2.345 188 Y HA 0.597 5.149 4.550 0.003 0.000 0.331 188 Y C -1.141 174.678 175.900 -0.135 0.000 0.959 188 Y CA -0.938 57.048 58.100 -0.189 0.000 1.204 188 Y CB 1.370 39.539 38.460 -0.484 0.000 1.135 188 Y HN 0.223 nan 8.280 nan 0.000 0.477 189 V N 6.145 125.871 119.914 -0.313 0.000 2.378 189 V HA 0.770 4.892 4.120 0.003 0.000 0.288 189 V C 0.246 176.148 176.094 -0.320 0.000 1.016 189 V CA -0.389 61.803 62.300 -0.180 0.000 0.840 189 V CB 1.204 32.952 31.823 -0.125 0.000 0.994 189 V HN 1.000 nan 8.190 nan 0.000 0.431 190 G N 2.920 111.611 108.800 -0.181 0.000 2.566 190 G HA2 0.750 4.712 3.960 0.003 0.000 0.311 190 G HA3 0.750 4.712 3.960 0.003 0.000 0.311 190 G C -0.517 174.431 174.900 0.079 0.000 1.322 190 G CA -0.205 44.812 45.100 -0.139 0.000 0.969 190 G HN 0.895 nan 8.290 nan 0.000 0.490 191 S N 0.150 115.940 115.700 0.151 0.000 2.720 191 S HA 0.600 5.072 4.470 0.003 0.000 0.287 191 S C -0.875 173.765 174.600 0.068 0.000 1.168 191 S CA -0.808 57.477 58.200 0.141 0.000 0.832 191 S CB 2.490 65.827 63.200 0.228 0.000 1.166 191 S HN 0.272 nan 8.310 nan 0.000 0.493 192 D N 0.477 120.916 120.400 0.065 0.000 2.501 192 D HA 0.404 5.046 4.640 0.003 0.000 0.226 192 D C 0.290 176.617 176.300 0.044 0.000 1.198 192 D CA -0.045 53.975 54.000 0.034 0.000 0.830 192 D CB 0.012 40.826 40.800 0.024 0.000 1.014 192 D HN 0.399 nan 8.370 nan 0.000 0.496 193 L N 0.048 121.321 121.223 0.083 0.000 2.600 193 L HA 0.257 4.598 4.340 0.003 0.000 0.221 193 L C 1.058 177.964 176.870 0.061 0.000 1.197 193 L CA -0.637 54.252 54.840 0.082 0.000 0.838 193 L CB 0.509 42.643 42.059 0.125 0.000 1.474 193 L HN -0.214 nan 8.230 nan 0.000 0.514 194 E N 0.096 120.333 120.200 0.061 0.000 2.277 194 E HA 0.231 4.583 4.350 0.003 0.000 0.274 194 E C 1.157 177.795 176.600 0.063 0.000 1.022 194 E CA -0.345 56.081 56.400 0.043 0.000 0.853 194 E CB 1.692 31.413 29.700 0.035 0.000 1.086 194 E HN 0.418 nan 8.360 nan 0.000 0.397 195 I N 1.261 121.851 120.570 0.033 0.000 2.141 195 I HA -0.392 3.780 4.170 0.003 0.000 0.243 195 I C 2.064 178.242 176.117 0.102 0.000 1.035 195 I CA 2.075 63.403 61.300 0.046 0.000 1.302 195 I CB -0.564 37.452 38.000 0.027 0.000 1.006 195 I HN 0.637 nan 8.210 nan 0.000 0.413 196 G N -0.298 108.548 108.800 0.076 0.000 2.433 196 G HA2 -0.233 3.729 3.960 0.003 0.000 0.216 196 G HA3 -0.233 3.729 3.960 0.003 0.000 0.216 196 G C 1.513 176.465 174.900 0.087 0.000 1.186 196 G CA 0.516 45.661 45.100 0.074 0.000 0.779 196 G HN 0.462 nan 8.290 nan 0.000 0.543 197 Q N -0.574 119.276 119.800 0.083 0.000 2.112 197 Q HA -0.195 4.147 4.340 0.003 0.000 0.206 197 Q C 2.217 178.276 176.000 0.099 0.000 0.987 197 Q CA 1.574 57.422 55.803 0.075 0.000 0.858 197 Q CB -0.295 28.482 28.738 0.066 0.000 0.905 197 Q HN 0.699 nan 8.270 nan 0.000 0.420 198 H N 1.024 120.113 119.070 0.031 0.000 2.254 198 H HA -0.114 4.444 4.556 0.003 0.000 0.294 198 H C 2.042 177.398 175.328 0.045 0.000 1.071 198 H CA 1.988 58.056 56.048 0.034 0.000 1.228 198 H CB 0.138 29.914 29.762 0.024 0.000 1.358 198 H HN 0.033 nan 8.280 nan 0.000 0.495 199 R N -0.239 120.357 120.500 0.160 0.000 2.178 199 R HA -0.179 4.163 4.340 0.003 0.000 0.257 199 R C 2.258 178.582 176.300 0.041 0.000 1.163 199 R CA 1.764 57.919 56.100 0.092 0.000 0.981 199 R CB -1.525 28.834 30.300 0.099 0.000 0.878 199 R HN 0.489 nan 8.270 nan 0.000 0.454 200 T N 1.922 116.501 114.554 0.041 0.000 2.595 200 T HA -0.120 4.232 4.350 0.003 0.000 0.264 200 T C 1.827 176.549 174.700 0.037 0.000 1.058 200 T CA 1.219 63.340 62.100 0.035 0.000 1.166 200 T CB -0.075 68.812 68.868 0.032 0.000 0.863 200 T HN 0.135 nan 8.240 nan 0.000 0.415 201 K N 0.983 121.394 120.400 0.019 0.000 2.059 201 K HA -0.066 4.256 4.320 0.003 0.000 0.212 201 K C 2.235 178.898 176.600 0.105 0.000 1.050 201 K CA 1.048 57.381 56.287 0.076 0.000 0.927 201 K CB -0.859 31.660 32.500 0.031 0.000 0.714 201 K HN 0.321 nan 8.250 nan 0.000 0.447 202 I N 1.758 122.309 120.570 -0.031 0.000 2.315 202 I HA -0.226 3.946 4.170 0.003 0.000 0.251 202 I C 2.003 178.134 176.117 0.024 0.000 1.125 202 I CA 1.358 62.634 61.300 -0.039 0.000 1.392 202 I CB -0.942 37.022 38.000 -0.059 0.000 1.065 202 I HN 0.174 nan 8.210 nan 0.000 0.424 203 E N 0.743 120.972 120.200 0.050 0.000 2.112 203 E HA -0.132 4.219 4.350 0.003 0.000 0.190 203 E C 2.082 178.739 176.600 0.095 0.000 0.979 203 E CA 0.653 57.089 56.400 0.060 0.000 0.814 203 E CB -0.040 29.691 29.700 0.051 0.000 0.762 203 E HN 0.546 nan 8.360 nan 0.000 0.460 204 E N 0.835 121.123 120.200 0.146 0.000 2.017 204 E HA -0.165 4.186 4.350 0.003 0.000 0.193 204 E C 2.084 178.872 176.600 0.313 0.000 0.997 204 E CA 0.605 57.141 56.400 0.227 0.000 0.804 204 E CB -0.163 29.709 29.700 0.286 0.000 0.757 204 E HN 0.077 nan 8.360 nan 0.000 0.448 205 L N 1.566 122.974 121.223 0.309 0.000 1.956 205 L HA -0.263 4.078 4.340 0.003 0.000 0.216 205 L C 2.464 179.336 176.870 0.004 0.000 1.073 205 L CA 1.963 56.768 54.840 -0.058 0.000 0.762 205 L CB -0.785 41.013 42.059 -0.435 0.000 0.889 205 L HN 0.125 nan 8.230 nan 0.000 0.433 206 R N -0.913 119.590 120.500 0.006 0.000 2.139 206 R HA -0.261 4.080 4.340 0.003 0.000 0.243 206 R C 2.246 178.574 176.300 0.046 0.000 1.145 206 R CA 2.029 58.139 56.100 0.017 0.000 0.976 206 R CB -0.030 30.282 30.300 0.021 0.000 0.866 206 R HN 0.449 nan 8.270 nan 0.000 0.449 207 Q N -0.809 119.044 119.800 0.088 0.000 2.089 207 Q HA -0.138 4.204 4.340 0.003 0.000 0.195 207 Q C 1.826 177.934 176.000 0.180 0.000 0.963 207 Q CA 1.690 57.551 55.803 0.096 0.000 0.834 207 Q CB -0.367 28.424 28.738 0.088 0.000 0.906 207 Q HN 0.420 nan 8.270 nan 0.000 0.452 208 H N 0.225 119.369 119.070 0.123 0.000 2.321 208 H HA -0.167 4.391 4.556 0.003 0.000 0.295 208 H C 1.671 177.159 175.328 0.266 0.000 1.102 208 H CA 2.182 58.354 56.048 0.207 0.000 1.266 208 H CB -0.427 29.503 29.762 0.280 0.000 1.363 208 H HN 0.282 nan 8.280 nan 0.000 0.492 209 L N -0.556 120.744 121.223 0.129 0.000 2.017 209 L HA -0.162 4.180 4.340 0.003 0.000 0.208 209 L C 2.709 179.686 176.870 0.179 0.000 1.073 209 L CA 1.113 56.002 54.840 0.082 0.000 0.745 209 L CB -0.637 41.428 42.059 0.009 0.000 0.894 209 L HN 0.245 nan 8.230 nan 0.000 0.432 210 L N -0.031 121.261 121.223 0.116 0.000 2.129 210 L HA -0.216 4.126 4.340 0.003 0.000 0.212 210 L C 2.598 179.514 176.870 0.076 0.000 1.087 210 L CA 1.722 56.603 54.840 0.068 0.000 0.757 210 L CB -0.577 41.478 42.059 -0.006 0.000 0.896 210 L HN 0.129 nan 8.230 nan 0.000 0.434 211 R N -2.120 118.431 120.500 0.085 0.000 2.189 211 R HA -0.129 4.212 4.340 0.003 0.000 0.218 211 R C 1.444 177.681 176.300 -0.106 0.000 1.074 211 R CA 1.449 57.517 56.100 -0.052 0.000 0.991 211 R CB -0.282 29.942 30.300 -0.127 0.000 0.883 211 R HN 0.484 nan 8.270 nan 0.000 0.457 212 W N -0.772 120.561 121.300 0.055 0.000 3.278 212 W HA 0.216 4.878 4.660 0.003 0.000 0.308 212 W C 1.170 177.716 176.519 0.045 0.000 1.253 212 W CA 0.440 57.807 57.345 0.036 0.000 1.759 212 W CB 0.876 30.330 29.460 -0.009 0.000 1.093 212 W HN 0.254 nan 8.180 nan 0.000 0.648 213 G N -0.299 108.648 108.800 0.246 0.000 2.213 213 G HA2 -0.247 3.715 3.960 0.003 0.000 0.226 213 G HA3 -0.247 3.715 3.960 0.003 0.000 0.226 213 G C 0.091 175.130 174.900 0.232 0.000 0.992 213 G CA -0.415 44.814 45.100 0.216 0.000 0.632 213 G HN -0.005 nan 8.290 nan 0.000 0.511 214 L N 1.926 123.280 121.223 0.218 0.000 2.448 214 L HA 0.326 4.667 4.340 0.003 0.000 0.278 214 L C 0.900 177.903 176.870 0.221 0.000 1.201 214 L CA -0.290 54.676 54.840 0.209 0.000 1.036 214 L CB -1.157 40.983 42.059 0.134 0.000 1.325 214 L HN 0.349 nan 8.230 nan 0.000 0.441 215 Y N 2.875 123.249 120.300 0.122 0.000 2.511 215 Y HA -0.018 4.534 4.550 0.003 0.000 0.347 215 Y C 0.512 176.469 175.900 0.096 0.000 1.257 215 Y CA 0.692 58.852 58.100 0.101 0.000 1.469 215 Y CB 0.789 39.308 38.460 0.098 0.000 1.353 215 Y HN 0.469 nan 8.280 nan 0.000 0.617 216 T N 6.838 121.576 114.554 0.307 0.000 3.135 216 T HA 0.211 4.562 4.350 0.003 0.000 0.357 216 T C -2.718 172.161 174.700 0.300 0.000 1.112 216 T CA -1.094 61.166 62.100 0.268 0.000 1.290 216 T CB 0.613 69.552 68.868 0.118 0.000 1.018 216 T HN 0.438 nan 8.240 nan 0.000 0.527 217 P HA 0.112 nan 4.420 nan 0.000 0.269 217 P C -0.142 177.270 177.300 0.187 0.000 1.211 217 P CA -0.067 63.209 63.100 0.293 0.000 0.781 217 P CB 0.963 32.774 31.700 0.185 0.000 0.877 218 D N 1.024 121.516 120.400 0.153 0.000 2.395 218 D HA -0.008 4.634 4.640 0.003 0.000 0.250 218 D C 0.035 176.401 176.300 0.111 0.000 1.203 218 D CA 0.657 54.728 54.000 0.119 0.000 0.872 218 D CB 0.007 40.865 40.800 0.097 0.000 0.941 218 D HN 0.290 nan 8.370 nan 0.000 0.504 219 Q N 0.865 120.739 119.800 0.124 0.000 2.916 219 Q HA 0.178 4.520 4.340 0.003 0.000 0.314 219 Q C -0.689 175.419 176.000 0.179 0.000 1.194 219 Q CA -0.384 55.490 55.803 0.118 0.000 1.079 219 Q CB 0.464 29.260 28.738 0.097 0.000 1.322 219 Q HN 0.064 nan 8.270 nan 0.000 0.500 220 K N -1.911 118.616 120.400 0.211 0.000 2.513 220 K HA 0.367 4.689 4.320 0.003 0.000 0.251 220 K C -1.051 175.770 176.600 0.368 0.000 0.939 220 K CA -0.567 55.912 56.287 0.320 0.000 0.793 220 K CB 0.761 33.390 32.500 0.216 0.000 1.241 220 K HN 0.203 nan 8.250 nan 0.000 0.431 221 H N 2.261 121.459 119.070 0.213 0.000 3.034 221 H HA -0.011 4.547 4.556 0.003 0.000 0.324 221 H C -0.148 175.354 175.328 0.290 0.000 1.015 221 H CA 0.028 56.238 56.048 0.270 0.000 1.429 221 H CB 0.987 31.030 29.762 0.469 0.000 1.429 221 H HN 0.676 nan 8.280 nan 0.000 0.585 222 Q N 1.979 121.967 119.800 0.314 0.000 2.505 222 Q HA 0.034 4.376 4.340 0.003 0.000 0.184 222 Q C 0.503 176.629 176.000 0.210 0.000 0.878 222 Q CA -0.154 55.794 55.803 0.241 0.000 0.811 222 Q CB 0.318 29.146 28.738 0.149 0.000 1.118 222 Q HN 0.254 nan 8.270 nan 0.000 0.605 223 K N 2.055 122.513 120.400 0.096 0.000 2.778 223 K HA 0.161 4.483 4.320 0.003 0.000 0.238 223 K C -1.617 174.942 176.600 -0.068 0.000 1.233 223 K CA 0.118 56.424 56.287 0.032 0.000 1.195 223 K CB -0.097 32.421 32.500 0.030 0.000 1.743 223 K HN 0.083 nan 8.250 nan 0.000 0.418 224 E N 0.826 120.892 120.200 -0.222 0.000 2.246 224 E HA 0.291 4.643 4.350 0.003 0.000 0.266 224 E C -2.242 173.970 176.600 -0.646 0.000 0.880 224 E CA -2.116 54.082 56.400 -0.336 0.000 0.762 224 E CB 1.696 31.244 29.700 -0.253 0.000 1.180 224 E HN 0.039 nan 8.360 nan 0.000 0.416 225 P HA -0.024 nan 4.420 nan 0.000 0.215 225 P C -2.036 175.226 177.300 -0.064 0.000 1.157 225 P CA 0.884 63.868 63.100 -0.193 0.000 0.863 225 P CB -0.614 31.038 31.700 -0.080 0.000 0.787 226 P HA 0.096 nan 4.420 nan 0.000 0.273 226 P C -0.836 176.547 177.300 0.140 0.000 1.428 226 P CA 0.115 63.372 63.100 0.261 0.000 0.995 226 P CB -0.648 31.218 31.700 0.277 0.000 1.286 227 F N 3.016 123.165 119.950 0.332 0.000 2.411 227 F HA 0.253 4.782 4.527 0.003 0.000 0.355 227 F C 0.797 176.818 175.800 0.367 0.000 1.117 227 F CA -0.403 57.814 58.000 0.362 0.000 1.139 227 F CB 0.616 39.742 39.000 0.209 0.000 1.120 227 F HN 0.075 nan 8.300 nan 0.000 0.493 228 L N 4.262 125.912 121.223 0.710 0.000 2.268 228 L HA 0.205 4.546 4.340 0.003 0.000 0.289 228 L C -1.065 176.065 176.870 0.432 0.000 1.064 228 L CA -0.272 54.899 54.840 0.551 0.000 0.824 228 L CB 0.332 42.743 42.059 0.586 0.000 1.202 228 L HN 0.661 nan 8.230 nan 0.000 0.433 229 W N 6.391 127.808 121.300 0.195 0.000 3.042 229 W HA 0.397 5.059 4.660 0.003 0.000 0.337 229 W C -0.031 176.585 176.519 0.162 0.000 1.086 229 W CA -0.849 56.558 57.345 0.104 0.000 1.236 229 W CB 1.260 30.748 29.460 0.046 0.000 1.381 229 W HN 0.327 nan 8.180 nan 0.000 0.472 230 M N 5.120 124.369 119.600 -0.585 0.000 2.545 230 M HA -0.216 4.265 4.480 0.003 0.000 0.192 230 M C 1.075 177.309 176.300 -0.111 0.000 0.512 230 M CA 1.997 56.912 55.300 -0.641 0.000 0.508 230 M CB -2.338 29.425 32.600 -1.395 0.000 1.844 230 M HN 1.515 nan 8.290 nan 0.000 0.756 231 G N -1.320 107.470 108.800 -0.016 0.000 2.132 231 G HA2 -0.276 3.685 3.960 0.003 0.000 0.234 231 G HA3 -0.276 3.685 3.960 0.003 0.000 0.234 231 G C -0.321 174.556 174.900 -0.038 0.000 0.989 231 G CA 0.380 45.449 45.100 -0.052 0.000 0.676 231 G HN 0.607 nan 8.290 nan 0.000 0.522 232 Y N -0.593 119.797 120.300 0.150 0.000 2.665 232 Y HA 0.666 5.218 4.550 0.003 0.000 0.336 232 Y C 0.353 176.409 175.900 0.260 0.000 1.085 232 Y CA -1.253 56.987 58.100 0.233 0.000 1.096 232 Y CB 1.290 39.889 38.460 0.231 0.000 1.301 232 Y HN 0.048 nan 8.280 nan 0.000 0.493 233 E N 2.060 122.511 120.200 0.418 0.000 2.141 233 E HA 0.348 4.700 4.350 0.003 0.000 0.259 233 E C -1.438 175.278 176.600 0.193 0.000 0.883 233 E CA -0.368 56.170 56.400 0.230 0.000 0.744 233 E CB 1.404 31.131 29.700 0.046 0.000 1.150 233 E HN 0.374 nan 8.360 nan 0.000 0.420 234 L N 4.259 125.692 121.223 0.351 0.000 2.261 234 L HA 0.319 4.660 4.340 0.003 0.000 0.289 234 L C 0.055 177.232 176.870 0.512 0.000 1.059 234 L CA -0.205 54.918 54.840 0.473 0.000 0.816 234 L CB 0.131 42.490 42.059 0.500 0.000 1.191 234 L HN 0.500 nan 8.230 nan 0.000 0.431 235 H N 4.044 123.417 119.070 0.505 0.000 2.525 235 H HA 0.210 4.768 4.556 0.003 0.000 0.340 235 H C -1.358 174.238 175.328 0.447 0.000 1.168 235 H CA -1.943 54.327 56.048 0.369 0.000 1.247 235 H CB 1.651 31.565 29.762 0.254 0.000 1.568 235 H HN 0.381 nan 8.280 nan 0.000 0.536 236 P HA -0.273 nan 4.420 nan 0.000 0.217 236 P C 0.560 178.104 177.300 0.407 0.000 1.158 236 P CA 2.039 65.331 63.100 0.320 0.000 0.887 236 P CB 0.406 32.216 31.700 0.183 0.000 0.792 237 D N -2.818 117.823 120.400 0.403 0.000 2.473 237 D HA 0.134 4.776 4.640 0.003 0.000 0.230 237 D C 0.581 177.034 176.300 0.254 0.000 1.097 237 D CA 0.353 54.573 54.000 0.367 0.000 0.861 237 D CB 0.206 41.130 40.800 0.208 0.000 1.114 237 D HN 0.102 nan 8.370 nan 0.000 0.500 238 K N -0.305 120.223 120.400 0.212 0.000 2.409 238 K HA 0.592 4.913 4.320 0.003 0.000 0.252 238 K C -1.009 175.611 176.600 0.033 0.000 1.036 238 K CA -0.791 55.465 56.287 -0.052 0.000 0.871 238 K CB 2.195 34.741 32.500 0.077 0.000 1.374 238 K HN 0.135 nan 8.250 nan 0.000 0.459 239 W N -1.185 119.979 121.300 -0.226 0.000 3.038 239 W HA 0.809 5.471 4.660 0.003 0.000 0.347 239 W C -1.085 175.418 176.519 -0.027 0.000 1.219 239 W CA -0.814 56.462 57.345 -0.114 0.000 1.142 239 W CB 1.120 30.521 29.460 -0.099 0.000 1.484 239 W HN 0.574 nan 8.180 nan 0.000 0.586 240 T N -0.235 114.493 114.554 0.291 0.000 2.733 240 T HA 0.381 4.733 4.350 0.003 0.000 0.312 240 T C -0.779 174.143 174.700 0.371 0.000 1.590 240 T CA -0.253 61.904 62.100 0.095 0.000 1.005 240 T CB 0.802 69.623 68.868 -0.079 0.000 1.528 240 T HN 0.983 nan 8.240 nan 0.000 0.496 241 V N 1.662 121.686 119.914 0.185 0.000 3.032 241 V HA 0.382 4.504 4.120 0.003 0.000 0.307 241 V C 0.572 176.760 176.094 0.157 0.000 1.097 241 V CA -0.277 62.087 62.300 0.107 0.000 1.191 241 V CB -0.184 31.660 31.823 0.034 0.000 0.964 241 V HN 0.954 nan 8.190 nan 0.000 0.494 242 Q N 2.628 122.524 119.800 0.159 0.000 2.354 242 Q HA 0.323 4.665 4.340 0.003 0.000 0.244 242 Q C -2.265 173.822 176.000 0.143 0.000 0.969 242 Q CA -1.612 54.278 55.803 0.146 0.000 0.885 242 Q CB 0.161 28.970 28.738 0.117 0.000 1.241 242 Q HN 0.649 nan 8.270 nan 0.000 0.461 243 P HA -0.158 nan 4.420 nan 0.000 0.255 243 P C -1.041 176.320 177.300 0.101 0.000 1.141 243 P CA 0.630 63.791 63.100 0.101 0.000 0.767 243 P CB 0.048 31.791 31.700 0.071 0.000 0.726 244 I N 5.467 126.110 120.570 0.122 0.000 2.328 244 I HA 0.198 4.370 4.170 0.003 0.000 0.287 244 I C -0.822 175.331 176.117 0.059 0.000 1.012 244 I CA -0.492 60.879 61.300 0.117 0.000 1.195 244 I CB 1.105 39.213 38.000 0.180 0.000 1.350 244 I HN -0.032 nan 8.210 nan 0.000 0.464 245 V N 8.787 128.725 119.914 0.041 0.000 2.275 245 V HA 0.301 4.423 4.120 0.003 0.000 0.272 245 V C -0.059 176.053 176.094 0.029 0.000 1.028 245 V CA -0.732 61.584 62.300 0.026 0.000 0.810 245 V CB 0.912 32.745 31.823 0.018 0.000 1.043 245 V HN 0.509 nan 8.190 nan 0.000 0.453 246 L N 8.868 130.109 121.223 0.029 0.000 2.453 246 L HA 0.372 4.714 4.340 0.003 0.000 0.272 246 L C -1.491 175.430 176.870 0.085 0.000 1.182 246 L CA -1.053 53.818 54.840 0.053 0.000 0.858 246 L CB 0.366 42.447 42.059 0.035 0.000 1.120 246 L HN 0.435 nan 8.230 nan 0.000 0.474 247 P HA 0.138 nan 4.420 nan 0.000 0.271 247 P C -1.137 176.278 177.300 0.192 0.000 1.218 247 P CA -0.399 62.786 63.100 0.142 0.000 0.780 247 P CB 0.845 32.667 31.700 0.204 0.000 0.901 248 E N 2.507 122.721 120.200 0.024 0.000 2.182 248 E HA 0.405 4.757 4.350 0.003 0.000 0.258 248 E C -0.999 175.465 176.600 -0.228 0.000 0.879 248 E CA -0.671 55.722 56.400 -0.011 0.000 0.754 248 E CB 0.687 30.391 29.700 0.007 0.000 1.162 248 E HN 0.407 nan 8.360 nan 0.000 0.419 249 K N 2.946 123.065 120.400 -0.468 0.000 2.562 249 K HA 0.303 4.625 4.320 0.003 0.000 0.267 249 K C -0.355 175.870 176.600 -0.624 0.000 0.938 249 K CA -0.756 55.135 56.287 -0.660 0.000 0.840 249 K CB 1.251 33.184 32.500 -0.945 0.000 1.390 249 K HN 0.285 nan 8.250 nan 0.000 0.428 250 D N 1.402 121.577 120.400 -0.375 0.000 2.081 250 D HA -0.167 4.475 4.640 0.003 0.000 0.194 250 D C 0.630 176.815 176.300 -0.192 0.000 0.986 250 D CA 1.466 55.353 54.000 -0.188 0.000 0.837 250 D CB -0.654 40.071 40.800 -0.125 0.000 0.985 250 D HN 0.562 nan 8.370 nan 0.000 0.448 251 S N -1.882 113.664 115.700 -0.256 0.000 2.608 251 S HA 0.580 5.052 4.470 0.003 0.000 0.291 251 S C -1.084 173.359 174.600 -0.262 0.000 1.146 251 S CA -1.016 57.121 58.200 -0.105 0.000 1.043 251 S CB 1.062 64.237 63.200 -0.042 0.000 1.037 251 S HN 0.371 nan 8.310 nan 0.000 0.520 252 W N 0.425 121.717 121.300 -0.013 0.000 2.844 252 W HA 0.590 5.252 4.660 0.003 0.000 0.340 252 W C 0.158 176.669 176.519 -0.013 0.000 1.093 252 W CA -0.678 56.659 57.345 -0.014 0.000 1.212 252 W CB 1.464 30.916 29.460 -0.014 0.000 1.422 252 W HN 0.886 nan 8.180 nan 0.000 0.515 253 T N -2.208 112.478 114.554 0.221 0.000 2.944 253 T HA 0.384 4.736 4.350 0.003 0.000 0.284 253 T C 0.760 175.532 174.700 0.119 0.000 1.010 253 T CA -0.678 61.496 62.100 0.123 0.000 1.025 253 T CB 1.399 70.307 68.868 0.066 0.000 1.079 253 T HN 0.252 nan 8.240 nan 0.000 0.516 254 V N 1.946 121.901 119.914 0.069 0.000 2.222 254 V HA -0.291 3.831 4.120 0.003 0.000 0.252 254 V C 3.003 179.126 176.094 0.048 0.000 1.060 254 V CA 2.596 64.923 62.300 0.045 0.000 1.027 254 V CB -1.031 30.808 31.823 0.026 0.000 0.644 254 V HN 1.082 nan 8.190 nan 0.000 0.448 255 N N -0.024 118.702 118.700 0.044 0.000 2.132 255 N HA -0.249 4.493 4.740 0.003 0.000 0.191 255 N C 1.525 177.075 175.510 0.067 0.000 1.015 255 N CA 2.220 55.294 53.050 0.040 0.000 0.864 255 N CB -0.364 38.140 38.487 0.029 0.000 1.006 255 N HN 0.549 nan 8.380 nan 0.000 0.430 256 D N 0.670 121.141 120.400 0.118 0.000 2.149 256 D HA -0.123 4.519 4.640 0.003 0.000 0.198 256 D C 2.031 178.439 176.300 0.180 0.000 0.990 256 D CA 0.567 54.696 54.000 0.214 0.000 0.839 256 D CB -0.147 40.885 40.800 0.386 0.000 0.948 256 D HN 0.353 nan 8.370 nan 0.000 0.460 257 I N 0.815 121.437 120.570 0.087 0.000 2.315 257 I HA -0.205 3.967 4.170 0.003 0.000 0.248 257 I C 2.599 178.698 176.117 -0.031 0.000 1.117 257 I CA 0.378 61.653 61.300 -0.042 0.000 1.404 257 I CB -1.427 36.534 38.000 -0.065 0.000 1.071 257 I HN 0.097 nan 8.210 nan 0.000 0.419 258 C N 1.586 120.888 119.300 0.003 0.000 2.440 258 C HA -0.186 4.276 4.460 0.003 0.000 0.282 258 C C 2.830 177.824 174.990 0.006 0.000 1.223 258 C CA 0.852 59.870 59.018 0.001 0.000 1.744 258 C CB -0.932 26.812 27.740 0.007 0.000 2.061 258 C HN 0.482 nan 8.230 nan 0.000 0.456 259 K N 0.337 120.751 120.400 0.022 0.000 2.144 259 K HA -0.267 4.055 4.320 0.003 0.000 0.209 259 K C 1.721 178.336 176.600 0.024 0.000 1.047 259 K CA 1.625 57.926 56.287 0.023 0.000 0.927 259 K CB -0.581 31.946 32.500 0.045 0.000 0.716 259 K HN 0.401 nan 8.250 nan 0.000 0.454 260 L N 1.048 122.284 121.223 0.021 0.000 1.948 260 L HA -0.176 4.165 4.340 0.003 0.000 0.212 260 L C 2.176 179.033 176.870 -0.023 0.000 1.074 260 L CA 1.520 56.352 54.840 -0.013 0.000 0.753 260 L CB -0.574 41.416 42.059 -0.114 0.000 0.888 260 L HN -0.085 nan 8.230 nan 0.000 0.432 261 V N 0.503 120.394 119.914 -0.039 0.000 2.380 261 V HA -0.279 3.843 4.120 0.003 0.000 0.251 261 V C 2.575 178.679 176.094 0.016 0.000 1.063 261 V CA 1.877 64.164 62.300 -0.023 0.000 1.055 261 V CB -1.760 30.045 31.823 -0.030 0.000 0.657 261 V HN 0.705 nan 8.190 nan 0.000 0.455 262 G N -0.787 108.024 108.800 0.019 0.000 2.422 262 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 262 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 262 G C 1.630 176.575 174.900 0.076 0.000 1.140 262 G CA 0.960 46.084 45.100 0.040 0.000 0.775 262 G HN 0.439 nan 8.290 nan 0.000 0.545 263 K N -0.155 120.280 120.400 0.058 0.000 1.991 263 K HA 0.123 4.444 4.320 0.003 0.000 0.207 263 K C 2.466 179.152 176.600 0.143 0.000 1.045 263 K CA 0.452 56.797 56.287 0.095 0.000 0.937 263 K CB -0.448 32.084 32.500 0.053 0.000 0.720 263 K HN 0.096 nan 8.250 nan 0.000 0.438 264 L N 1.668 122.931 121.223 0.067 0.000 2.081 264 L HA -0.214 4.128 4.340 0.003 0.000 0.212 264 L C 1.927 178.840 176.870 0.071 0.000 1.080 264 L CA 1.666 56.531 54.840 0.041 0.000 0.754 264 L CB -1.420 40.633 42.059 -0.011 0.000 0.893 264 L HN 0.351 nan 8.230 nan 0.000 0.433 265 N N -0.823 117.932 118.700 0.091 0.000 2.244 265 N HA -0.220 4.522 4.740 0.003 0.000 0.183 265 N C 1.708 177.302 175.510 0.141 0.000 1.016 265 N CA 0.789 53.897 53.050 0.097 0.000 0.866 265 N CB -0.161 38.381 38.487 0.092 0.000 0.980 265 N HN 0.543 nan 8.380 nan 0.000 0.430 266 W N 1.618 122.923 121.300 0.009 0.000 2.595 266 W HA 0.033 4.695 4.660 0.003 0.000 0.257 266 W C 1.212 177.754 176.519 0.039 0.000 1.267 266 W CA 1.036 58.383 57.345 0.004 0.000 1.300 266 W CB -0.014 29.425 29.460 -0.035 0.000 1.120 266 W HN -0.024 nan 8.180 nan 0.000 0.618 267 A N 0.157 122.978 122.820 0.002 0.000 2.081 267 A HA -0.021 4.301 4.320 0.003 0.000 0.214 267 A C 1.944 179.546 177.584 0.030 0.000 1.158 267 A CA 1.083 53.127 52.037 0.012 0.000 0.724 267 A CB -0.776 18.296 19.000 0.120 0.000 0.826 267 A HN 0.158 nan 8.150 nan 0.000 0.463 268 S N 0.326 116.026 115.700 -0.000 0.000 2.493 268 S HA -0.195 4.276 4.470 0.003 0.000 0.243 268 S C 1.796 176.369 174.600 -0.045 0.000 0.991 268 S CA 1.122 59.316 58.200 -0.009 0.000 0.957 268 S CB -0.293 62.901 63.200 -0.010 0.000 0.756 268 S HN 0.687 nan 8.310 nan 0.000 0.521 269 Q N -0.244 119.505 119.800 -0.085 0.000 2.077 269 Q HA -0.109 4.233 4.340 0.003 0.000 0.206 269 Q C 1.831 177.849 176.000 0.029 0.000 0.989 269 Q CA 1.508 57.297 55.803 -0.023 0.000 0.853 269 Q CB -0.066 28.585 28.738 -0.144 0.000 0.907 269 Q HN 0.536 nan 8.270 nan 0.000 0.418 270 I N -2.487 118.035 120.570 -0.081 0.000 4.770 270 I HA 0.026 4.198 4.170 0.003 0.000 0.327 270 I C -0.648 175.328 176.117 -0.234 0.000 1.271 270 I CA -0.074 61.109 61.300 -0.196 0.000 1.320 270 I CB 0.881 38.639 38.000 -0.403 0.000 1.319 270 I HN -0.070 nan 8.210 nan 0.000 0.462 271 Y N 5.356 125.591 120.300 -0.109 0.000 2.640 271 Y HA 0.299 4.851 4.550 0.003 0.000 0.355 271 Y C -1.947 173.902 175.900 -0.084 0.000 1.088 271 Y CA -2.857 55.189 58.100 -0.089 0.000 1.443 271 Y CB -0.536 37.880 38.460 -0.073 0.000 1.224 271 Y HN 0.100 nan 8.280 nan 0.000 0.516 272 P HA 0.017 nan 4.420 nan 0.000 0.268 272 P C 0.866 178.177 177.300 0.019 0.000 1.208 272 P CA 0.903 64.003 63.100 0.001 0.000 0.777 272 P CB 1.051 32.741 31.700 -0.017 0.000 0.875 273 G N 1.614 110.411 108.800 -0.005 0.000 2.175 273 G HA2 -0.281 3.681 3.960 0.003 0.000 0.265 273 G HA3 -0.281 3.681 3.960 0.003 0.000 0.265 273 G C 0.382 175.276 174.900 -0.011 0.000 0.979 273 G CA -0.062 45.035 45.100 -0.005 0.000 0.663 273 G HN 0.546 nan 8.290 nan 0.000 0.533 274 I N 0.678 121.244 120.570 -0.007 0.000 2.618 274 I HA 0.193 4.365 4.170 0.003 0.000 0.284 274 I C 0.644 176.748 176.117 -0.023 0.000 1.146 274 I CA 0.743 62.032 61.300 -0.019 0.000 1.425 274 I CB 0.600 38.594 38.000 -0.011 0.000 1.383 274 I HN 0.064 nan 8.210 nan 0.000 0.562 275 K N 5.298 125.678 120.400 -0.034 0.000 2.371 275 K HA 0.433 4.755 4.320 0.003 0.000 0.251 275 K C -0.013 176.560 176.600 -0.045 0.000 0.934 275 K CA -0.588 55.676 56.287 -0.037 0.000 0.798 275 K CB 2.590 35.063 32.500 -0.045 0.000 1.204 275 K HN 0.466 nan 8.250 nan 0.000 0.427 276 V N -0.941 118.948 119.914 -0.041 0.000 3.330 276 V HA 0.201 4.323 4.120 0.003 0.000 0.309 276 V C 1.542 177.604 176.094 -0.053 0.000 1.481 276 V CA -0.261 62.009 62.300 -0.051 0.000 1.068 276 V CB 0.321 32.121 31.823 -0.038 0.000 0.935 276 V HN 0.642 nan 8.190 nan 0.000 0.453 277 R N 1.592 122.061 120.500 -0.051 0.000 2.171 277 R HA -0.195 4.147 4.340 0.003 0.000 0.232 277 R C 2.356 178.622 176.300 -0.058 0.000 1.116 277 R CA 2.860 58.928 56.100 -0.053 0.000 0.901 277 R CB -0.633 29.631 30.300 -0.059 0.000 0.850 277 R HN 0.544 nan 8.270 nan 0.000 0.431 278 Q N 0.218 119.980 119.800 -0.064 0.000 2.030 278 Q HA -0.177 4.165 4.340 0.003 0.000 0.204 278 Q C 2.405 178.360 176.000 -0.076 0.000 0.986 278 Q CA 1.903 57.666 55.803 -0.066 0.000 0.843 278 Q CB -0.697 28.000 28.738 -0.069 0.000 0.904 278 Q HN 0.442 nan 8.270 nan 0.000 0.420 279 L N 0.673 121.840 121.223 -0.093 0.000 2.103 279 L HA -0.269 4.073 4.340 0.003 0.000 0.215 279 L C 2.357 179.170 176.870 -0.094 0.000 1.080 279 L CA 1.321 56.090 54.840 -0.119 0.000 0.764 279 L CB -0.318 41.657 42.059 -0.140 0.000 0.890 279 L HN 0.152 nan 8.230 nan 0.000 0.435 280 S N -0.991 114.667 115.700 -0.070 0.000 2.406 280 S HA -0.133 4.339 4.470 0.003 0.000 0.228 280 S C 1.816 176.390 174.600 -0.043 0.000 1.020 280 S CA 0.819 58.988 58.200 -0.051 0.000 0.965 280 S CB -0.031 63.146 63.200 -0.038 0.000 0.798 280 S HN 0.369 nan 8.310 nan 0.000 0.488 281 K N 0.734 121.106 120.400 -0.046 0.000 2.209 281 K HA -0.027 4.294 4.320 0.003 0.000 0.204 281 K C 1.570 178.149 176.600 -0.035 0.000 1.048 281 K CA 0.742 57.007 56.287 -0.038 0.000 0.940 281 K CB -0.300 32.176 32.500 -0.039 0.000 0.729 281 K HN 0.203 nan 8.250 nan 0.000 0.451 282 L N 0.322 121.517 121.223 -0.046 0.000 2.127 282 L HA -0.183 4.159 4.340 0.003 0.000 0.211 282 L C 1.430 178.285 176.870 -0.027 0.000 1.089 282 L CA 1.530 56.346 54.840 -0.041 0.000 0.757 282 L CB -0.461 41.562 42.059 -0.061 0.000 0.899 282 L HN 0.103 nan 8.230 nan 0.000 0.434 283 L N -1.468 119.739 121.223 -0.027 0.000 2.688 283 L HA 0.183 4.524 4.340 0.003 0.000 0.234 283 L C 0.817 177.680 176.870 -0.012 0.000 1.192 283 L CA 0.126 54.957 54.840 -0.016 0.000 0.984 283 L CB -0.832 41.218 42.059 -0.015 0.000 1.232 283 L HN -0.026 nan 8.230 nan 0.000 0.465 284 R N 0.856 121.348 120.500 -0.014 0.000 2.582 284 R HA 0.534 4.875 4.340 0.003 0.000 0.271 284 R C 0.693 176.990 176.300 -0.006 0.000 1.078 284 R CA 0.330 56.424 56.100 -0.010 0.000 1.127 284 R CB 0.502 30.794 30.300 -0.012 0.000 1.038 284 R HN 0.338 nan 8.270 nan 0.000 0.500 285 G N 1.142 109.940 108.800 -0.004 0.000 2.801 285 G HA2 -0.275 3.687 3.960 0.003 0.000 0.686 285 G HA3 -0.275 3.687 3.960 0.003 0.000 0.686 285 G C -0.153 174.747 174.900 -0.000 0.000 1.507 285 G CA -0.380 44.719 45.100 -0.001 0.000 0.980 285 G HN 0.774 nan 8.290 nan 0.000 0.589 286 T N 0.225 114.780 114.554 0.001 0.000 2.867 286 T HA 0.417 4.769 4.350 0.003 0.000 0.290 286 T C 0.370 175.071 174.700 0.002 0.000 1.025 286 T CA 0.787 62.888 62.100 0.002 0.000 1.146 286 T CB 1.094 69.963 68.868 0.002 0.000 1.024 286 T HN 0.810 nan 8.240 nan 0.000 0.519 287 K N 1.099 121.500 120.400 0.002 0.000 2.234 287 K HA 0.838 5.160 4.320 0.003 0.000 0.263 287 K C -0.963 175.639 176.600 0.004 0.000 1.006 287 K CA -0.876 55.413 56.287 0.004 0.000 0.854 287 K CB 1.942 34.444 32.500 0.004 0.000 1.497 287 K HN 0.820 nan 8.250 nan 0.000 0.417 288 A N 0.582 123.406 122.820 0.005 0.000 2.486 288 A HA 0.489 4.811 4.320 0.003 0.000 0.300 288 A C 0.799 178.388 177.584 0.008 0.000 1.048 288 A CA -0.605 51.434 52.037 0.004 0.000 0.696 288 A CB 0.732 19.734 19.000 0.003 0.000 1.278 288 A HN 0.569 nan 8.150 nan 0.000 0.405 289 L N 0.849 122.076 121.223 0.006 0.000 2.051 289 L HA -0.253 4.089 4.340 0.003 0.000 0.214 289 L C 2.875 179.754 176.870 0.014 0.000 1.076 289 L CA 2.406 57.252 54.840 0.010 0.000 0.758 289 L CB -0.743 41.319 42.059 0.004 0.000 0.890 289 L HN 0.995 nan 8.230 nan 0.000 0.433 290 T N -3.211 111.348 114.554 0.008 0.000 2.770 290 T HA -0.113 4.239 4.350 0.003 0.000 0.263 290 T C 0.758 175.467 174.700 0.015 0.000 1.039 290 T CA 0.002 62.107 62.100 0.008 0.000 1.142 290 T CB -0.555 68.313 68.868 0.000 0.000 0.868 290 T HN 0.293 nan 8.240 nan 0.000 0.435 291 E N 1.115 121.323 120.200 0.013 0.000 2.892 291 E HA 0.045 4.397 4.350 0.003 0.000 0.273 291 E C -0.850 175.768 176.600 0.029 0.000 0.921 291 E CA -0.066 56.344 56.400 0.017 0.000 0.968 291 E CB 0.377 30.085 29.700 0.014 0.000 0.941 291 E HN 0.167 nan 8.360 nan 0.000 0.492 292 V N 5.673 125.605 119.914 0.030 0.000 2.270 292 V HA 0.120 4.242 4.120 0.003 0.000 0.263 292 V C 0.091 176.217 176.094 0.054 0.000 1.066 292 V CA -0.390 61.939 62.300 0.048 0.000 0.857 292 V CB 0.166 32.010 31.823 0.036 0.000 1.099 292 V HN 0.462 nan 8.190 nan 0.000 0.476 293 I N 8.599 129.208 120.570 0.064 0.000 2.581 293 I HA 0.501 4.673 4.170 0.003 0.000 0.288 293 I C -2.033 174.128 176.117 0.074 0.000 1.047 293 I CA -1.775 59.556 61.300 0.051 0.000 1.374 293 I CB 1.510 39.528 38.000 0.031 0.000 1.423 293 I HN 0.385 nan 8.210 nan 0.000 0.549 294 P HA 0.202 nan 4.420 nan 0.000 0.296 294 P C -1.090 176.227 177.300 0.028 0.000 1.306 294 P CA -0.573 62.563 63.100 0.059 0.000 0.818 294 P CB 1.191 32.915 31.700 0.040 0.000 0.969 295 L N 3.979 125.224 121.223 0.035 0.000 2.565 295 L HA 0.095 4.437 4.340 0.003 0.000 0.275 295 L C 1.891 178.749 176.870 -0.021 0.000 1.137 295 L CA 0.755 55.575 54.840 -0.033 0.000 0.915 295 L CB -0.732 41.288 42.059 -0.065 0.000 1.232 295 L HN 0.521 nan 8.230 nan 0.000 0.473 296 T N -0.067 114.466 114.554 -0.035 0.000 2.625 296 T HA 0.015 4.367 4.350 0.003 0.000 0.357 296 T C 1.238 175.921 174.700 -0.029 0.000 1.053 296 T CA -0.204 61.880 62.100 -0.026 0.000 1.037 296 T CB 0.560 69.409 68.868 -0.032 0.000 1.123 296 T HN 0.571 nan 8.240 nan 0.000 0.520 297 E N 0.804 120.990 120.200 -0.025 0.000 2.000 297 E HA -0.140 4.212 4.350 0.003 0.000 0.199 297 E C 2.186 178.766 176.600 -0.035 0.000 1.011 297 E CA 1.748 58.134 56.400 -0.024 0.000 0.836 297 E CB -0.681 29.006 29.700 -0.022 0.000 0.778 297 E HN 0.737 nan 8.360 nan 0.000 0.462 298 E N 1.155 121.331 120.200 -0.040 0.000 2.055 298 E HA -0.252 4.100 4.350 0.003 0.000 0.209 298 E C 1.974 178.537 176.600 -0.061 0.000 1.036 298 E CA 1.738 58.109 56.400 -0.049 0.000 0.849 298 E CB -0.847 28.822 29.700 -0.051 0.000 0.767 298 E HN 0.358 nan 8.360 nan 0.000 0.461 299 A N 1.326 124.102 122.820 -0.075 0.000 1.896 299 A HA -0.345 3.977 4.320 0.003 0.000 0.220 299 A C 2.124 179.642 177.584 -0.109 0.000 1.206 299 A CA 2.221 54.194 52.037 -0.106 0.000 0.647 299 A CB -0.727 18.197 19.000 -0.127 0.000 0.828 299 A HN 0.194 nan 8.150 nan 0.000 0.455 300 E N -0.824 119.328 120.200 -0.080 0.000 2.097 300 E HA -0.207 4.145 4.350 0.003 0.000 0.196 300 E C 2.003 178.575 176.600 -0.046 0.000 1.000 300 E CA 1.499 57.866 56.400 -0.054 0.000 0.804 300 E CB -0.520 29.169 29.700 -0.018 0.000 0.740 300 E HN 0.560 nan 8.360 nan 0.000 0.454 301 L N 1.403 122.599 121.223 -0.044 0.000 2.005 301 L HA -0.124 4.218 4.340 0.003 0.000 0.207 301 L C 2.325 179.165 176.870 -0.049 0.000 1.072 301 L CA 2.037 56.853 54.840 -0.039 0.000 0.744 301 L CB -0.624 41.414 42.059 -0.036 0.000 0.895 301 L HN 0.075 nan 8.230 nan 0.000 0.433 302 E N -0.516 119.646 120.200 -0.062 0.000 2.021 302 E HA -0.275 4.077 4.350 0.003 0.000 0.200 302 E C 2.219 178.773 176.600 -0.077 0.000 1.015 302 E CA 1.759 58.118 56.400 -0.069 0.000 0.824 302 E CB -0.442 29.211 29.700 -0.079 0.000 0.762 302 E HN 0.437 nan 8.360 nan 0.000 0.454 303 L N 0.708 121.870 121.223 -0.101 0.000 2.151 303 L HA -0.245 4.097 4.340 0.003 0.000 0.215 303 L C 2.185 179.014 176.870 -0.069 0.000 1.084 303 L CA 2.287 57.060 54.840 -0.111 0.000 0.764 303 L CB -1.299 40.662 42.059 -0.164 0.000 0.891 303 L HN 0.286 nan 8.230 nan 0.000 0.435 304 A N -0.033 122.756 122.820 -0.052 0.000 1.832 304 A HA -0.206 4.116 4.320 0.003 0.000 0.214 304 A C 2.006 179.568 177.584 -0.036 0.000 1.204 304 A CA 1.392 53.410 52.037 -0.032 0.000 0.606 304 A CB -0.582 18.405 19.000 -0.022 0.000 0.849 304 A HN 0.576 nan 8.150 nan 0.000 0.445 305 E N -0.284 119.892 120.200 -0.039 0.000 2.118 305 E HA -0.222 4.130 4.350 0.003 0.000 0.195 305 E C 1.761 178.333 176.600 -0.047 0.000 0.992 305 E CA 1.343 57.721 56.400 -0.037 0.000 0.804 305 E CB -0.266 29.413 29.700 -0.036 0.000 0.741 305 E HN 0.604 nan 8.360 nan 0.000 0.458 306 N N 0.383 119.048 118.700 -0.058 0.000 2.396 306 N HA -0.072 4.670 4.740 0.003 0.000 0.180 306 N C 1.561 177.017 175.510 -0.090 0.000 1.028 306 N CA 0.566 53.572 53.050 -0.073 0.000 0.893 306 N CB 0.131 38.572 38.487 -0.077 0.000 0.967 306 N HN -0.007 nan 8.380 nan 0.000 0.440 307 R N -0.015 120.442 120.500 -0.071 0.000 2.173 307 R HA 0.119 4.461 4.340 0.003 0.000 0.208 307 R C 0.814 177.073 176.300 -0.069 0.000 1.035 307 R CA 0.671 56.730 56.100 -0.069 0.000 1.004 307 R CB 0.256 30.535 30.300 -0.036 0.000 0.917 307 R HN 0.117 nan 8.270 nan 0.000 0.462 308 E N 0.261 120.429 120.200 -0.053 0.000 2.482 308 E HA -0.053 4.299 4.350 0.003 0.000 0.196 308 E C 1.557 178.130 176.600 -0.044 0.000 1.047 308 E CA 0.564 56.941 56.400 -0.039 0.000 0.869 308 E CB 0.282 29.968 29.700 -0.024 0.000 0.836 308 E HN 0.472 nan 8.360 nan 0.000 0.520 309 I N 0.028 120.553 120.570 -0.074 0.000 2.585 309 I HA -0.110 4.062 4.170 0.003 0.000 0.254 309 I C 1.878 177.904 176.117 -0.151 0.000 1.129 309 I CA 0.440 61.699 61.300 -0.068 0.000 1.455 309 I CB -0.028 37.932 38.000 -0.067 0.000 1.111 309 I HN -0.003 nan 8.210 nan 0.000 0.433 310 L N 0.927 121.967 121.223 -0.306 0.000 2.622 310 L HA -0.055 4.287 4.340 0.003 0.000 0.233 310 L C 2.204 178.975 176.870 -0.164 0.000 1.156 310 L CA 0.267 54.810 54.840 -0.495 0.000 0.866 310 L CB -0.518 41.265 42.059 -0.461 0.000 0.980 310 L HN 0.197 nan 8.230 nan 0.000 0.448 311 K N 1.193 121.552 120.400 -0.068 0.000 1.965 311 K HA -0.031 4.290 4.320 0.003 0.000 0.214 311 K C 0.515 177.140 176.600 0.041 0.000 1.042 311 K CA 1.040 57.321 56.287 -0.009 0.000 0.950 311 K CB -0.225 32.272 32.500 -0.005 0.000 0.733 311 K HN 0.358 nan 8.250 nan 0.000 0.441 312 E N 3.555 123.793 120.200 0.063 0.000 2.003 312 E HA 0.112 4.464 4.350 0.003 0.000 0.279 312 E C -2.170 174.522 176.600 0.154 0.000 1.132 312 E CA -1.643 54.805 56.400 0.079 0.000 0.888 312 E CB 0.360 30.095 29.700 0.058 0.000 1.056 312 E HN 0.215 nan 8.360 nan 0.000 0.399 313 P HA -0.068 nan 4.420 nan 0.000 0.267 313 P C -0.139 177.139 177.300 -0.037 0.000 1.200 313 P CA 0.009 63.202 63.100 0.154 0.000 0.772 313 P CB 0.841 32.595 31.700 0.090 0.000 0.855 314 V N -0.139 119.621 119.914 -0.256 0.000 3.166 314 V HA 0.758 4.880 4.120 0.003 0.000 0.317 314 V C -0.229 175.702 176.094 -0.272 0.000 1.136 314 V CA -0.853 61.270 62.300 -0.294 0.000 1.035 314 V CB 1.492 33.063 31.823 -0.421 0.000 1.110 314 V HN 0.919 nan 8.190 nan 0.000 0.450 315 H N -0.897 117.920 119.070 -0.422 0.000 2.980 315 H HA 0.882 5.439 4.556 0.003 0.000 0.367 315 H C -0.377 174.515 175.328 -0.726 0.000 1.206 315 H CA -0.818 54.916 56.048 -0.524 0.000 1.126 315 H CB 2.242 31.827 29.762 -0.295 0.000 1.838 315 H HN 1.071 nan 8.280 nan 0.000 0.552 316 G N 0.559 108.612 108.800 -1.245 0.000 2.453 316 G HA2 0.454 4.416 3.960 0.003 0.000 0.323 316 G HA3 0.454 4.416 3.960 0.003 0.000 0.323 316 G C -1.248 173.127 174.900 -0.875 0.000 1.198 316 G CA -0.728 43.618 45.100 -1.256 0.000 0.959 316 G HN 0.548 nan 8.290 nan 0.000 0.482 317 V N 1.692 121.418 119.914 -0.314 0.000 2.532 317 V HA 0.616 4.738 4.120 0.003 0.000 0.295 317 V C -0.433 175.769 176.094 0.179 0.000 1.041 317 V CA -0.930 61.296 62.300 -0.124 0.000 0.926 317 V CB 0.829 32.598 31.823 -0.091 0.000 0.992 317 V HN 0.604 nan 8.190 nan 0.000 0.457 318 Y N 4.357 124.853 120.300 0.327 0.000 2.158 318 Y HA 0.228 4.779 4.550 0.003 0.000 0.365 318 Y C 0.024 176.100 175.900 0.293 0.000 1.301 318 Y CA 0.349 58.634 58.100 0.308 0.000 1.735 318 Y CB 0.077 38.661 38.460 0.206 0.000 1.509 318 Y HN 0.685 nan 8.280 nan 0.000 0.657 319 Y N 1.349 121.857 120.300 0.347 0.000 2.320 319 Y HA 0.323 4.875 4.550 0.003 0.000 0.334 319 Y C -0.971 175.015 175.900 0.143 0.000 1.055 319 Y CA -1.864 56.373 58.100 0.228 0.000 1.143 319 Y CB 0.938 39.591 38.460 0.322 0.000 1.193 319 Y HN 0.542 nan 8.280 nan 0.000 0.477 320 D N 8.288 128.421 120.400 -0.446 0.000 2.462 320 D HA 0.362 5.003 4.640 0.003 0.000 0.245 320 D C -2.175 173.661 176.300 -0.773 0.000 1.122 320 D CA -2.517 51.189 54.000 -0.489 0.000 0.864 320 D CB 1.825 42.518 40.800 -0.177 0.000 1.098 320 D HN 0.334 nan 8.370 nan 0.000 0.541 321 P HA -0.033 nan 4.420 nan 0.000 0.239 321 P C 0.520 177.694 177.300 -0.210 0.000 1.184 321 P CA 0.324 63.121 63.100 -0.506 0.000 0.760 321 P CB 0.348 31.901 31.700 -0.244 0.000 0.884 322 S N -0.388 115.198 115.700 -0.190 0.000 2.603 322 S HA 0.044 4.516 4.470 0.003 0.000 0.220 322 S C 0.611 175.167 174.600 -0.075 0.000 0.967 322 S CA 0.176 58.317 58.200 -0.100 0.000 0.920 322 S CB -0.402 62.750 63.200 -0.081 0.000 0.773 322 S HN 0.403 nan 8.310 nan 0.000 0.529 323 K N 1.471 121.819 120.400 -0.086 0.000 2.561 323 K HA 0.294 4.616 4.320 0.003 0.000 0.254 323 K C -2.063 174.505 176.600 -0.053 0.000 0.942 323 K CA -1.003 55.251 56.287 -0.056 0.000 0.818 323 K CB 0.873 33.345 32.500 -0.046 0.000 1.306 323 K HN -0.033 nan 8.250 nan 0.000 0.435 324 D N 1.755 122.126 120.400 -0.049 0.000 2.390 324 D HA 0.112 4.754 4.640 0.003 0.000 0.236 324 D C -0.133 176.099 176.300 -0.112 0.000 1.189 324 D CA -0.235 53.723 54.000 -0.069 0.000 0.887 324 D CB 0.385 41.140 40.800 -0.075 0.000 1.198 324 D HN 0.255 nan 8.370 nan 0.000 0.444 325 L N -0.094 121.012 121.223 -0.195 0.000 2.416 325 L HA 0.489 4.831 4.340 0.003 0.000 0.262 325 L C -0.140 176.515 176.870 -0.360 0.000 1.093 325 L CA -0.595 54.056 54.840 -0.316 0.000 0.801 325 L CB 0.638 42.378 42.059 -0.533 0.000 1.191 325 L HN 0.419 nan 8.230 nan 0.000 0.459 326 I N 0.798 121.087 120.570 -0.469 0.000 2.499 326 I HA 0.660 4.832 4.170 0.003 0.000 0.288 326 I C -0.542 175.112 176.117 -0.772 0.000 1.048 326 I CA -0.347 60.594 61.300 -0.599 0.000 1.062 326 I CB 1.959 39.614 38.000 -0.574 0.000 1.238 326 I HN 0.565 nan 8.210 nan 0.000 0.426 327 A N 5.016 127.475 122.820 -0.602 0.000 2.318 327 A HA 0.796 5.117 4.320 0.003 0.000 0.317 327 A C -0.697 176.815 177.584 -0.120 0.000 1.159 327 A CA -0.496 51.320 52.037 -0.368 0.000 0.799 327 A CB 1.072 19.901 19.000 -0.286 0.000 1.194 327 A HN 0.700 nan 8.150 nan 0.000 0.479 328 E N 2.245 122.429 120.200 -0.027 0.000 2.212 328 E HA 0.715 5.067 4.350 0.003 0.000 0.268 328 E C -1.367 175.348 176.600 0.192 0.000 0.902 328 E CA -0.474 55.988 56.400 0.104 0.000 0.779 328 E CB 1.359 31.147 29.700 0.147 0.000 1.172 328 E HN 0.650 nan 8.360 nan 0.000 0.409 329 I N 2.400 123.081 120.570 0.184 0.000 2.785 329 I HA 0.349 4.521 4.170 0.003 0.000 0.302 329 I C -0.885 175.382 176.117 0.250 0.000 1.069 329 I CA -0.846 60.598 61.300 0.240 0.000 1.045 329 I CB 2.227 40.324 38.000 0.162 0.000 1.236 329 I HN 0.490 nan 8.210 nan 0.000 0.429 330 Q N 2.624 122.609 119.800 0.307 0.000 2.416 330 Q HA 0.377 4.719 4.340 0.003 0.000 0.281 330 Q C -1.050 175.089 176.000 0.232 0.000 1.067 330 Q CA -0.975 54.973 55.803 0.242 0.000 0.809 330 Q CB 2.434 31.251 28.738 0.132 0.000 1.418 330 Q HN 0.328 nan 8.270 nan 0.000 0.411 331 K N 1.984 122.377 120.400 -0.011 0.000 2.262 331 K HA 0.060 4.382 4.320 0.003 0.000 0.288 331 K C 0.369 176.773 176.600 -0.326 0.000 1.090 331 K CA -0.014 55.967 56.287 -0.511 0.000 0.918 331 K CB 0.511 32.631 32.500 -0.632 0.000 1.139 331 K HN 0.559 nan 8.250 nan 0.000 0.462 332 Q N 1.734 121.355 119.800 -0.297 0.000 1.967 332 Q HA -0.042 4.300 4.340 0.003 0.000 0.202 332 Q C 0.851 176.734 176.000 -0.195 0.000 0.985 332 Q CA 1.578 57.276 55.803 -0.174 0.000 0.839 332 Q CB 0.038 28.706 28.738 -0.116 0.000 0.906 332 Q HN 0.844 nan 8.270 nan 0.000 0.423 333 G N -0.945 107.696 108.800 -0.264 0.000 2.721 333 G HA2 0.317 4.279 3.960 0.003 0.000 0.296 333 G HA3 0.317 4.279 3.960 0.003 0.000 0.296 333 G C -1.367 173.374 174.900 -0.265 0.000 1.383 333 G CA -0.735 44.240 45.100 -0.208 0.000 0.788 333 G HN -0.096 nan 8.290 nan 0.000 0.500 334 Q N 0.361 120.048 119.800 -0.189 0.000 2.239 334 Q HA 0.344 4.686 4.340 0.003 0.000 0.286 334 Q C 1.297 177.195 176.000 -0.170 0.000 1.102 334 Q CA 1.322 57.021 55.803 -0.174 0.000 0.936 334 Q CB 0.548 29.211 28.738 -0.125 0.000 1.127 334 Q HN 1.748 nan 8.270 nan 0.000 0.380 335 G N 3.094 111.782 108.800 -0.188 0.000 2.383 335 G HA2 -0.290 3.671 3.960 0.003 0.000 0.229 335 G HA3 -0.290 3.671 3.960 0.003 0.000 0.229 335 G C 0.123 174.926 174.900 -0.161 0.000 1.089 335 G CA -0.003 45.034 45.100 -0.105 0.000 0.640 335 G HN 0.550 nan 8.290 nan 0.000 0.510 336 Q N -0.367 119.275 119.800 -0.263 0.000 2.293 336 Q HA 0.524 4.865 4.340 0.003 0.000 0.251 336 Q C -0.872 174.901 176.000 -0.379 0.000 0.930 336 Q CA 0.000 55.682 55.803 -0.201 0.000 0.893 336 Q CB 0.839 29.495 28.738 -0.136 0.000 1.215 336 Q HN 0.484 nan 8.270 nan 0.000 0.425 337 W N 0.442 121.737 121.300 -0.008 0.000 3.138 337 W HA 0.389 5.050 4.660 0.003 0.000 0.331 337 W C -0.697 175.880 176.519 0.096 0.000 1.166 337 W CA -0.574 56.811 57.345 0.067 0.000 1.212 337 W CB 1.737 31.281 29.460 0.140 0.000 1.399 337 W HN 0.498 nan 8.180 nan 0.000 0.514 338 T N -0.265 114.477 114.554 0.314 0.000 2.907 338 T HA 0.830 5.182 4.350 0.003 0.000 0.292 338 T C -1.158 173.676 174.700 0.223 0.000 1.043 338 T CA -0.822 61.373 62.100 0.157 0.000 1.003 338 T CB 1.923 70.821 68.868 0.049 0.000 1.084 338 T HN 0.497 nan 8.240 nan 0.000 0.483 339 Y N -0.722 119.660 120.300 0.136 0.000 2.644 339 Y HA 0.808 5.359 4.550 0.003 0.000 0.338 339 Y C -1.367 174.584 175.900 0.086 0.000 1.119 339 Y CA -1.369 56.797 58.100 0.111 0.000 1.060 339 Y CB 1.623 40.145 38.460 0.103 0.000 1.294 339 Y HN 0.778 nan 8.280 nan 0.000 0.472 340 Q N 1.990 121.974 119.800 0.306 0.000 2.320 340 Q HA 0.512 4.853 4.340 0.003 0.000 0.272 340 Q C -1.930 174.151 176.000 0.135 0.000 1.023 340 Q CA -0.665 55.261 55.803 0.205 0.000 0.855 340 Q CB 2.639 31.451 28.738 0.123 0.000 1.367 340 Q HN 0.938 nan 8.270 nan 0.000 0.406 341 I N 3.382 124.011 120.570 0.097 0.000 2.354 341 I HA 0.569 4.741 4.170 0.003 0.000 0.292 341 I C -0.715 175.341 176.117 -0.102 0.000 0.989 341 I CA -1.010 60.202 61.300 -0.147 0.000 1.188 341 I CB 0.933 38.870 38.000 -0.105 0.000 1.342 341 I HN 0.715 nan 8.210 nan 0.000 0.457 342 Y N 2.682 122.919 120.300 -0.104 0.000 2.677 342 Y HA 0.533 5.085 4.550 0.003 0.000 0.334 342 Y C -0.016 175.815 175.900 -0.115 0.000 1.154 342 Y CA -0.899 57.144 58.100 -0.095 0.000 1.070 342 Y CB 1.310 39.725 38.460 -0.074 0.000 1.294 342 Y HN 0.396 nan 8.280 nan 0.000 0.475 343 Q N -0.389 119.554 119.800 0.237 0.000 2.477 343 Q HA 0.192 4.534 4.340 0.003 0.000 0.252 343 Q C -0.641 175.446 176.000 0.145 0.000 0.869 343 Q CA 0.192 56.075 55.803 0.133 0.000 0.969 343 Q CB 0.934 29.702 28.738 0.049 0.000 1.144 343 Q HN 0.617 nan 8.270 nan 0.000 0.577 344 E N 0.257 120.510 120.200 0.088 0.000 2.183 344 E HA 0.188 4.540 4.350 0.003 0.000 0.271 344 E C -2.042 174.448 176.600 -0.183 0.000 0.919 344 E CA -2.397 53.997 56.400 -0.010 0.000 0.781 344 E CB 1.572 31.273 29.700 0.002 0.000 1.140 344 E HN -0.201 nan 8.360 nan 0.000 0.402 345 P HA -0.233 nan 4.420 nan 0.000 0.221 345 P C 0.807 177.870 177.300 -0.395 0.000 1.160 345 P CA 1.414 64.222 63.100 -0.486 0.000 0.933 345 P CB 0.024 31.601 31.700 -0.205 0.000 0.793 346 F N -0.424 119.365 119.950 -0.269 0.000 2.473 346 F HA 0.151 4.680 4.527 0.003 0.000 0.294 346 F C 0.669 176.378 175.800 -0.151 0.000 1.103 346 F CA 0.294 58.185 58.000 -0.181 0.000 1.442 346 F CB -0.099 38.839 39.000 -0.103 0.000 1.097 346 F HN -0.324 nan 8.300 nan 0.000 0.547 347 K N 2.800 123.158 120.400 -0.070 0.000 2.127 347 K HA 0.045 4.367 4.320 0.003 0.000 0.261 347 K C -0.626 175.881 176.600 -0.156 0.000 1.129 347 K CA -0.338 55.858 56.287 -0.151 0.000 0.993 347 K CB -0.420 32.055 32.500 -0.041 0.000 1.410 347 K HN 0.093 nan 8.250 nan 0.000 0.380 348 N N 2.630 121.179 118.700 -0.252 0.000 2.483 348 N HA -0.027 4.715 4.740 0.003 0.000 0.264 348 N C 0.942 176.425 175.510 -0.044 0.000 1.197 348 N CA 0.099 53.098 53.050 -0.085 0.000 0.927 348 N CB 0.940 39.337 38.487 -0.150 0.000 1.065 348 N HN 0.447 nan 8.380 nan 0.000 0.461 349 L N 1.680 122.958 121.223 0.091 0.000 2.162 349 L HA 0.095 4.437 4.340 0.003 0.000 0.205 349 L C 0.674 177.726 176.870 0.303 0.000 1.086 349 L CA 0.933 55.885 54.840 0.187 0.000 0.778 349 L CB 0.167 42.316 42.059 0.151 0.000 0.928 349 L HN 0.575 nan 8.230 nan 0.000 0.446 350 K N -1.098 119.441 120.400 0.232 0.000 2.622 350 K HA 0.205 4.527 4.320 0.003 0.000 0.273 350 K C -1.070 175.632 176.600 0.170 0.000 0.957 350 K CA -0.340 56.109 56.287 0.270 0.000 0.861 350 K CB 1.358 34.055 32.500 0.328 0.000 1.405 350 K HN -0.006 nan 8.250 nan 0.000 0.406 351 T N -0.716 113.887 114.554 0.082 0.000 2.883 351 T HA 0.959 5.311 4.350 0.003 0.000 0.284 351 T C 0.180 174.729 174.700 -0.252 0.000 1.041 351 T CA -0.206 61.850 62.100 -0.073 0.000 1.007 351 T CB 1.932 70.734 68.868 -0.111 0.000 1.220 351 T HN 0.855 nan 8.240 nan 0.000 0.552 352 G N -0.131 108.226 108.800 -0.739 0.000 2.428 352 G HA2 0.617 4.579 3.960 0.003 0.000 0.304 352 G HA3 0.617 4.579 3.960 0.003 0.000 0.304 352 G C -2.094 172.298 174.900 -0.848 0.000 1.303 352 G CA -0.870 43.734 45.100 -0.826 0.000 0.825 352 G HN 1.031 nan 8.290 nan 0.000 0.484 353 K N -1.841 118.375 120.400 -0.306 0.000 2.533 353 K HA 0.707 5.029 4.320 0.003 0.000 0.272 353 K C -2.211 174.598 176.600 0.349 0.000 0.985 353 K CA -1.136 55.178 56.287 0.044 0.000 0.876 353 K CB 2.687 35.209 32.500 0.036 0.000 1.452 353 K HN 0.835 nan 8.250 nan 0.000 0.439 354 Y N 0.569 121.022 120.300 0.255 0.000 2.317 354 Y HA 0.573 5.125 4.550 0.003 0.000 0.325 354 Y C -0.861 175.189 175.900 0.251 0.000 1.066 354 Y CA -0.485 57.746 58.100 0.218 0.000 1.203 354 Y CB 1.716 40.271 38.460 0.158 0.000 1.127 354 Y HN 0.857 nan 8.280 nan 0.000 0.451 355 A N 5.298 127.973 122.820 -0.243 0.000 2.127 355 A HA 0.233 4.554 4.320 0.003 0.000 0.204 355 A C 0.941 178.277 177.584 -0.412 0.000 1.243 355 A CA -0.339 51.534 52.037 -0.273 0.000 0.887 355 A CB -0.046 18.899 19.000 -0.092 0.000 0.933 355 A HN 0.666 nan 8.150 nan 0.000 0.479 356 R N 0.952 121.211 120.500 -0.403 0.000 2.584 356 R HA -0.066 4.276 4.340 0.003 0.000 0.315 356 R C -0.354 175.814 176.300 -0.219 0.000 0.863 356 R CA 0.509 56.503 56.100 -0.177 0.000 1.139 356 R CB -0.030 30.340 30.300 0.117 0.000 0.880 356 R HN 0.331 nan 8.270 nan 0.000 0.413 357 M N 6.119 125.668 119.600 -0.085 0.000 2.061 357 M HA 0.174 4.656 4.480 0.003 0.000 0.346 357 M C -0.739 175.570 176.300 0.015 0.000 1.112 357 M CA -0.414 54.865 55.300 -0.034 0.000 1.021 357 M CB 1.008 33.590 32.600 -0.030 0.000 1.530 357 M HN 0.584 nan 8.290 nan 0.000 0.437 358 R N 3.719 124.250 120.500 0.053 0.000 2.265 358 R HA 0.636 4.978 4.340 0.003 0.000 0.328 358 R C -0.247 176.081 176.300 0.047 0.000 0.969 358 R CA 0.381 56.519 56.100 0.062 0.000 0.832 358 R CB 0.597 30.956 30.300 0.099 0.000 1.139 358 R HN 0.945 nan 8.270 nan 0.000 0.457 359 G N 1.683 110.496 108.800 0.022 0.000 2.479 359 G HA2 -0.010 3.952 3.960 0.003 0.000 0.686 359 G HA3 -0.010 3.952 3.960 0.003 0.000 0.686 359 G C -0.163 174.698 174.900 -0.065 0.000 1.295 359 G CA -0.319 44.777 45.100 -0.006 0.000 0.922 359 G HN 0.696 nan 8.290 nan 0.000 0.582 360 A N -0.462 122.246 122.820 -0.187 0.000 1.862 360 A HA 0.460 4.782 4.320 0.003 0.000 0.211 360 A C 0.922 178.332 177.584 -0.291 0.000 1.220 360 A CA 1.763 53.600 52.037 -0.332 0.000 0.616 360 A CB -0.229 18.382 19.000 -0.648 0.000 0.878 360 A HN 1.230 nan 8.150 nan 0.000 0.453 361 H N 0.034 119.151 119.070 0.077 0.000 2.539 361 H HA 0.559 5.116 4.556 0.002 0.000 0.332 361 H C -0.297 175.078 175.328 0.078 0.000 1.031 361 H CA 0.176 56.264 56.048 0.067 0.000 1.206 361 H CB 0.914 30.718 29.762 0.069 0.000 1.446 361 H HN 0.450 nan 8.280 nan 0.000 0.496 362 T N 0.598 115.237 114.554 0.143 0.000 2.590 362 T HA 0.472 4.824 4.350 0.003 0.000 0.282 362 T C -0.201 174.538 174.700 0.064 0.000 0.989 362 T CA -0.850 61.306 62.100 0.093 0.000 1.091 362 T CB 1.846 70.753 68.868 0.065 0.000 1.460 362 T HN 0.672 nan 8.240 nan 0.000 0.499 363 N N -1.353 117.355 118.700 0.013 0.000 3.418 363 N HA 0.387 5.129 4.740 0.003 0.000 0.316 363 N C -0.248 175.287 175.510 0.043 0.000 1.601 363 N CA -0.686 52.375 53.050 0.018 0.000 0.805 363 N CB 0.050 38.502 38.487 -0.058 0.000 1.873 363 N HN 0.485 nan 8.380 nan 0.000 0.615 364 D N -0.468 119.990 120.400 0.097 0.000 2.162 364 D HA -0.009 4.633 4.640 0.003 0.000 0.203 364 D C 1.676 178.015 176.300 0.065 0.000 0.967 364 D CA 0.952 55.086 54.000 0.223 0.000 0.840 364 D CB 0.075 41.062 40.800 0.312 0.000 0.972 364 D HN 0.246 nan 8.370 nan 0.000 0.482 365 V N 1.946 121.756 119.914 -0.173 0.000 2.231 365 V HA -0.302 3.820 4.120 0.003 0.000 0.248 365 V C 2.409 178.331 176.094 -0.286 0.000 1.054 365 V CA 1.813 63.914 62.300 -0.332 0.000 1.015 365 V CB -0.488 30.841 31.823 -0.823 0.000 0.638 365 V HN 0.134 nan 8.190 nan 0.000 0.444 366 K N -0.499 119.701 120.400 -0.333 0.000 2.074 366 K HA -0.247 4.075 4.320 0.003 0.000 0.209 366 K C 2.305 178.852 176.600 -0.089 0.000 1.048 366 K CA 1.822 58.020 56.287 -0.148 0.000 0.926 366 K CB -0.251 32.178 32.500 -0.118 0.000 0.713 366 K HN 0.560 nan 8.250 nan 0.000 0.444 367 Q N 0.375 120.141 119.800 -0.056 0.000 2.119 367 Q HA -0.086 4.256 4.340 0.003 0.000 0.201 367 Q C 2.161 177.942 176.000 -0.365 0.000 0.972 367 Q CA 0.713 56.504 55.803 -0.020 0.000 0.847 367 Q CB -0.072 28.795 28.738 0.215 0.000 0.903 367 Q HN 0.310 nan 8.270 nan 0.000 0.433 368 L N 0.747 121.639 121.223 -0.552 0.000 2.012 368 L HA -0.187 4.155 4.340 0.003 0.000 0.210 368 L C 1.949 178.420 176.870 -0.665 0.000 1.073 368 L CA 1.849 56.132 54.840 -0.928 0.000 0.748 368 L CB -0.852 40.830 42.059 -0.628 0.000 0.891 368 L HN 0.244 nan 8.230 nan 0.000 0.431 369 T N 0.183 114.482 114.554 -0.425 0.000 2.720 369 T HA -0.203 4.149 4.350 0.003 0.000 0.268 369 T C 1.655 176.130 174.700 -0.376 0.000 1.037 369 T CA 1.723 63.610 62.100 -0.354 0.000 1.144 369 T CB -0.084 68.751 68.868 -0.055 0.000 0.864 369 T HN 0.478 nan 8.240 nan 0.000 0.444 370 E N 1.031 121.042 120.200 -0.316 0.000 2.038 370 E HA -0.113 4.239 4.350 0.003 0.000 0.195 370 E C 2.608 178.813 176.600 -0.658 0.000 1.000 370 E CA 1.093 57.277 56.400 -0.360 0.000 0.803 370 E CB -0.273 29.337 29.700 -0.149 0.000 0.750 370 E HN 0.478 nan 8.360 nan 0.000 0.448 371 A N 1.196 123.562 122.820 -0.756 0.000 1.883 371 A HA -0.192 4.130 4.320 0.003 0.000 0.217 371 A C 2.568 179.762 177.584 -0.649 0.000 1.186 371 A CA 1.500 53.083 52.037 -0.757 0.000 0.624 371 A CB -0.945 17.750 19.000 -0.509 0.000 0.822 371 A HN 0.131 nan 8.150 nan 0.000 0.444 372 V N -0.088 119.392 119.914 -0.724 0.000 2.250 372 V HA -0.395 3.726 4.120 0.003 0.000 0.250 372 V C 2.710 178.436 176.094 -0.614 0.000 1.060 372 V CA 2.574 64.315 62.300 -0.933 0.000 1.030 372 V CB -0.913 30.261 31.823 -1.081 0.000 0.643 372 V HN 0.691 nan 8.190 nan 0.000 0.445 373 Q N -0.854 118.667 119.800 -0.466 0.000 2.119 373 Q HA -0.202 4.140 4.340 0.003 0.000 0.201 373 Q C 2.450 178.299 176.000 -0.251 0.000 0.972 373 Q CA 1.206 56.837 55.803 -0.286 0.000 0.847 373 Q CB -0.224 28.382 28.738 -0.220 0.000 0.903 373 Q HN 0.404 nan 8.270 nan 0.000 0.433 374 K N 1.303 121.487 120.400 -0.361 0.000 2.025 374 K HA -0.114 4.208 4.320 0.003 0.000 0.207 374 K C 1.814 178.274 176.600 -0.233 0.000 1.049 374 K CA 1.212 57.313 56.287 -0.310 0.000 0.933 374 K CB -0.208 32.007 32.500 -0.476 0.000 0.714 374 K HN 0.222 nan 8.250 nan 0.000 0.438 375 I N 0.723 121.106 120.570 -0.310 0.000 2.202 375 I HA -0.244 3.928 4.170 0.003 0.000 0.242 375 I C 2.172 178.257 176.117 -0.053 0.000 1.091 375 I CA 1.260 62.400 61.300 -0.267 0.000 1.368 375 I CB -0.520 37.240 38.000 -0.400 0.000 1.058 375 I HN 0.138 nan 8.210 nan 0.000 0.410 376 T N 0.395 114.961 114.554 0.021 0.000 2.597 376 T HA -0.244 4.108 4.350 0.003 0.000 0.267 376 T C 1.903 176.621 174.700 0.029 0.000 1.053 376 T CA 2.409 64.562 62.100 0.089 0.000 1.165 376 T CB -0.577 68.336 68.868 0.074 0.000 0.863 376 T HN 0.376 nan 8.240 nan 0.000 0.427 377 T N 1.441 115.987 114.554 -0.013 0.000 2.580 377 T HA -0.187 4.164 4.350 0.003 0.000 0.265 377 T C 1.922 176.614 174.700 -0.013 0.000 1.063 377 T CA 1.826 63.919 62.100 -0.011 0.000 1.170 377 T CB -0.530 68.321 68.868 -0.029 0.000 0.863 377 T HN 0.631 nan 8.240 nan 0.000 0.418 378 E N 0.571 120.755 120.200 -0.027 0.000 2.187 378 E HA -0.186 4.166 4.350 0.003 0.000 0.199 378 E C 2.148 178.716 176.600 -0.053 0.000 1.004 378 E CA 1.472 57.850 56.400 -0.035 0.000 0.813 378 E CB -0.128 29.566 29.700 -0.011 0.000 0.736 378 E HN 0.379 nan 8.360 nan 0.000 0.468 379 S N 0.180 115.914 115.700 0.057 0.000 2.371 379 S HA -0.054 4.418 4.470 0.003 0.000 0.224 379 S C 1.895 176.589 174.600 0.158 0.000 1.029 379 S CA 0.987 59.339 58.200 0.254 0.000 0.978 379 S CB -0.136 63.225 63.200 0.267 0.000 0.833 379 S HN 0.316 nan 8.310 nan 0.000 0.466 380 I N 1.328 121.938 120.570 0.066 0.000 2.394 380 I HA -0.110 4.062 4.170 0.003 0.000 0.251 380 I C 1.983 178.083 176.117 -0.028 0.000 1.136 380 I CA 0.743 62.066 61.300 0.038 0.000 1.425 380 I CB -0.376 37.642 38.000 0.031 0.000 1.079 380 I HN 0.141 nan 8.210 nan 0.000 0.425 381 V N 0.931 120.800 119.914 -0.075 0.000 2.427 381 V HA -0.216 3.906 4.120 0.003 0.000 0.248 381 V C 2.152 178.115 176.094 -0.218 0.000 1.051 381 V CA 1.672 63.905 62.300 -0.112 0.000 1.048 381 V CB -0.264 31.502 31.823 -0.095 0.000 0.666 381 V HN 0.352 nan 8.190 nan 0.000 0.456 382 I N -1.990 118.328 120.570 -0.421 0.000 2.628 382 I HA -0.052 4.120 4.170 0.003 0.000 0.255 382 I C 2.079 177.731 176.117 -0.775 0.000 1.119 382 I CA 1.139 61.967 61.300 -0.786 0.000 1.448 382 I CB -0.089 36.941 38.000 -1.616 0.000 1.133 382 I HN 0.375 nan 8.210 nan 0.000 0.438 383 W N 0.175 121.340 121.300 -0.224 0.000 2.901 383 W HA 0.353 5.014 4.660 0.003 0.000 0.281 383 W C 1.533 177.969 176.519 -0.138 0.000 1.167 383 W CA 0.765 57.929 57.345 -0.302 0.000 1.506 383 W CB -0.030 29.126 29.460 -0.508 0.000 0.985 383 W HN 0.312 nan 8.180 nan 0.000 0.590 384 G N 1.778 110.639 108.800 0.101 0.000 2.176 384 G HA2 -0.275 3.687 3.960 0.003 0.000 0.253 384 G HA3 -0.275 3.687 3.960 0.003 0.000 0.253 384 G C 0.216 175.167 174.900 0.084 0.000 0.979 384 G CA 0.740 45.885 45.100 0.074 0.000 0.641 384 G HN 0.342 nan 8.290 nan 0.000 0.530 385 K N -1.059 119.404 120.400 0.105 0.000 2.439 385 K HA 0.777 5.098 4.320 0.003 0.000 0.260 385 K C -0.800 175.824 176.600 0.040 0.000 1.032 385 K CA -0.468 55.856 56.287 0.062 0.000 0.882 385 K CB 1.544 34.071 32.500 0.046 0.000 1.420 385 K HN 0.328 nan 8.250 nan 0.000 0.455 386 T N 1.525 116.079 114.554 0.001 0.000 2.794 386 T HA 0.438 4.790 4.350 0.003 0.000 0.280 386 T C -2.287 172.308 174.700 -0.174 0.000 0.987 386 T CA -1.770 60.304 62.100 -0.042 0.000 0.993 386 T CB 0.889 69.771 68.868 0.024 0.000 0.939 386 T HN 0.499 nan 8.240 nan 0.000 0.449 387 P HA 0.393 nan 4.420 nan 0.000 0.279 387 P C -0.856 176.024 177.300 -0.700 0.000 1.276 387 P CA -0.752 62.037 63.100 -0.519 0.000 0.801 387 P CB 0.982 32.304 31.700 -0.630 0.000 1.127 388 K N 0.219 120.288 120.400 -0.552 0.000 2.144 388 K HA 0.429 4.751 4.320 0.003 0.000 0.270 388 K C -0.480 175.772 176.600 -0.580 0.000 1.005 388 K CA -0.193 55.846 56.287 -0.413 0.000 0.932 388 K CB 0.333 32.706 32.500 -0.212 0.000 1.021 388 K HN 0.303 nan 8.250 nan 0.000 0.462 389 F N 1.519 121.423 119.950 -0.077 0.000 2.469 389 F HA 0.321 4.850 4.527 0.004 0.000 0.332 389 F C 0.313 176.125 175.800 0.019 0.000 1.103 389 F CA -0.744 57.209 58.000 -0.078 0.000 0.979 389 F CB 1.501 40.419 39.000 -0.137 0.000 1.137 389 F HN 0.135 nan 8.300 nan 0.000 0.463 390 K N 5.162 125.675 120.400 0.189 0.000 2.347 390 K HA 0.538 4.860 4.320 0.003 0.000 0.262 390 K C -1.267 175.430 176.600 0.162 0.000 1.052 390 K CA -0.305 56.080 56.287 0.163 0.000 0.946 390 K CB 1.010 33.572 32.500 0.103 0.000 1.220 390 K HN 0.520 nan 8.250 nan 0.000 0.450 391 L N 4.577 125.920 121.223 0.201 0.000 2.322 391 L HA 0.406 4.748 4.340 0.003 0.000 0.281 391 L C -1.889 175.103 176.870 0.203 0.000 1.014 391 L CA -2.230 52.658 54.840 0.081 0.000 0.815 391 L CB 1.696 43.608 42.059 -0.245 0.000 1.247 391 L HN 0.372 nan 8.230 nan 0.000 0.421 392 P HA 0.116 nan 4.420 nan 0.000 0.232 392 P C -0.587 176.907 177.300 0.324 0.000 1.738 392 P CA 0.522 63.791 63.100 0.281 0.000 0.948 392 P CB 0.118 31.944 31.700 0.210 0.000 1.943 393 I N -0.286 120.513 120.570 0.383 0.000 2.644 393 I HA 0.229 4.401 4.170 0.003 0.000 0.291 393 I C -0.722 175.464 176.117 0.115 0.000 1.180 393 I CA -0.966 60.430 61.300 0.160 0.000 1.040 393 I CB 2.497 40.475 38.000 -0.036 0.000 1.255 393 I HN -0.252 nan 8.210 nan 0.000 0.422 394 Q N 6.000 125.697 119.800 -0.172 0.000 2.263 394 Q HA 0.048 4.390 4.340 0.003 0.000 0.289 394 Q C 0.768 176.832 176.000 0.106 0.000 1.061 394 Q CA 0.206 55.811 55.803 -0.330 0.000 0.927 394 Q CB 0.837 29.406 28.738 -0.281 0.000 1.154 394 Q HN 0.538 nan 8.270 nan 0.000 0.378 395 K N 2.440 122.919 120.400 0.132 0.000 2.218 395 K HA -0.208 4.114 4.320 0.003 0.000 0.205 395 K C 1.324 178.099 176.600 0.292 0.000 1.046 395 K CA 1.161 57.628 56.287 0.301 0.000 0.933 395 K CB 0.361 32.885 32.500 0.039 0.000 0.728 395 K HN 0.460 nan 8.250 nan 0.000 0.454 396 E N -0.206 120.076 120.200 0.136 0.000 2.112 396 E HA -0.042 4.310 4.350 0.003 0.000 0.190 396 E C 1.746 178.432 176.600 0.143 0.000 0.979 396 E CA 1.121 57.592 56.400 0.118 0.000 0.814 396 E CB -0.149 29.571 29.700 0.033 0.000 0.762 396 E HN 0.159 nan 8.360 nan 0.000 0.460 397 T N 0.748 115.374 114.554 0.119 0.000 2.607 397 T HA -0.214 4.138 4.350 0.003 0.000 0.267 397 T C 1.423 176.257 174.700 0.223 0.000 1.049 397 T CA 1.536 63.698 62.100 0.104 0.000 1.162 397 T CB -0.680 68.217 68.868 0.048 0.000 0.863 397 T HN 0.441 nan 8.240 nan 0.000 0.424 398 W N 2.195 123.601 121.300 0.177 0.000 2.335 398 W HA -0.183 4.479 4.660 0.003 0.000 0.311 398 W C 2.198 179.008 176.519 0.484 0.000 1.213 398 W CA 1.810 59.343 57.345 0.313 0.000 1.274 398 W CB -0.390 29.272 29.460 0.336 0.000 1.148 398 W HN 0.436 nan 8.180 nan 0.000 0.498 399 E N -0.309 120.172 120.200 0.468 0.000 2.058 399 E HA -0.230 4.122 4.350 0.003 0.000 0.194 399 E C 2.059 178.567 176.600 -0.152 0.000 0.997 399 E CA 2.656 59.237 56.400 0.301 0.000 0.801 399 E CB -0.346 29.546 29.700 0.319 0.000 0.746 399 E HN 0.089 nan 8.360 nan 0.000 0.450 400 T N 1.227 115.759 114.554 -0.036 0.000 2.635 400 T HA -0.248 4.104 4.350 0.003 0.000 0.267 400 T C 1.247 175.855 174.700 -0.153 0.000 1.040 400 T CA 1.550 63.592 62.100 -0.098 0.000 1.156 400 T CB -0.773 68.090 68.868 -0.009 0.000 0.863 400 T HN 0.464 nan 8.240 nan 0.000 0.430 401 W N 1.891 123.013 121.300 -0.296 0.000 2.277 401 W HA -0.221 4.441 4.660 0.002 0.000 0.330 401 W C 2.462 178.736 176.519 -0.407 0.000 1.263 401 W CA 1.747 58.873 57.345 -0.366 0.000 1.211 401 W CB -0.595 28.603 29.460 -0.437 0.000 1.167 401 W HN 0.524 nan 8.180 nan 0.000 0.459 402 W N 2.388 123.196 121.300 -0.820 0.000 2.387 402 W HA -0.160 4.501 4.660 0.003 0.000 0.272 402 W C 1.609 177.862 176.519 -0.442 0.000 1.224 402 W CA 2.004 58.878 57.345 -0.785 0.000 1.210 402 W CB -1.608 27.462 29.460 -0.652 0.000 1.125 402 W HN 0.016 nan 8.180 nan 0.000 0.572 403 T N -2.639 111.218 114.554 -1.161 0.000 3.107 403 T HA 0.102 4.454 4.350 0.003 0.000 0.249 403 T C 1.236 175.604 174.700 -0.555 0.000 1.096 403 T CA 0.525 61.986 62.100 -1.066 0.000 1.012 403 T CB 0.118 68.340 68.868 -1.077 0.000 0.977 403 T HN 0.024 nan 8.240 nan 0.000 0.527 404 E N -0.431 119.479 120.200 -0.484 0.000 2.536 404 E HA 0.196 4.548 4.350 0.003 0.000 0.220 404 E C -0.564 175.862 176.600 -0.290 0.000 0.876 404 E CA -0.264 55.955 56.400 -0.303 0.000 1.190 404 E CB 0.348 29.928 29.700 -0.200 0.000 1.191 404 E HN 0.521 nan 8.360 nan 0.000 0.557 405 Y N 1.476 121.290 120.300 -0.810 0.000 2.346 405 Y HA 0.003 4.554 4.550 0.003 0.000 0.330 405 Y C 0.938 176.479 175.900 -0.597 0.000 1.178 405 Y CA -0.866 56.607 58.100 -1.045 0.000 1.331 405 Y CB 0.346 37.708 38.460 -1.831 0.000 1.253 405 Y HN 0.015 nan 8.280 nan 0.000 0.529 406 W N 2.145 123.031 121.300 -0.690 0.000 2.800 406 W HA 0.172 4.834 4.660 0.003 0.000 0.249 406 W C -0.168 176.028 176.519 -0.537 0.000 1.294 406 W CA -0.199 56.834 57.345 -0.521 0.000 1.402 406 W CB -0.338 28.887 29.460 -0.391 0.000 1.126 406 W HN 0.286 nan 8.180 nan 0.000 0.652 407 Q N 1.268 120.376 119.800 -1.154 0.000 2.227 407 Q HA 0.495 4.837 4.340 0.003 0.000 0.245 407 Q C 0.097 175.943 176.000 -0.258 0.000 0.926 407 Q CA -0.258 55.207 55.803 -0.563 0.000 0.895 407 Q CB 1.499 29.871 28.738 -0.610 0.000 1.230 407 Q HN 0.109 nan 8.270 nan 0.000 0.450 408 A N 1.172 123.945 122.820 -0.078 0.000 2.425 408 A HA 0.466 4.788 4.320 0.003 0.000 0.242 408 A C 0.212 177.851 177.584 0.090 0.000 1.077 408 A CA 0.321 52.372 52.037 0.023 0.000 0.781 408 A CB 0.625 19.646 19.000 0.036 0.000 1.020 408 A HN 0.657 nan 8.150 nan 0.000 0.494 409 T N -0.287 114.371 114.554 0.174 0.000 2.830 409 T HA 0.517 4.869 4.350 0.003 0.000 0.322 409 T C -2.111 172.847 174.700 0.429 0.000 1.501 409 T CA -0.176 62.091 62.100 0.277 0.000 1.036 409 T CB 0.720 69.746 68.868 0.264 0.000 1.379 409 T HN 1.558 nan 8.240 nan 0.000 0.493 410 W N 4.579 126.031 121.300 0.253 0.000 3.319 410 W HA 0.632 5.294 4.660 0.003 0.000 0.300 410 W C -2.648 173.929 176.519 0.098 0.000 1.244 410 W CA -0.828 56.649 57.345 0.221 0.000 1.193 410 W CB 0.860 30.340 29.460 0.035 0.000 1.359 410 W HN 0.612 nan 8.180 nan 0.000 0.568 411 I N 4.900 124.842 120.570 -1.047 0.000 2.608 411 I HA 0.387 4.559 4.170 0.003 0.000 0.295 411 I C -1.932 173.117 176.117 -1.781 0.000 1.049 411 I CA -2.527 57.999 61.300 -1.289 0.000 1.063 411 I CB 1.442 38.633 38.000 -1.348 0.000 1.248 411 I HN 0.188 nan 8.210 nan 0.000 0.424 412 P HA 0.048 nan 4.420 nan 0.000 0.306 412 P C -0.148 177.084 177.300 -0.112 0.000 1.301 412 P CA -0.417 62.245 63.100 -0.730 0.000 0.744 412 P CB 0.408 31.994 31.700 -0.190 0.000 1.400 413 E N 0.786 121.021 120.200 0.059 0.000 2.415 413 E HA 0.035 4.387 4.350 0.003 0.000 0.260 413 E C -0.952 175.725 176.600 0.128 0.000 1.016 413 E CA 0.056 56.488 56.400 0.052 0.000 0.924 413 E CB 0.078 29.792 29.700 0.024 0.000 0.961 413 E HN 0.331 nan 8.360 nan 0.000 0.459 414 W N 3.108 124.359 121.300 -0.082 0.000 3.167 414 W HA 0.546 5.208 4.660 0.004 0.000 0.324 414 W C -1.367 175.133 176.519 -0.032 0.000 1.230 414 W CA -0.933 56.378 57.345 -0.056 0.000 1.184 414 W CB 0.563 29.945 29.460 -0.129 0.000 1.414 414 W HN 0.264 nan 8.180 nan 0.000 0.551 415 E N 1.490 121.792 120.200 0.170 0.000 2.277 415 E HA 0.465 4.817 4.350 0.003 0.000 0.266 415 E C -1.250 175.534 176.600 0.306 0.000 0.901 415 E CA -0.966 55.449 56.400 0.024 0.000 0.782 415 E CB 2.358 32.060 29.700 0.003 0.000 1.228 415 E HN 0.277 nan 8.360 nan 0.000 0.424 416 F N 2.540 122.548 119.950 0.097 0.000 2.443 416 F HA 0.471 5.000 4.527 0.003 0.000 0.353 416 F C -0.707 175.180 175.800 0.144 0.000 1.101 416 F CA -0.690 57.445 58.000 0.225 0.000 1.226 416 F CB 0.661 39.764 39.000 0.171 0.000 1.140 416 F HN 0.166 nan 8.300 nan 0.000 0.557 417 V N 7.369 126.794 119.914 -0.816 0.000 2.525 417 V HA 0.316 4.437 4.120 0.003 0.000 0.299 417 V C -0.599 174.883 176.094 -1.020 0.000 1.034 417 V CA -0.800 61.035 62.300 -0.775 0.000 0.863 417 V CB 1.425 33.124 31.823 -0.207 0.000 0.999 417 V HN 0.848 nan 8.190 nan 0.000 0.423 418 N N 4.380 122.559 118.700 -0.868 0.000 3.254 418 N HA 0.077 4.818 4.740 0.003 0.000 0.308 418 N C -0.082 175.398 175.510 -0.049 0.000 1.281 418 N CA 0.238 53.140 53.050 -0.247 0.000 1.212 418 N CB 0.207 38.686 38.487 -0.013 0.000 1.478 418 N HN 0.749 nan 8.380 nan 0.000 0.548 419 T N 1.577 116.118 114.554 -0.022 0.000 3.149 419 T HA 0.383 4.735 4.350 0.003 0.000 0.373 419 T C -2.616 172.120 174.700 0.060 0.000 1.364 419 T CA -1.926 60.186 62.100 0.020 0.000 1.110 419 T CB 0.367 69.244 68.868 0.015 0.000 1.127 419 T HN 0.140 nan 8.240 nan 0.000 0.576 420 P HA 0.097 nan 4.420 nan 0.000 0.264 420 P C -1.997 175.328 177.300 0.042 0.000 1.179 420 P CA -0.724 62.414 63.100 0.062 0.000 0.763 420 P CB 0.021 31.753 31.700 0.053 0.000 0.806 421 P HA 0.171 nan 4.420 nan 0.000 0.273 421 P C -0.978 176.366 177.300 0.073 0.000 1.250 421 P CA 0.202 63.329 63.100 0.045 0.000 0.793 421 P CB 0.757 32.468 31.700 0.018 0.000 1.011 422 L N -0.064 121.203 121.223 0.073 0.000 2.381 422 L HA 0.383 4.724 4.340 0.003 0.000 0.268 422 L C -0.032 176.866 176.870 0.047 0.000 0.997 422 L CA -1.455 53.442 54.840 0.095 0.000 0.818 422 L CB 2.221 44.342 42.059 0.104 0.000 1.310 422 L HN 0.076 nan 8.230 nan 0.000 0.416 423 V N 3.046 123.010 119.914 0.083 0.000 2.614 423 V HA 0.355 4.477 4.120 0.003 0.000 0.291 423 V C 0.034 176.082 176.094 -0.077 0.000 1.049 423 V CA -0.147 62.187 62.300 0.056 0.000 1.038 423 V CB 1.081 32.988 31.823 0.140 0.000 0.980 423 V HN 0.877 nan 8.190 nan 0.000 0.481 424 K N 4.123 124.403 120.400 -0.201 0.000 2.587 424 K HA 0.545 4.867 4.320 0.003 0.000 0.276 424 K C -1.699 174.645 176.600 -0.427 0.000 0.956 424 K CA -1.036 55.058 56.287 -0.322 0.000 0.857 424 K CB 1.371 33.609 32.500 -0.435 0.000 1.431 424 K HN 0.370 nan 8.250 nan 0.000 0.420 425 L N 2.208 123.257 121.223 -0.290 0.000 2.410 425 L HA 0.172 4.514 4.340 0.003 0.000 0.273 425 L C 0.174 176.924 176.870 -0.200 0.000 1.152 425 L CA -0.478 54.244 54.840 -0.196 0.000 0.855 425 L CB 0.140 42.109 42.059 -0.150 0.000 1.129 425 L HN 0.698 nan 8.230 nan 0.000 0.463 426 W N 3.198 124.538 121.300 0.067 0.000 3.077 426 W HA 0.061 4.723 4.660 0.004 0.000 0.245 426 W C -0.122 176.635 176.519 0.397 0.000 1.316 426 W CA -0.157 57.320 57.345 0.219 0.000 1.537 426 W CB -0.373 29.227 29.460 0.235 0.000 1.131 426 W HN 0.504 nan 8.180 nan 0.000 0.695 427 Y N -2.434 117.962 120.300 0.159 0.000 2.841 427 Y HA 0.475 5.026 4.550 0.003 0.000 0.373 427 Y C -1.362 174.593 175.900 0.091 0.000 1.170 427 Y CA -2.576 55.590 58.100 0.110 0.000 1.196 427 Y CB 0.226 38.758 38.460 0.121 0.000 1.433 427 Y HN -0.192 nan 8.280 nan 0.000 0.479 428 Q N 1.660 121.502 119.800 0.069 0.000 2.359 428 Q HA 0.682 5.024 4.340 0.003 0.000 0.274 428 Q C -1.998 174.055 176.000 0.087 0.000 1.074 428 Q CA -0.683 55.106 55.803 -0.023 0.000 0.810 428 Q CB 2.195 30.934 28.738 0.002 0.000 1.342 428 Q HN 0.857 nan 8.270 nan 0.000 0.427 429 L N 2.877 124.139 121.223 0.065 0.000 2.397 429 L HA 0.348 4.690 4.340 0.003 0.000 0.271 429 L C 0.511 177.441 176.870 0.101 0.000 1.148 429 L CA -0.713 54.188 54.840 0.101 0.000 0.825 429 L CB 0.701 42.793 42.059 0.056 0.000 1.117 429 L HN 0.612 nan 8.230 nan 0.000 0.456 430 E N 2.394 122.692 120.200 0.164 0.000 2.415 430 E HA -0.007 4.345 4.350 0.003 0.000 0.262 430 E C 0.601 177.357 176.600 0.260 0.000 1.038 430 E CA 0.115 56.640 56.400 0.209 0.000 0.921 430 E CB 0.968 30.823 29.700 0.259 0.000 0.950 430 E HN 0.456 nan 8.360 nan 0.000 0.438 431 K N 1.245 121.762 120.400 0.194 0.000 2.116 431 K HA -0.040 4.282 4.320 0.003 0.000 0.203 431 K C 0.533 177.322 176.600 0.314 0.000 1.052 431 K CA 0.777 57.171 56.287 0.179 0.000 0.952 431 K CB 0.212 32.767 32.500 0.090 0.000 0.729 431 K HN 0.256 nan 8.250 nan 0.000 0.446 432 E N 0.407 120.744 120.200 0.229 0.000 2.277 432 E HA 0.236 4.588 4.350 0.003 0.000 0.266 432 E C -2.687 173.677 176.600 -0.393 0.000 0.901 432 E CA -2.834 53.592 56.400 0.043 0.000 0.782 432 E CB 1.472 31.166 29.700 -0.010 0.000 1.228 432 E HN -0.160 nan 8.360 nan 0.000 0.424 433 P HA 0.014 nan 4.420 nan 0.000 0.266 433 P C -0.585 176.478 177.300 -0.395 0.000 1.193 433 P CA 0.052 62.541 63.100 -1.017 0.000 0.770 433 P CB 0.489 31.777 31.700 -0.686 0.000 0.836 434 I N 2.530 122.949 120.570 -0.252 0.000 2.325 434 I HA 0.072 4.244 4.170 0.003 0.000 0.291 434 I C 0.554 176.626 176.117 -0.074 0.000 1.019 434 I CA -0.555 60.684 61.300 -0.101 0.000 1.302 434 I CB 0.799 38.782 38.000 -0.029 0.000 1.401 434 I HN 0.092 nan 8.210 nan 0.000 0.485 435 V N 5.527 125.408 119.914 -0.055 0.000 2.872 435 V HA 0.262 4.384 4.120 0.003 0.000 0.307 435 V C 1.355 177.439 176.094 -0.017 0.000 1.072 435 V CA 0.031 62.310 62.300 -0.036 0.000 1.148 435 V CB 0.209 32.016 31.823 -0.028 0.000 0.954 435 V HN 1.112 nan 8.190 nan 0.000 0.490 436 G N 2.714 111.508 108.800 -0.010 0.000 2.366 436 G HA2 0.108 4.070 3.960 0.003 0.000 0.299 436 G HA3 0.108 4.070 3.960 0.003 0.000 0.299 436 G C 0.059 174.964 174.900 0.009 0.000 1.020 436 G CA 0.332 45.431 45.100 -0.001 0.000 1.026 436 G HN 1.750 nan 8.290 nan 0.000 0.512 437 A N -0.202 122.627 122.820 0.015 0.000 2.449 437 A HA 0.745 5.067 4.320 0.003 0.000 0.302 437 A C 0.200 177.816 177.584 0.054 0.000 1.048 437 A CA -0.594 51.467 52.037 0.041 0.000 0.708 437 A CB 1.053 20.082 19.000 0.049 0.000 1.274 437 A HN 0.393 nan 8.150 nan 0.000 0.410 438 E N 1.486 121.730 120.200 0.074 0.000 2.694 438 E HA 0.028 4.380 4.350 0.003 0.000 0.250 438 E C -0.414 176.240 176.600 0.090 0.000 0.963 438 E CA 0.814 57.226 56.400 0.020 0.000 0.949 438 E CB 0.209 29.924 29.700 0.025 0.000 0.911 438 E HN 0.511 nan 8.360 nan 0.000 0.500 439 T N 4.908 119.471 114.554 0.015 0.000 2.891 439 T HA 0.210 4.562 4.350 0.003 0.000 0.315 439 T C -0.239 174.541 174.700 0.132 0.000 1.054 439 T CA -0.428 61.743 62.100 0.118 0.000 0.958 439 T CB -0.329 68.637 68.868 0.163 0.000 1.008 439 T HN 0.169 nan 8.240 nan 0.000 0.521 440 F N 3.058 123.042 119.950 0.057 0.000 2.438 440 F HA 0.286 4.815 4.527 0.003 0.000 0.360 440 F C 0.468 176.327 175.800 0.097 0.000 1.118 440 F CA -1.164 56.885 58.000 0.080 0.000 1.164 440 F CB -0.083 38.871 39.000 -0.077 0.000 1.131 440 F HN 0.523 nan 8.300 nan 0.000 0.527 441 Y N 3.223 123.605 120.300 0.136 0.000 2.393 441 Y HA 0.465 5.016 4.550 0.002 0.000 0.338 441 Y C 0.290 176.282 175.900 0.154 0.000 1.029 441 Y CA -0.981 57.184 58.100 0.109 0.000 1.239 441 Y CB 0.823 39.310 38.460 0.045 0.000 1.170 441 Y HN 0.383 nan 8.280 nan 0.000 0.515 442 V N 0.263 120.314 119.914 0.227 0.000 2.735 442 V HA 0.806 4.928 4.120 0.003 0.000 0.310 442 V C -1.243 174.922 176.094 0.118 0.000 1.061 442 V CA -0.375 62.047 62.300 0.204 0.000 0.913 442 V CB 2.120 34.054 31.823 0.186 0.000 1.005 442 V HN 0.742 nan 8.190 nan 0.000 0.428 443 D N 1.228 121.691 120.400 0.105 0.000 2.838 443 D HA 0.881 5.523 4.640 0.003 0.000 0.334 443 D C -0.317 176.022 176.300 0.067 0.000 1.315 443 D CA 0.611 54.650 54.000 0.064 0.000 0.917 443 D CB 2.033 42.849 40.800 0.025 0.000 1.435 443 D HN 1.263 nan 8.370 nan 0.000 0.517 444 G N -1.258 107.575 108.800 0.055 0.000 2.523 444 G HA2 0.780 4.742 3.960 0.003 0.000 0.291 444 G HA3 0.780 4.742 3.960 0.003 0.000 0.291 444 G C -1.778 173.152 174.900 0.051 0.000 1.450 444 G CA 0.059 45.191 45.100 0.053 0.000 0.790 444 G HN 0.741 nan 8.290 nan 0.000 0.496 445 A N -1.235 121.612 122.820 0.046 0.000 2.581 445 A HA 1.134 5.456 4.320 0.003 0.000 0.290 445 A C -0.570 177.039 177.584 0.042 0.000 1.119 445 A CA 0.172 52.238 52.037 0.048 0.000 0.670 445 A CB 1.286 20.312 19.000 0.043 0.000 1.280 445 A HN 2.636 nan 8.150 nan 0.000 0.425 446 A N 0.041 122.885 122.820 0.041 0.000 2.610 446 A HA 0.723 5.045 4.320 0.003 0.000 0.291 446 A C -1.183 176.418 177.584 0.029 0.000 1.086 446 A CA -0.356 51.701 52.037 0.033 0.000 0.677 446 A CB 0.967 19.987 19.000 0.034 0.000 1.278 446 A HN 0.948 nan 8.150 nan 0.000 0.414 447 N N 0.412 119.126 118.700 0.023 0.000 2.457 447 N HA 0.203 4.945 4.740 0.003 0.000 0.250 447 N C 0.716 176.236 175.510 0.016 0.000 0.982 447 N CA -0.587 52.475 53.050 0.019 0.000 0.941 447 N CB 0.644 39.141 38.487 0.016 0.000 1.120 447 N HN 0.665 nan 8.380 nan 0.000 0.505 448 R N 2.087 122.596 120.500 0.015 0.000 2.362 448 R HA -0.023 4.318 4.340 0.003 0.000 0.204 448 R C -0.236 176.070 176.300 0.010 0.000 1.088 448 R CA 0.717 56.824 56.100 0.012 0.000 1.121 448 R CB 0.027 30.332 30.300 0.009 0.000 0.954 448 R HN 0.557 nan 8.270 nan 0.000 0.478 449 E N -0.250 119.956 120.200 0.010 0.000 2.502 449 E HA -0.032 4.320 4.350 0.003 0.000 0.206 449 E C 1.440 178.045 176.600 0.009 0.000 0.821 449 E CA 1.107 57.512 56.400 0.009 0.000 1.354 449 E CB 0.570 30.275 29.700 0.008 0.000 1.336 449 E HN 0.380 nan 8.360 nan 0.000 0.675 450 T N -1.399 113.161 114.554 0.010 0.000 3.037 450 T HA 0.113 4.465 4.350 0.003 0.000 0.251 450 T C 0.712 175.419 174.700 0.012 0.000 1.079 450 T CA 0.122 62.228 62.100 0.010 0.000 1.067 450 T CB 0.143 69.017 68.868 0.010 0.000 0.948 450 T HN -0.140 nan 8.240 nan 0.000 0.496 451 K N 0.412 120.820 120.400 0.013 0.000 3.407 451 K HA -0.114 4.208 4.320 0.003 0.000 0.312 451 K C -0.035 176.575 176.600 0.018 0.000 1.302 451 K CA 0.428 56.724 56.287 0.015 0.000 0.931 451 K CB -2.664 29.845 32.500 0.014 0.000 1.257 451 K HN 0.530 nan 8.250 nan 0.000 0.454 452 L N 0.069 121.302 121.223 0.017 0.000 2.421 452 L HA 0.623 4.964 4.340 0.003 0.000 0.263 452 L C 1.030 177.913 176.870 0.021 0.000 1.122 452 L CA 0.015 54.865 54.840 0.017 0.000 0.804 452 L CB 1.429 43.496 42.059 0.014 0.000 1.150 452 L HN 0.210 nan 8.230 nan 0.000 0.457 453 G N 0.777 109.590 108.800 0.022 0.000 2.759 453 G HA2 0.520 4.482 3.960 0.003 0.000 0.297 453 G HA3 0.520 4.482 3.960 0.003 0.000 0.297 453 G C -1.685 173.229 174.900 0.024 0.000 1.434 453 G CA -0.638 44.478 45.100 0.027 0.000 0.980 453 G HN 0.419 nan 8.290 nan 0.000 0.531 454 K N 0.474 120.888 120.400 0.023 0.000 2.413 454 K HA 0.690 5.012 4.320 0.003 0.000 0.257 454 K C -0.606 176.009 176.600 0.025 0.000 0.946 454 K CA -0.685 55.612 56.287 0.017 0.000 0.823 454 K CB 2.581 35.083 32.500 0.004 0.000 1.109 454 K HN 0.646 nan 8.250 nan 0.000 0.427 455 A N 2.145 124.984 122.820 0.031 0.000 2.304 455 A HA 0.791 5.113 4.320 0.003 0.000 0.314 455 A C -0.337 177.267 177.584 0.034 0.000 1.187 455 A CA -0.588 51.478 52.037 0.050 0.000 0.810 455 A CB 1.262 20.308 19.000 0.076 0.000 1.183 455 A HN 0.770 nan 8.150 nan 0.000 0.487 456 G N 0.763 109.585 108.800 0.037 0.000 2.660 456 G HA2 0.679 4.640 3.960 0.003 0.000 0.294 456 G HA3 0.679 4.640 3.960 0.003 0.000 0.294 456 G C -1.159 173.791 174.900 0.082 0.000 1.369 456 G CA -0.520 44.567 45.100 -0.022 0.000 0.912 456 G HN 1.310 nan 8.290 nan 0.000 0.479 457 Y N -1.170 119.187 120.300 0.094 0.000 2.634 457 Y HA 0.845 5.397 4.550 0.003 0.000 0.340 457 Y C -0.929 175.030 175.900 0.097 0.000 1.058 457 Y CA -2.118 56.069 58.100 0.144 0.000 1.081 457 Y CB 1.970 40.590 38.460 0.266 0.000 1.295 457 Y HN 1.069 nan 8.280 nan 0.000 0.487 458 V N 1.118 121.286 119.914 0.423 0.000 2.924 458 V HA 0.776 4.898 4.120 0.003 0.000 0.300 458 V C -0.985 175.173 176.094 0.105 0.000 1.227 458 V CA 0.333 62.751 62.300 0.196 0.000 0.954 458 V CB 1.641 33.485 31.823 0.035 0.000 1.055 458 V HN 1.518 nan 8.190 nan 0.000 0.429 459 T N 1.865 116.385 114.554 -0.056 0.000 2.927 459 T HA 0.456 4.807 4.350 0.003 0.000 0.286 459 T C 0.934 175.543 174.700 -0.152 0.000 1.040 459 T CA -0.107 61.863 62.100 -0.217 0.000 1.010 459 T CB 1.563 70.084 68.868 -0.578 0.000 1.177 459 T HN 0.994 nan 8.240 nan 0.000 0.546 460 N N 0.296 118.922 118.700 -0.123 0.000 2.409 460 N HA -0.070 4.672 4.740 0.003 0.000 0.179 460 N C 1.039 176.494 175.510 -0.091 0.000 1.032 460 N CA 0.557 53.547 53.050 -0.100 0.000 0.898 460 N CB -0.255 38.209 38.487 -0.038 0.000 0.971 460 N HN 0.621 nan 8.380 nan 0.000 0.441 461 K N -0.093 120.245 120.400 -0.105 0.000 2.522 461 K HA 0.127 4.449 4.320 0.003 0.000 0.194 461 K C 0.597 177.156 176.600 -0.069 0.000 1.026 461 K CA 0.408 56.648 56.287 -0.078 0.000 1.119 461 K CB -0.055 32.398 32.500 -0.078 0.000 0.856 461 K HN 0.443 nan 8.250 nan 0.000 0.513 462 G N 1.740 110.493 108.800 -0.077 0.000 2.225 462 G HA2 -0.331 3.631 3.960 0.003 0.000 0.254 462 G HA3 -0.331 3.631 3.960 0.003 0.000 0.254 462 G C 0.173 175.051 174.900 -0.037 0.000 0.988 462 G CA 0.022 45.088 45.100 -0.057 0.000 0.625 462 G HN 0.394 nan 8.290 nan 0.000 0.527 463 R N 0.809 121.290 120.500 -0.031 0.000 2.679 463 R HA 0.499 4.841 4.340 0.003 0.000 0.268 463 R C 0.027 176.379 176.300 0.087 0.000 1.044 463 R CA 0.721 56.839 56.100 0.030 0.000 1.105 463 R CB 0.289 30.621 30.300 0.054 0.000 0.989 463 R HN 0.486 nan 8.270 nan 0.000 0.447 464 Q N 1.899 121.747 119.800 0.080 0.000 2.527 464 Q HA 0.330 4.671 4.340 0.003 0.000 0.280 464 Q C -2.036 173.798 176.000 -0.277 0.000 0.977 464 Q CA -0.841 54.920 55.803 -0.069 0.000 0.837 464 Q CB 1.809 30.507 28.738 -0.066 0.000 1.454 464 Q HN 0.604 nan 8.270 nan 0.000 0.387 465 K N 1.539 121.603 120.400 -0.559 0.000 2.583 465 K HA 0.553 4.875 4.320 0.003 0.000 0.260 465 K C -2.123 174.221 176.600 -0.426 0.000 0.931 465 K CA -0.608 55.345 56.287 -0.558 0.000 0.849 465 K CB 1.950 33.896 32.500 -0.923 0.000 1.347 465 K HN 0.440 nan 8.250 nan 0.000 0.425 466 V N 1.191 120.972 119.914 -0.222 0.000 2.760 466 V HA 0.784 4.906 4.120 0.003 0.000 0.309 466 V C -1.531 174.516 176.094 -0.077 0.000 1.077 466 V CA -0.528 61.694 62.300 -0.131 0.000 0.910 466 V CB 1.860 33.632 31.823 -0.086 0.000 1.008 466 V HN 0.442 nan 8.190 nan 0.000 0.424 467 V N 6.106 125.995 119.914 -0.041 0.000 2.715 467 V HA 0.693 4.815 4.120 0.003 0.000 0.310 467 V C -2.335 173.760 176.094 0.002 0.000 1.054 467 V CA -1.680 60.612 62.300 -0.014 0.000 0.928 467 V CB 2.264 34.091 31.823 0.006 0.000 1.007 467 V HN 0.945 nan 8.190 nan 0.000 0.437 468 P HA 0.613 nan 4.420 nan 0.000 0.290 468 P C -1.587 175.725 177.300 0.019 0.000 1.275 468 P CA -0.600 62.506 63.100 0.010 0.000 0.841 468 P CB 1.850 33.553 31.700 0.005 0.000 1.042 469 L N 1.751 122.987 121.223 0.022 0.000 2.409 469 L HA 0.322 4.663 4.340 0.003 0.000 0.272 469 L C 1.845 178.729 176.870 0.023 0.000 0.980 469 L CA -0.203 54.654 54.840 0.028 0.000 0.826 469 L CB 1.605 43.686 42.059 0.036 0.000 1.268 469 L HN 0.451 nan 8.230 nan 0.000 0.407 470 T N -0.032 114.535 114.554 0.022 0.000 2.502 470 T HA -0.135 4.217 4.350 0.003 0.000 0.258 470 T C 0.499 175.210 174.700 0.018 0.000 1.146 470 T CA 1.542 63.653 62.100 0.018 0.000 1.208 470 T CB -0.459 68.420 68.868 0.017 0.000 0.864 470 T HN 0.619 nan 8.240 nan 0.000 0.402 471 N N 0.489 119.201 118.700 0.020 0.000 2.576 471 N HA 0.574 5.316 4.740 0.003 0.000 0.269 471 N C -1.015 174.509 175.510 0.024 0.000 1.058 471 N CA -0.624 52.437 53.050 0.019 0.000 0.860 471 N CB 2.111 40.608 38.487 0.016 0.000 1.249 471 N HN 0.413 nan 8.380 nan 0.000 0.525 472 T N -0.353 114.217 114.554 0.027 0.000 2.742 472 T HA 0.766 5.118 4.350 0.003 0.000 0.282 472 T C -0.979 173.739 174.700 0.031 0.000 1.025 472 T CA -0.485 61.634 62.100 0.033 0.000 1.020 472 T CB 1.029 69.922 68.868 0.041 0.000 1.317 472 T HN 0.617 nan 8.240 nan 0.000 0.538 473 T N 0.266 114.842 114.554 0.037 0.000 2.856 473 T HA 0.397 4.749 4.350 0.003 0.000 0.283 473 T C 1.084 175.809 174.700 0.042 0.000 1.008 473 T CA -0.829 61.289 62.100 0.030 0.000 0.997 473 T CB 1.320 70.200 68.868 0.019 0.000 0.992 473 T HN 0.545 nan 8.240 nan 0.000 0.454 474 N N 0.761 119.482 118.700 0.034 0.000 2.322 474 N HA -0.207 4.535 4.740 0.003 0.000 0.189 474 N C 1.359 176.914 175.510 0.074 0.000 1.012 474 N CA 1.576 54.656 53.050 0.049 0.000 0.880 474 N CB 0.013 38.525 38.487 0.041 0.000 0.967 474 N HN 0.645 nan 8.380 nan 0.000 0.439 475 Q N 0.554 120.392 119.800 0.063 0.000 2.008 475 Q HA 0.074 4.416 4.340 0.003 0.000 0.196 475 Q C 2.018 178.149 176.000 0.218 0.000 0.973 475 Q CA 1.071 56.955 55.803 0.135 0.000 0.826 475 Q CB -0.123 28.579 28.738 -0.060 0.000 0.894 475 Q HN 0.221 nan 8.270 nan 0.000 0.439 476 K N 0.214 120.713 120.400 0.166 0.000 2.089 476 K HA -0.223 4.099 4.320 0.003 0.000 0.210 476 K C 2.267 178.938 176.600 0.118 0.000 1.048 476 K CA 1.864 58.240 56.287 0.149 0.000 0.926 476 K CB -0.599 31.960 32.500 0.099 0.000 0.714 476 K HN 0.495 nan 8.250 nan 0.000 0.448 477 T N -0.655 113.960 114.554 0.102 0.000 2.635 477 T HA -0.236 4.116 4.350 0.003 0.000 0.267 477 T C 1.792 176.553 174.700 0.100 0.000 1.040 477 T CA 1.651 63.805 62.100 0.090 0.000 1.156 477 T CB -0.409 68.504 68.868 0.075 0.000 0.863 477 T HN 0.285 nan 8.240 nan 0.000 0.430 478 E N 0.741 121.008 120.200 0.113 0.000 2.130 478 E HA -0.069 4.283 4.350 0.003 0.000 0.196 478 E C 2.254 178.911 176.600 0.095 0.000 0.998 478 E CA 1.253 57.719 56.400 0.110 0.000 0.806 478 E CB -0.349 29.434 29.700 0.138 0.000 0.738 478 E HN 0.480 nan 8.360 nan 0.000 0.459 479 L N 0.579 121.860 121.223 0.097 0.000 1.976 479 L HA -0.264 4.078 4.340 0.003 0.000 0.209 479 L C 2.635 179.554 176.870 0.081 0.000 1.071 479 L CA 1.207 56.077 54.840 0.051 0.000 0.746 479 L CB -0.454 41.625 42.059 0.035 0.000 0.890 479 L HN 0.238 nan 8.230 nan 0.000 0.432 480 Q N -0.307 119.556 119.800 0.104 0.000 2.047 480 Q HA -0.311 4.031 4.340 0.003 0.000 0.211 480 Q C 2.216 178.324 176.000 0.180 0.000 1.005 480 Q CA 2.140 58.039 55.803 0.160 0.000 0.866 480 Q CB -0.737 28.080 28.738 0.133 0.000 0.938 480 Q HN 0.593 nan 8.270 nan 0.000 0.414 481 A N 1.339 124.243 122.820 0.140 0.000 1.870 481 A HA -0.253 4.069 4.320 0.003 0.000 0.219 481 A C 2.182 179.853 177.584 0.145 0.000 1.224 481 A CA 2.161 54.291 52.037 0.154 0.000 0.650 481 A CB -1.138 17.942 19.000 0.133 0.000 0.836 481 A HN 0.425 nan 8.150 nan 0.000 0.454 482 I N -1.926 118.707 120.570 0.105 0.000 2.315 482 I HA -0.294 3.878 4.170 0.003 0.000 0.251 482 I C 2.480 178.643 176.117 0.075 0.000 1.125 482 I CA 1.895 63.231 61.300 0.059 0.000 1.392 482 I CB -0.524 37.497 38.000 0.035 0.000 1.065 482 I HN 0.581 nan 8.210 nan 0.000 0.424 483 Y N 2.033 122.315 120.300 -0.030 0.000 2.109 483 Y HA -0.192 4.360 4.550 0.003 0.000 0.285 483 Y C 2.336 178.208 175.900 -0.047 0.000 1.131 483 Y CA 1.363 59.435 58.100 -0.046 0.000 1.121 483 Y CB -0.706 37.740 38.460 -0.023 0.000 0.987 483 Y HN -0.022 nan 8.280 nan 0.000 0.495 484 L N 0.117 121.316 121.223 -0.039 0.000 1.978 484 L HA -0.324 4.018 4.340 0.003 0.000 0.218 484 L C 2.767 179.539 176.870 -0.163 0.000 1.075 484 L CA 1.732 56.531 54.840 -0.068 0.000 0.767 484 L CB -1.489 40.699 42.059 0.215 0.000 0.890 484 L HN 0.299 nan 8.230 nan 0.000 0.434 485 A N -0.151 122.562 122.820 -0.178 0.000 1.986 485 A HA -0.189 4.133 4.320 0.003 0.000 0.220 485 A C 2.285 179.378 177.584 -0.817 0.000 1.171 485 A CA 1.758 53.395 52.037 -0.667 0.000 0.640 485 A CB -0.676 18.106 19.000 -0.363 0.000 0.811 485 A HN 0.424 nan 8.150 nan 0.000 0.451 486 L N -1.433 119.535 121.223 -0.426 0.000 2.162 486 L HA -0.155 4.187 4.340 0.003 0.000 0.205 486 L C 2.861 179.537 176.870 -0.322 0.000 1.086 486 L CA 0.957 55.594 54.840 -0.338 0.000 0.778 486 L CB -0.523 41.452 42.059 -0.140 0.000 0.928 486 L HN 0.510 nan 8.230 nan 0.000 0.446 487 Q N 0.238 119.821 119.800 -0.362 0.000 1.942 487 Q HA -0.208 4.134 4.340 0.003 0.000 0.203 487 Q C 1.386 177.242 176.000 -0.239 0.000 0.987 487 Q CA 1.671 57.279 55.803 -0.325 0.000 0.844 487 Q CB -0.201 28.272 28.738 -0.443 0.000 0.911 487 Q HN 0.395 nan 8.270 nan 0.000 0.423 488 D N 1.028 121.291 120.400 -0.229 0.000 2.403 488 D HA -0.055 4.587 4.640 0.003 0.000 0.227 488 D C 0.765 176.952 176.300 -0.188 0.000 0.995 488 D CA 0.473 54.398 54.000 -0.124 0.000 0.928 488 D CB -0.304 40.512 40.800 0.027 0.000 0.887 488 D HN 0.176 nan 8.370 nan 0.000 0.529 489 S N -0.917 114.541 115.700 -0.403 0.000 2.626 489 S HA 0.464 4.936 4.470 0.003 0.000 0.257 489 S C 1.117 175.650 174.600 -0.112 0.000 1.288 489 S CA -0.274 57.669 58.200 -0.427 0.000 0.980 489 S CB 1.493 64.355 63.200 -0.563 0.000 0.975 489 S HN 0.117 nan 8.310 nan 0.000 0.577 490 G N -0.701 108.084 108.800 -0.024 0.000 3.372 490 G HA2 0.426 4.388 3.960 0.003 0.000 0.178 490 G HA3 0.426 4.388 3.960 0.003 0.000 0.178 490 G C 0.231 175.124 174.900 -0.011 0.000 1.817 490 G CA -0.127 44.981 45.100 0.014 0.000 0.996 490 G HN 0.622 nan 8.290 nan 0.000 0.559 491 L N -0.829 120.399 121.223 0.009 0.000 2.840 491 L HA 0.458 4.800 4.340 0.003 0.000 0.249 491 L C 0.068 176.949 176.870 0.019 0.000 1.119 491 L CA 0.320 55.164 54.840 0.008 0.000 0.930 491 L CB 0.501 42.568 42.059 0.014 0.000 1.295 491 L HN 0.389 nan 8.230 nan 0.000 0.534 492 E N 0.190 120.407 120.200 0.029 0.000 2.316 492 E HA 0.550 4.902 4.350 0.003 0.000 0.254 492 E C -1.367 175.269 176.600 0.060 0.000 0.902 492 E CA -0.344 56.081 56.400 0.042 0.000 0.801 492 E CB 2.190 31.913 29.700 0.038 0.000 1.270 492 E HN -0.024 nan 8.360 nan 0.000 0.414 493 V N 0.179 120.132 119.914 0.064 0.000 3.040 493 V HA 0.640 4.762 4.120 0.003 0.000 0.312 493 V C -0.723 175.449 176.094 0.131 0.000 1.115 493 V CA -1.048 61.313 62.300 0.102 0.000 0.998 493 V CB 2.389 34.219 31.823 0.011 0.000 1.042 493 V HN 0.459 nan 8.190 nan 0.000 0.433 494 N N 2.015 120.824 118.700 0.183 0.000 2.354 494 N HA 0.689 5.431 4.740 0.003 0.000 0.287 494 N C -1.289 174.332 175.510 0.185 0.000 1.016 494 N CA -0.215 52.950 53.050 0.192 0.000 0.871 494 N CB 2.416 40.972 38.487 0.115 0.000 1.299 494 N HN 0.766 nan 8.380 nan 0.000 0.482 495 I N 1.739 122.394 120.570 0.141 0.000 2.439 495 I HA 0.248 4.420 4.170 0.003 0.000 0.283 495 I C 0.096 176.208 176.117 -0.008 0.000 1.023 495 I CA -1.127 60.212 61.300 0.066 0.000 1.100 495 I CB 1.893 39.910 38.000 0.029 0.000 1.238 495 I HN 0.158 nan 8.210 nan 0.000 0.445 496 V N 2.826 122.664 119.914 -0.127 0.000 2.612 496 V HA 0.846 4.968 4.120 0.003 0.000 0.301 496 V C -0.375 175.652 176.094 -0.112 0.000 1.046 496 V CA 0.139 62.334 62.300 -0.174 0.000 0.946 496 V CB 1.841 33.426 31.823 -0.396 0.000 1.003 496 V HN 0.818 nan 8.190 nan 0.000 0.459 497 T N 1.562 116.052 114.554 -0.106 0.000 2.816 497 T HA 0.495 4.847 4.350 0.003 0.000 0.299 497 T C -0.405 174.124 174.700 -0.286 0.000 1.230 497 T CA 0.302 62.341 62.100 -0.103 0.000 1.007 497 T CB 1.993 70.852 68.868 -0.015 0.000 1.289 497 T HN 1.022 nan 8.240 nan 0.000 0.508 498 D N 0.024 120.259 120.400 -0.274 0.000 2.441 498 D HA 0.214 4.856 4.640 0.003 0.000 0.210 498 D C 0.575 176.794 176.300 -0.136 0.000 1.102 498 D CA -0.075 53.627 54.000 -0.496 0.000 0.840 498 D CB 0.149 40.766 40.800 -0.306 0.000 0.990 498 D HN 0.276 nan 8.370 nan 0.000 0.505 499 S N 0.507 116.238 115.700 0.051 0.000 2.400 499 S HA 0.090 4.562 4.470 0.003 0.000 0.295 499 S C 1.079 175.880 174.600 0.334 0.000 1.113 499 S CA -0.448 57.880 58.200 0.213 0.000 1.064 499 S CB 0.648 63.948 63.200 0.167 0.000 0.990 499 S HN 0.125 nan 8.310 nan 0.000 0.502 500 Q N 3.641 123.711 119.800 0.451 0.000 2.046 500 Q HA -0.165 4.177 4.340 0.003 0.000 0.200 500 Q C 1.354 177.463 176.000 0.182 0.000 0.975 500 Q CA 1.569 57.543 55.803 0.285 0.000 0.836 500 Q CB -0.458 28.373 28.738 0.156 0.000 0.896 500 Q HN 0.972 nan 8.270 nan 0.000 0.428 501 Y N 1.789 122.154 120.300 0.108 0.000 2.030 501 Y HA -0.384 4.170 4.550 0.007 0.000 0.272 501 Y C 2.230 178.179 175.900 0.081 0.000 1.185 501 Y CA 1.674 59.826 58.100 0.086 0.000 1.120 501 Y CB -0.861 37.651 38.460 0.087 0.000 0.955 501 Y HN 0.102 nan 8.280 nan 0.000 0.495 502 A N 0.361 123.067 122.820 -0.191 0.000 1.828 502 A HA -0.194 4.128 4.320 0.003 0.000 0.215 502 A C 2.257 179.751 177.584 -0.151 0.000 1.203 502 A CA 1.802 53.665 52.037 -0.290 0.000 0.614 502 A CB -1.569 17.385 19.000 -0.076 0.000 0.844 502 A HN 0.569 nan 8.150 nan 0.000 0.445 503 L N 0.323 121.538 121.223 -0.012 0.000 2.085 503 L HA -0.226 4.116 4.340 0.003 0.000 0.218 503 L C 2.372 179.222 176.870 -0.033 0.000 1.080 503 L CA 2.659 57.505 54.840 0.010 0.000 0.776 503 L CB -1.161 40.956 42.059 0.096 0.000 0.891 503 L HN 0.395 nan 8.230 nan 0.000 0.437 504 G N -0.616 108.153 108.800 -0.051 0.000 2.459 504 G HA2 -0.271 3.690 3.960 0.003 0.000 0.217 504 G HA3 -0.271 3.690 3.960 0.003 0.000 0.217 504 G C 1.622 176.555 174.900 0.056 0.000 1.183 504 G CA 1.170 46.245 45.100 -0.042 0.000 0.776 504 G HN 0.506 nan 8.290 nan 0.000 0.552 505 I N 0.689 121.244 120.570 -0.025 0.000 2.127 505 I HA -0.195 3.977 4.170 0.003 0.000 0.241 505 I C 2.720 178.880 176.117 0.071 0.000 1.075 505 I CA 1.082 62.386 61.300 0.008 0.000 1.334 505 I CB -0.300 37.534 38.000 -0.276 0.000 1.040 505 I HN 0.160 nan 8.210 nan 0.000 0.405 506 I N 0.334 120.919 120.570 0.025 0.000 2.286 506 I HA -0.296 3.876 4.170 0.003 0.000 0.248 506 I C 2.476 178.697 176.117 0.173 0.000 1.115 506 I CA 1.355 62.717 61.300 0.102 0.000 1.392 506 I CB -0.488 37.553 38.000 0.067 0.000 1.065 506 I HN 0.339 nan 8.210 nan 0.000 0.418 507 Q N 0.683 120.588 119.800 0.175 0.000 2.364 507 Q HA -0.084 4.258 4.340 0.003 0.000 0.207 507 Q C 1.974 178.251 176.000 0.463 0.000 0.970 507 Q CA 1.248 57.203 55.803 0.252 0.000 0.888 507 Q CB -0.147 28.680 28.738 0.149 0.000 0.951 507 Q HN 0.556 nan 8.270 nan 0.000 0.469 508 A N 0.776 123.902 122.820 0.509 0.000 2.302 508 A HA -0.001 4.321 4.320 0.003 0.000 0.219 508 A C -0.163 177.556 177.584 0.225 0.000 1.243 508 A CA -0.249 52.060 52.037 0.454 0.000 0.856 508 A CB -0.092 19.212 19.000 0.507 0.000 0.893 508 A HN 0.367 nan 8.150 nan 0.000 0.491 509 Q N -1.309 118.574 119.800 0.137 0.000 2.430 509 Q HA -0.150 4.192 4.340 0.003 0.000 0.365 509 Q C -2.519 173.517 176.000 0.060 0.000 1.399 509 Q CA 0.235 55.998 55.803 -0.067 0.000 1.050 509 Q CB -1.746 26.835 28.738 -0.263 0.000 1.201 509 Q HN 0.423 nan 8.270 nan 0.000 0.320 510 P HA 0.093 nan 4.420 nan 0.000 0.281 510 P C -0.045 177.383 177.300 0.213 0.000 1.249 510 P CA -0.131 63.073 63.100 0.175 0.000 0.810 510 P CB 0.684 32.484 31.700 0.166 0.000 1.008 511 D N -0.861 119.609 120.400 0.116 0.000 2.538 511 D HA 0.165 4.807 4.640 0.003 0.000 0.241 511 D C -0.154 176.102 176.300 -0.074 0.000 1.297 511 D CA -0.036 53.971 54.000 0.010 0.000 0.804 511 D CB 0.236 41.062 40.800 0.042 0.000 1.122 511 D HN 0.166 nan 8.370 nan 0.000 0.519 512 K N -0.855 119.539 120.400 -0.009 0.000 2.578 512 K HA 0.711 5.033 4.320 0.003 0.000 0.287 512 K C -1.478 175.148 176.600 0.043 0.000 1.010 512 K CA -1.016 55.262 56.287 -0.014 0.000 0.889 512 K CB 2.401 34.897 32.500 -0.006 0.000 1.514 512 K HN -0.052 nan 8.250 nan 0.000 0.424 513 S N -0.285 115.441 115.700 0.043 0.000 2.712 513 S HA 0.077 4.549 4.470 0.003 0.000 0.279 513 S C -1.022 173.619 174.600 0.068 0.000 1.025 513 S CA -0.558 57.710 58.200 0.114 0.000 0.861 513 S CB 1.236 64.536 63.200 0.166 0.000 1.091 513 S HN 0.686 nan 8.310 nan 0.000 0.457 514 E N 0.952 121.205 120.200 0.087 0.000 2.479 514 E HA 0.114 4.466 4.350 0.003 0.000 0.193 514 E C 0.027 176.664 176.600 0.061 0.000 1.049 514 E CA 0.050 56.478 56.400 0.046 0.000 0.870 514 E CB 0.615 30.331 29.700 0.027 0.000 0.944 514 E HN 0.347 nan 8.360 nan 0.000 0.492 515 S N 1.249 117.012 115.700 0.105 0.000 2.410 515 S HA 0.060 4.532 4.470 0.003 0.000 0.304 515 S C 0.860 175.459 174.600 -0.002 0.000 1.095 515 S CA -0.500 57.744 58.200 0.073 0.000 1.089 515 S CB 1.182 64.458 63.200 0.127 0.000 0.968 515 S HN 0.111 nan 8.310 nan 0.000 0.480 516 E N 5.192 125.380 120.200 -0.021 0.000 2.082 516 E HA -0.250 4.102 4.350 0.003 0.000 0.215 516 E C 1.603 178.130 176.600 -0.122 0.000 1.048 516 E CA 2.368 58.732 56.400 -0.061 0.000 0.869 516 E CB -0.725 28.946 29.700 -0.048 0.000 0.773 516 E HN 0.799 nan 8.360 nan 0.000 0.466 517 L N -0.289 120.855 121.223 -0.133 0.000 2.010 517 L HA -0.272 4.070 4.340 0.003 0.000 0.219 517 L C 2.483 179.186 176.870 -0.278 0.000 1.077 517 L CA 2.098 56.798 54.840 -0.234 0.000 0.773 517 L CB -0.436 41.534 42.059 -0.148 0.000 0.892 517 L HN 0.218 nan 8.230 nan 0.000 0.436 518 V N 0.206 120.009 119.914 -0.185 0.000 2.332 518 V HA -0.319 3.803 4.120 0.003 0.000 0.248 518 V C 2.201 178.190 176.094 -0.176 0.000 1.055 518 V CA 2.116 64.301 62.300 -0.192 0.000 1.038 518 V CB -0.970 30.736 31.823 -0.194 0.000 0.651 518 V HN 0.559 nan 8.190 nan 0.000 0.450 519 N N 0.133 118.743 118.700 -0.149 0.000 2.166 519 N HA -0.202 4.540 4.740 0.003 0.000 0.186 519 N C 1.944 177.346 175.510 -0.180 0.000 1.019 519 N CA 1.435 54.399 53.050 -0.143 0.000 0.856 519 N CB -0.225 38.193 38.487 -0.116 0.000 0.993 519 N HN 0.624 nan 8.380 nan 0.000 0.426 520 Q N 0.691 120.339 119.800 -0.253 0.000 2.046 520 Q HA 0.030 4.372 4.340 0.003 0.000 0.200 520 Q C 2.269 178.119 176.000 -0.250 0.000 0.975 520 Q CA 0.894 56.508 55.803 -0.314 0.000 0.836 520 Q CB -0.049 28.284 28.738 -0.675 0.000 0.896 520 Q HN 0.379 nan 8.270 nan 0.000 0.428 521 I N 0.629 121.017 120.570 -0.304 0.000 2.208 521 I HA -0.287 3.885 4.170 0.003 0.000 0.245 521 I C 2.137 178.163 176.117 -0.150 0.000 1.097 521 I CA 0.760 61.976 61.300 -0.140 0.000 1.363 521 I CB -0.435 37.483 38.000 -0.137 0.000 1.051 521 I HN 0.246 nan 8.210 nan 0.000 0.413 522 I N 0.938 121.399 120.570 -0.183 0.000 2.058 522 I HA -0.340 3.832 4.170 0.003 0.000 0.235 522 I C 2.630 178.589 176.117 -0.264 0.000 1.053 522 I CA 1.843 63.002 61.300 -0.235 0.000 1.313 522 I CB -1.274 36.626 38.000 -0.167 0.000 1.039 522 I HN 0.403 nan 8.210 nan 0.000 0.396 523 E N 0.682 120.770 120.200 -0.187 0.000 2.095 523 E HA -0.377 3.974 4.350 0.003 0.000 0.212 523 E C 2.189 178.717 176.600 -0.119 0.000 1.044 523 E CA 2.422 58.735 56.400 -0.145 0.000 0.857 523 E CB -0.164 29.477 29.700 -0.100 0.000 0.764 523 E HN 0.365 nan 8.360 nan 0.000 0.462 524 Q N 0.281 120.037 119.800 -0.072 0.000 2.135 524 Q HA -0.128 4.214 4.340 0.003 0.000 0.204 524 Q C 2.216 178.149 176.000 -0.112 0.000 0.981 524 Q CA 1.532 57.308 55.803 -0.044 0.000 0.856 524 Q CB -0.178 28.590 28.738 0.050 0.000 0.902 524 Q HN 0.446 nan 8.270 nan 0.000 0.425 525 L N -0.961 120.132 121.223 -0.216 0.000 2.056 525 L HA -0.159 4.183 4.340 0.003 0.000 0.207 525 L C 1.970 178.677 176.870 -0.271 0.000 1.078 525 L CA 0.517 55.171 54.840 -0.311 0.000 0.749 525 L CB -0.349 41.330 42.059 -0.633 0.000 0.901 525 L HN 0.253 nan 8.230 nan 0.000 0.433 526 I N 0.114 120.519 120.570 -0.275 0.000 2.118 526 I HA -0.348 3.824 4.170 0.003 0.000 0.241 526 I C 2.476 178.593 176.117 -0.001 0.000 1.070 526 I CA 1.643 62.907 61.300 -0.061 0.000 1.327 526 I CB -0.464 37.537 38.000 0.002 0.000 1.034 526 I HN 0.101 nan 8.210 nan 0.000 0.405 527 K N 0.293 120.677 120.400 -0.027 0.000 2.160 527 K HA -0.172 4.150 4.320 0.003 0.000 0.206 527 K C 0.890 177.489 176.600 -0.002 0.000 1.047 527 K CA 0.882 57.164 56.287 -0.007 0.000 0.930 527 K CB -0.134 32.353 32.500 -0.021 0.000 0.720 527 K HN 0.172 nan 8.250 nan 0.000 0.450 528 K N 0.638 121.028 120.400 -0.016 0.000 2.188 528 K HA -0.069 4.253 4.320 0.003 0.000 0.246 528 K C 1.054 177.673 176.600 0.032 0.000 1.026 528 K CA 0.600 56.886 56.287 -0.001 0.000 0.871 528 K CB 0.635 33.129 32.500 -0.010 0.000 1.042 528 K HN 0.106 nan 8.250 nan 0.000 0.509 529 E N 0.131 120.354 120.200 0.038 0.000 2.367 529 E HA 0.075 4.427 4.350 0.003 0.000 0.204 529 E C -0.593 176.045 176.600 0.064 0.000 0.840 529 E CA 0.310 56.740 56.400 0.050 0.000 1.051 529 E CB 0.604 30.326 29.700 0.037 0.000 1.051 529 E HN 0.316 nan 8.360 nan 0.000 0.509 530 K N 0.971 121.409 120.400 0.064 0.000 2.790 530 K HA 0.296 4.618 4.320 0.003 0.000 0.253 530 K C -1.613 175.045 176.600 0.097 0.000 1.082 530 K CA -0.335 56.001 56.287 0.081 0.000 1.067 530 K CB 2.285 34.824 32.500 0.064 0.000 1.284 530 K HN -0.113 nan 8.250 nan 0.000 0.529 531 V N 1.982 121.969 119.914 0.122 0.000 2.837 531 V HA 0.456 4.577 4.120 0.003 0.000 0.310 531 V C -0.775 175.447 176.094 0.214 0.000 1.059 531 V CA -0.669 61.711 62.300 0.134 0.000 1.004 531 V CB 1.282 33.171 31.823 0.109 0.000 1.045 531 V HN 0.665 nan 8.190 nan 0.000 0.465 532 Y N 3.069 123.394 120.300 0.043 0.000 2.264 532 Y HA 0.556 5.108 4.550 0.004 0.000 0.321 532 Y C -1.758 174.159 175.900 0.030 0.000 1.199 532 Y CA -0.875 57.249 58.100 0.041 0.000 1.175 532 Y CB 0.811 39.291 38.460 0.033 0.000 1.213 532 Y HN 0.459 nan 8.280 nan 0.000 0.414 533 L N 5.679 126.762 121.223 -0.234 0.000 2.307 533 L HA 0.888 5.230 4.340 0.003 0.000 0.282 533 L C 0.215 176.893 176.870 -0.319 0.000 1.051 533 L CA -0.423 54.322 54.840 -0.160 0.000 0.804 533 L CB 1.287 43.303 42.059 -0.071 0.000 1.197 533 L HN 0.703 nan 8.230 nan 0.000 0.431 534 A N 1.874 124.619 122.820 -0.125 0.000 2.350 534 A HA 0.780 5.102 4.320 0.003 0.000 0.318 534 A C -1.755 175.868 177.584 0.065 0.000 1.132 534 A CA -0.518 51.490 52.037 -0.048 0.000 0.811 534 A CB 0.974 20.023 19.000 0.081 0.000 1.313 534 A HN 0.713 nan 8.150 nan 0.000 0.454 535 W N 0.471 121.727 121.300 -0.072 0.000 2.761 535 W HA 0.595 5.256 4.660 0.001 0.000 0.340 535 W C -1.231 175.278 176.519 -0.017 0.000 1.072 535 W CA -0.329 56.989 57.345 -0.046 0.000 1.215 535 W CB 2.094 31.521 29.460 -0.055 0.000 1.420 535 W HN 0.846 nan 8.180 nan 0.000 0.519 536 V N 2.965 122.374 119.914 -0.841 0.000 2.752 536 V HA 0.455 4.577 4.120 0.003 0.000 0.302 536 V C -2.722 172.654 176.094 -1.197 0.000 1.133 536 V CA -2.657 59.226 62.300 -0.696 0.000 0.919 536 V CB 1.347 32.990 31.823 -0.300 0.000 1.026 536 V HN 0.465 nan 8.190 nan 0.000 0.429 537 P HA 0.187 nan 4.420 nan 0.000 0.258 537 P C 0.491 177.625 177.300 -0.277 0.000 1.172 537 P CA 1.021 63.821 63.100 -0.500 0.000 0.762 537 P CB 0.326 32.008 31.700 -0.030 0.000 0.764 538 A N 4.171 126.885 122.820 -0.178 0.000 2.455 538 A HA 0.042 4.364 4.320 0.003 0.000 0.244 538 A C 0.194 177.882 177.584 0.174 0.000 1.099 538 A CA -0.021 52.027 52.037 0.018 0.000 0.786 538 A CB -0.889 18.245 19.000 0.222 0.000 1.051 538 A HN 0.742 nan 8.150 nan 0.000 0.508 539 H N -1.468 117.575 119.070 -0.045 0.000 2.445 539 H HA -0.139 4.419 4.556 0.003 0.000 0.322 539 H C 0.253 175.570 175.328 -0.018 0.000 1.053 539 H CA 1.447 57.482 56.048 -0.022 0.000 1.109 539 H CB -1.044 28.713 29.762 -0.008 0.000 1.546 539 H HN 0.592 nan 8.280 nan 0.000 0.397 540 K N -0.291 120.135 120.400 0.043 0.000 2.483 540 K HA 0.318 4.640 4.320 0.003 0.000 0.206 540 K C 1.112 177.718 176.600 0.010 0.000 1.086 540 K CA 0.542 56.848 56.287 0.031 0.000 1.052 540 K CB 0.669 33.180 32.500 0.019 0.000 0.904 540 K HN 0.528 nan 8.250 nan 0.000 0.557 541 G N 1.807 110.602 108.800 -0.008 0.000 2.323 541 G HA2 -0.263 3.699 3.960 0.003 0.000 0.292 541 G HA3 -0.263 3.699 3.960 0.003 0.000 0.292 541 G C -0.193 174.701 174.900 -0.010 0.000 1.040 541 G CA 0.431 45.522 45.100 -0.015 0.000 0.942 541 G HN 0.280 nan 8.290 nan 0.000 0.506 542 I N 0.826 121.391 120.570 -0.007 0.000 2.312 542 I HA 0.482 4.654 4.170 0.003 0.000 0.290 542 I C 1.610 177.756 176.117 0.048 0.000 1.008 542 I CA 0.298 61.608 61.300 0.017 0.000 1.226 542 I CB 0.814 38.825 38.000 0.018 0.000 1.371 542 I HN 0.588 nan 8.210 nan 0.000 0.468 543 G N 5.068 113.887 108.800 0.033 0.000 2.672 543 G HA2 -0.341 3.621 3.960 0.003 0.000 0.324 543 G HA3 -0.341 3.621 3.960 0.003 0.000 0.324 543 G C 1.010 175.843 174.900 -0.112 0.000 1.286 543 G CA 0.491 45.597 45.100 0.009 0.000 1.004 543 G HN 0.851 nan 8.290 nan 0.000 0.548 544 G N 0.159 108.743 108.800 -0.359 0.000 2.511 544 G HA2 0.004 3.966 3.960 0.003 0.000 0.217 544 G HA3 0.004 3.966 3.960 0.003 0.000 0.217 544 G C 1.442 176.316 174.900 -0.045 0.000 1.133 544 G CA 1.472 46.243 45.100 -0.548 0.000 0.792 544 G HN 1.000 nan 8.290 nan 0.000 0.539 545 N N 1.331 120.170 118.700 0.231 0.000 2.060 545 N HA -0.222 4.520 4.740 0.003 0.000 0.195 545 N C 1.930 177.439 175.510 -0.001 0.000 1.028 545 N CA 2.119 55.246 53.050 0.129 0.000 0.861 545 N CB -0.402 38.118 38.487 0.055 0.000 1.029 545 N HN 0.504 nan 8.380 nan 0.000 0.428 546 E N -0.816 119.366 120.200 -0.031 0.000 2.097 546 E HA -0.297 4.054 4.350 0.003 0.000 0.196 546 E C 1.679 178.240 176.600 -0.066 0.000 1.000 546 E CA 1.430 57.793 56.400 -0.062 0.000 0.804 546 E CB -0.044 29.623 29.700 -0.054 0.000 0.740 546 E HN 0.500 nan 8.360 nan 0.000 0.454 547 Q N 0.201 119.961 119.800 -0.066 0.000 1.941 547 Q HA -0.132 4.210 4.340 0.003 0.000 0.201 547 Q C 2.589 178.562 176.000 -0.046 0.000 0.982 547 Q CA 1.622 57.386 55.803 -0.066 0.000 0.839 547 Q CB -1.029 27.655 28.738 -0.091 0.000 0.904 547 Q HN 0.324 nan 8.270 nan 0.000 0.427 548 V N 2.089 121.990 119.914 -0.021 0.000 2.252 548 V HA -0.356 3.766 4.120 0.003 0.000 0.255 548 V C 2.122 178.204 176.094 -0.020 0.000 1.071 548 V CA 2.402 64.704 62.300 0.003 0.000 1.050 548 V CB -1.183 30.677 31.823 0.061 0.000 0.654 548 V HN 0.333 nan 8.190 nan 0.000 0.448 549 D N 0.230 120.604 120.400 -0.043 0.000 2.156 549 D HA -0.288 4.354 4.640 0.003 0.000 0.190 549 D C 2.203 178.468 176.300 -0.060 0.000 0.998 549 D CA 2.356 56.310 54.000 -0.077 0.000 0.842 549 D CB -0.337 40.370 40.800 -0.156 0.000 0.974 549 D HN 0.452 nan 8.370 nan 0.000 0.447 550 K N -0.435 119.929 120.400 -0.061 0.000 2.090 550 K HA -0.263 4.059 4.320 0.003 0.000 0.218 550 K C 2.256 178.835 176.600 -0.034 0.000 1.055 550 K CA 1.973 58.234 56.287 -0.044 0.000 0.941 550 K CB -0.407 32.067 32.500 -0.043 0.000 0.722 550 K HN 0.255 nan 8.250 nan 0.000 0.458 551 L N 0.303 121.505 121.223 -0.035 0.000 1.932 551 L HA -0.219 4.123 4.340 0.003 0.000 0.217 551 L C 2.523 179.378 176.870 -0.025 0.000 1.077 551 L CA 1.764 56.585 54.840 -0.033 0.000 0.765 551 L CB -1.040 40.995 42.059 -0.040 0.000 0.888 551 L HN 0.200 nan 8.230 nan 0.000 0.433 552 V N -2.523 117.379 119.914 -0.020 0.000 2.490 552 V HA -0.140 3.982 4.120 0.003 0.000 0.250 552 V C 1.864 177.956 176.094 -0.003 0.000 1.061 552 V CA 1.595 63.889 62.300 -0.009 0.000 1.064 552 V CB -1.096 30.729 31.823 0.004 0.000 0.670 552 V HN 0.559 nan 8.190 nan 0.000 0.461 553 S N -0.033 115.663 115.700 -0.007 0.000 2.582 553 S HA 0.653 5.125 4.470 0.003 0.000 0.249 553 S C 1.428 176.028 174.600 0.000 0.000 1.072 553 S CA 0.121 58.322 58.200 0.002 0.000 1.115 553 S CB 0.454 63.656 63.200 0.004 0.000 0.790 553 S HN 0.774 nan 8.310 nan 0.000 0.459 554 A N 2.139 124.957 122.820 -0.004 0.000 1.835 554 A HA 0.295 4.617 4.320 0.003 0.000 0.215 554 A C 1.864 179.447 177.584 -0.001 0.000 1.199 554 A CA 1.221 53.254 52.037 -0.006 0.000 0.615 554 A CB -1.202 17.792 19.000 -0.010 0.000 0.838 554 A HN 0.807 nan 8.150 nan 0.000 0.444 555 G N -0.958 107.842 108.800 0.001 0.000 4.125 555 G HA2 0.432 4.394 3.960 0.003 0.000 0.301 555 G HA3 0.432 4.394 3.960 0.003 0.000 0.301 555 G C 0.446 175.351 174.900 0.008 0.000 1.273 555 G CA 0.613 45.715 45.100 0.004 0.000 1.095 555 G HN 0.858 nan 8.290 nan 0.000 0.582 556 I N -3.850 116.727 120.570 0.011 0.000 4.442 556 I HA 0.546 4.718 4.170 0.003 0.000 0.331 556 I C 0.647 176.775 176.117 0.019 0.000 1.364 556 I CA -0.251 61.058 61.300 0.015 0.000 1.207 556 I CB 0.972 38.983 38.000 0.019 0.000 1.298 556 I HN -0.002 nan 8.210 nan 0.000 0.463 557 R N 1.141 121.652 120.500 0.019 0.000 2.486 557 R HA 0.180 4.522 4.340 0.003 0.000 0.388 557 R C 0.897 177.208 176.300 0.019 0.000 0.810 557 R CA 0.186 56.300 56.100 0.023 0.000 1.057 557 R CB 0.285 30.607 30.300 0.036 0.000 1.670 557 R HN 0.303 nan 8.270 nan 0.000 0.551 558 K N 0.143 120.551 120.400 0.013 0.000 1.967 558 K HA 0.035 4.357 4.320 0.003 0.000 0.212 558 K C 0.726 177.332 176.600 0.009 0.000 1.044 558 K CA 1.748 58.041 56.287 0.009 0.000 0.942 558 K CB 0.035 32.538 32.500 0.006 0.000 0.726 558 K HN 0.018 nan 8.250 nan 0.000 0.440 559 V N -0.528 119.391 119.914 0.008 0.000 3.156 559 V HA 0.441 4.563 4.120 0.003 0.000 0.310 559 V C -1.112 174.986 176.094 0.007 0.000 1.234 559 V CA -1.178 61.127 62.300 0.007 0.000 1.065 559 V CB 1.606 33.432 31.823 0.005 0.000 1.088 559 V HN 0.287 nan 8.190 nan 0.000 0.451 560 L N 0.000 121.227 121.223 0.006 0.000 2.949 560 L HA 0.000 4.342 4.340 0.003 0.000 0.249 560 L CA 0.000 54.843 54.840 0.006 0.000 0.813 560 L CB 0.000 42.062 42.059 0.006 0.000 0.961 560 L HN 0.000 nan 8.230 nan 0.000 0.502