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 3lak_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC 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 RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVS 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 0.000 177.358 177.300 0.096 0.000 1.155 1 P CA 0.000 63.140 63.100 0.067 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 I N 0.323 120.944 120.570 0.085 0.000 2.439 2 I HA 0.331 4.499 4.170 -0.003 0.000 0.285 2 I C 0.341 176.521 176.117 0.105 0.000 1.021 2 I CA -0.750 60.615 61.300 0.108 0.000 1.091 2 I CB 1.940 39.995 38.000 0.091 0.000 1.242 2 I HN 0.389 nan 8.210 nan 0.000 0.439 3 S N 7.845 123.629 115.700 0.140 0.000 2.558 3 S HA 0.100 4.569 4.470 -0.003 0.000 0.293 3 S C -1.254 173.442 174.600 0.160 0.000 1.292 3 S CA -0.663 57.638 58.200 0.168 0.000 1.063 3 S CB 0.582 63.902 63.200 0.200 0.000 0.831 3 S HN 0.492 nan 8.310 nan 0.000 0.499 4 P HA 0.119 nan 4.420 nan 0.000 0.245 4 P C 0.611 178.080 177.300 0.282 0.000 1.212 4 P CA -0.017 63.161 63.100 0.130 0.000 0.774 4 P CB -0.192 31.482 31.700 -0.043 0.000 0.999 5 I N 1.504 122.306 120.570 0.387 0.000 2.752 5 I HA -0.022 4.146 4.170 -0.003 0.000 0.287 5 I C 0.950 177.165 176.117 0.163 0.000 1.188 5 I CA -0.438 61.044 61.300 0.303 0.000 1.427 5 I CB 0.696 38.765 38.000 0.115 0.000 1.365 5 I HN 0.010 nan 8.210 nan 0.000 0.585 6 E N 4.897 125.171 120.200 0.123 0.000 2.418 6 E HA 0.081 4.429 4.350 -0.003 0.000 0.261 6 E C -0.474 176.167 176.600 0.069 0.000 1.070 6 E CA -0.562 55.890 56.400 0.087 0.000 0.931 6 E CB 0.407 30.149 29.700 0.069 0.000 0.954 6 E HN 0.644 nan 8.360 nan 0.000 0.439 7 T N -0.716 113.880 114.554 0.071 0.000 2.899 7 T HA 0.310 4.658 4.350 -0.003 0.000 0.284 7 T C 0.189 174.928 174.700 0.066 0.000 1.004 7 T CA -1.018 61.126 62.100 0.073 0.000 1.043 7 T CB 1.230 70.148 68.868 0.083 0.000 1.013 7 T HN 0.324 nan 8.240 nan 0.000 0.518 8 V N 4.682 124.640 119.914 0.073 0.000 2.432 8 V HA 0.317 4.435 4.120 -0.003 0.000 0.271 8 V C -1.747 174.403 176.094 0.094 0.000 1.046 8 V CA -1.745 60.604 62.300 0.081 0.000 0.945 8 V CB 0.570 32.451 31.823 0.097 0.000 0.992 8 V HN 0.851 nan 8.190 nan 0.000 0.471 9 P HA 0.192 nan 4.420 nan 0.000 0.267 9 P C -0.886 176.457 177.300 0.073 0.000 1.205 9 P CA 0.162 63.309 63.100 0.079 0.000 0.765 9 P CB 1.107 32.843 31.700 0.060 0.000 0.828 10 V N 4.134 124.089 119.914 0.069 0.000 2.789 10 V HA 0.530 4.648 4.120 -0.003 0.000 0.311 10 V C 0.178 176.304 176.094 0.053 0.000 1.073 10 V CA -0.645 61.648 62.300 -0.012 0.000 0.921 10 V CB 2.080 33.787 31.823 -0.193 0.000 1.009 10 V HN 0.646 nan 8.190 nan 0.000 0.426 11 K N 3.509 123.916 120.400 0.010 0.000 2.480 11 K HA 0.829 5.147 4.320 -0.003 0.000 0.258 11 K C -1.301 175.352 176.600 0.088 0.000 0.990 11 K CA -1.005 55.356 56.287 0.124 0.000 0.857 11 K CB 2.082 34.621 32.500 0.065 0.000 1.384 11 K HN 0.398 nan 8.250 nan 0.000 0.446 12 L N 1.230 122.505 121.223 0.087 0.000 2.456 12 L HA 0.317 4.655 4.340 -0.003 0.000 0.257 12 L C 0.293 177.149 176.870 -0.024 0.000 1.162 12 L CA -0.888 53.956 54.840 0.007 0.000 0.808 12 L CB 0.445 42.417 42.059 -0.144 0.000 1.136 12 L HN 0.559 nan 8.230 nan 0.000 0.466 13 K N 1.728 122.110 120.400 -0.031 0.000 2.414 13 K HA 0.021 4.339 4.320 -0.003 0.000 0.272 13 K C -1.404 175.182 176.600 -0.023 0.000 0.993 13 K CA -1.044 55.223 56.287 -0.034 0.000 0.964 13 K CB 0.432 32.917 32.500 -0.025 0.000 0.925 13 K HN 0.372 nan 8.250 nan 0.000 0.487 14 P HA -0.180 nan 4.420 nan 0.000 0.217 14 P C 0.863 178.163 177.300 0.000 0.000 1.148 14 P CA 1.475 64.570 63.100 -0.008 0.000 0.828 14 P CB 0.161 31.856 31.700 -0.009 0.000 0.783 15 G N -1.812 106.988 108.800 -0.000 0.000 3.042 15 G HA2 0.192 4.151 3.960 -0.003 0.000 0.212 15 G HA3 0.192 4.151 3.960 -0.003 0.000 0.212 15 G C 0.728 175.634 174.900 0.009 0.000 1.166 15 G CA -0.085 45.020 45.100 0.007 0.000 0.767 15 G HN 0.192 nan 8.290 nan 0.000 0.546 16 M N 0.323 119.921 119.600 -0.003 0.000 2.528 16 M HA 0.415 4.894 4.480 -0.003 0.000 0.318 16 M C -1.042 175.245 176.300 -0.022 0.000 1.195 16 M CA -0.770 54.526 55.300 -0.008 0.000 1.000 16 M CB 1.878 34.466 32.600 -0.019 0.000 1.615 16 M HN -0.133 nan 8.290 nan 0.000 0.469 17 D N 0.138 120.534 120.400 -0.007 0.000 2.392 17 D HA 0.567 5.205 4.640 -0.003 0.000 0.246 17 D C -0.223 176.014 176.300 -0.104 0.000 1.013 17 D CA -0.118 53.879 54.000 -0.005 0.000 0.993 17 D CB 1.674 42.549 40.800 0.126 0.000 1.219 17 D HN 0.686 nan 8.370 nan 0.000 0.538 18 G N 0.318 108.972 108.800 -0.244 0.000 2.667 18 G HA2 0.354 4.313 3.960 -0.003 0.000 0.250 18 G HA3 0.354 4.313 3.960 -0.003 0.000 0.250 18 G C -2.217 172.689 174.900 0.010 0.000 1.212 18 G CA -0.751 44.098 45.100 -0.418 0.000 0.874 18 G HN 0.425 nan 8.290 nan 0.000 0.561 19 P HA 0.259 nan 4.420 nan 0.000 0.274 19 P C -0.790 176.675 177.300 0.275 0.000 1.237 19 P CA -0.166 63.033 63.100 0.166 0.000 0.793 19 P CB 1.107 32.907 31.700 0.167 0.000 0.977 20 K N 0.703 121.226 120.400 0.206 0.000 3.320 20 K HA 0.260 4.578 4.320 -0.003 0.000 0.194 20 K C -0.497 176.181 176.600 0.130 0.000 1.085 20 K CA -0.339 56.057 56.287 0.182 0.000 0.901 20 K CB 0.800 33.392 32.500 0.153 0.000 0.765 20 K HN 0.166 nan 8.250 nan 0.000 0.480 21 V N 1.275 121.269 119.914 0.132 0.000 3.003 21 V HA 0.162 4.281 4.120 -0.003 0.000 0.305 21 V C 0.463 176.624 176.094 0.112 0.000 1.078 21 V CA -0.408 61.958 62.300 0.110 0.000 1.083 21 V CB 1.208 33.092 31.823 0.102 0.000 1.039 21 V HN 0.266 nan 8.190 nan 0.000 0.481 22 K N 1.898 122.365 120.400 0.110 0.000 2.183 22 K HA 0.323 4.641 4.320 -0.003 0.000 0.274 22 K C -0.299 176.391 176.600 0.149 0.000 1.009 22 K CA -0.681 55.676 56.287 0.116 0.000 0.888 22 K CB 1.064 33.632 32.500 0.114 0.000 1.078 22 K HN 0.651 nan 8.250 nan 0.000 0.459 23 Q N 4.532 124.416 119.800 0.140 0.000 2.286 23 Q HA -0.040 4.298 4.340 -0.003 0.000 0.267 23 Q C -1.030 175.100 176.000 0.216 0.000 1.028 23 Q CA 0.100 56.007 55.803 0.173 0.000 0.901 23 Q CB 0.362 29.182 28.738 0.137 0.000 1.183 23 Q HN 0.562 nan 8.270 nan 0.000 0.392 24 W N 7.318 128.648 121.300 0.049 0.000 2.170 24 W HA 0.156 4.815 4.660 -0.003 0.000 0.342 24 W C -2.173 174.383 176.519 0.063 0.000 1.294 24 W CA -1.585 55.787 57.345 0.045 0.000 1.246 24 W CB 0.720 30.200 29.460 0.034 0.000 1.156 24 W HN 0.547 nan 8.180 nan 0.000 0.572 25 P HA 0.153 nan 4.420 nan 0.000 0.276 25 P C -0.844 176.373 177.300 -0.139 0.000 1.230 25 P CA 0.377 63.293 63.100 -0.308 0.000 0.776 25 P CB 1.101 32.543 31.700 -0.431 0.000 0.888 26 L N 1.868 123.104 121.223 0.022 0.000 2.322 26 L HA 0.465 4.804 4.340 -0.003 0.000 0.269 26 L C 1.450 178.344 176.870 0.040 0.000 1.012 26 L CA -0.849 54.063 54.840 0.121 0.000 0.815 26 L CB 1.492 43.627 42.059 0.126 0.000 1.295 26 L HN 0.372 nan 8.230 nan 0.000 0.438 27 T N -3.137 111.450 114.554 0.056 0.000 2.734 27 T HA 0.049 4.398 4.350 -0.003 0.000 0.314 27 T C 0.808 175.483 174.700 -0.041 0.000 1.057 27 T CA -0.316 61.792 62.100 0.014 0.000 1.047 27 T CB 0.728 69.616 68.868 0.034 0.000 0.991 27 T HN 0.667 nan 8.240 nan 0.000 0.540 28 E N 0.528 120.703 120.200 -0.043 0.000 2.107 28 E HA -0.136 4.213 4.350 -0.003 0.000 0.191 28 E C 2.256 178.785 176.600 -0.119 0.000 0.982 28 E CA 1.347 57.708 56.400 -0.065 0.000 0.809 28 E CB -0.043 29.633 29.700 -0.041 0.000 0.756 28 E HN 0.952 nan 8.360 nan 0.000 0.459 29 E N 1.485 121.609 120.200 -0.126 0.000 2.204 29 E HA -0.160 4.188 4.350 -0.003 0.000 0.194 29 E C 1.744 178.028 176.600 -0.527 0.000 0.989 29 E CA 0.867 57.136 56.400 -0.217 0.000 0.824 29 E CB -0.074 29.588 29.700 -0.063 0.000 0.756 29 E HN 0.065 nan 8.360 nan 0.000 0.477 30 K N 0.686 120.810 120.400 -0.459 0.000 2.062 30 K HA 0.026 4.344 4.320 -0.003 0.000 0.205 30 K C 2.203 178.573 176.600 -0.383 0.000 1.051 30 K CA 1.159 57.096 56.287 -0.582 0.000 0.941 30 K CB -0.057 32.224 32.500 -0.365 0.000 0.719 30 K HN 0.176 nan 8.250 nan 0.000 0.440 31 I N 1.453 121.890 120.570 -0.221 0.000 2.286 31 I HA -0.302 3.866 4.170 -0.003 0.000 0.248 31 I C 2.553 178.576 176.117 -0.157 0.000 1.115 31 I CA 1.271 62.490 61.300 -0.134 0.000 1.392 31 I CB -0.265 37.688 38.000 -0.078 0.000 1.065 31 I HN 0.195 nan 8.210 nan 0.000 0.418 32 K N 1.467 121.743 120.400 -0.207 0.000 2.057 32 K HA -0.155 4.164 4.320 -0.003 0.000 0.206 32 K C 2.243 178.701 176.600 -0.238 0.000 1.050 32 K CA 1.428 57.605 56.287 -0.183 0.000 0.935 32 K CB -0.081 32.319 32.500 -0.167 0.000 0.715 32 K HN 0.255 nan 8.250 nan 0.000 0.439 33 A N 1.301 123.852 122.820 -0.449 0.000 1.933 33 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 33 A C 2.095 179.538 177.584 -0.235 0.000 1.175 33 A CA 1.224 52.964 52.037 -0.495 0.000 0.628 33 A CB -0.530 17.767 19.000 -1.172 0.000 0.814 33 A HN 0.318 nan 8.150 nan 0.000 0.444 34 L N -0.733 120.368 121.223 -0.202 0.000 2.056 34 L HA -0.133 4.205 4.340 -0.003 0.000 0.207 34 L C 2.532 179.387 176.870 -0.026 0.000 1.078 34 L CA 0.944 55.740 54.840 -0.074 0.000 0.749 34 L CB -0.616 41.427 42.059 -0.027 0.000 0.901 34 L HN 0.234 nan 8.230 nan 0.000 0.433 35 V N 0.140 120.038 119.914 -0.028 0.000 2.287 35 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 35 V C 2.413 178.503 176.094 -0.006 0.000 1.053 35 V CA 1.966 64.273 62.300 0.011 0.000 1.027 35 V CB -0.547 31.275 31.823 -0.002 0.000 0.646 35 V HN 0.483 nan 8.190 nan 0.000 0.447 36 E N -0.152 120.030 120.200 -0.030 0.000 2.051 36 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 36 E C 2.200 178.793 176.600 -0.011 0.000 0.991 36 E CA 1.535 57.926 56.400 -0.015 0.000 0.799 36 E CB -0.243 29.449 29.700 -0.015 0.000 0.748 36 E HN 0.557 nan 8.360 nan 0.000 0.449 37 I N 0.831 121.393 120.570 -0.014 0.000 2.226 37 I HA -0.313 3.856 4.170 -0.003 0.000 0.245 37 I C 2.457 178.539 176.117 -0.059 0.000 1.100 37 I CA 0.808 62.104 61.300 -0.007 0.000 1.374 37 I CB -0.238 37.771 38.000 0.015 0.000 1.057 37 I HN 0.223 nan 8.210 nan 0.000 0.413 38 C N 0.006 119.245 119.300 -0.103 0.000 2.450 38 C HA -0.102 4.356 4.460 -0.003 0.000 0.279 38 C C 2.998 177.838 174.990 -0.250 0.000 1.335 38 C CA 1.214 60.064 59.018 -0.281 0.000 1.749 38 C CB -0.989 26.496 27.740 -0.425 0.000 1.963 38 C HN 0.501 nan 8.230 nan 0.000 0.501 39 T N 0.457 114.962 114.554 -0.082 0.000 2.746 39 T HA -0.180 4.169 4.350 -0.003 0.000 0.267 39 T C 1.731 176.410 174.700 -0.034 0.000 1.039 39 T CA 1.742 63.832 62.100 -0.016 0.000 1.142 39 T CB -0.237 68.641 68.868 0.016 0.000 0.866 39 T HN 0.524 nan 8.240 nan 0.000 0.444 40 E N 0.889 121.067 120.200 -0.036 0.000 2.106 40 E HA 0.024 4.372 4.350 -0.003 0.000 0.192 40 E C 2.090 178.664 176.600 -0.044 0.000 0.984 40 E CA 1.081 57.467 56.400 -0.022 0.000 0.806 40 E CB -0.264 29.436 29.700 -0.000 0.000 0.750 40 E HN 0.481 nan 8.360 nan 0.000 0.458 41 M N -0.132 119.413 119.600 -0.091 0.000 2.175 41 M HA -0.104 4.374 4.480 -0.003 0.000 0.264 41 M C 2.285 178.496 176.300 -0.149 0.000 1.063 41 M CA 1.398 56.613 55.300 -0.143 0.000 1.119 41 M CB -0.174 32.281 32.600 -0.242 0.000 1.377 41 M HN 0.120 nan 8.290 nan 0.000 0.415 42 E N 0.643 120.756 120.200 -0.145 0.000 2.153 42 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 42 E C 1.735 178.317 176.600 -0.029 0.000 0.988 42 E CA 0.954 57.311 56.400 -0.071 0.000 0.811 42 E CB 0.237 29.951 29.700 0.024 0.000 0.746 42 E HN 0.274 nan 8.360 nan 0.000 0.466 43 K N 0.522 120.907 120.400 -0.024 0.000 2.211 43 K HA -0.113 4.205 4.320 -0.003 0.000 0.203 43 K C 1.577 178.171 176.600 -0.009 0.000 1.050 43 K CA 1.008 57.289 56.287 -0.009 0.000 0.945 43 K CB -0.011 32.487 32.500 -0.003 0.000 0.732 43 K HN 0.362 nan 8.250 nan 0.000 0.451 44 E N -0.583 119.607 120.200 -0.018 0.000 2.479 44 E HA 0.090 4.438 4.350 -0.003 0.000 0.193 44 E C 0.739 177.331 176.600 -0.013 0.000 1.049 44 E CA 0.407 56.803 56.400 -0.007 0.000 0.870 44 E CB 0.368 30.071 29.700 0.005 0.000 0.944 44 E HN 0.379 nan 8.360 nan 0.000 0.492 45 G N 2.232 111.014 108.800 -0.030 0.000 2.157 45 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.248 45 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.248 45 G C 1.070 175.937 174.900 -0.054 0.000 0.979 45 G CA 0.426 45.510 45.100 -0.027 0.000 0.650 45 G HN 0.047 nan 8.290 nan 0.000 0.529 46 K N 0.114 120.446 120.400 -0.113 0.000 2.097 46 K HA 0.095 4.414 4.320 -0.003 0.000 0.206 46 K C 1.625 178.079 176.600 -0.242 0.000 1.049 46 K CA 1.813 57.976 56.287 -0.207 0.000 0.933 46 K CB -0.274 31.989 32.500 -0.396 0.000 0.717 46 K HN 0.985 nan 8.250 nan 0.000 0.442 47 I N -3.256 117.169 120.570 -0.241 0.000 2.865 47 I HA 0.401 4.569 4.170 -0.003 0.000 0.302 47 I C -0.966 175.127 176.117 -0.040 0.000 1.140 47 I CA -0.868 60.303 61.300 -0.215 0.000 1.021 47 I CB 2.641 40.405 38.000 -0.393 0.000 1.233 47 I HN -0.336 nan 8.210 nan 0.000 0.427 48 S N 2.760 118.484 115.700 0.040 0.000 2.500 48 S HA 0.435 4.903 4.470 -0.003 0.000 0.301 48 S C -0.714 173.935 174.600 0.080 0.000 1.092 48 S CA -0.959 57.283 58.200 0.070 0.000 1.030 48 S CB 1.744 64.951 63.200 0.011 0.000 1.031 48 S HN 0.719 nan 8.310 nan 0.000 0.483 49 K N 2.690 123.081 120.400 -0.015 0.000 2.237 49 K HA 0.611 4.929 4.320 -0.003 0.000 0.270 49 K C -0.174 176.281 176.600 -0.241 0.000 1.015 49 K CA -0.472 55.600 56.287 -0.359 0.000 0.949 49 K CB 0.364 32.510 32.500 -0.590 0.000 0.976 49 K HN 0.685 nan 8.250 nan 0.000 0.472 50 I N -2.614 117.787 120.570 -0.281 0.000 3.074 50 I HA 0.702 4.870 4.170 -0.003 0.000 0.310 50 I C -0.504 175.501 176.117 -0.187 0.000 1.153 50 I CA -1.201 59.989 61.300 -0.183 0.000 0.993 50 I CB 2.373 40.290 38.000 -0.137 0.000 1.237 50 I HN 0.736 nan 8.210 nan 0.000 0.443 51 G N 1.439 110.157 108.800 -0.137 0.000 2.685 51 G HA2 0.748 4.706 3.960 -0.003 0.000 0.298 51 G HA3 0.748 4.706 3.960 -0.003 0.000 0.298 51 G C -2.872 171.967 174.900 -0.102 0.000 1.277 51 G CA -1.580 43.446 45.100 -0.122 0.000 0.986 51 G HN 0.571 nan 8.290 nan 0.000 0.487 52 P HA 0.112 nan 4.420 nan 0.000 0.270 52 P C 0.096 177.350 177.300 -0.078 0.000 1.227 52 P CA 0.076 63.123 63.100 -0.087 0.000 0.788 52 P CB 1.195 32.847 31.700 -0.080 0.000 0.926 53 E N -0.464 119.690 120.200 -0.077 0.000 2.347 53 E HA -0.090 4.258 4.350 -0.003 0.000 0.196 53 E C 0.889 177.415 176.600 -0.123 0.000 1.008 53 E CA 0.068 56.415 56.400 -0.089 0.000 0.852 53 E CB -0.301 29.352 29.700 -0.078 0.000 0.783 53 E HN 0.412 nan 8.360 nan 0.000 0.505 54 N N 2.391 121.020 118.700 -0.119 0.000 2.347 54 N HA -0.078 4.660 4.740 -0.003 0.000 0.278 54 N C -1.631 173.756 175.510 -0.205 0.000 1.367 54 N CA -0.327 52.633 53.050 -0.150 0.000 0.898 54 N CB 0.794 39.236 38.487 -0.076 0.000 1.203 54 N HN 0.035 nan 8.380 nan 0.000 0.491 55 P HA 0.011 nan 4.420 nan 0.000 0.245 55 P C -0.451 176.651 177.300 -0.330 0.000 1.206 55 P CA 0.473 63.339 63.100 -0.389 0.000 0.781 55 P CB 0.123 31.535 31.700 -0.480 0.000 0.994 56 Y N 0.947 121.268 120.300 0.035 0.000 2.316 56 Y HA 0.507 5.056 4.550 -0.003 0.000 0.324 56 Y C 0.945 176.891 175.900 0.076 0.000 1.267 56 Y CA -0.543 57.602 58.100 0.075 0.000 1.311 56 Y CB 0.351 38.874 38.460 0.106 0.000 1.267 56 Y HN -0.121 nan 8.280 nan 0.000 0.516 57 N N -0.965 117.901 118.700 0.275 0.000 2.555 57 N HA 0.436 5.175 4.740 -0.003 0.000 0.265 57 N C -1.942 173.696 175.510 0.212 0.000 1.135 57 N CA -0.433 52.745 53.050 0.213 0.000 0.925 57 N CB 1.585 40.160 38.487 0.147 0.000 1.662 57 N HN 0.550 nan 8.380 nan 0.000 0.489 58 T N 3.109 117.795 114.554 0.220 0.000 2.848 58 T HA 0.545 4.893 4.350 -0.003 0.000 0.285 58 T C -2.779 171.991 174.700 0.116 0.000 0.995 58 T CA -1.025 61.163 62.100 0.146 0.000 0.970 58 T CB 1.918 70.845 68.868 0.097 0.000 0.976 58 T HN 0.359 nan 8.240 nan 0.000 0.441 59 P HA 0.222 nan 4.420 nan 0.000 0.268 59 P C -0.543 176.785 177.300 0.047 0.000 1.205 59 P CA -0.294 62.860 63.100 0.090 0.000 0.771 59 P CB 0.529 32.270 31.700 0.068 0.000 0.858 60 V N 0.743 120.735 119.914 0.129 0.000 2.815 60 V HA 0.745 4.864 4.120 -0.003 0.000 0.314 60 V C -0.704 175.548 176.094 0.265 0.000 1.064 60 V CA -0.787 61.578 62.300 0.109 0.000 0.952 60 V CB 1.763 33.655 31.823 0.115 0.000 1.020 60 V HN 0.396 nan 8.190 nan 0.000 0.439 61 F N 1.336 121.293 119.950 0.012 0.000 2.650 61 F HA 0.928 5.454 4.527 -0.003 0.000 0.320 61 F C -0.214 175.622 175.800 0.061 0.000 1.091 61 F CA -0.541 57.489 58.000 0.049 0.000 0.962 61 F CB 2.133 41.160 39.000 0.045 0.000 1.363 61 F HN 0.988 nan 8.300 nan 0.000 0.482 62 A N 3.737 126.261 122.820 -0.494 0.000 2.398 62 A HA 0.798 5.116 4.320 -0.003 0.000 0.301 62 A C -1.896 175.601 177.584 -0.145 0.000 1.041 62 A CA -0.508 51.407 52.037 -0.204 0.000 0.711 62 A CB 1.002 19.874 19.000 -0.213 0.000 1.240 62 A HN 0.472 nan 8.150 nan 0.000 0.420 63 I N 0.941 121.598 120.570 0.145 0.000 2.693 63 I HA 0.423 4.592 4.170 -0.003 0.000 0.303 63 I C 0.051 176.177 176.117 0.015 0.000 1.025 63 I CA -0.909 60.464 61.300 0.121 0.000 1.086 63 I CB 2.002 40.053 38.000 0.085 0.000 1.268 63 I HN 0.764 nan 8.210 nan 0.000 0.440 64 K N 3.635 123.826 120.400 -0.347 0.000 2.349 64 K HA 0.070 4.388 4.320 -0.003 0.000 0.289 64 K C -0.153 176.241 176.600 -0.344 0.000 1.064 64 K CA -0.296 55.560 56.287 -0.718 0.000 0.947 64 K CB 0.283 32.304 32.500 -0.798 0.000 1.007 64 K HN 0.339 nan 8.250 nan 0.000 0.478 65 K N 5.248 125.475 120.400 -0.289 0.000 2.395 65 K HA -0.024 4.294 4.320 -0.003 0.000 0.283 65 K C -0.420 176.093 176.600 -0.145 0.000 1.068 65 K CA 0.544 56.739 56.287 -0.153 0.000 1.039 65 K CB -0.286 32.151 32.500 -0.106 0.000 0.924 65 K HN 0.778 nan 8.250 nan 0.000 0.468 66 K N 2.019 122.356 120.400 -0.106 0.000 2.235 66 K HA -0.366 3.953 4.320 -0.003 0.000 0.171 66 K C 0.389 176.923 176.600 -0.110 0.000 1.512 66 K CA 1.915 58.149 56.287 -0.089 0.000 0.674 66 K CB -1.318 31.142 32.500 -0.067 0.000 0.602 66 K HN 0.586 nan 8.250 nan 0.000 0.948 67 D N 0.044 120.392 120.400 -0.087 0.000 2.310 67 D HA -0.007 4.631 4.640 -0.003 0.000 0.212 67 D C 0.639 176.875 176.300 -0.106 0.000 0.965 67 D CA 1.147 55.094 54.000 -0.088 0.000 0.879 67 D CB 0.108 40.871 40.800 -0.060 0.000 0.921 67 D HN 0.573 nan 8.370 nan 0.000 0.510 68 S N -1.359 114.275 115.700 -0.111 0.000 2.598 68 S HA 0.050 4.518 4.470 -0.003 0.000 0.256 68 S C 1.116 175.614 174.600 -0.170 0.000 1.350 68 S CA 0.338 58.471 58.200 -0.112 0.000 0.984 68 S CB 0.786 63.931 63.200 -0.092 0.000 0.930 68 S HN 0.339 nan 8.310 nan 0.000 0.577 69 T N -0.236 114.233 114.554 -0.141 0.000 3.223 69 T HA 0.345 4.694 4.350 -0.003 0.000 0.259 69 T C -0.003 174.587 174.700 -0.182 0.000 1.015 69 T CA -0.433 61.563 62.100 -0.173 0.000 0.908 69 T CB -0.239 68.586 68.868 -0.072 0.000 1.054 69 T HN 0.451 nan 8.240 nan 0.000 0.567 70 K N 0.742 121.026 120.400 -0.193 0.000 2.130 70 K HA 0.527 4.845 4.320 -0.003 0.000 0.268 70 K C -1.354 175.126 176.600 -0.200 0.000 0.983 70 K CA -0.804 55.421 56.287 -0.104 0.000 0.893 70 K CB 0.880 33.354 32.500 -0.043 0.000 1.066 70 K HN 0.344 nan 8.250 nan 0.000 0.450 71 W N 2.951 124.241 121.300 -0.016 0.000 2.512 71 W HA 0.491 5.149 4.660 -0.003 0.000 0.335 71 W C 0.101 176.609 176.519 -0.017 0.000 1.088 71 W CA -0.642 56.688 57.345 -0.026 0.000 1.236 71 W CB 1.348 30.787 29.460 -0.035 0.000 1.307 71 W HN 0.261 nan 8.180 nan 0.000 0.567 72 R N 1.724 122.374 120.500 0.250 0.000 2.740 72 R HA 0.336 4.674 4.340 -0.003 0.000 0.282 72 R C -0.822 175.566 176.300 0.146 0.000 0.969 72 R CA -1.371 54.822 56.100 0.155 0.000 0.918 72 R CB 2.294 32.649 30.300 0.091 0.000 1.175 72 R HN 0.362 nan 8.270 nan 0.000 0.464 73 K N 3.410 123.878 120.400 0.113 0.000 2.267 73 K HA 0.250 4.569 4.320 -0.003 0.000 0.282 73 K C -0.706 175.943 176.600 0.081 0.000 1.078 73 K CA -0.255 56.078 56.287 0.077 0.000 0.903 73 K CB 0.548 33.078 32.500 0.049 0.000 1.111 73 K HN 0.457 nan 8.250 nan 0.000 0.475 74 L N 5.463 126.741 121.223 0.092 0.000 2.276 74 L HA 0.332 4.671 4.340 -0.003 0.000 0.286 74 L C -0.870 176.015 176.870 0.025 0.000 1.061 74 L CA -0.864 54.033 54.840 0.096 0.000 0.807 74 L CB 1.480 43.643 42.059 0.173 0.000 1.177 74 L HN 0.411 nan 8.230 nan 0.000 0.429 75 V N 2.825 122.698 119.914 -0.069 0.000 2.459 75 V HA 0.207 4.325 4.120 -0.003 0.000 0.295 75 V C -0.493 175.437 176.094 -0.273 0.000 1.029 75 V CA -0.693 61.429 62.300 -0.296 0.000 0.874 75 V CB 1.815 33.255 31.823 -0.638 0.000 0.985 75 V HN 0.627 nan 8.190 nan 0.000 0.438 76 D N 3.024 123.272 120.400 -0.253 0.000 2.500 76 D HA 0.319 4.957 4.640 -0.003 0.000 0.219 76 D C 0.116 176.359 176.300 -0.095 0.000 1.137 76 D CA -0.249 53.683 54.000 -0.114 0.000 0.946 76 D CB 0.268 41.030 40.800 -0.065 0.000 1.022 76 D HN 0.356 nan 8.370 nan 0.000 0.518 77 F N 1.900 121.901 119.950 0.084 0.000 2.693 77 F HA 0.258 4.784 4.527 -0.003 0.000 0.303 77 F C 2.115 177.986 175.800 0.118 0.000 1.143 77 F CA -0.212 57.862 58.000 0.124 0.000 1.389 77 F CB -0.091 39.016 39.000 0.179 0.000 1.060 77 F HN 0.287 nan 8.300 nan 0.000 0.535 78 R N 0.463 121.091 120.500 0.213 0.000 2.119 78 R HA -0.190 4.148 4.340 -0.003 0.000 0.246 78 R C 2.200 178.589 176.300 0.148 0.000 1.146 78 R CA 1.768 57.954 56.100 0.143 0.000 0.962 78 R CB -0.073 30.273 30.300 0.077 0.000 0.863 78 R HN 0.128 nan 8.270 nan 0.000 0.442 79 E N -0.152 120.144 120.200 0.159 0.000 2.033 79 E HA -0.128 4.220 4.350 -0.003 0.000 0.189 79 E C 1.923 178.626 176.600 0.171 0.000 0.979 79 E CA 0.654 57.138 56.400 0.140 0.000 0.802 79 E CB -0.438 29.337 29.700 0.124 0.000 0.763 79 E HN 0.174 nan 8.360 nan 0.000 0.449 80 L N 2.317 123.690 121.223 0.250 0.000 2.043 80 L HA -0.212 4.126 4.340 -0.003 0.000 0.212 80 L C 1.554 178.604 176.870 0.301 0.000 1.075 80 L CA 1.757 56.766 54.840 0.280 0.000 0.752 80 L CB -0.730 41.572 42.059 0.405 0.000 0.891 80 L HN 0.015 nan 8.230 nan 0.000 0.432 81 N N -0.096 118.779 118.700 0.290 0.000 2.188 81 N HA -0.157 4.581 4.740 -0.003 0.000 0.184 81 N C 1.750 177.325 175.510 0.109 0.000 1.018 81 N CA 1.313 54.474 53.050 0.185 0.000 0.858 81 N CB -0.216 38.348 38.487 0.129 0.000 0.989 81 N HN 0.448 nan 8.380 nan 0.000 0.426 82 K N 0.516 120.976 120.400 0.100 0.000 2.147 82 K HA -0.015 4.303 4.320 -0.003 0.000 0.205 82 K C 1.546 178.179 176.600 0.055 0.000 1.049 82 K CA 0.957 57.281 56.287 0.062 0.000 0.936 82 K CB 0.021 32.555 32.500 0.057 0.000 0.722 82 K HN 0.209 nan 8.250 nan 0.000 0.446 83 R N 0.063 120.609 120.500 0.078 0.000 2.312 83 R HA 0.080 4.419 4.340 -0.003 0.000 0.205 83 R C 0.236 176.575 176.300 0.065 0.000 0.904 83 R CA 0.182 56.310 56.100 0.046 0.000 1.052 83 R CB 0.503 30.814 30.300 0.018 0.000 1.014 83 R HN -0.026 nan 8.270 nan 0.000 0.503 84 T N 2.263 116.896 114.554 0.132 0.000 2.909 84 T HA 0.072 4.421 4.350 -0.003 0.000 0.289 84 T C 0.076 174.780 174.700 0.006 0.000 1.005 84 T CA -0.610 61.593 62.100 0.171 0.000 1.084 84 T CB 1.385 70.458 68.868 0.341 0.000 0.975 84 T HN 0.221 nan 8.240 nan 0.000 0.509 85 Q N 2.124 121.860 119.800 -0.105 0.000 2.428 85 Q HA 0.077 4.415 4.340 -0.003 0.000 0.276 85 Q C -0.771 175.006 176.000 -0.372 0.000 1.059 85 Q CA -0.337 55.307 55.803 -0.266 0.000 0.923 85 Q CB 0.367 28.864 28.738 -0.402 0.000 1.283 85 Q HN 0.423 nan 8.270 nan 0.000 0.447 86 D N 1.195 121.429 120.400 -0.276 0.000 2.372 86 D HA 0.207 4.845 4.640 -0.003 0.000 0.243 86 D C -0.733 175.331 176.300 -0.393 0.000 1.121 86 D CA 0.323 54.204 54.000 -0.198 0.000 0.898 86 D CB 0.368 41.119 40.800 -0.082 0.000 1.202 86 D HN 0.359 nan 8.370 nan 0.000 0.428 87 F N 0.046 119.943 119.950 -0.089 0.000 2.541 87 F HA 0.283 4.808 4.527 -0.003 0.000 0.331 87 F C 0.679 176.503 175.800 0.041 0.000 1.057 87 F CA -1.230 56.744 58.000 -0.043 0.000 0.975 87 F CB 1.072 39.996 39.000 -0.127 0.000 1.246 87 F HN 0.272 nan 8.300 nan 0.000 0.484 88 W N 1.880 123.244 121.300 0.107 0.000 2.137 88 W HA 0.124 4.782 4.660 -0.003 0.000 0.344 88 W C 0.020 176.565 176.519 0.043 0.000 1.286 88 W CA -0.383 56.989 57.345 0.046 0.000 1.240 88 W CB 0.719 30.195 29.460 0.028 0.000 1.141 88 W HN 0.485 nan 8.180 nan 0.000 0.579 89 E N 1.616 121.107 120.200 -1.181 0.000 2.442 89 E HA -0.039 4.309 4.350 -0.003 0.000 0.262 89 E C 0.860 177.134 176.600 -0.542 0.000 1.004 89 E CA 0.186 56.082 56.400 -0.840 0.000 0.928 89 E CB 1.262 30.371 29.700 -0.985 0.000 0.937 89 E HN 0.300 nan 8.360 nan 0.000 0.446 90 V N 2.761 122.506 119.914 -0.282 0.000 2.407 90 V HA -0.153 3.965 4.120 -0.003 0.000 0.248 90 V C 0.629 176.671 176.094 -0.086 0.000 1.055 90 V CA 1.858 64.070 62.300 -0.146 0.000 1.049 90 V CB -0.658 31.091 31.823 -0.123 0.000 0.662 90 V HN 0.758 nan 8.190 nan 0.000 0.455 91 Q N -1.011 118.727 119.800 -0.104 0.000 3.115 91 Q HA 0.218 4.556 4.340 -0.003 0.000 0.195 91 Q C -1.553 174.441 176.000 -0.009 0.000 0.832 91 Q CA 0.098 55.893 55.803 -0.013 0.000 1.287 91 Q CB -0.171 28.590 28.738 0.039 0.000 1.605 91 Q HN 0.367 nan 8.270 nan 0.000 0.620 92 L N 3.400 124.613 121.223 -0.018 0.000 2.389 92 L HA 0.839 5.178 4.340 -0.003 0.000 0.265 92 L C 0.426 177.320 176.870 0.039 0.000 1.167 92 L CA 0.393 55.222 54.840 -0.019 0.000 1.045 92 L CB 0.636 42.664 42.059 -0.052 0.000 1.351 92 L HN 0.821 nan 8.230 nan 0.000 0.419 93 G N 3.301 112.141 108.800 0.068 0.000 2.931 93 G HA2 0.010 3.968 3.960 -0.003 0.000 0.675 93 G HA3 0.010 3.968 3.960 -0.003 0.000 0.675 93 G C -1.098 173.893 174.900 0.153 0.000 1.339 93 G CA -0.723 44.434 45.100 0.095 0.000 0.866 93 G HN 0.520 nan 8.290 nan 0.000 0.616 94 I N 0.342 121.022 120.570 0.183 0.000 2.648 94 I HA 0.862 5.030 4.170 -0.003 0.000 0.304 94 I C -1.963 174.299 176.117 0.242 0.000 1.009 94 I CA -2.664 58.791 61.300 0.259 0.000 1.114 94 I CB 1.800 39.953 38.000 0.254 0.000 1.293 94 I HN 0.327 nan 8.210 nan 0.000 0.449 95 P HA 0.110 nan 4.420 nan 0.000 0.267 95 P C -1.128 176.272 177.300 0.166 0.000 1.200 95 P CA 0.237 63.471 63.100 0.225 0.000 0.772 95 P CB 0.233 32.079 31.700 0.243 0.000 0.855 96 H N 3.322 122.339 119.070 -0.088 0.000 2.459 96 H HA 0.200 4.754 4.556 -0.003 0.000 0.332 96 H C -1.833 173.218 175.328 -0.461 0.000 1.094 96 H CA -2.171 53.707 56.048 -0.284 0.000 1.224 96 H CB 1.786 31.354 29.762 -0.325 0.000 1.449 96 H HN 0.186 nan 8.280 nan 0.000 0.484 97 P HA -0.156 nan 4.420 nan 0.000 0.216 97 P C 1.146 178.116 177.300 -0.550 0.000 1.153 97 P CA 2.017 64.555 63.100 -0.937 0.000 0.858 97 P CB 0.028 30.772 31.700 -1.593 0.000 0.789 98 A N -0.505 122.039 122.820 -0.460 0.000 2.131 98 A HA -0.058 4.261 4.320 -0.003 0.000 0.220 98 A C 2.253 180.070 177.584 0.389 0.000 1.158 98 A CA 1.837 54.002 52.037 0.212 0.000 0.665 98 A CB -1.597 17.686 19.000 0.471 0.000 0.795 98 A HN 0.338 nan 8.150 nan 0.000 0.460 99 G N -1.113 107.734 108.800 0.078 0.000 2.986 99 G HA2 0.372 4.330 3.960 -0.003 0.000 0.213 99 G HA3 0.372 4.330 3.960 -0.003 0.000 0.213 99 G C 0.453 175.483 174.900 0.216 0.000 1.156 99 G CA -0.368 44.749 45.100 0.028 0.000 0.763 99 G HN 0.389 nan 8.290 nan 0.000 0.547 100 L N 1.735 123.045 121.223 0.146 0.000 2.416 100 L HA 0.256 4.595 4.340 -0.003 0.000 0.272 100 L C 0.339 177.291 176.870 0.136 0.000 1.161 100 L CA -0.646 54.206 54.840 0.020 0.000 0.845 100 L CB 0.741 42.622 42.059 -0.297 0.000 1.119 100 L HN -0.023 nan 8.230 nan 0.000 0.464 101 K N 2.708 123.156 120.400 0.079 0.000 2.219 101 K HA 0.166 4.484 4.320 -0.003 0.000 0.258 101 K C -0.193 176.336 176.600 -0.118 0.000 1.008 101 K CA -0.530 55.791 56.287 0.056 0.000 0.928 101 K CB 0.623 33.146 32.500 0.037 0.000 0.983 101 K HN 0.433 nan 8.250 nan 0.000 0.484 102 K N 1.689 122.074 120.400 -0.024 0.000 2.326 102 K HA 0.023 4.342 4.320 -0.003 0.000 0.275 102 K C -0.502 176.044 176.600 -0.089 0.000 1.018 102 K CA 0.056 56.308 56.287 -0.058 0.000 0.962 102 K CB 0.509 33.067 32.500 0.097 0.000 0.953 102 K HN 0.237 nan 8.250 nan 0.000 0.475 103 K N 3.711 124.038 120.400 -0.122 0.000 2.397 103 K HA 0.107 4.426 4.320 -0.003 0.000 0.253 103 K C 0.212 176.770 176.600 -0.071 0.000 0.932 103 K CA -0.489 55.744 56.287 -0.090 0.000 0.795 103 K CB 1.813 34.244 32.500 -0.115 0.000 1.159 103 K HN 0.560 nan 8.250 nan 0.000 0.424 104 K N 1.050 121.414 120.400 -0.060 0.000 2.032 104 K HA -0.104 4.215 4.320 -0.003 0.000 0.209 104 K C 0.297 176.828 176.600 -0.116 0.000 1.048 104 K CA 1.501 57.749 56.287 -0.064 0.000 0.927 104 K CB 0.224 32.694 32.500 -0.050 0.000 0.712 104 K HN 0.664 nan 8.250 nan 0.000 0.441 105 S N -0.411 115.162 115.700 -0.212 0.000 2.548 105 S HA 0.554 5.023 4.470 -0.003 0.000 0.276 105 S C -0.716 173.598 174.600 -0.476 0.000 1.129 105 S CA -0.770 57.197 58.200 -0.390 0.000 0.931 105 S CB 1.982 64.811 63.200 -0.619 0.000 1.068 105 S HN 0.133 nan 8.310 nan 0.000 0.480 106 V N -1.025 118.755 119.914 -0.224 0.000 3.049 106 V HA 0.937 5.055 4.120 -0.003 0.000 0.309 106 V C -0.826 175.385 176.094 0.195 0.000 1.148 106 V CA -0.602 61.712 62.300 0.022 0.000 0.990 106 V CB 1.518 33.361 31.823 0.033 0.000 1.039 106 V HN 0.969 nan 8.190 nan 0.000 0.430 107 T N 2.258 116.947 114.554 0.225 0.000 2.886 107 T HA 0.593 4.942 4.350 -0.003 0.000 0.292 107 T C -0.818 173.900 174.700 0.031 0.000 1.012 107 T CA -0.438 61.764 62.100 0.169 0.000 0.982 107 T CB 1.779 70.754 68.868 0.178 0.000 1.018 107 T HN 1.193 nan 8.240 nan 0.000 0.451 108 V N 5.436 125.324 119.914 -0.043 0.000 2.370 108 V HA 0.652 4.770 4.120 -0.003 0.000 0.279 108 V C -1.151 174.947 176.094 0.007 0.000 1.029 108 V CA -0.622 61.639 62.300 -0.065 0.000 0.870 108 V CB 0.245 31.913 31.823 -0.259 0.000 0.984 108 V HN 0.732 nan 8.190 nan 0.000 0.451 109 L N 7.336 128.557 121.223 -0.004 0.000 2.362 109 L HA 0.644 4.983 4.340 -0.003 0.000 0.275 109 L C -0.729 176.130 176.870 -0.020 0.000 0.998 109 L CA -0.737 54.098 54.840 -0.008 0.000 0.820 109 L CB 2.002 44.045 42.059 -0.027 0.000 1.270 109 L HN 0.695 nan 8.230 nan 0.000 0.415 110 D N 2.857 123.261 120.400 0.007 0.000 2.278 110 D HA 0.315 4.953 4.640 -0.003 0.000 0.245 110 D C -0.322 175.980 176.300 0.004 0.000 1.052 110 D CA -0.532 53.469 54.000 0.002 0.000 0.834 110 D CB 2.538 43.347 40.800 0.014 0.000 1.194 110 D HN 0.076 nan 8.370 nan 0.000 0.481 111 V N 1.682 121.606 119.914 0.016 0.000 2.585 111 V HA 0.335 4.454 4.120 -0.003 0.000 0.296 111 V C 1.382 177.471 176.094 -0.009 0.000 1.035 111 V CA -0.116 62.211 62.300 0.044 0.000 1.084 111 V CB 0.923 32.842 31.823 0.160 0.000 0.953 111 V HN 0.726 nan 8.190 nan 0.000 0.483 112 G N 2.322 111.125 108.800 0.006 0.000 2.370 112 G HA2 0.431 4.390 3.960 -0.003 0.000 0.272 112 G HA3 0.431 4.390 3.960 -0.003 0.000 0.272 112 G C -0.072 174.818 174.900 -0.018 0.000 1.208 112 G CA -0.275 44.813 45.100 -0.019 0.000 0.856 112 G HN 0.931 nan 8.290 nan 0.000 0.500 113 D N 0.401 120.754 120.400 -0.077 0.000 2.697 113 D HA -0.203 4.436 4.640 -0.003 0.000 0.238 113 D C 1.679 177.937 176.300 -0.070 0.000 1.152 113 D CA 1.019 54.964 54.000 -0.092 0.000 0.666 113 D CB -0.809 40.017 40.800 0.043 0.000 1.037 113 D HN 0.671 nan 8.370 nan 0.000 0.423 114 A N -0.152 122.537 122.820 -0.218 0.000 1.859 114 A HA -0.300 4.018 4.320 -0.003 0.000 0.218 114 A C 1.794 179.401 177.584 0.038 0.000 1.209 114 A CA 1.665 53.559 52.037 -0.238 0.000 0.639 114 A CB -0.656 17.792 19.000 -0.921 0.000 0.835 114 A HN 0.487 nan 8.150 nan 0.000 0.450 115 Y N -1.014 119.164 120.300 -0.202 0.000 2.181 115 Y HA -0.120 4.428 4.550 -0.003 0.000 0.288 115 Y C 2.272 178.368 175.900 0.327 0.000 1.146 115 Y CA 0.351 58.474 58.100 0.037 0.000 1.164 115 Y CB -1.245 37.181 38.460 -0.057 0.000 0.982 115 Y HN 0.418 nan 8.280 nan 0.000 0.515 116 F N -0.852 119.245 119.950 0.244 0.000 2.604 116 F HA -0.101 4.425 4.527 -0.003 0.000 0.298 116 F C 1.666 177.572 175.800 0.177 0.000 1.131 116 F CA 0.331 58.453 58.000 0.204 0.000 1.457 116 F CB -0.035 39.059 39.000 0.157 0.000 1.095 116 F HN -0.076 nan 8.300 nan 0.000 0.574 117 S N -0.098 115.826 115.700 0.373 0.000 2.634 117 S HA 0.154 4.622 4.470 -0.003 0.000 0.221 117 S C 0.164 174.928 174.600 0.273 0.000 0.952 117 S CA 0.052 58.420 58.200 0.280 0.000 0.930 117 S CB 0.187 63.536 63.200 0.248 0.000 0.780 117 S HN -0.099 nan 8.310 nan 0.000 0.498 118 V N 3.974 124.072 119.914 0.305 0.000 2.638 118 V HA 0.416 4.534 4.120 -0.003 0.000 0.306 118 V C -2.533 173.683 176.094 0.204 0.000 1.052 118 V CA -2.239 60.209 62.300 0.245 0.000 0.885 118 V CB 2.355 34.346 31.823 0.281 0.000 0.999 118 V HN 0.023 nan 8.190 nan 0.000 0.424 119 P HA 0.259 nan 4.420 nan 0.000 0.275 119 P C -0.838 176.533 177.300 0.120 0.000 1.228 119 P CA -0.277 62.901 63.100 0.129 0.000 0.786 119 P CB 1.542 33.308 31.700 0.110 0.000 0.927 120 L N 2.247 123.535 121.223 0.109 0.000 2.309 120 L HA 0.284 4.622 4.340 -0.003 0.000 0.282 120 L C 0.416 177.348 176.870 0.104 0.000 1.036 120 L CA -0.705 54.190 54.840 0.093 0.000 0.806 120 L CB 1.170 43.269 42.059 0.068 0.000 1.220 120 L HN 0.372 nan 8.230 nan 0.000 0.429 121 D N 2.955 123.424 120.400 0.114 0.000 2.662 121 D HA -0.181 4.458 4.640 -0.003 0.000 0.233 121 D C 1.069 177.455 176.300 0.142 0.000 1.129 121 D CA 0.763 54.841 54.000 0.130 0.000 0.851 121 D CB 0.835 41.724 40.800 0.149 0.000 1.152 121 D HN 0.640 nan 8.370 nan 0.000 0.507 122 E N 2.530 122.791 120.200 0.102 0.000 2.130 122 E HA -0.238 4.111 4.350 -0.003 0.000 0.196 122 E C 0.818 177.457 176.600 0.066 0.000 0.998 122 E CA 1.463 57.907 56.400 0.073 0.000 0.806 122 E CB 0.200 29.933 29.700 0.055 0.000 0.738 122 E HN 0.544 nan 8.360 nan 0.000 0.459 123 D N -0.760 119.698 120.400 0.098 0.000 2.350 123 D HA -0.122 4.516 4.640 -0.003 0.000 0.216 123 D C 1.083 177.439 176.300 0.094 0.000 0.968 123 D CA 0.594 54.647 54.000 0.087 0.000 0.894 123 D CB 0.022 40.897 40.800 0.125 0.000 0.909 123 D HN 0.260 nan 8.370 nan 0.000 0.520 124 F N 0.732 120.677 119.950 -0.008 0.000 2.717 124 F HA 0.201 4.726 4.527 -0.003 0.000 0.297 124 F C 1.968 177.713 175.800 -0.092 0.000 1.113 124 F CA -0.192 57.826 58.000 0.030 0.000 1.319 124 F CB 0.306 39.366 39.000 0.100 0.000 1.097 124 F HN -0.310 nan 8.300 nan 0.000 0.595 125 R N 1.170 121.640 120.500 -0.051 0.000 2.127 125 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 125 R C 2.193 178.381 176.300 -0.186 0.000 1.134 125 R CA 1.784 57.840 56.100 -0.072 0.000 0.975 125 R CB -0.403 29.900 30.300 0.006 0.000 0.865 125 R HN 0.385 nan 8.270 nan 0.000 0.447 126 K N -0.286 119.910 120.400 -0.340 0.000 2.211 126 K HA -0.144 4.174 4.320 -0.003 0.000 0.203 126 K C 0.952 177.370 176.600 -0.303 0.000 1.050 126 K CA 1.341 57.456 56.287 -0.287 0.000 0.945 126 K CB -0.178 32.142 32.500 -0.300 0.000 0.732 126 K HN 0.209 nan 8.250 nan 0.000 0.451 127 Y N 2.660 122.697 120.300 -0.437 0.000 2.583 127 Y HA -0.028 4.521 4.550 -0.003 0.000 0.293 127 Y C 2.119 177.870 175.900 -0.249 0.000 1.157 127 Y CA 1.059 58.813 58.100 -0.576 0.000 1.315 127 Y CB -0.311 37.553 38.460 -0.993 0.000 1.021 127 Y HN 0.303 nan 8.280 nan 0.000 0.536 128 T N -2.830 111.717 114.554 -0.012 0.000 3.122 128 T HA 0.482 4.831 4.350 -0.003 0.000 0.250 128 T C 0.878 175.845 174.700 0.445 0.000 1.067 128 T CA -0.020 62.233 62.100 0.256 0.000 0.966 128 T CB -0.481 68.526 68.868 0.232 0.000 1.002 128 T HN 0.183 nan 8.240 nan 0.000 0.542 129 A N 1.918 124.911 122.820 0.288 0.000 2.546 129 A HA 0.517 4.835 4.320 -0.003 0.000 0.243 129 A C 0.020 177.813 177.584 0.348 0.000 1.063 129 A CA -0.381 51.801 52.037 0.241 0.000 0.757 129 A CB -0.593 18.491 19.000 0.139 0.000 0.991 129 A HN 0.714 nan 8.150 nan 0.000 0.503 130 F N 0.073 120.122 119.950 0.165 0.000 2.664 130 F HA 0.878 5.403 4.527 -0.003 0.000 0.329 130 F C 0.000 175.873 175.800 0.121 0.000 1.090 130 F CA -0.649 57.431 58.000 0.134 0.000 0.978 130 F CB 1.433 40.511 39.000 0.129 0.000 1.378 130 F HN 0.538 nan 8.300 nan 0.000 0.495 131 T N -0.479 114.203 114.554 0.213 0.000 2.937 131 T HA 0.641 4.989 4.350 -0.003 0.000 0.297 131 T C -0.904 173.897 174.700 0.169 0.000 0.991 131 T CA -0.516 61.630 62.100 0.077 0.000 0.990 131 T CB 0.842 69.738 68.868 0.047 0.000 0.991 131 T HN 0.746 nan 8.240 nan 0.000 0.440 132 I N 5.586 126.237 120.570 0.135 0.000 2.363 132 I HA 0.286 4.454 4.170 -0.003 0.000 0.292 132 I C -1.852 174.301 176.117 0.061 0.000 1.075 132 I CA -2.206 59.175 61.300 0.136 0.000 1.333 132 I CB 0.828 38.915 38.000 0.145 0.000 1.415 132 I HN 0.427 nan 8.210 nan 0.000 0.502 133 P HA 0.082 nan 4.420 nan 0.000 0.272 133 P C -0.295 177.003 177.300 -0.004 0.000 1.223 133 P CA -0.340 62.772 63.100 0.020 0.000 0.784 133 P CB 0.890 32.603 31.700 0.022 0.000 0.923 134 S N 2.034 117.722 115.700 -0.021 0.000 2.614 134 S HA 0.283 4.752 4.470 -0.003 0.000 0.265 134 S C 0.690 175.269 174.600 -0.035 0.000 1.303 134 S CA -0.797 57.386 58.200 -0.029 0.000 1.000 134 S CB -0.134 63.045 63.200 -0.034 0.000 0.935 134 S HN 0.335 nan 8.310 nan 0.000 0.551 135 I N 2.643 123.192 120.570 -0.036 0.000 2.828 135 I HA -0.100 4.069 4.170 -0.003 0.000 0.292 135 I C 0.681 176.771 176.117 -0.045 0.000 1.206 135 I CA 0.450 61.727 61.300 -0.039 0.000 1.420 135 I CB -0.657 37.323 38.000 -0.034 0.000 1.368 135 I HN 0.711 nan 8.210 nan 0.000 0.556 136 N N 4.951 123.618 118.700 -0.055 0.000 2.681 136 N HA -0.275 4.463 4.740 -0.003 0.000 0.250 136 N C 0.511 175.974 175.510 -0.079 0.000 1.133 136 N CA 1.221 54.228 53.050 -0.072 0.000 0.732 136 N CB -0.986 37.466 38.487 -0.059 0.000 1.107 136 N HN 0.827 nan 8.380 nan 0.000 0.559 137 N N -0.621 118.037 118.700 -0.069 0.000 2.782 137 N HA -0.196 4.542 4.740 -0.003 0.000 0.251 137 N C 0.795 176.272 175.510 -0.055 0.000 1.101 137 N CA 1.542 54.552 53.050 -0.066 0.000 0.764 137 N CB -0.756 37.675 38.487 -0.093 0.000 1.122 137 N HN 0.613 nan 8.380 nan 0.000 0.561 138 E N -0.428 119.742 120.200 -0.049 0.000 2.072 138 E HA 0.037 4.386 4.350 -0.003 0.000 0.190 138 E C 0.740 177.317 176.600 -0.038 0.000 0.982 138 E CA 1.704 58.078 56.400 -0.042 0.000 0.803 138 E CB 0.082 29.759 29.700 -0.038 0.000 0.755 138 E HN 0.631 nan 8.360 nan 0.000 0.453 139 T N -1.899 112.632 114.554 -0.038 0.000 2.949 139 T HA 0.587 4.935 4.350 -0.003 0.000 0.287 139 T C -2.614 172.062 174.700 -0.040 0.000 1.034 139 T CA -2.309 59.769 62.100 -0.038 0.000 1.018 139 T CB 1.266 70.112 68.868 -0.037 0.000 1.135 139 T HN -0.245 nan 8.240 nan 0.000 0.532 140 P HA 0.269 nan 4.420 nan 0.000 0.262 140 P C 0.568 177.836 177.300 -0.054 0.000 1.182 140 P CA 0.121 63.192 63.100 -0.049 0.000 0.761 140 P CB 0.005 31.672 31.700 -0.055 0.000 0.795 141 G N 2.640 111.409 108.800 -0.052 0.000 2.621 141 G HA2 0.402 4.361 3.960 -0.003 0.000 0.271 141 G HA3 0.402 4.361 3.960 -0.003 0.000 0.271 141 G C -0.431 174.415 174.900 -0.090 0.000 1.236 141 G CA -0.738 44.331 45.100 -0.052 0.000 0.958 141 G HN 0.447 nan 8.290 nan 0.000 0.512 142 I N 0.486 120.998 120.570 -0.096 0.000 2.304 142 I HA 0.308 4.476 4.170 -0.003 0.000 0.291 142 I C 0.322 176.265 176.117 -0.290 0.000 1.018 142 I CA -0.246 60.936 61.300 -0.196 0.000 1.260 142 I CB 1.176 39.091 38.000 -0.142 0.000 1.390 142 I HN 0.235 nan 8.210 nan 0.000 0.475 143 R N 5.743 125.994 120.500 -0.415 0.000 2.393 143 R HA 0.607 4.945 4.340 -0.003 0.000 0.310 143 R C -1.447 174.468 176.300 -0.641 0.000 0.968 143 R CA -0.646 55.203 56.100 -0.418 0.000 0.867 143 R CB 1.745 31.892 30.300 -0.255 0.000 1.124 143 R HN 0.424 nan 8.270 nan 0.000 0.450 144 Y N 0.521 120.440 120.300 -0.634 0.000 2.633 144 Y HA 0.305 4.853 4.550 -0.003 0.000 0.339 144 Y C -0.078 175.532 175.900 -0.483 0.000 1.045 144 Y CA -0.822 56.912 58.100 -0.611 0.000 1.098 144 Y CB 2.195 40.165 38.460 -0.816 0.000 1.296 144 Y HN 0.458 nan 8.280 nan 0.000 0.494 145 Q N -0.036 119.752 119.800 -0.021 0.000 2.379 145 Q HA 0.479 4.818 4.340 -0.003 0.000 0.278 145 Q C -2.068 174.018 176.000 0.142 0.000 1.068 145 Q CA -1.056 54.822 55.803 0.124 0.000 0.816 145 Q CB 1.917 30.692 28.738 0.062 0.000 1.387 145 Q HN 0.668 nan 8.270 nan 0.000 0.413 146 Y N 1.560 121.967 120.300 0.178 0.000 2.397 146 Y HA 0.105 4.653 4.550 -0.003 0.000 0.335 146 Y C 0.999 176.921 175.900 0.036 0.000 1.213 146 Y CA 0.446 58.607 58.100 0.101 0.000 1.391 146 Y CB 0.767 39.283 38.460 0.093 0.000 1.293 146 Y HN 0.733 nan 8.280 nan 0.000 0.557 147 N N 0.774 119.556 118.700 0.137 0.000 2.197 147 N HA 0.080 4.818 4.740 -0.003 0.000 0.201 147 N C -0.492 175.094 175.510 0.127 0.000 1.148 147 N CA 0.389 53.499 53.050 0.099 0.000 0.883 147 N CB 0.790 39.306 38.487 0.048 0.000 1.012 147 N HN 0.369 nan 8.380 nan 0.000 0.507 148 V N -2.189 117.837 119.914 0.187 0.000 3.155 148 V HA 0.541 4.659 4.120 -0.003 0.000 0.313 148 V C 0.087 176.316 176.094 0.225 0.000 1.162 148 V CA -1.176 61.249 62.300 0.209 0.000 1.048 148 V CB 1.448 33.402 31.823 0.219 0.000 1.092 148 V HN -0.147 nan 8.190 nan 0.000 0.447 149 L N 2.408 123.776 121.223 0.242 0.000 2.530 149 L HA 0.329 4.668 4.340 -0.003 0.000 0.273 149 L C -2.235 174.759 176.870 0.207 0.000 1.141 149 L CA -1.096 53.837 54.840 0.156 0.000 0.905 149 L CB 0.168 42.287 42.059 0.100 0.000 1.202 149 L HN 0.483 nan 8.230 nan 0.000 0.473 150 P HA 0.074 nan 4.420 nan 0.000 0.275 150 P C -0.708 176.686 177.300 0.157 0.000 1.227 150 P CA -0.534 62.494 63.100 -0.119 0.000 0.781 150 P CB 0.522 31.830 31.700 -0.654 0.000 0.906 151 Q N 1.579 121.590 119.800 0.351 0.000 2.300 151 Q HA 0.211 4.550 4.340 -0.003 0.000 0.280 151 Q C 1.462 177.644 176.000 0.303 0.000 1.033 151 Q CA 1.422 57.422 55.803 0.328 0.000 0.903 151 Q CB -0.006 28.854 28.738 0.204 0.000 1.195 151 Q HN 0.915 nan 8.270 nan 0.000 0.386 152 G N 2.587 111.527 108.800 0.234 0.000 2.179 152 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.260 152 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.260 152 G C -0.347 174.684 174.900 0.218 0.000 0.977 152 G CA 0.202 45.438 45.100 0.226 0.000 0.641 152 G HN 0.627 nan 8.290 nan 0.000 0.533 153 W N 1.560 122.736 121.300 -0.205 0.000 2.251 153 W HA 0.609 5.267 4.660 -0.003 0.000 0.329 153 W C 1.332 177.681 176.519 -0.283 0.000 1.234 153 W CA -0.486 56.599 57.345 -0.433 0.000 1.228 153 W CB 0.846 29.861 29.460 -0.742 0.000 1.135 153 W HN 0.025 nan 8.180 nan 0.000 0.576 154 K N 2.412 122.243 120.400 -0.948 0.000 2.103 154 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 154 K C 1.628 177.524 176.600 -1.173 0.000 1.048 154 K CA 1.852 57.644 56.287 -0.825 0.000 0.930 154 K CB -0.544 31.627 32.500 -0.549 0.000 0.716 154 K HN 0.750 nan 8.250 nan 0.000 0.444 155 G N -0.642 106.826 108.800 -2.220 0.000 2.939 155 G HA2 -0.048 3.911 3.960 -0.003 0.000 0.210 155 G HA3 -0.048 3.911 3.960 -0.003 0.000 0.210 155 G C 1.184 175.318 174.900 -1.277 0.000 1.160 155 G CA 0.028 43.732 45.100 -2.325 0.000 0.770 155 G HN 0.206 nan 8.290 nan 0.000 0.543 156 S N 1.724 116.927 115.700 -0.828 0.000 2.348 156 S HA -0.068 4.401 4.470 -0.003 0.000 0.221 156 S C 0.235 174.479 174.600 -0.593 0.000 1.033 156 S CA 1.478 59.303 58.200 -0.625 0.000 1.010 156 S CB -0.605 62.037 63.200 -0.929 0.000 0.891 156 S HN 0.353 nan 8.310 nan 0.000 0.442 157 P HA -0.016 nan 4.420 nan 0.000 0.217 157 P C 1.251 178.481 177.300 -0.116 0.000 1.150 157 P CA 1.441 64.448 63.100 -0.156 0.000 0.832 157 P CB -0.134 31.496 31.700 -0.116 0.000 0.787 158 A N -0.223 122.426 122.820 -0.286 0.000 1.898 158 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 158 A C 2.343 179.835 177.584 -0.153 0.000 1.181 158 A CA 1.232 53.137 52.037 -0.221 0.000 0.620 158 A CB -1.490 17.312 19.000 -0.329 0.000 0.819 158 A HN 0.109 nan 8.150 nan 0.000 0.442 159 I N -1.889 118.544 120.570 -0.228 0.000 2.353 159 I HA -0.164 4.004 4.170 -0.003 0.000 0.248 159 I C 2.284 178.387 176.117 -0.024 0.000 1.119 159 I CA 1.091 62.330 61.300 -0.102 0.000 1.417 159 I CB -0.260 37.688 38.000 -0.086 0.000 1.078 159 I HN 0.444 nan 8.210 nan 0.000 0.421 160 F N 1.738 121.633 119.950 -0.092 0.000 2.069 160 F HA -0.289 4.236 4.527 -0.003 0.000 0.298 160 F C 2.682 178.476 175.800 -0.010 0.000 1.113 160 F CA 1.750 59.748 58.000 -0.003 0.000 1.214 160 F CB -0.321 38.735 39.000 0.093 0.000 0.978 160 F HN -0.001 nan 8.300 nan 0.000 0.474 161 Q N 0.418 120.239 119.800 0.036 0.000 2.112 161 Q HA -0.204 4.134 4.340 -0.003 0.000 0.206 161 Q C 2.580 178.493 176.000 -0.144 0.000 0.987 161 Q CA 2.087 57.859 55.803 -0.052 0.000 0.858 161 Q CB -1.088 27.672 28.738 0.037 0.000 0.905 161 Q HN 0.612 nan 8.270 nan 0.000 0.420 162 S N -0.704 114.934 115.700 -0.103 0.000 2.428 162 S HA -0.023 4.445 4.470 -0.003 0.000 0.230 162 S C 2.127 176.638 174.600 -0.148 0.000 1.014 162 S CA 1.098 59.245 58.200 -0.088 0.000 0.957 162 S CB -0.076 63.105 63.200 -0.032 0.000 0.784 162 S HN 0.154 nan 8.310 nan 0.000 0.499 163 S N 1.735 117.307 115.700 -0.213 0.000 2.368 163 S HA 0.037 4.505 4.470 -0.003 0.000 0.224 163 S C 1.795 176.203 174.600 -0.320 0.000 1.029 163 S CA 1.411 59.465 58.200 -0.243 0.000 0.988 163 S CB -0.473 62.588 63.200 -0.232 0.000 0.838 163 S HN 0.570 nan 8.310 nan 0.000 0.462 164 M N 2.059 121.389 119.600 -0.450 0.000 2.159 164 M HA -0.072 4.406 4.480 -0.003 0.000 0.263 164 M C 1.878 178.040 176.300 -0.230 0.000 1.063 164 M CA 1.649 56.721 55.300 -0.380 0.000 1.110 164 M CB -1.238 31.100 32.600 -0.437 0.000 1.374 164 M HN 0.141 nan 8.290 nan 0.000 0.411 165 T N 0.388 114.827 114.554 -0.192 0.000 2.777 165 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 165 T C 1.834 176.454 174.700 -0.134 0.000 1.040 165 T CA 1.579 63.603 62.100 -0.127 0.000 1.141 165 T CB -0.145 68.670 68.868 -0.089 0.000 0.868 165 T HN 0.440 nan 8.240 nan 0.000 0.444 166 K N 0.468 120.768 120.400 -0.168 0.000 2.057 166 K HA 0.078 4.396 4.320 -0.003 0.000 0.206 166 K C 2.209 178.647 176.600 -0.269 0.000 1.050 166 K CA 1.017 57.190 56.287 -0.189 0.000 0.935 166 K CB -0.241 32.142 32.500 -0.195 0.000 0.715 166 K HN 0.309 nan 8.250 nan 0.000 0.439 167 I N 1.071 121.434 120.570 -0.345 0.000 2.252 167 I HA -0.275 3.894 4.170 -0.003 0.000 0.245 167 I C 2.090 178.136 176.117 -0.117 0.000 1.102 167 I CA 1.133 62.159 61.300 -0.457 0.000 1.385 167 I CB -0.129 37.603 38.000 -0.447 0.000 1.064 167 I HN 0.136 nan 8.210 nan 0.000 0.414 168 L N 0.352 121.527 121.223 -0.080 0.000 2.201 168 L HA -0.187 4.151 4.340 -0.003 0.000 0.212 168 L C 2.527 179.401 176.870 0.008 0.000 1.105 168 L CA 0.967 55.804 54.840 -0.005 0.000 0.775 168 L CB -0.522 41.512 42.059 -0.042 0.000 0.913 168 L HN 0.340 nan 8.230 nan 0.000 0.440 169 E N 0.899 121.077 120.200 -0.036 0.000 2.065 169 E HA -0.255 4.094 4.350 -0.003 0.000 0.201 169 E C -0.630 175.959 176.600 -0.019 0.000 1.016 169 E CA 1.867 58.248 56.400 -0.031 0.000 0.818 169 E CB -0.596 29.071 29.700 -0.055 0.000 0.749 169 E HN 0.317 nan 8.360 nan 0.000 0.453 170 P HA -0.110 nan 4.420 nan 0.000 0.218 170 P C 1.010 178.257 177.300 -0.088 0.000 1.149 170 P CA 0.945 64.029 63.100 -0.026 0.000 0.817 170 P CB -0.189 31.543 31.700 0.054 0.000 0.785 171 F N 0.462 120.228 119.950 -0.307 0.000 2.325 171 F HA -0.040 4.484 4.527 -0.004 0.000 0.299 171 F C 2.108 177.819 175.800 -0.148 0.000 1.090 171 F CA 1.118 58.936 58.000 -0.305 0.000 1.392 171 F CB -0.105 38.648 39.000 -0.410 0.000 1.053 171 F HN -0.268 nan 8.300 nan 0.000 0.521 172 R N 0.080 120.623 120.500 0.072 0.000 2.073 172 R HA -0.117 4.221 4.340 -0.003 0.000 0.229 172 R C 2.286 178.556 176.300 -0.050 0.000 1.120 172 R CA 1.309 57.432 56.100 0.038 0.000 0.967 172 R CB -0.386 29.936 30.300 0.038 0.000 0.862 172 R HN 0.201 nan 8.270 nan 0.000 0.436 173 K N 1.184 121.547 120.400 -0.062 0.000 2.032 173 K HA -0.202 4.116 4.320 -0.003 0.000 0.209 173 K C 1.842 178.379 176.600 -0.104 0.000 1.048 173 K CA 1.626 57.874 56.287 -0.066 0.000 0.927 173 K CB 0.108 32.577 32.500 -0.052 0.000 0.712 173 K HN 0.181 nan 8.250 nan 0.000 0.441 174 Q N -0.312 119.387 119.800 -0.169 0.000 2.482 174 Q HA 0.034 4.372 4.340 -0.003 0.000 0.209 174 Q C -0.311 175.528 176.000 -0.268 0.000 0.961 174 Q CA 0.384 56.060 55.803 -0.212 0.000 0.945 174 Q CB 0.411 28.993 28.738 -0.261 0.000 1.012 174 Q HN 0.234 nan 8.270 nan 0.000 0.515 175 N N 0.263 118.803 118.700 -0.266 0.000 2.687 175 N HA 0.101 4.839 4.740 -0.003 0.000 0.275 175 N C -2.327 173.134 175.510 -0.082 0.000 1.789 175 N CA -0.691 52.222 53.050 -0.228 0.000 0.806 175 N CB 1.294 39.521 38.487 -0.434 0.000 1.256 175 N HN 0.049 nan 8.380 nan 0.000 0.500 176 P HA -0.093 nan 4.420 nan 0.000 0.217 176 P C 0.564 177.870 177.300 0.010 0.000 1.150 176 P CA 1.195 64.286 63.100 -0.015 0.000 0.832 176 P CB 0.435 32.123 31.700 -0.019 0.000 0.787 177 D N -0.280 120.122 120.400 0.004 0.000 2.389 177 D HA -0.011 4.627 4.640 -0.003 0.000 0.221 177 D C 0.888 177.220 176.300 0.054 0.000 0.974 177 D CA 0.769 54.783 54.000 0.024 0.000 0.923 177 D CB -0.337 40.472 40.800 0.017 0.000 0.892 177 D HN 0.318 nan 8.370 nan 0.000 0.518 178 I N 0.259 120.871 120.570 0.070 0.000 2.441 178 I HA 0.193 4.361 4.170 -0.003 0.000 0.295 178 I C -0.285 175.911 176.117 0.132 0.000 0.994 178 I CA -0.929 60.443 61.300 0.119 0.000 1.144 178 I CB 2.588 40.689 38.000 0.169 0.000 1.314 178 I HN -0.405 nan 8.210 nan 0.000 0.445 179 V N 7.147 127.148 119.914 0.146 0.000 2.427 179 V HA 0.454 4.572 4.120 -0.003 0.000 0.286 179 V C -0.069 176.142 176.094 0.196 0.000 1.034 179 V CA -0.350 62.056 62.300 0.177 0.000 0.893 179 V CB 1.684 33.629 31.823 0.203 0.000 0.982 179 V HN 0.442 nan 8.190 nan 0.000 0.452 180 I N 5.355 126.043 120.570 0.196 0.000 2.468 180 I HA 0.383 4.551 4.170 -0.003 0.000 0.284 180 I C -1.315 174.931 176.117 0.215 0.000 1.038 180 I CA -0.602 60.797 61.300 0.165 0.000 1.083 180 I CB 1.619 39.655 38.000 0.061 0.000 1.223 180 I HN 0.443 nan 8.210 nan 0.000 0.443 181 Y N 4.627 124.930 120.300 0.005 0.000 2.320 181 Y HA 0.353 4.902 4.550 -0.002 0.000 0.334 181 Y C 0.266 176.132 175.900 -0.056 0.000 1.055 181 Y CA -0.668 57.447 58.100 0.025 0.000 1.143 181 Y CB 1.206 39.734 38.460 0.114 0.000 1.193 181 Y HN 0.448 nan 8.280 nan 0.000 0.477 182 Q N 3.271 123.121 119.800 0.084 0.000 2.303 182 Q HA 0.317 4.655 4.340 -0.003 0.000 0.257 182 Q C -1.580 174.529 176.000 0.182 0.000 0.941 182 Q CA -0.568 55.260 55.803 0.043 0.000 0.931 182 Q CB 1.513 30.260 28.738 0.016 0.000 1.215 182 Q HN 0.641 nan 8.270 nan 0.000 0.437 183 Y N 4.538 124.834 120.300 -0.007 0.000 2.315 183 Y HA 0.270 4.819 4.550 -0.002 0.000 0.324 183 Y C -0.000 175.965 175.900 0.109 0.000 1.062 183 Y CA -0.435 57.752 58.100 0.145 0.000 1.159 183 Y CB 0.534 39.239 38.460 0.408 0.000 1.145 183 Y HN 0.858 nan 8.280 nan 0.000 0.442 184 M N 1.380 120.765 119.600 -0.357 0.000 7.319 184 M HA -0.360 4.119 4.480 -0.003 0.000 0.313 184 M C 0.224 176.493 176.300 -0.052 0.000 0.480 184 M CA 2.274 57.403 55.300 -0.285 0.000 1.311 184 M CB -0.934 31.386 32.600 -0.467 0.000 0.421 184 M HN 0.771 nan 8.290 nan 0.000 0.747 185 D N 0.220 120.543 120.400 -0.129 0.000 2.427 185 D HA 0.308 4.946 4.640 -0.003 0.000 0.224 185 D C -0.619 175.673 176.300 -0.013 0.000 1.157 185 D CA 0.015 53.962 54.000 -0.088 0.000 0.828 185 D CB -0.132 40.431 40.800 -0.395 0.000 0.974 185 D HN 0.244 nan 8.370 nan 0.000 0.498 186 D N 0.199 120.582 120.400 -0.028 0.000 2.217 186 D HA 0.485 5.123 4.640 -0.003 0.000 0.248 186 D C -0.221 175.886 176.300 -0.323 0.000 1.008 186 D CA -0.406 53.505 54.000 -0.147 0.000 0.914 186 D CB 1.811 42.534 40.800 -0.128 0.000 1.182 186 D HN 0.060 nan 8.370 nan 0.000 0.451 187 L N 1.623 122.612 121.223 -0.390 0.000 2.386 187 L HA 0.452 4.791 4.340 -0.003 0.000 0.271 187 L C -1.092 175.482 176.870 -0.493 0.000 0.993 187 L CA -0.942 53.658 54.840 -0.399 0.000 0.819 187 L CB 1.431 43.390 42.059 -0.167 0.000 1.294 187 L HN 0.314 nan 8.230 nan 0.000 0.414 188 Y N 1.934 122.213 120.300 -0.035 0.000 2.331 188 Y HA 0.632 5.181 4.550 -0.003 0.000 0.334 188 Y C -0.321 175.540 175.900 -0.064 0.000 0.960 188 Y CA -1.221 56.797 58.100 -0.138 0.000 1.130 188 Y CB 2.071 40.353 38.460 -0.297 0.000 1.164 188 Y HN 0.118 nan 8.280 nan 0.000 0.458 189 V N 2.493 122.459 119.914 0.086 0.000 2.588 189 V HA 0.916 5.034 4.120 -0.003 0.000 0.304 189 V C -0.029 176.154 176.094 0.149 0.000 1.042 189 V CA -0.699 61.661 62.300 0.099 0.000 0.877 189 V CB 1.748 33.605 31.823 0.056 0.000 0.996 189 V HN 0.951 nan 8.190 nan 0.000 0.425 190 G N 2.155 111.051 108.800 0.160 0.000 2.706 190 G HA2 0.767 4.725 3.960 -0.003 0.000 0.297 190 G HA3 0.767 4.725 3.960 -0.003 0.000 0.297 190 G C -0.858 174.138 174.900 0.160 0.000 1.403 190 G CA 0.016 45.198 45.100 0.137 0.000 0.954 190 G HN 1.040 nan 8.290 nan 0.000 0.500 191 S N -0.468 115.309 115.700 0.129 0.000 2.705 191 S HA 0.647 5.115 4.470 -0.003 0.000 0.280 191 S C -1.249 173.366 174.600 0.024 0.000 1.174 191 S CA -0.786 57.485 58.200 0.117 0.000 0.823 191 S CB 2.448 65.793 63.200 0.241 0.000 1.162 191 S HN 0.278 nan 8.310 nan 0.000 0.487 192 D N 1.009 121.429 120.400 0.033 0.000 2.755 192 D HA 0.376 5.015 4.640 -0.003 0.000 0.257 192 D C -0.417 175.896 176.300 0.021 0.000 1.291 192 D CA -0.012 53.991 54.000 0.006 0.000 0.836 192 D CB 0.030 40.833 40.800 0.005 0.000 1.059 192 D HN 0.402 nan 8.370 nan 0.000 0.486 193 L N 0.903 122.155 121.223 0.048 0.000 2.357 193 L HA 0.238 4.576 4.340 -0.003 0.000 0.273 193 L C 0.705 177.595 176.870 0.033 0.000 1.080 193 L CA -1.008 53.871 54.840 0.065 0.000 0.803 193 L CB 0.732 42.872 42.059 0.135 0.000 1.174 193 L HN -0.128 nan 8.230 nan 0.000 0.443 194 E N 1.204 121.425 120.200 0.035 0.000 2.408 194 E HA 0.054 4.402 4.350 -0.003 0.000 0.259 194 E C 0.941 177.574 176.600 0.056 0.000 1.110 194 E CA -0.221 56.194 56.400 0.025 0.000 0.929 194 E CB 0.500 30.215 29.700 0.025 0.000 0.971 194 E HN 0.392 nan 8.360 nan 0.000 0.438 195 I N 1.154 121.749 120.570 0.040 0.000 2.181 195 I HA -0.358 3.811 4.170 -0.003 0.000 0.247 195 I C 2.011 178.201 176.117 0.121 0.000 1.081 195 I CA 2.040 63.386 61.300 0.077 0.000 1.340 195 I CB -0.699 37.332 38.000 0.052 0.000 1.036 195 I HN 0.786 nan 8.210 nan 0.000 0.417 196 G N -0.073 108.777 108.800 0.083 0.000 2.552 196 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.216 196 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.216 196 G C 1.425 176.376 174.900 0.086 0.000 1.240 196 G CA 0.405 45.550 45.100 0.075 0.000 0.796 196 G HN 0.432 nan 8.290 nan 0.000 0.568 197 Q N -0.626 119.226 119.800 0.085 0.000 2.541 197 Q HA -0.050 4.289 4.340 -0.003 0.000 0.215 197 Q C 1.967 178.033 176.000 0.111 0.000 0.977 197 Q CA 0.851 56.701 55.803 0.079 0.000 0.934 197 Q CB 0.008 28.785 28.738 0.065 0.000 0.988 197 Q HN 0.792 nan 8.270 nan 0.000 0.521 198 H N 0.393 119.489 119.070 0.043 0.000 2.361 198 H HA 0.122 4.678 4.556 0.000 0.000 0.308 198 H C 1.828 177.192 175.328 0.059 0.000 1.053 198 H CA 0.841 56.920 56.048 0.053 0.000 1.377 198 H CB 0.368 30.158 29.762 0.047 0.000 1.434 198 H HN -0.050 nan 8.280 nan 0.000 0.548 199 R N -0.366 120.195 120.500 0.101 0.000 2.139 199 R HA -0.120 4.218 4.340 -0.003 0.000 0.243 199 R C 1.910 178.208 176.300 -0.004 0.000 1.145 199 R CA 1.780 57.904 56.100 0.040 0.000 0.976 199 R CB -0.323 30.030 30.300 0.087 0.000 0.866 199 R HN 0.384 nan 8.270 nan 0.000 0.449 200 T N 0.768 115.331 114.554 0.015 0.000 2.812 200 T HA -0.044 4.304 4.350 -0.003 0.000 0.264 200 T C 1.738 176.449 174.700 0.019 0.000 1.042 200 T CA 0.770 62.883 62.100 0.023 0.000 1.140 200 T CB 0.054 68.943 68.868 0.035 0.000 0.870 200 T HN 0.072 nan 8.240 nan 0.000 0.445 201 K N 0.927 121.324 120.400 -0.005 0.000 2.097 201 K HA 0.045 4.364 4.320 -0.003 0.000 0.205 201 K C 2.213 178.832 176.600 0.032 0.000 1.050 201 K CA 0.630 56.941 56.287 0.040 0.000 0.938 201 K CB -0.445 32.071 32.500 0.027 0.000 0.718 201 K HN 0.282 nan 8.250 nan 0.000 0.442 202 I N 1.930 122.428 120.570 -0.120 0.000 2.163 202 I HA -0.257 3.911 4.170 -0.003 0.000 0.243 202 I C 2.053 178.150 176.117 -0.034 0.000 1.085 202 I CA 1.446 62.675 61.300 -0.118 0.000 1.347 202 I CB -1.013 36.897 38.000 -0.149 0.000 1.044 202 I HN 0.163 nan 8.210 nan 0.000 0.408 203 E N 0.890 121.091 120.200 0.002 0.000 2.085 203 E HA -0.215 4.133 4.350 -0.003 0.000 0.194 203 E C 2.035 178.676 176.600 0.068 0.000 0.994 203 E CA 1.028 57.447 56.400 0.032 0.000 0.801 203 E CB -0.326 29.397 29.700 0.038 0.000 0.743 203 E HN 0.593 nan 8.360 nan 0.000 0.453 204 E N 0.730 120.999 120.200 0.114 0.000 2.118 204 E HA -0.156 4.193 4.350 -0.003 0.000 0.195 204 E C 2.143 178.887 176.600 0.240 0.000 0.992 204 E CA 0.537 57.062 56.400 0.207 0.000 0.804 204 E CB -0.133 29.735 29.700 0.279 0.000 0.741 204 E HN 0.139 nan 8.360 nan 0.000 0.458 205 L N 1.332 122.598 121.223 0.072 0.000 2.044 205 L HA -0.125 4.213 4.340 -0.003 0.000 0.205 205 L C 2.238 179.039 176.870 -0.115 0.000 1.075 205 L CA 1.588 56.224 54.840 -0.340 0.000 0.747 205 L CB -0.374 41.322 42.059 -0.604 0.000 0.903 205 L HN 0.070 nan 8.230 nan 0.000 0.435 206 R N -0.683 119.790 120.500 -0.047 0.000 2.105 206 R HA -0.188 4.150 4.340 -0.003 0.000 0.239 206 R C 2.213 178.538 176.300 0.041 0.000 1.135 206 R CA 1.286 57.384 56.100 -0.003 0.000 0.967 206 R CB -0.184 30.120 30.300 0.006 0.000 0.861 206 R HN 0.497 nan 8.270 nan 0.000 0.442 207 Q N -0.376 119.468 119.800 0.074 0.000 2.123 207 Q HA -0.166 4.172 4.340 -0.003 0.000 0.199 207 Q C 1.948 178.023 176.000 0.124 0.000 0.966 207 Q CA 1.517 57.372 55.803 0.087 0.000 0.845 207 Q CB -0.240 28.556 28.738 0.096 0.000 0.907 207 Q HN 0.496 nan 8.270 nan 0.000 0.439 208 H N 0.088 119.222 119.070 0.107 0.000 2.387 208 H HA -0.105 4.450 4.556 -0.003 0.000 0.299 208 H C 1.717 177.181 175.328 0.227 0.000 1.090 208 H CA 1.218 57.381 56.048 0.192 0.000 1.332 208 H CB 0.049 29.954 29.762 0.240 0.000 1.386 208 H HN 0.059 nan 8.280 nan 0.000 0.516 209 L N -0.345 120.938 121.223 0.100 0.000 2.093 209 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 209 L C 2.292 179.198 176.870 0.059 0.000 1.085 209 L CA 1.069 55.946 54.840 0.061 0.000 0.755 209 L CB -0.887 41.194 42.059 0.037 0.000 0.904 209 L HN 0.362 nan 8.230 nan 0.000 0.435 210 L N -0.656 120.587 121.223 0.033 0.000 2.093 210 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 210 L C 2.630 179.474 176.870 -0.044 0.000 1.085 210 L CA 1.481 56.327 54.840 0.010 0.000 0.755 210 L CB -0.497 41.566 42.059 0.008 0.000 0.904 210 L HN 0.181 nan 8.230 nan 0.000 0.435 211 R N -1.800 118.638 120.500 -0.102 0.000 2.170 211 R HA -0.214 4.124 4.340 -0.003 0.000 0.242 211 R C 1.142 177.165 176.300 -0.461 0.000 1.145 211 R CA 1.875 57.802 56.100 -0.288 0.000 0.984 211 R CB -0.435 29.648 30.300 -0.360 0.000 0.869 211 R HN 0.452 nan 8.270 nan 0.000 0.455 212 W N -0.747 120.470 121.300 -0.138 0.000 3.123 212 W HA 0.260 4.918 4.660 -0.004 0.000 0.383 212 W C 0.922 177.408 176.519 -0.054 0.000 1.102 212 W CA 0.378 57.654 57.345 -0.116 0.000 1.865 212 W CB 0.952 30.300 29.460 -0.187 0.000 1.111 212 W HN 0.248 nan 8.180 nan 0.000 0.621 213 G N 0.480 109.336 108.800 0.094 0.000 2.175 213 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.244 213 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.244 213 G C -0.145 174.819 174.900 0.107 0.000 0.982 213 G CA -0.354 44.800 45.100 0.090 0.000 0.641 213 G HN 0.116 nan 8.290 nan 0.000 0.527 214 L N 2.531 123.819 121.223 0.108 0.000 2.265 214 L HA 0.542 4.881 4.340 -0.003 0.000 0.289 214 L C 0.976 177.888 176.870 0.070 0.000 1.033 214 L CA -0.271 54.632 54.840 0.105 0.000 0.814 214 L CB 1.470 43.593 42.059 0.107 0.000 1.203 214 L HN 0.329 nan 8.230 nan 0.000 0.423 215 T N -0.448 114.143 114.554 0.062 0.000 2.909 215 T HA 0.670 5.019 4.350 -0.003 0.000 0.286 215 T C 0.120 174.837 174.700 0.029 0.000 1.002 215 T CA -0.565 61.556 62.100 0.036 0.000 1.074 215 T CB 1.698 70.582 68.868 0.026 0.000 0.984 215 T HN 0.659 nan 8.240 nan 0.000 0.495 216 T N -0.515 114.049 114.554 0.017 0.000 2.883 216 T HA 0.664 5.013 4.350 -0.003 0.000 0.301 216 T C -3.235 171.473 174.700 0.012 0.000 1.158 216 T CA -1.858 60.250 62.100 0.014 0.000 1.007 216 T CB 0.931 69.805 68.868 0.011 0.000 1.186 216 T HN 0.455 nan 8.240 nan 0.000 0.499 217 P HA 0.286 nan 4.420 nan 0.000 0.271 217 P C -0.531 176.815 177.300 0.077 0.000 1.216 217 P CA -0.119 63.011 63.100 0.050 0.000 0.771 217 P CB 0.173 31.926 31.700 0.089 0.000 0.864 218 D N 1.426 121.892 120.400 0.111 0.000 2.377 218 D HA 0.076 4.715 4.640 -0.003 0.000 0.245 218 D C 1.158 177.542 176.300 0.141 0.000 1.196 218 D CA -0.500 53.574 54.000 0.123 0.000 0.962 218 D CB 0.553 41.437 40.800 0.140 0.000 1.127 218 D HN 0.020 nan 8.370 nan 0.000 0.471 219 K N 0.237 120.697 120.400 0.099 0.000 2.117 219 K HA -0.298 4.020 4.320 -0.003 0.000 0.215 219 K C 1.709 178.349 176.600 0.066 0.000 1.053 219 K CA 1.809 58.144 56.287 0.081 0.000 0.935 219 K CB -0.362 32.176 32.500 0.063 0.000 0.719 219 K HN 0.597 nan 8.250 nan 0.000 0.460 220 K N -0.279 120.151 120.400 0.051 0.000 2.211 220 K HA -0.136 4.182 4.320 -0.003 0.000 0.203 220 K C 1.398 177.881 176.600 -0.194 0.000 1.050 220 K CA 1.349 57.583 56.287 -0.088 0.000 0.945 220 K CB 0.027 32.427 32.500 -0.166 0.000 0.732 220 K HN 0.282 nan 8.250 nan 0.000 0.451 221 H N -0.639 118.457 119.070 0.043 0.000 2.705 221 H HA 0.170 4.725 4.556 -0.002 0.000 0.269 221 H C -0.239 175.122 175.328 0.056 0.000 0.998 221 H CA -0.258 55.817 56.048 0.045 0.000 1.193 221 H CB 0.537 30.321 29.762 0.036 0.000 1.485 221 H HN 0.128 nan 8.280 nan 0.000 0.521 222 Q N 1.627 121.517 119.800 0.150 0.000 2.337 222 Q HA 0.092 4.431 4.340 -0.003 0.000 0.270 222 Q C -0.086 175.998 176.000 0.141 0.000 1.002 222 Q CA 0.132 56.014 55.803 0.131 0.000 0.888 222 Q CB 1.084 29.893 28.738 0.119 0.000 1.222 222 Q HN 0.285 nan 8.270 nan 0.000 0.400 223 K N 1.799 122.299 120.400 0.166 0.000 2.397 223 K HA 0.038 4.356 4.320 -0.003 0.000 0.265 223 K C -0.084 176.708 176.600 0.320 0.000 0.982 223 K CA 0.127 56.550 56.287 0.226 0.000 0.931 223 K CB 0.440 33.099 32.500 0.265 0.000 0.943 223 K HN 0.416 nan 8.250 nan 0.000 0.501 224 E N 1.460 121.801 120.200 0.236 0.000 2.227 224 E HA 0.323 4.672 4.350 -0.003 0.000 0.268 224 E C -2.452 174.028 176.600 -0.200 0.000 0.907 224 E CA -2.466 53.992 56.400 0.097 0.000 0.786 224 E CB 1.366 31.078 29.700 0.019 0.000 1.191 224 E HN 0.297 nan 8.360 nan 0.000 0.411 225 P HA 0.122 nan 4.420 nan 0.000 0.268 225 P C -2.188 174.839 177.300 -0.455 0.000 1.205 225 P CA -0.742 61.822 63.100 -0.893 0.000 0.771 225 P CB -0.272 31.055 31.700 -0.622 0.000 0.858 226 P HA 0.249 nan 4.420 nan 0.000 0.274 226 P C -1.075 175.899 177.300 -0.543 0.000 1.231 226 P CA -0.102 62.596 63.100 -0.671 0.000 0.790 226 P CB 0.455 31.685 31.700 -0.783 0.000 0.951 227 F N 0.789 120.678 119.950 -0.103 0.000 2.408 227 F HA 0.298 4.823 4.527 -0.003 0.000 0.344 227 F C 0.426 176.265 175.800 0.066 0.000 1.112 227 F CA -0.836 57.158 58.000 -0.009 0.000 1.096 227 F CB 0.624 39.606 39.000 -0.031 0.000 1.129 227 F HN -0.007 nan 8.300 nan 0.000 0.486 228 L N 3.789 125.180 121.223 0.280 0.000 2.259 228 L HA 0.233 4.571 4.340 -0.003 0.000 0.288 228 L C -1.097 175.957 176.870 0.307 0.000 1.051 228 L CA -0.140 54.850 54.840 0.250 0.000 0.824 228 L CB 0.349 42.502 42.059 0.156 0.000 1.206 228 L HN 0.679 nan 8.230 nan 0.000 0.429 229 W N 6.851 128.230 121.300 0.131 0.000 2.543 229 W HA 0.512 5.172 4.660 -0.001 0.000 0.318 229 W C -0.478 176.113 176.519 0.121 0.000 1.002 229 W CA -0.917 56.470 57.345 0.069 0.000 1.302 229 W CB 0.988 30.419 29.460 -0.049 0.000 1.299 229 W HN 0.364 nan 8.180 nan 0.000 0.424 230 M N 5.746 125.056 119.600 -0.484 0.000 2.353 230 M HA -0.189 4.289 4.480 -0.003 0.000 0.202 230 M C 1.089 177.137 176.300 -0.421 0.000 0.434 230 M CA 1.710 56.624 55.300 -0.642 0.000 0.477 230 M CB -2.259 29.549 32.600 -1.319 0.000 1.592 230 M HN 1.384 nan 8.290 nan 0.000 0.895 231 G N -1.933 106.698 108.800 -0.282 0.000 2.199 231 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.254 231 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.254 231 G C -0.227 174.714 174.900 0.068 0.000 0.982 231 G CA 0.530 45.476 45.100 -0.256 0.000 0.632 231 G HN 0.571 nan 8.290 nan 0.000 0.529 232 Y N 0.027 120.535 120.300 0.346 0.000 2.568 232 Y HA 0.730 5.279 4.550 -0.002 0.000 0.327 232 Y C 0.521 176.634 175.900 0.355 0.000 1.163 232 Y CA -1.138 57.211 58.100 0.415 0.000 1.219 232 Y CB 1.299 39.996 38.460 0.395 0.000 1.308 232 Y HN 0.118 nan 8.280 nan 0.000 0.503 233 E N 1.704 122.253 120.200 0.582 0.000 2.220 233 E HA 0.468 4.816 4.350 -0.003 0.000 0.256 233 E C -2.006 174.864 176.600 0.451 0.000 0.881 233 E CA -0.396 56.251 56.400 0.411 0.000 0.766 233 E CB 0.741 30.676 29.700 0.392 0.000 1.187 233 E HN 0.579 nan 8.360 nan 0.000 0.419 234 L N 5.251 126.649 121.223 0.290 0.000 2.287 234 L HA 0.515 4.854 4.340 -0.003 0.000 0.287 234 L C 0.192 177.116 176.870 0.090 0.000 1.022 234 L CA -0.724 54.313 54.840 0.327 0.000 0.814 234 L CB 1.045 43.273 42.059 0.282 0.000 1.217 234 L HN 0.503 nan 8.230 nan 0.000 0.420 235 H N 2.336 121.518 119.070 0.187 0.000 2.754 235 H HA 0.291 4.845 4.556 -0.005 0.000 0.352 235 H C -1.750 173.670 175.328 0.153 0.000 1.213 235 H CA -1.890 54.199 56.048 0.070 0.000 1.244 235 H CB 1.768 31.534 29.762 0.006 0.000 1.843 235 H HN 0.307 nan 8.280 nan 0.000 0.587 236 P HA -0.131 nan 4.420 nan 0.000 0.219 236 P C 0.219 177.672 177.300 0.255 0.000 1.146 236 P CA 1.589 64.781 63.100 0.154 0.000 0.808 236 P CB 0.191 31.928 31.700 0.062 0.000 0.779 237 D N -3.009 117.529 120.400 0.230 0.000 2.563 237 D HA 0.083 4.721 4.640 -0.003 0.000 0.256 237 D C 0.144 176.421 176.300 -0.038 0.000 1.400 237 D CA -0.316 53.802 54.000 0.197 0.000 0.800 237 D CB -0.102 40.744 40.800 0.077 0.000 1.145 237 D HN 0.206 nan 8.370 nan 0.000 0.501 238 K N -0.660 119.675 120.400 -0.107 0.000 2.548 238 K HA 0.613 4.931 4.320 -0.003 0.000 0.282 238 K C -1.346 175.184 176.600 -0.117 0.000 1.006 238 K CA -1.121 54.963 56.287 -0.338 0.000 0.892 238 K CB 1.921 34.104 32.500 -0.529 0.000 1.499 238 K HN 0.132 nan 8.250 nan 0.000 0.433 239 W N 0.248 121.401 121.300 -0.245 0.000 3.031 239 W HA 0.722 5.379 4.660 -0.005 0.000 0.337 239 W C -1.668 174.884 176.519 0.054 0.000 1.187 239 W CA -0.907 56.440 57.345 0.003 0.000 1.166 239 W CB 1.552 31.001 29.460 -0.018 0.000 1.437 239 W HN 0.784 nan 8.180 nan 0.000 0.551 240 T N 0.277 115.002 114.554 0.285 0.000 2.731 240 T HA 0.494 4.842 4.350 -0.003 0.000 0.300 240 T C -0.745 174.277 174.700 0.537 0.000 1.283 240 T CA -0.254 61.872 62.100 0.044 0.000 1.005 240 T CB 1.095 69.955 68.868 -0.013 0.000 1.420 240 T HN 0.850 nan 8.240 nan 0.000 0.503 241 V N 1.020 121.195 119.914 0.435 0.000 2.953 241 V HA 0.574 4.692 4.120 -0.003 0.000 0.304 241 V C 0.378 176.715 176.094 0.406 0.000 1.073 241 V CA -0.619 61.984 62.300 0.506 0.000 1.064 241 V CB 0.471 32.523 31.823 0.381 0.000 1.047 241 V HN 0.953 nan 8.190 nan 0.000 0.478 242 Q N 2.715 122.742 119.800 0.377 0.000 2.394 242 Q HA 0.299 4.637 4.340 -0.003 0.000 0.248 242 Q C -2.190 173.931 176.000 0.201 0.000 0.992 242 Q CA -1.461 54.491 55.803 0.249 0.000 0.888 242 Q CB 0.451 29.288 28.738 0.165 0.000 1.257 242 Q HN 0.690 nan 8.270 nan 0.000 0.462 243 P HA -0.062 nan 4.420 nan 0.000 0.262 243 P C -0.869 176.479 177.300 0.079 0.000 1.182 243 P CA 1.020 64.187 63.100 0.111 0.000 0.761 243 P CB 0.306 32.056 31.700 0.084 0.000 0.795 244 I N 3.247 123.850 120.570 0.055 0.000 2.362 244 I HA 0.258 4.426 4.170 -0.003 0.000 0.289 244 I C 0.166 176.283 176.117 0.000 0.000 0.994 244 I CA -0.984 60.332 61.300 0.027 0.000 1.158 244 I CB 2.155 40.160 38.000 0.009 0.000 1.315 244 I HN 0.075 nan 8.210 nan 0.000 0.451 245 V N 8.328 128.247 119.914 0.009 0.000 2.357 245 V HA 0.434 4.552 4.120 -0.003 0.000 0.284 245 V C -0.264 175.845 176.094 0.026 0.000 1.018 245 V CA -0.477 61.829 62.300 0.010 0.000 0.841 245 V CB 1.480 33.309 31.823 0.009 0.000 0.991 245 V HN 0.493 nan 8.190 nan 0.000 0.437 246 L N 9.941 131.185 121.223 0.034 0.000 2.283 246 L HA 0.447 4.785 4.340 -0.003 0.000 0.287 246 L C -1.779 175.160 176.870 0.116 0.000 1.073 246 L CA -1.618 53.273 54.840 0.086 0.000 0.822 246 L CB 1.060 43.161 42.059 0.070 0.000 1.186 246 L HN 0.512 nan 8.230 nan 0.000 0.436 247 P HA 0.042 nan 4.420 nan 0.000 0.267 247 P C -0.774 176.558 177.300 0.053 0.000 1.200 247 P CA -0.122 62.997 63.100 0.032 0.000 0.772 247 P CB 0.715 32.374 31.700 -0.068 0.000 0.855 248 E N 2.427 122.609 120.200 -0.031 0.000 2.174 248 E HA 0.379 4.727 4.350 -0.003 0.000 0.282 248 E C -0.287 176.183 176.600 -0.217 0.000 0.992 248 E CA -0.581 55.801 56.400 -0.031 0.000 0.803 248 E CB 1.493 31.191 29.700 -0.003 0.000 1.090 248 E HN 0.389 nan 8.360 nan 0.000 0.396 249 K N 1.941 122.130 120.400 -0.350 0.000 2.498 249 K HA 0.165 4.483 4.320 -0.003 0.000 0.254 249 K C -0.362 176.049 176.600 -0.316 0.000 0.933 249 K CA -0.710 55.262 56.287 -0.525 0.000 0.806 249 K CB 1.924 33.751 32.500 -1.121 0.000 1.301 249 K HN 0.232 nan 8.250 nan 0.000 0.432 250 D N 0.492 120.769 120.400 -0.205 0.000 2.097 250 D HA -0.098 4.540 4.640 -0.003 0.000 0.197 250 D C 0.392 176.656 176.300 -0.059 0.000 0.984 250 D CA 1.424 55.374 54.000 -0.083 0.000 0.826 250 D CB 0.217 40.979 40.800 -0.063 0.000 0.973 250 D HN 0.507 nan 8.370 nan 0.000 0.460 251 S N -1.012 114.597 115.700 -0.151 0.000 2.521 251 S HA 0.540 5.009 4.470 -0.003 0.000 0.295 251 S C -1.190 173.311 174.600 -0.165 0.000 1.098 251 S CA -1.019 57.150 58.200 -0.051 0.000 0.999 251 S CB 1.209 64.400 63.200 -0.015 0.000 1.034 251 S HN 0.083 nan 8.310 nan 0.000 0.483 252 W N 2.079 123.372 121.300 -0.012 0.000 2.433 252 W HA 0.549 5.207 4.660 -0.003 0.000 0.315 252 W C 0.845 177.357 176.519 -0.011 0.000 1.087 252 W CA -0.405 56.933 57.345 -0.012 0.000 1.205 252 W CB 1.651 31.103 29.460 -0.013 0.000 1.288 252 W HN 0.857 nan 8.180 nan 0.000 0.504 253 T N -1.553 113.107 114.554 0.178 0.000 2.902 253 T HA 0.258 4.607 4.350 -0.003 0.000 0.280 253 T C 0.941 175.718 174.700 0.128 0.000 0.992 253 T CA -0.776 61.391 62.100 0.112 0.000 1.015 253 T CB 1.207 70.106 68.868 0.051 0.000 1.044 253 T HN 0.230 nan 8.240 nan 0.000 0.520 254 V N 1.749 121.710 119.914 0.078 0.000 2.250 254 V HA -0.267 3.851 4.120 -0.003 0.000 0.250 254 V C 2.901 179.033 176.094 0.063 0.000 1.060 254 V CA 2.521 64.856 62.300 0.059 0.000 1.030 254 V CB -1.135 30.709 31.823 0.035 0.000 0.643 254 V HN 1.051 nan 8.190 nan 0.000 0.445 255 N N -0.280 118.453 118.700 0.055 0.000 2.166 255 N HA -0.214 4.524 4.740 -0.003 0.000 0.186 255 N C 1.504 177.061 175.510 0.077 0.000 1.019 255 N CA 1.634 54.713 53.050 0.048 0.000 0.856 255 N CB -0.105 38.398 38.487 0.027 0.000 0.993 255 N HN 0.516 nan 8.380 nan 0.000 0.426 256 D N 0.843 121.316 120.400 0.120 0.000 2.144 256 D HA -0.089 4.549 4.640 -0.003 0.000 0.199 256 D C 1.992 178.467 176.300 0.293 0.000 0.984 256 D CA 0.728 54.854 54.000 0.210 0.000 0.834 256 D CB -0.061 40.895 40.800 0.260 0.000 0.955 256 D HN 0.458 nan 8.370 nan 0.000 0.465 257 I N 0.763 121.465 120.570 0.220 0.000 2.500 257 I HA -0.184 3.985 4.170 -0.003 0.000 0.252 257 I C 2.411 178.551 176.117 0.039 0.000 1.142 257 I CA 0.580 61.934 61.300 0.090 0.000 1.451 257 I CB -0.115 37.898 38.000 0.021 0.000 1.093 257 I HN -0.077 nan 8.210 nan 0.000 0.430 258 Q N 1.006 120.835 119.800 0.049 0.000 2.084 258 Q HA -0.219 4.119 4.340 -0.003 0.000 0.202 258 Q C 2.131 178.151 176.000 0.033 0.000 0.978 258 Q CA 1.436 57.257 55.803 0.029 0.000 0.844 258 Q CB -0.115 28.638 28.738 0.025 0.000 0.898 258 Q HN 0.470 nan 8.270 nan 0.000 0.426 259 K N 0.405 120.836 120.400 0.051 0.000 2.097 259 K HA -0.128 4.190 4.320 -0.003 0.000 0.205 259 K C 2.052 178.685 176.600 0.055 0.000 1.050 259 K CA 0.703 57.016 56.287 0.044 0.000 0.938 259 K CB -0.150 32.379 32.500 0.048 0.000 0.718 259 K HN 0.039 nan 8.250 nan 0.000 0.442 260 L N 0.985 122.258 121.223 0.084 0.000 2.012 260 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 260 L C 1.962 178.841 176.870 0.015 0.000 1.073 260 L CA 1.566 56.443 54.840 0.061 0.000 0.748 260 L CB -0.317 41.760 42.059 0.030 0.000 0.891 260 L HN -0.089 nan 8.230 nan 0.000 0.431 261 V N 0.009 119.924 119.914 0.002 0.000 2.427 261 V HA -0.182 3.936 4.120 -0.003 0.000 0.248 261 V C 2.583 178.697 176.094 0.033 0.000 1.051 261 V CA 1.659 63.960 62.300 0.001 0.000 1.048 261 V CB -1.466 30.352 31.823 -0.008 0.000 0.666 261 V HN 0.648 nan 8.190 nan 0.000 0.456 262 G N -0.176 108.648 108.800 0.039 0.000 2.421 262 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.216 262 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.216 262 G C 1.661 176.619 174.900 0.096 0.000 1.171 262 G CA 0.815 45.951 45.100 0.059 0.000 0.775 262 G HN 0.469 nan 8.290 nan 0.000 0.543 263 K N -0.458 119.985 120.400 0.071 0.000 2.057 263 K HA 0.007 4.325 4.320 -0.003 0.000 0.207 263 K C 2.407 179.081 176.600 0.122 0.000 1.049 263 K CA 0.678 57.023 56.287 0.097 0.000 0.931 263 K CB -0.254 32.278 32.500 0.054 0.000 0.714 263 K HN 0.114 nan 8.250 nan 0.000 0.440 264 L N 1.897 123.160 121.223 0.066 0.000 2.017 264 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 264 L C 1.854 178.771 176.870 0.078 0.000 1.073 264 L CA 1.645 56.509 54.840 0.040 0.000 0.745 264 L CB -1.295 40.764 42.059 0.000 0.000 0.894 264 L HN 0.213 nan 8.230 nan 0.000 0.432 265 N N -1.155 117.606 118.700 0.101 0.000 2.104 265 N HA -0.273 4.465 4.740 -0.003 0.000 0.190 265 N C 1.726 177.345 175.510 0.181 0.000 1.024 265 N CA 1.234 54.357 53.050 0.123 0.000 0.853 265 N CB -0.423 38.139 38.487 0.126 0.000 1.008 265 N HN 0.492 nan 8.380 nan 0.000 0.424 266 W N 1.792 123.116 121.300 0.040 0.000 2.358 266 W HA -0.114 4.544 4.660 -0.003 0.000 0.303 266 W C 1.896 178.483 176.519 0.113 0.000 1.208 266 W CA 1.616 58.995 57.345 0.057 0.000 1.274 266 W CB -0.127 29.334 29.460 0.002 0.000 1.138 266 W HN 0.057 nan 8.180 nan 0.000 0.515 267 A N 0.448 123.368 122.820 0.167 0.000 2.067 267 A HA -0.197 4.122 4.320 -0.003 0.000 0.219 267 A C 1.934 179.604 177.584 0.144 0.000 1.158 267 A CA 1.970 54.084 52.037 0.129 0.000 0.661 267 A CB -1.113 17.895 19.000 0.013 0.000 0.801 267 A HN 0.342 nan 8.150 nan 0.000 0.452 268 S N -0.516 115.230 115.700 0.076 0.000 2.555 268 S HA -0.123 4.345 4.470 -0.003 0.000 0.230 268 S C 1.560 176.173 174.600 0.021 0.000 0.978 268 S CA 0.866 59.098 58.200 0.052 0.000 0.934 268 S CB -0.415 62.800 63.200 0.025 0.000 0.766 268 S HN 0.692 nan 8.310 nan 0.000 0.533 269 Q N -0.311 119.507 119.800 0.031 0.000 2.226 269 Q HA 0.079 4.417 4.340 -0.003 0.000 0.204 269 Q C 1.527 177.619 176.000 0.153 0.000 0.975 269 Q CA 1.275 57.139 55.803 0.103 0.000 0.866 269 Q CB -0.106 28.722 28.738 0.149 0.000 0.915 269 Q HN 0.658 nan 8.270 nan 0.000 0.440 270 I N -2.503 118.098 120.570 0.052 0.000 4.916 270 I HA 0.056 4.224 4.170 -0.003 0.000 0.335 270 I C -0.817 175.139 176.117 -0.269 0.000 1.274 270 I CA -0.127 61.082 61.300 -0.153 0.000 1.365 270 I CB 0.912 38.640 38.000 -0.453 0.000 1.395 270 I HN -0.119 nan 8.210 nan 0.000 0.485 271 Y N 4.353 124.594 120.300 -0.097 0.000 2.452 271 Y HA 0.448 4.997 4.550 -0.002 0.000 0.348 271 Y C -2.088 173.763 175.900 -0.082 0.000 0.985 271 Y CA -2.520 55.526 58.100 -0.090 0.000 1.214 271 Y CB 0.008 38.430 38.460 -0.064 0.000 1.136 271 Y HN 0.067 nan 8.280 nan 0.000 0.523 272 P HA 0.166 nan 4.420 nan 0.000 0.271 272 P C 0.790 178.089 177.300 -0.001 0.000 1.216 272 P CA 0.519 63.604 63.100 -0.024 0.000 0.771 272 P CB 1.045 32.713 31.700 -0.053 0.000 0.864 273 G N 2.320 111.112 108.800 -0.013 0.000 2.175 273 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.244 273 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.244 273 G C 0.221 175.113 174.900 -0.014 0.000 0.982 273 G CA -0.556 44.534 45.100 -0.016 0.000 0.641 273 G HN 0.466 nan 8.290 nan 0.000 0.527 274 I N 1.074 121.643 120.570 -0.001 0.000 2.775 274 I HA 0.161 4.329 4.170 -0.003 0.000 0.290 274 I C 0.752 176.857 176.117 -0.020 0.000 1.203 274 I CA 1.041 62.335 61.300 -0.010 0.000 1.433 274 I CB 0.456 38.458 38.000 0.004 0.000 1.354 274 I HN 0.133 nan 8.210 nan 0.000 0.579 275 K N 4.899 125.279 120.400 -0.034 0.000 2.371 275 K HA 0.519 4.837 4.320 -0.003 0.000 0.251 275 K C 0.059 176.630 176.600 -0.048 0.000 0.934 275 K CA -0.497 55.765 56.287 -0.041 0.000 0.798 275 K CB 2.936 35.403 32.500 -0.054 0.000 1.204 275 K HN 0.453 nan 8.250 nan 0.000 0.427 276 V N -1.012 118.875 119.914 -0.045 0.000 3.372 276 V HA 0.184 4.302 4.120 -0.003 0.000 0.304 276 V C 1.576 177.637 176.094 -0.056 0.000 1.530 276 V CA -0.175 62.095 62.300 -0.051 0.000 1.080 276 V CB 0.307 32.111 31.823 -0.032 0.000 0.929 276 V HN 0.765 nan 8.190 nan 0.000 0.455 277 R N 0.553 121.018 120.500 -0.057 0.000 2.082 277 R HA -0.143 4.196 4.340 -0.003 0.000 0.234 277 R C 2.256 178.519 176.300 -0.063 0.000 1.136 277 R CA 2.430 58.495 56.100 -0.058 0.000 0.935 277 R CB -0.120 30.143 30.300 -0.063 0.000 0.842 277 R HN 0.504 nan 8.270 nan 0.000 0.430 278 Q N 0.290 120.047 119.800 -0.072 0.000 2.291 278 Q HA -0.084 4.254 4.340 -0.003 0.000 0.205 278 Q C 2.111 178.056 176.000 -0.091 0.000 0.970 278 Q CA 1.001 56.757 55.803 -0.077 0.000 0.876 278 Q CB 0.030 28.719 28.738 -0.081 0.000 0.935 278 Q HN 0.461 nan 8.270 nan 0.000 0.455 279 L N -1.207 119.954 121.223 -0.102 0.000 2.162 279 L HA -0.103 4.236 4.340 -0.003 0.000 0.205 279 L C 2.368 179.185 176.870 -0.088 0.000 1.086 279 L CA 0.480 55.247 54.840 -0.123 0.000 0.778 279 L CB -0.306 41.666 42.059 -0.146 0.000 0.928 279 L HN 0.178 nan 8.230 nan 0.000 0.446 280 C N -0.135 119.126 119.300 -0.065 0.000 2.435 280 C HA -0.111 4.348 4.460 -0.003 0.000 0.279 280 C C 2.780 177.745 174.990 -0.041 0.000 1.321 280 C CA 0.460 59.451 59.018 -0.045 0.000 1.752 280 C CB -0.577 27.141 27.740 -0.036 0.000 1.959 280 C HN 0.391 nan 8.230 nan 0.000 0.500 281 K N 0.351 120.723 120.400 -0.046 0.000 2.074 281 K HA -0.180 4.138 4.320 -0.003 0.000 0.209 281 K C 1.767 178.345 176.600 -0.036 0.000 1.048 281 K CA 1.239 57.502 56.287 -0.040 0.000 0.926 281 K CB -0.299 32.174 32.500 -0.044 0.000 0.713 281 K HN 0.298 nan 8.250 nan 0.000 0.444 282 L N 0.645 121.841 121.223 -0.045 0.000 2.042 282 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 282 L C 2.027 178.883 176.870 -0.023 0.000 1.076 282 L CA 1.397 56.214 54.840 -0.038 0.000 0.749 282 L CB -0.696 41.329 42.059 -0.056 0.000 0.893 282 L HN 0.143 nan 8.230 nan 0.000 0.432 283 L N -0.874 120.335 121.223 -0.024 0.000 2.456 283 L HA -0.080 4.258 4.340 -0.003 0.000 0.224 283 L C 1.325 178.190 176.870 -0.008 0.000 1.148 283 L CA 0.782 55.615 54.840 -0.012 0.000 0.825 283 L CB -0.895 41.157 42.059 -0.012 0.000 0.937 283 L HN 0.183 nan 8.230 nan 0.000 0.450 284 R N -0.363 120.129 120.500 -0.012 0.000 2.679 284 R HA 0.385 4.724 4.340 -0.003 0.000 0.268 284 R C 0.705 177.002 176.300 -0.005 0.000 1.044 284 R CA 0.731 56.826 56.100 -0.009 0.000 1.105 284 R CB -0.026 30.266 30.300 -0.012 0.000 0.989 284 R HN 0.292 nan 8.270 nan 0.000 0.447 285 G N 0.229 109.028 108.800 -0.003 0.000 2.592 285 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.684 285 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.684 285 G C -0.895 174.006 174.900 0.002 0.000 1.291 285 G CA -0.412 44.688 45.100 -0.000 0.000 0.891 285 G HN 0.572 nan 8.290 nan 0.000 0.544 286 T N 0.536 115.092 114.554 0.003 0.000 2.788 286 T HA 0.676 5.025 4.350 -0.003 0.000 0.296 286 T C -0.131 174.572 174.700 0.005 0.000 1.009 286 T CA -0.097 62.005 62.100 0.004 0.000 0.949 286 T CB 0.145 69.015 68.868 0.004 0.000 0.946 286 T HN 0.667 nan 8.240 nan 0.000 0.453 287 K N 2.253 122.656 120.400 0.006 0.000 2.522 287 K HA 0.753 5.072 4.320 -0.003 0.000 0.275 287 K C -0.831 175.774 176.600 0.009 0.000 1.006 287 K CA -1.108 55.184 56.287 0.008 0.000 0.890 287 K CB 2.146 34.653 32.500 0.011 0.000 1.475 287 K HN 0.600 nan 8.250 nan 0.000 0.441 288 A N 1.338 124.164 122.820 0.009 0.000 2.322 288 A HA 0.261 4.579 4.320 -0.003 0.000 0.269 288 A C 1.262 178.853 177.584 0.012 0.000 1.094 288 A CA -0.413 51.629 52.037 0.008 0.000 0.807 288 A CB -0.114 18.890 19.000 0.006 0.000 1.047 288 A HN 0.862 nan 8.150 nan 0.000 0.487 289 L N 0.074 121.304 121.223 0.011 0.000 2.265 289 L HA -0.068 4.270 4.340 -0.003 0.000 0.215 289 L C 1.522 178.402 176.870 0.017 0.000 1.117 289 L CA 2.204 57.053 54.840 0.015 0.000 0.782 289 L CB -1.039 41.026 42.059 0.010 0.000 0.914 289 L HN 0.578 nan 8.230 nan 0.000 0.441 290 T N -0.234 114.327 114.554 0.011 0.000 3.085 290 T HA 0.043 4.392 4.350 -0.003 0.000 0.263 290 T C 0.632 175.340 174.700 0.013 0.000 1.127 290 T CA 0.354 62.459 62.100 0.008 0.000 1.103 290 T CB -0.216 68.653 68.868 0.002 0.000 0.921 290 T HN 0.450 nan 8.240 nan 0.000 0.510 291 E N 1.703 121.914 120.200 0.019 0.000 2.316 291 E HA 0.233 4.581 4.350 -0.003 0.000 0.275 291 E C -0.573 176.050 176.600 0.037 0.000 1.029 291 E CA -0.245 56.168 56.400 0.022 0.000 0.871 291 E CB 1.566 31.277 29.700 0.020 0.000 1.022 291 E HN 0.029 nan 8.360 nan 0.000 0.418 292 V N 4.966 124.902 119.914 0.038 0.000 2.555 292 V HA 0.060 4.178 4.120 -0.003 0.000 0.286 292 V C 0.331 176.464 176.094 0.065 0.000 1.044 292 V CA -0.037 62.299 62.300 0.060 0.000 1.026 292 V CB 0.514 32.365 31.823 0.047 0.000 0.981 292 V HN 0.494 nan 8.190 nan 0.000 0.480 293 I N 6.955 127.582 120.570 0.095 0.000 2.355 293 I HA 0.377 4.545 4.170 -0.003 0.000 0.288 293 I C -2.369 173.798 176.117 0.083 0.000 0.999 293 I CA -2.533 58.809 61.300 0.069 0.000 1.163 293 I CB 1.460 39.490 38.000 0.050 0.000 1.316 293 I HN 0.409 nan 8.210 nan 0.000 0.454 294 P HA 0.141 nan 4.420 nan 0.000 0.267 294 P C -0.198 177.114 177.300 0.020 0.000 1.209 294 P CA -0.221 62.911 63.100 0.053 0.000 0.763 294 P CB 0.487 32.206 31.700 0.033 0.000 0.816 295 L N 3.626 124.857 121.223 0.015 0.000 2.418 295 L HA 0.078 4.416 4.340 -0.003 0.000 0.274 295 L C 1.410 178.257 176.870 -0.038 0.000 1.135 295 L CA 0.103 54.910 54.840 -0.054 0.000 0.870 295 L CB -0.047 41.953 42.059 -0.097 0.000 1.154 295 L HN 0.493 nan 8.230 nan 0.000 0.462 296 T N -0.654 113.871 114.554 -0.049 0.000 2.734 296 T HA -0.061 4.287 4.350 -0.003 0.000 0.314 296 T C 1.041 175.715 174.700 -0.044 0.000 1.057 296 T CA -0.383 61.693 62.100 -0.040 0.000 1.047 296 T CB 1.164 70.006 68.868 -0.043 0.000 0.991 296 T HN 0.636 nan 8.240 nan 0.000 0.540 297 E N 0.713 120.893 120.200 -0.035 0.000 2.106 297 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 297 E C 2.145 178.719 176.600 -0.045 0.000 0.984 297 E CA 1.529 57.909 56.400 -0.034 0.000 0.806 297 E CB -0.171 29.513 29.700 -0.026 0.000 0.750 297 E HN 0.778 nan 8.360 nan 0.000 0.458 298 E N 0.603 120.774 120.200 -0.048 0.000 2.072 298 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 298 E C 2.113 178.670 176.600 -0.071 0.000 0.985 298 E CA 1.180 57.547 56.400 -0.056 0.000 0.801 298 E CB -0.734 28.934 29.700 -0.054 0.000 0.750 298 E HN 0.319 nan 8.360 nan 0.000 0.452 299 A N 1.514 124.285 122.820 -0.082 0.000 1.902 299 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 299 A C 2.162 179.671 177.584 -0.125 0.000 1.181 299 A CA 1.905 53.874 52.037 -0.113 0.000 0.623 299 A CB -0.531 18.390 19.000 -0.132 0.000 0.818 299 A HN 0.268 nan 8.150 nan 0.000 0.443 300 E N -0.088 120.052 120.200 -0.100 0.000 2.106 300 E HA -0.066 4.282 4.350 -0.003 0.000 0.192 300 E C 1.860 178.419 176.600 -0.068 0.000 0.984 300 E CA 0.896 57.245 56.400 -0.086 0.000 0.806 300 E CB -0.299 29.370 29.700 -0.051 0.000 0.750 300 E HN 0.611 nan 8.360 nan 0.000 0.458 301 L N 0.324 121.511 121.223 -0.060 0.000 2.046 301 L HA -0.150 4.189 4.340 -0.003 0.000 0.208 301 L C 2.609 179.442 176.870 -0.061 0.000 1.077 301 L CA 1.595 56.403 54.840 -0.053 0.000 0.747 301 L CB -0.399 41.631 42.059 -0.048 0.000 0.896 301 L HN 0.242 nan 8.230 nan 0.000 0.432 302 E N 0.510 120.665 120.200 -0.075 0.000 2.051 302 E HA -0.249 4.099 4.350 -0.003 0.000 0.192 302 E C 2.382 178.929 176.600 -0.088 0.000 0.991 302 E CA 0.960 57.312 56.400 -0.080 0.000 0.799 302 E CB -0.028 29.618 29.700 -0.089 0.000 0.748 302 E HN 0.416 nan 8.360 nan 0.000 0.449 303 L N 0.267 121.423 121.223 -0.111 0.000 2.079 303 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 303 L C 2.389 179.216 176.870 -0.073 0.000 1.081 303 L CA 1.383 56.152 54.840 -0.118 0.000 0.752 303 L CB -0.311 41.647 42.059 -0.168 0.000 0.896 303 L HN 0.226 nan 8.230 nan 0.000 0.433 304 A N -0.511 122.275 122.820 -0.057 0.000 1.873 304 A HA -0.276 4.042 4.320 -0.003 0.000 0.215 304 A C 2.149 179.709 177.584 -0.039 0.000 1.186 304 A CA 1.671 53.686 52.037 -0.037 0.000 0.616 304 A CB -0.584 18.398 19.000 -0.030 0.000 0.823 304 A HN 0.541 nan 8.150 nan 0.000 0.442 305 E N -0.000 120.173 120.200 -0.045 0.000 2.085 305 E HA -0.238 4.111 4.350 -0.003 0.000 0.194 305 E C 1.731 178.304 176.600 -0.044 0.000 0.994 305 E CA 1.419 57.793 56.400 -0.043 0.000 0.801 305 E CB -0.129 29.544 29.700 -0.047 0.000 0.743 305 E HN 0.557 nan 8.360 nan 0.000 0.453 306 N N 0.396 119.064 118.700 -0.053 0.000 2.166 306 N HA -0.174 4.564 4.740 -0.003 0.000 0.186 306 N C 1.850 177.323 175.510 -0.062 0.000 1.019 306 N CA 0.982 53.996 53.050 -0.059 0.000 0.856 306 N CB -0.310 38.136 38.487 -0.069 0.000 0.993 306 N HN 0.072 nan 8.380 nan 0.000 0.426 307 R N 1.434 121.904 120.500 -0.050 0.000 2.081 307 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 307 R C 1.996 178.273 176.300 -0.039 0.000 1.131 307 R CA 1.453 57.528 56.100 -0.041 0.000 0.960 307 R CB -0.363 29.924 30.300 -0.022 0.000 0.856 307 R HN 0.255 nan 8.270 nan 0.000 0.436 308 E N 0.019 120.200 120.200 -0.031 0.000 2.150 308 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 308 E C 1.700 178.290 176.600 -0.017 0.000 0.985 308 E CA 1.528 57.915 56.400 -0.022 0.000 0.814 308 E CB -0.213 29.474 29.700 -0.021 0.000 0.752 308 E HN 0.491 nan 8.360 nan 0.000 0.466 309 I N 0.012 120.569 120.570 -0.021 0.000 2.315 309 I HA -0.178 3.990 4.170 -0.003 0.000 0.248 309 I C 1.462 177.586 176.117 0.013 0.000 1.117 309 I CA 0.393 61.698 61.300 0.009 0.000 1.404 309 I CB -0.105 37.900 38.000 0.007 0.000 1.071 309 I HN 0.219 nan 8.210 nan 0.000 0.419 310 L N 0.436 121.597 121.223 -0.104 0.000 2.492 310 L HA -0.047 4.291 4.340 -0.003 0.000 0.223 310 L C 2.205 179.027 176.870 -0.080 0.000 1.132 310 L CA 1.332 56.026 54.840 -0.242 0.000 0.850 310 L CB -1.177 40.713 42.059 -0.282 0.000 0.966 310 L HN 0.117 nan 8.230 nan 0.000 0.454 311 K N 0.415 120.801 120.400 -0.022 0.000 2.032 311 K HA -0.131 4.187 4.320 -0.003 0.000 0.209 311 K C 0.878 177.494 176.600 0.028 0.000 1.048 311 K CA 0.944 57.230 56.287 -0.001 0.000 0.927 311 K CB 0.081 32.580 32.500 -0.002 0.000 0.712 311 K HN 0.267 nan 8.250 nan 0.000 0.441 312 E N 1.515 121.747 120.200 0.053 0.000 2.216 312 E HA 0.180 4.529 4.350 -0.003 0.000 0.279 312 E C -2.678 174.003 176.600 0.136 0.000 0.997 312 E CA -2.816 53.621 56.400 0.063 0.000 0.817 312 E CB 0.713 30.430 29.700 0.027 0.000 1.096 312 E HN -0.074 nan 8.360 nan 0.000 0.393 313 P HA 0.091 nan 4.420 nan 0.000 0.268 313 P C -0.437 176.853 177.300 -0.016 0.000 1.205 313 P CA -0.289 62.901 63.100 0.150 0.000 0.771 313 P CB 0.859 32.618 31.700 0.098 0.000 0.858 314 V N 3.492 123.263 119.914 -0.239 0.000 2.864 314 V HA 0.498 4.616 4.120 -0.003 0.000 0.314 314 V C 0.208 175.973 176.094 -0.547 0.000 1.073 314 V CA -0.572 61.384 62.300 -0.573 0.000 0.956 314 V CB 1.956 33.210 31.823 -0.948 0.000 1.023 314 V HN 0.829 nan 8.190 nan 0.000 0.435 315 H N 0.597 119.373 119.070 -0.490 0.000 2.980 315 H HA 0.791 5.346 4.556 -0.001 0.000 0.367 315 H C -0.439 174.499 175.328 -0.650 0.000 1.206 315 H CA -0.651 55.057 56.048 -0.566 0.000 1.126 315 H CB 2.319 31.823 29.762 -0.431 0.000 1.838 315 H HN 0.807 nan 8.280 nan 0.000 0.552 316 G N 0.334 108.635 108.800 -0.831 0.000 2.509 316 G HA2 0.518 4.477 3.960 -0.003 0.000 0.328 316 G HA3 0.518 4.477 3.960 -0.003 0.000 0.328 316 G C -0.086 174.576 174.900 -0.396 0.000 1.194 316 G CA -0.305 44.365 45.100 -0.718 0.000 0.967 316 G HN 0.684 nan 8.290 nan 0.000 0.488 317 V N -2.169 117.700 119.914 -0.075 0.000 3.193 317 V HA 0.713 4.832 4.120 -0.003 0.000 0.320 317 V C -0.550 175.594 176.094 0.083 0.000 1.112 317 V CA -1.413 60.848 62.300 -0.064 0.000 1.026 317 V CB 1.055 32.893 31.823 0.025 0.000 1.128 317 V HN 0.564 nan 8.190 nan 0.000 0.452 318 Y N -0.457 120.025 120.300 0.305 0.000 2.408 318 Y HA 0.531 5.077 4.550 -0.007 0.000 0.324 318 Y C -0.101 175.982 175.900 0.305 0.000 1.302 318 Y CA -0.798 57.483 58.100 0.301 0.000 1.384 318 Y CB 0.467 39.044 38.460 0.195 0.000 1.367 318 Y HN 0.722 nan 8.280 nan 0.000 0.525 319 Y N 1.798 122.327 120.300 0.381 0.000 2.327 319 Y HA 0.276 4.826 4.550 -0.001 0.000 0.336 319 Y C -0.651 175.335 175.900 0.145 0.000 1.035 319 Y CA -1.593 56.648 58.100 0.236 0.000 1.165 319 Y CB 0.588 39.267 38.460 0.366 0.000 1.181 319 Y HN 0.516 nan 8.280 nan 0.000 0.494 320 D N 8.445 128.665 120.400 -0.299 0.000 2.392 320 D HA 0.320 4.958 4.640 -0.003 0.000 0.228 320 D C -2.260 173.556 176.300 -0.807 0.000 1.074 320 D CA -2.630 51.115 54.000 -0.426 0.000 0.838 320 D CB 2.027 42.730 40.800 -0.163 0.000 1.067 320 D HN 0.336 nan 8.370 nan 0.000 0.511 321 P HA -0.067 nan 4.420 nan 0.000 0.228 321 P C 0.879 178.029 177.300 -0.251 0.000 1.151 321 P CA 0.732 63.445 63.100 -0.644 0.000 0.770 321 P CB 0.187 31.703 31.700 -0.306 0.000 0.786 322 S N -2.679 112.897 115.700 -0.207 0.000 2.556 322 S HA 0.189 4.658 4.470 -0.003 0.000 0.216 322 S C 0.609 175.158 174.600 -0.086 0.000 0.970 322 S CA -0.199 57.937 58.200 -0.107 0.000 0.912 322 S CB -0.400 62.749 63.200 -0.084 0.000 0.790 322 S HN 0.036 nan 8.310 nan 0.000 0.504 323 K N 1.299 121.637 120.400 -0.103 0.000 2.267 323 K HA 0.445 4.763 4.320 -0.003 0.000 0.246 323 K C -1.189 175.382 176.600 -0.048 0.000 0.954 323 K CA -0.903 55.343 56.287 -0.068 0.000 0.824 323 K CB 0.937 33.397 32.500 -0.067 0.000 1.167 323 K HN 0.043 nan 8.250 nan 0.000 0.431 324 D N 1.333 121.698 120.400 -0.059 0.000 2.362 324 D HA 0.102 4.740 4.640 -0.003 0.000 0.238 324 D C -0.223 175.993 176.300 -0.141 0.000 1.212 324 D CA 0.205 54.155 54.000 -0.083 0.000 0.902 324 D CB 0.604 41.347 40.800 -0.095 0.000 1.180 324 D HN 0.209 nan 8.370 nan 0.000 0.445 325 L N 1.683 122.774 121.223 -0.221 0.000 2.295 325 L HA 0.379 4.717 4.340 -0.003 0.000 0.285 325 L C -0.253 176.366 176.870 -0.418 0.000 1.035 325 L CA -0.799 53.814 54.840 -0.377 0.000 0.806 325 L CB 1.065 42.803 42.059 -0.535 0.000 1.214 325 L HN 0.132 nan 8.230 nan 0.000 0.426 326 I N 2.853 123.106 120.570 -0.528 0.000 2.377 326 I HA 0.568 4.737 4.170 -0.003 0.000 0.293 326 I C 0.118 175.823 176.117 -0.686 0.000 0.987 326 I CA 0.000 60.930 61.300 -0.618 0.000 1.185 326 I CB 1.900 39.466 38.000 -0.723 0.000 1.341 326 I HN 0.597 nan 8.210 nan 0.000 0.455 327 A N 6.073 128.557 122.820 -0.561 0.000 2.331 327 A HA 0.798 5.116 4.320 -0.003 0.000 0.320 327 A C -0.647 176.866 177.584 -0.118 0.000 1.138 327 A CA -0.562 51.250 52.037 -0.374 0.000 0.790 327 A CB 0.756 19.420 19.000 -0.560 0.000 1.206 327 A HN 0.682 nan 8.150 nan 0.000 0.470 328 E N 1.675 121.902 120.200 0.044 0.000 2.212 328 E HA 0.643 4.991 4.350 -0.003 0.000 0.268 328 E C -1.232 175.500 176.600 0.221 0.000 0.902 328 E CA -0.506 55.984 56.400 0.150 0.000 0.779 328 E CB 2.386 32.208 29.700 0.203 0.000 1.172 328 E HN 0.610 nan 8.360 nan 0.000 0.409 329 I N 1.801 122.495 120.570 0.207 0.000 2.608 329 I HA 0.276 4.444 4.170 -0.003 0.000 0.295 329 I C -0.854 175.406 176.117 0.238 0.000 1.049 329 I CA -0.915 60.537 61.300 0.254 0.000 1.063 329 I CB 2.017 40.137 38.000 0.199 0.000 1.248 329 I HN 0.342 nan 8.210 nan 0.000 0.424 330 Q N 3.901 123.857 119.800 0.260 0.000 2.372 330 Q HA 0.399 4.737 4.340 -0.003 0.000 0.273 330 Q C -0.840 175.238 176.000 0.129 0.000 1.078 330 Q CA -0.863 55.045 55.803 0.174 0.000 0.806 330 Q CB 2.694 31.476 28.738 0.073 0.000 1.332 330 Q HN 0.353 nan 8.270 nan 0.000 0.435 331 K N 1.363 121.727 120.400 -0.060 0.000 2.368 331 K HA 0.062 4.380 4.320 -0.003 0.000 0.282 331 K C 0.034 176.409 176.600 -0.375 0.000 1.035 331 K CA 0.379 56.302 56.287 -0.606 0.000 0.973 331 K CB 0.617 32.763 32.500 -0.591 0.000 0.957 331 K HN 0.680 nan 8.250 nan 0.000 0.474 332 Q N 2.035 121.566 119.800 -0.447 0.000 2.217 332 Q HA 0.178 4.517 4.340 -0.003 0.000 0.217 332 Q C 0.103 175.956 176.000 -0.246 0.000 0.844 332 Q CA 0.214 55.867 55.803 -0.250 0.000 0.957 332 Q CB 1.020 29.652 28.738 -0.175 0.000 1.127 332 Q HN 1.043 nan 8.270 nan 0.000 0.503 333 G N 0.666 109.262 108.800 -0.341 0.000 2.236 333 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.231 333 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.231 333 G C -1.482 173.258 174.900 -0.266 0.000 1.334 333 G CA -0.785 44.166 45.100 -0.247 0.000 1.137 333 G HN 0.138 nan 8.290 nan 0.000 0.482 334 Q N 1.395 121.092 119.800 -0.171 0.000 2.580 334 Q HA 0.388 4.727 4.340 -0.003 0.000 0.232 334 Q C 1.197 177.135 176.000 -0.103 0.000 1.326 334 Q CA 0.917 56.646 55.803 -0.123 0.000 0.887 334 Q CB -0.210 28.474 28.738 -0.091 0.000 1.617 334 Q HN 2.667 nan 8.270 nan 0.000 0.554 335 G N 2.051 110.793 108.800 -0.097 0.000 2.157 335 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.248 335 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.248 335 G C -0.172 174.724 174.900 -0.007 0.000 0.979 335 G CA 0.075 45.194 45.100 0.033 0.000 0.650 335 G HN 0.545 nan 8.290 nan 0.000 0.529 336 Q N -0.961 118.678 119.800 -0.268 0.000 2.293 336 Q HA 0.612 4.950 4.340 -0.003 0.000 0.261 336 Q C -0.904 174.803 176.000 -0.488 0.000 0.960 336 Q CA -0.683 54.991 55.803 -0.216 0.000 0.882 336 Q CB 1.210 29.850 28.738 -0.163 0.000 1.275 336 Q HN 0.375 nan 8.270 nan 0.000 0.445 337 W N 0.695 122.049 121.300 0.091 0.000 2.819 337 W HA 0.528 5.186 4.660 -0.003 0.000 0.337 337 W C -0.165 176.453 176.519 0.165 0.000 1.077 337 W CA -0.621 56.814 57.345 0.150 0.000 1.226 337 W CB 2.100 31.709 29.460 0.248 0.000 1.419 337 W HN 0.337 nan 8.180 nan 0.000 0.502 338 T N 2.047 116.793 114.554 0.320 0.000 2.907 338 T HA 0.736 5.084 4.350 -0.003 0.000 0.292 338 T C -1.531 173.347 174.700 0.296 0.000 1.043 338 T CA -0.431 61.796 62.100 0.211 0.000 1.003 338 T CB 0.790 69.699 68.868 0.068 0.000 1.084 338 T HN 0.346 nan 8.240 nan 0.000 0.483 339 Y N 1.034 121.426 120.300 0.153 0.000 2.588 339 Y HA 0.839 5.387 4.550 -0.003 0.000 0.343 339 Y C -1.395 174.575 175.900 0.117 0.000 1.065 339 Y CA -1.287 56.895 58.100 0.137 0.000 1.038 339 Y CB 1.308 39.853 38.460 0.142 0.000 1.297 339 Y HN 0.473 nan 8.280 nan 0.000 0.467 340 Q N 2.283 122.248 119.800 0.275 0.000 2.359 340 Q HA 0.687 5.025 4.340 -0.003 0.000 0.274 340 Q C -1.555 174.579 176.000 0.223 0.000 1.074 340 Q CA -0.586 55.339 55.803 0.203 0.000 0.810 340 Q CB 3.284 32.139 28.738 0.195 0.000 1.342 340 Q HN 0.764 nan 8.270 nan 0.000 0.427 341 I N 3.195 123.878 120.570 0.189 0.000 2.418 341 I HA 0.521 4.690 4.170 -0.003 0.000 0.287 341 I C -1.203 174.917 176.117 0.004 0.000 1.008 341 I CA -1.065 60.237 61.300 0.003 0.000 1.104 341 I CB 0.724 38.761 38.000 0.062 0.000 1.264 341 I HN 0.654 nan 8.210 nan 0.000 0.438 342 Y N 3.333 123.596 120.300 -0.063 0.000 2.638 342 Y HA 0.549 5.097 4.550 -0.003 0.000 0.339 342 Y C 0.031 175.850 175.900 -0.134 0.000 1.084 342 Y CA -0.977 57.082 58.100 -0.069 0.000 1.068 342 Y CB 1.135 39.582 38.460 -0.021 0.000 1.294 342 Y HN 0.437 nan 8.280 nan 0.000 0.480 343 Q N -0.240 119.647 119.800 0.146 0.000 2.431 343 Q HA 0.198 4.537 4.340 -0.003 0.000 0.244 343 Q C -0.666 175.415 176.000 0.135 0.000 0.880 343 Q CA 0.285 56.115 55.803 0.045 0.000 0.954 343 Q CB 1.097 29.829 28.738 -0.010 0.000 1.105 343 Q HN 0.731 nan 8.270 nan 0.000 0.558 344 E N 2.035 122.313 120.200 0.131 0.000 2.191 344 E HA 0.228 4.577 4.350 -0.003 0.000 0.263 344 E C -2.621 173.827 176.600 -0.254 0.000 0.881 344 E CA -2.677 53.705 56.400 -0.031 0.000 0.757 344 E CB 1.699 31.365 29.700 -0.057 0.000 1.147 344 E HN -0.096 nan 8.360 nan 0.000 0.414 345 P HA 0.049 nan 4.420 nan 0.000 0.271 345 P C -0.725 176.089 177.300 -0.809 0.000 1.220 345 P CA 0.148 62.413 63.100 -1.393 0.000 0.768 345 P CB 0.280 30.959 31.700 -1.700 0.000 0.848 346 F N 2.301 122.015 119.950 -0.392 0.000 2.627 346 F HA 0.310 4.836 4.527 -0.003 0.000 0.329 346 F C 0.911 176.534 175.800 -0.295 0.000 1.378 346 F CA -0.518 57.153 58.000 -0.548 0.000 1.134 346 F CB 0.638 39.395 39.000 -0.405 0.000 1.229 346 F HN -0.015 nan 8.300 nan 0.000 0.537 347 K N 1.369 121.707 120.400 -0.103 0.000 2.231 347 K HA 0.190 4.508 4.320 -0.003 0.000 0.275 347 K C -0.321 176.314 176.600 0.058 0.000 1.105 347 K CA -0.209 56.060 56.287 -0.029 0.000 0.931 347 K CB 0.183 32.669 32.500 -0.025 0.000 1.296 347 K HN 0.378 nan 8.250 nan 0.000 0.446 348 N N 3.035 121.765 118.700 0.051 0.000 2.497 348 N HA -0.015 4.723 4.740 -0.003 0.000 0.268 348 N C 0.950 176.542 175.510 0.137 0.000 1.171 348 N CA -0.418 52.711 53.050 0.131 0.000 0.948 348 N CB 0.743 39.273 38.487 0.072 0.000 1.069 348 N HN 0.249 nan 8.380 nan 0.000 0.460 349 L N 1.639 122.992 121.223 0.216 0.000 2.027 349 L HA -0.080 4.259 4.340 -0.003 0.000 0.206 349 L C 0.658 177.850 176.870 0.537 0.000 1.074 349 L CA 1.918 56.983 54.840 0.374 0.000 0.745 349 L CB -1.033 41.230 42.059 0.340 0.000 0.898 349 L HN 0.739 nan 8.230 nan 0.000 0.433 350 K N -2.152 118.496 120.400 0.414 0.000 2.672 350 K HA 0.431 4.749 4.320 -0.003 0.000 0.295 350 K C -0.577 176.150 176.600 0.211 0.000 1.042 350 K CA -0.764 55.764 56.287 0.401 0.000 0.869 350 K CB 1.224 34.036 32.500 0.519 0.000 1.541 350 K HN -0.073 nan 8.250 nan 0.000 0.396 351 T N -2.647 111.962 114.554 0.091 0.000 2.858 351 T HA 0.929 5.278 4.350 -0.003 0.000 0.285 351 T C 0.087 174.567 174.700 -0.366 0.000 1.052 351 T CA -0.387 61.639 62.100 -0.122 0.000 1.009 351 T CB 1.765 70.566 68.868 -0.112 0.000 1.241 351 T HN 1.145 nan 8.240 nan 0.000 0.542 352 G N -0.481 107.797 108.800 -0.870 0.000 2.489 352 G HA2 0.582 4.541 3.960 -0.003 0.000 0.305 352 G HA3 0.582 4.541 3.960 -0.003 0.000 0.305 352 G C -2.111 172.407 174.900 -0.636 0.000 1.311 352 G CA -0.926 43.648 45.100 -0.878 0.000 0.813 352 G HN 0.800 nan 8.290 nan 0.000 0.480 353 K N -0.986 119.361 120.400 -0.088 0.000 2.502 353 K HA 0.628 4.946 4.320 -0.003 0.000 0.257 353 K C -2.289 174.553 176.600 0.402 0.000 0.938 353 K CA -0.905 55.472 56.287 0.150 0.000 0.819 353 K CB 2.670 35.218 32.500 0.080 0.000 1.333 353 K HN 0.611 nan 8.250 nan 0.000 0.434 354 Y N 1.525 121.997 120.300 0.287 0.000 2.433 354 Y HA 0.555 5.103 4.550 -0.003 0.000 0.337 354 Y C -0.900 175.171 175.900 0.285 0.000 1.026 354 Y CA -0.144 58.113 58.100 0.262 0.000 1.037 354 Y CB 2.040 40.642 38.460 0.237 0.000 1.245 354 Y HN 0.631 nan 8.280 nan 0.000 0.443 355 A N 5.187 127.669 122.820 -0.564 0.000 1.853 355 A HA 0.253 4.571 4.320 -0.003 0.000 0.204 355 A C 0.618 177.893 177.584 -0.514 0.000 1.724 355 A CA -0.175 51.655 52.037 -0.345 0.000 1.105 355 A CB -0.222 18.689 19.000 -0.147 0.000 1.101 355 A HN 0.703 nan 8.150 nan 0.000 0.495 356 R N 1.392 121.530 120.500 -0.602 0.000 2.466 356 R HA -0.067 4.272 4.340 -0.003 0.000 0.272 356 R C 0.204 176.399 176.300 -0.175 0.000 0.924 356 R CA 0.886 56.804 56.100 -0.303 0.000 1.107 356 R CB 0.061 30.262 30.300 -0.166 0.000 0.853 356 R HN 0.572 nan 8.270 nan 0.000 0.430 357 M N 4.172 123.739 119.600 -0.056 0.000 2.367 357 M HA 0.362 4.841 4.480 -0.003 0.000 0.339 357 M C -0.841 175.477 176.300 0.030 0.000 1.177 357 M CA -0.130 55.172 55.300 0.004 0.000 1.068 357 M CB 1.792 34.390 32.600 -0.003 0.000 1.602 357 M HN 0.491 nan 8.290 nan 0.000 0.457 358 R N 2.436 122.967 120.500 0.052 0.000 2.790 358 R HA 0.591 4.930 4.340 -0.003 0.000 0.274 358 R C 0.049 176.379 176.300 0.049 0.000 1.334 358 R CA 0.278 56.414 56.100 0.061 0.000 1.543 358 R CB 0.214 30.564 30.300 0.083 0.000 1.154 358 R HN 1.159 nan 8.270 nan 0.000 0.601 359 G N 0.066 108.877 108.800 0.019 0.000 2.498 359 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.651 359 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.651 359 G C 0.257 175.089 174.900 -0.112 0.000 1.284 359 G CA -0.373 44.715 45.100 -0.020 0.000 0.950 359 G HN 0.327 nan 8.290 nan 0.000 0.511 360 A N -0.787 121.853 122.820 -0.301 0.000 1.975 360 A HA 0.386 4.704 4.320 -0.003 0.000 0.215 360 A C 0.936 178.216 177.584 -0.506 0.000 1.170 360 A CA 1.861 53.601 52.037 -0.496 0.000 0.656 360 A CB -0.288 18.258 19.000 -0.757 0.000 0.821 360 A HN 1.099 nan 8.150 nan 0.000 0.449 361 H N -0.093 119.019 119.070 0.069 0.000 2.609 361 H HA 0.550 5.104 4.556 -0.003 0.000 0.344 361 H C -0.683 174.688 175.328 0.071 0.000 1.040 361 H CA 0.131 56.218 56.048 0.065 0.000 1.216 361 H CB 1.137 30.939 29.762 0.067 0.000 1.529 361 H HN 0.272 nan 8.280 nan 0.000 0.519 362 T N 0.367 115.007 114.554 0.143 0.000 2.754 362 T HA 0.443 4.791 4.350 -0.003 0.000 0.296 362 T C -0.245 174.476 174.700 0.036 0.000 1.205 362 T CA -1.136 61.009 62.100 0.076 0.000 1.009 362 T CB 1.950 70.843 68.868 0.042 0.000 1.368 362 T HN 0.658 nan 8.240 nan 0.000 0.509 363 N N -1.122 117.538 118.700 -0.068 0.000 2.701 363 N HA 0.479 5.218 4.740 -0.003 0.000 0.290 363 N C -0.235 175.213 175.510 -0.103 0.000 1.338 363 N CA -0.884 52.109 53.050 -0.094 0.000 0.799 363 N CB 0.380 38.731 38.487 -0.228 0.000 1.491 363 N HN 0.426 nan 8.380 nan 0.000 0.540 364 D N -0.649 119.742 120.400 -0.015 0.000 2.219 364 D HA -0.040 4.599 4.640 -0.003 0.000 0.205 364 D C 1.589 177.804 176.300 -0.141 0.000 0.970 364 D CA 0.734 54.797 54.000 0.106 0.000 0.851 364 D CB -0.076 40.887 40.800 0.272 0.000 0.943 364 D HN 0.343 nan 8.370 nan 0.000 0.488 365 V N 0.892 120.568 119.914 -0.397 0.000 2.358 365 V HA -0.200 3.919 4.120 -0.003 0.000 0.246 365 V C 2.314 178.056 176.094 -0.587 0.000 1.047 365 V CA 1.368 63.318 62.300 -0.583 0.000 1.035 365 V CB -0.282 30.900 31.823 -1.068 0.000 0.658 365 V HN 0.172 nan 8.190 nan 0.000 0.452 366 K N -0.287 119.733 120.400 -0.634 0.000 2.026 366 K HA -0.201 4.118 4.320 -0.003 0.000 0.208 366 K C 2.325 178.755 176.600 -0.284 0.000 1.048 366 K CA 1.554 57.612 56.287 -0.383 0.000 0.929 366 K CB -0.224 32.105 32.500 -0.284 0.000 0.713 366 K HN 0.501 nan 8.250 nan 0.000 0.439 367 Q N 0.574 120.215 119.800 -0.266 0.000 2.084 367 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 367 Q C 2.204 177.777 176.000 -0.711 0.000 0.978 367 Q CA 1.109 56.737 55.803 -0.291 0.000 0.844 367 Q CB -0.139 28.564 28.738 -0.059 0.000 0.898 367 Q HN 0.172 nan 8.270 nan 0.000 0.426 368 L N 0.362 121.066 121.223 -0.866 0.000 2.046 368 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 368 L C 2.082 178.527 176.870 -0.709 0.000 1.077 368 L CA 1.961 56.205 54.840 -0.993 0.000 0.747 368 L CB -0.806 40.833 42.059 -0.699 0.000 0.896 368 L HN 0.081 nan 8.230 nan 0.000 0.432 369 T N -0.498 113.755 114.554 -0.501 0.000 2.788 369 T HA -0.177 4.171 4.350 -0.003 0.000 0.268 369 T C 1.679 176.131 174.700 -0.414 0.000 1.044 369 T CA 1.753 63.617 62.100 -0.392 0.000 1.139 369 T CB -0.209 68.596 68.868 -0.104 0.000 0.867 369 T HN 0.473 nan 8.240 nan 0.000 0.454 370 E N 0.983 120.936 120.200 -0.411 0.000 2.106 370 E HA 0.016 4.364 4.350 -0.003 0.000 0.192 370 E C 2.457 178.599 176.600 -0.763 0.000 0.984 370 E CA 0.924 57.066 56.400 -0.429 0.000 0.806 370 E CB -0.181 29.369 29.700 -0.249 0.000 0.750 370 E HN 0.471 nan 8.360 nan 0.000 0.458 371 A N 0.665 122.886 122.820 -0.999 0.000 1.929 371 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 371 A C 2.433 179.610 177.584 -0.678 0.000 1.176 371 A CA 0.811 52.220 52.037 -1.046 0.000 0.628 371 A CB -0.471 18.033 19.000 -0.826 0.000 0.816 371 A HN 0.118 nan 8.150 nan 0.000 0.444 372 V N -0.360 119.141 119.914 -0.688 0.000 2.343 372 V HA -0.278 3.841 4.120 -0.003 0.000 0.247 372 V C 2.749 178.523 176.094 -0.534 0.000 1.051 372 V CA 2.358 64.177 62.300 -0.801 0.000 1.036 372 V CB -0.651 30.530 31.823 -1.070 0.000 0.654 372 V HN 0.576 nan 8.190 nan 0.000 0.451 373 Q N -0.051 119.495 119.800 -0.424 0.000 2.119 373 Q HA -0.162 4.177 4.340 -0.003 0.000 0.201 373 Q C 2.314 178.198 176.000 -0.192 0.000 0.972 373 Q CA 1.529 57.185 55.803 -0.245 0.000 0.847 373 Q CB -0.395 28.236 28.738 -0.179 0.000 0.903 373 Q HN 0.469 nan 8.270 nan 0.000 0.433 374 K N 0.268 120.505 120.400 -0.273 0.000 2.097 374 K HA -0.093 4.226 4.320 -0.003 0.000 0.205 374 K C 1.850 178.349 176.600 -0.169 0.000 1.050 374 K CA 1.107 57.276 56.287 -0.197 0.000 0.938 374 K CB -0.218 32.129 32.500 -0.256 0.000 0.718 374 K HN 0.299 nan 8.250 nan 0.000 0.442 375 I N 0.888 121.310 120.570 -0.247 0.000 2.353 375 I HA -0.203 3.966 4.170 -0.003 0.000 0.248 375 I C 2.084 178.195 176.117 -0.011 0.000 1.119 375 I CA 1.089 62.258 61.300 -0.217 0.000 1.417 375 I CB -0.258 37.575 38.000 -0.278 0.000 1.078 375 I HN 0.125 nan 8.210 nan 0.000 0.421 376 T N -0.017 114.574 114.554 0.061 0.000 2.746 376 T HA -0.164 4.184 4.350 -0.003 0.000 0.267 376 T C 1.930 176.655 174.700 0.041 0.000 1.039 376 T CA 2.024 64.189 62.100 0.108 0.000 1.142 376 T CB -0.291 68.632 68.868 0.093 0.000 0.866 376 T HN 0.349 nan 8.240 nan 0.000 0.444 377 T N 1.504 116.060 114.554 0.002 0.000 2.737 377 T HA -0.097 4.251 4.350 -0.003 0.000 0.265 377 T C 1.960 176.649 174.700 -0.018 0.000 1.038 377 T CA 1.431 63.530 62.100 -0.001 0.000 1.144 377 T CB -0.255 68.609 68.868 -0.007 0.000 0.866 377 T HN 0.594 nan 8.240 nan 0.000 0.434 378 E N 0.745 120.924 120.200 -0.035 0.000 2.110 378 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 378 E C 2.342 178.870 176.600 -0.120 0.000 0.988 378 E CA 1.386 57.740 56.400 -0.076 0.000 0.804 378 E CB -0.203 29.462 29.700 -0.058 0.000 0.745 378 E HN 0.397 nan 8.360 nan 0.000 0.458 379 S N 0.018 115.717 115.700 -0.003 0.000 2.368 379 S HA -0.092 4.377 4.470 -0.003 0.000 0.224 379 S C 2.008 176.658 174.600 0.083 0.000 1.029 379 S CA 1.000 59.288 58.200 0.146 0.000 0.988 379 S CB -0.305 63.029 63.200 0.223 0.000 0.838 379 S HN 0.393 nan 8.310 nan 0.000 0.462 380 I N 1.201 121.794 120.570 0.039 0.000 2.286 380 I HA -0.126 4.042 4.170 -0.003 0.000 0.248 380 I C 2.285 178.385 176.117 -0.028 0.000 1.115 380 I CA 0.897 62.213 61.300 0.027 0.000 1.392 380 I CB -0.431 37.588 38.000 0.033 0.000 1.065 380 I HN 0.218 nan 8.210 nan 0.000 0.418 381 V N 1.171 121.040 119.914 -0.074 0.000 2.261 381 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 381 V C 2.253 178.222 176.094 -0.209 0.000 1.047 381 V CA 1.964 64.199 62.300 -0.108 0.000 1.015 381 V CB -0.330 31.431 31.823 -0.103 0.000 0.642 381 V HN 0.326 nan 8.190 nan 0.000 0.446 382 I N -1.872 118.446 120.570 -0.420 0.000 2.406 382 I HA -0.142 4.026 4.170 -0.003 0.000 0.249 382 I C 1.994 177.643 176.117 -0.781 0.000 1.122 382 I CA 1.351 62.197 61.300 -0.758 0.000 1.431 382 I CB -0.138 37.010 38.000 -1.420 0.000 1.087 382 I HN 0.413 nan 8.210 nan 0.000 0.424 383 W N -0.014 121.168 121.300 -0.196 0.000 2.871 383 W HA 0.369 5.027 4.660 -0.004 0.000 0.340 383 W C 1.428 177.869 176.519 -0.129 0.000 1.058 383 W CA 0.603 57.757 57.345 -0.319 0.000 1.633 383 W CB -0.153 28.953 29.460 -0.589 0.000 1.067 383 W HN 0.266 nan 8.180 nan 0.000 0.554 384 G N 2.544 111.396 108.800 0.087 0.000 2.153 384 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.252 384 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.252 384 G C 0.158 175.122 174.900 0.107 0.000 0.994 384 G CA 1.012 46.166 45.100 0.090 0.000 0.698 384 G HN 0.357 nan 8.290 nan 0.000 0.521 385 K N -1.796 118.676 120.400 0.120 0.000 2.615 385 K HA 0.672 4.990 4.320 -0.003 0.000 0.291 385 K C -0.297 176.347 176.600 0.073 0.000 1.017 385 K CA -0.435 55.907 56.287 0.090 0.000 0.882 385 K CB 0.540 33.092 32.500 0.087 0.000 1.522 385 K HN 0.562 nan 8.250 nan 0.000 0.412 386 T N -0.472 114.108 114.554 0.043 0.000 2.909 386 T HA 0.485 4.833 4.350 -0.003 0.000 0.289 386 T C -2.073 172.569 174.700 -0.096 0.000 1.005 386 T CA -1.376 60.731 62.100 0.012 0.000 1.084 386 T CB 0.858 69.762 68.868 0.060 0.000 0.975 386 T HN 0.477 nan 8.240 nan 0.000 0.509 387 P HA 0.334 nan 4.420 nan 0.000 0.279 387 P C -0.831 176.165 177.300 -0.508 0.000 1.252 387 P CA -0.821 62.004 63.100 -0.457 0.000 0.811 387 P CB 0.799 32.093 31.700 -0.676 0.000 1.035 388 K N 1.451 121.607 120.400 -0.406 0.000 2.297 388 K HA 0.340 4.658 4.320 -0.003 0.000 0.286 388 K C -0.274 176.096 176.600 -0.382 0.000 1.053 388 K CA -0.170 55.948 56.287 -0.281 0.000 0.940 388 K CB 0.211 32.611 32.500 -0.168 0.000 1.019 388 K HN 0.349 nan 8.250 nan 0.000 0.475 389 F N 1.960 121.866 119.950 -0.074 0.000 2.385 389 F HA 0.280 4.806 4.527 -0.001 0.000 0.336 389 F C 0.565 176.374 175.800 0.016 0.000 1.100 389 F CA -0.484 57.479 58.000 -0.060 0.000 1.116 389 F CB 1.213 40.154 39.000 -0.099 0.000 1.166 389 F HN 0.163 nan 8.300 nan 0.000 0.511 390 K N 4.579 125.096 120.400 0.196 0.000 2.483 390 K HA 0.546 4.865 4.320 -0.003 0.000 0.256 390 K C -1.302 175.394 176.600 0.159 0.000 0.961 390 K CA -0.370 56.015 56.287 0.164 0.000 0.873 390 K CB 1.467 34.024 32.500 0.095 0.000 1.107 390 K HN 0.490 nan 8.250 nan 0.000 0.432 391 L N 4.165 125.504 121.223 0.193 0.000 2.346 391 L HA 0.470 4.808 4.340 -0.003 0.000 0.274 391 L C -1.967 174.987 176.870 0.141 0.000 1.007 391 L CA -2.221 52.674 54.840 0.092 0.000 0.818 391 L CB 2.002 43.979 42.059 -0.136 0.000 1.284 391 L HN 0.403 nan 8.230 nan 0.000 0.424 392 P HA 0.194 nan 4.420 nan 0.000 0.220 392 P C -0.595 176.895 177.300 0.317 0.000 1.778 392 P CA 0.377 63.581 63.100 0.174 0.000 0.912 392 P CB 0.158 31.947 31.700 0.147 0.000 1.861 393 I N -0.403 120.432 120.570 0.441 0.000 2.607 393 I HA 0.229 4.398 4.170 -0.003 0.000 0.290 393 I C -0.591 175.779 176.117 0.422 0.000 1.129 393 I CA -0.931 60.565 61.300 0.327 0.000 1.042 393 I CB 2.542 40.593 38.000 0.086 0.000 1.242 393 I HN -0.200 nan 8.210 nan 0.000 0.421 394 Q N 6.111 125.948 119.800 0.063 0.000 2.361 394 Q HA 0.097 4.435 4.340 -0.003 0.000 0.276 394 Q C 0.662 176.796 176.000 0.224 0.000 1.022 394 Q CA -0.058 55.632 55.803 -0.188 0.000 0.898 394 Q CB 0.939 29.513 28.738 -0.274 0.000 1.246 394 Q HN 0.581 nan 8.270 nan 0.000 0.410 395 K N 2.090 122.616 120.400 0.210 0.000 2.063 395 K HA -0.228 4.090 4.320 -0.003 0.000 0.208 395 K C 1.656 178.458 176.600 0.335 0.000 1.048 395 K CA 1.462 57.958 56.287 0.349 0.000 0.928 395 K CB 0.095 32.602 32.500 0.011 0.000 0.713 395 K HN 0.685 nan 8.250 nan 0.000 0.442 396 E N 0.322 120.616 120.200 0.156 0.000 2.072 396 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 396 E C 1.600 178.290 176.600 0.150 0.000 0.985 396 E CA 1.457 57.935 56.400 0.130 0.000 0.801 396 E CB 0.126 29.851 29.700 0.041 0.000 0.750 396 E HN 0.189 nan 8.360 nan 0.000 0.452 397 T N 1.131 115.762 114.554 0.128 0.000 2.684 397 T HA -0.207 4.141 4.350 -0.003 0.000 0.267 397 T C 1.295 176.118 174.700 0.206 0.000 1.036 397 T CA 1.375 63.542 62.100 0.112 0.000 1.148 397 T CB -0.554 68.348 68.868 0.057 0.000 0.863 397 T HN 0.478 nan 8.240 nan 0.000 0.436 398 W N 2.846 124.234 121.300 0.147 0.000 2.358 398 W HA -0.145 4.514 4.660 -0.002 0.000 0.303 398 W C 2.129 178.851 176.519 0.339 0.000 1.208 398 W CA 1.706 59.165 57.345 0.189 0.000 1.274 398 W CB -0.199 29.347 29.460 0.143 0.000 1.138 398 W HN 0.528 nan 8.180 nan 0.000 0.515 399 E N 0.004 120.391 120.200 0.311 0.000 2.152 399 E HA -0.157 4.191 4.350 -0.003 0.000 0.192 399 E C 1.851 178.547 176.600 0.160 0.000 0.983 399 E CA 1.918 58.515 56.400 0.328 0.000 0.818 399 E CB -0.707 29.254 29.700 0.435 0.000 0.758 399 E HN -0.049 nan 8.360 nan 0.000 0.467 400 T N 0.698 115.310 114.554 0.098 0.000 2.788 400 T HA -0.166 4.182 4.350 -0.003 0.000 0.268 400 T C 1.122 175.796 174.700 -0.042 0.000 1.044 400 T CA 1.269 63.377 62.100 0.014 0.000 1.139 400 T CB -0.400 68.488 68.868 0.034 0.000 0.867 400 T HN 0.447 nan 8.240 nan 0.000 0.454 401 W N 0.372 121.545 121.300 -0.213 0.000 2.407 401 W HA -0.122 4.536 4.660 -0.003 0.000 0.305 401 W C 2.150 178.461 176.519 -0.345 0.000 1.196 401 W CA 0.877 58.039 57.345 -0.304 0.000 1.311 401 W CB -0.649 28.586 29.460 -0.376 0.000 1.135 401 W HN 0.410 nan 8.180 nan 0.000 0.514 402 W N 3.116 124.041 121.300 -0.626 0.000 2.335 402 W HA -0.271 4.388 4.660 -0.002 0.000 0.311 402 W C 2.652 178.933 176.519 -0.396 0.000 1.213 402 W CA 3.905 60.868 57.345 -0.637 0.000 1.274 402 W CB -0.888 28.194 29.460 -0.630 0.000 1.148 402 W HN -0.088 nan 8.180 nan 0.000 0.498 403 T N -0.604 113.342 114.554 -1.014 0.000 2.788 403 T HA -0.273 4.076 4.350 -0.003 0.000 0.268 403 T C 1.499 175.767 174.700 -0.720 0.000 1.044 403 T CA 1.753 63.127 62.100 -1.210 0.000 1.139 403 T CB -0.792 67.610 68.868 -0.777 0.000 0.867 403 T HN 0.641 nan 8.240 nan 0.000 0.454 404 E N -0.669 119.204 120.200 -0.544 0.000 2.415 404 E HA 0.088 4.436 4.350 -0.003 0.000 0.197 404 E C 0.337 176.698 176.600 -0.399 0.000 1.007 404 E CA -0.674 55.495 56.400 -0.385 0.000 0.890 404 E CB -0.226 29.313 29.700 -0.269 0.000 0.891 404 E HN 0.564 nan 8.360 nan 0.000 0.496 405 Y N 2.038 121.847 120.300 -0.818 0.000 2.336 405 Y HA 0.007 4.555 4.550 -0.003 0.000 0.331 405 Y C 0.929 176.472 175.900 -0.595 0.000 1.211 405 Y CA -1.302 56.211 58.100 -0.978 0.000 1.346 405 Y CB 0.545 38.045 38.460 -1.599 0.000 1.271 405 Y HN 0.136 nan 8.280 nan 0.000 0.538 406 W N 2.216 122.998 121.300 -0.864 0.000 2.905 406 W HA 0.132 4.791 4.660 -0.002 0.000 0.251 406 W C -0.418 175.782 176.519 -0.532 0.000 1.305 406 W CA -0.151 56.840 57.345 -0.589 0.000 1.465 406 W CB -0.215 28.970 29.460 -0.459 0.000 1.122 406 W HN 0.394 nan 8.180 nan 0.000 0.659 407 Q N 1.146 120.455 119.800 -0.819 0.000 2.259 407 Q HA 0.468 4.806 4.340 -0.003 0.000 0.246 407 Q C 0.074 176.037 176.000 -0.061 0.000 0.920 407 Q CA -0.192 55.434 55.803 -0.295 0.000 0.895 407 Q CB 1.966 30.525 28.738 -0.298 0.000 1.220 407 Q HN -0.020 nan 8.270 nan 0.000 0.439 408 A N 1.783 124.637 122.820 0.057 0.000 2.477 408 A HA 0.412 4.731 4.320 -0.003 0.000 0.246 408 A C 0.211 177.926 177.584 0.219 0.000 1.078 408 A CA 0.364 52.490 52.037 0.148 0.000 0.770 408 A CB 0.431 19.505 19.000 0.123 0.000 1.011 408 A HN 0.618 nan 8.150 nan 0.000 0.494 409 T N 2.481 117.232 114.554 0.329 0.000 2.885 409 T HA 0.591 4.940 4.350 -0.003 0.000 0.322 409 T C -2.046 172.967 174.700 0.522 0.000 1.387 409 T CA -0.337 61.993 62.100 0.383 0.000 1.041 409 T CB 1.101 70.199 68.868 0.384 0.000 1.287 409 T HN 1.481 nan 8.240 nan 0.000 0.491 410 W N 6.491 127.938 121.300 0.244 0.000 4.071 410 W HA 0.487 5.145 4.660 -0.003 0.000 0.274 410 W C -2.596 173.932 176.519 0.014 0.000 1.278 410 W CA -1.118 56.323 57.345 0.161 0.000 1.258 410 W CB 0.371 29.870 29.460 0.064 0.000 1.236 410 W HN 0.866 nan 8.180 nan 0.000 0.530 411 I N 3.976 123.990 120.570 -0.927 0.000 2.608 411 I HA 0.671 4.839 4.170 -0.003 0.000 0.295 411 I C -2.043 173.250 176.117 -1.374 0.000 1.049 411 I CA -2.650 57.992 61.300 -1.097 0.000 1.063 411 I CB 1.991 39.329 38.000 -1.103 0.000 1.248 411 I HN 0.057 nan 8.210 nan 0.000 0.424 412 P HA -0.032 nan 4.420 nan 0.000 0.273 412 P C -0.273 176.908 177.300 -0.198 0.000 1.258 412 P CA -0.118 62.737 63.100 -0.409 0.000 0.802 412 P CB 0.379 32.073 31.700 -0.009 0.000 1.040 413 E N 0.563 120.728 120.200 -0.059 0.000 3.025 413 E HA -0.086 4.262 4.350 -0.003 0.000 0.248 413 E C -0.536 176.133 176.600 0.115 0.000 0.938 413 E CA 0.363 56.751 56.400 -0.020 0.000 0.958 413 E CB -0.065 29.626 29.700 -0.016 0.000 0.898 413 E HN 0.327 nan 8.360 nan 0.000 0.537 414 W N 3.315 124.520 121.300 -0.159 0.000 3.062 414 W HA 0.620 5.278 4.660 -0.003 0.000 0.336 414 W C -1.147 175.322 176.519 -0.085 0.000 1.224 414 W CA -0.979 56.302 57.345 -0.108 0.000 1.159 414 W CB 0.661 29.998 29.460 -0.206 0.000 1.454 414 W HN 0.353 nan 8.180 nan 0.000 0.569 415 E N 0.996 121.259 120.200 0.105 0.000 2.343 415 E HA 0.370 4.719 4.350 -0.003 0.000 0.270 415 E C -1.604 175.161 176.600 0.275 0.000 0.895 415 E CA -1.068 55.301 56.400 -0.050 0.000 0.767 415 E CB 3.266 32.949 29.700 -0.028 0.000 1.248 415 E HN 0.274 nan 8.360 nan 0.000 0.440 416 F N 2.277 122.266 119.950 0.064 0.000 2.429 416 F HA 0.383 4.908 4.527 -0.002 0.000 0.348 416 F C -0.704 175.172 175.800 0.127 0.000 1.109 416 F CA -0.217 57.901 58.000 0.197 0.000 1.232 416 F CB 0.870 39.953 39.000 0.138 0.000 1.157 416 F HN 0.130 nan 8.300 nan 0.000 0.564 417 V N 6.420 125.838 119.914 -0.827 0.000 2.733 417 V HA 0.329 4.447 4.120 -0.003 0.000 0.306 417 V C -1.155 174.333 176.094 -1.011 0.000 1.084 417 V CA -0.874 60.985 62.300 -0.735 0.000 0.905 417 V CB 1.686 33.373 31.823 -0.226 0.000 1.010 417 V HN 0.843 nan 8.190 nan 0.000 0.424 418 N N 4.013 122.260 118.700 -0.756 0.000 2.739 418 N HA 0.282 5.020 4.740 -0.003 0.000 0.266 418 N C -0.442 174.983 175.510 -0.141 0.000 1.168 418 N CA 0.110 52.929 53.050 -0.385 0.000 1.055 418 N CB 0.158 38.610 38.487 -0.059 0.000 1.393 418 N HN 0.752 nan 8.380 nan 0.000 0.514 419 T N 4.390 118.879 114.554 -0.109 0.000 3.241 419 T HA 0.288 4.636 4.350 -0.003 0.000 0.387 419 T C -2.439 172.268 174.700 0.011 0.000 1.451 419 T CA -1.076 61.001 62.100 -0.038 0.000 1.363 419 T CB 1.303 70.150 68.868 -0.035 0.000 1.074 419 T HN 0.336 nan 8.240 nan 0.000 0.598 420 P HA 0.216 nan 4.420 nan 0.000 0.270 420 P C -2.496 174.818 177.300 0.023 0.000 1.227 420 P CA -1.154 61.975 63.100 0.049 0.000 0.788 420 P CB -0.281 31.451 31.700 0.053 0.000 0.926 421 P HA 0.193 nan 4.420 nan 0.000 0.276 421 P C -0.173 177.185 177.300 0.097 0.000 1.230 421 P CA 0.097 63.234 63.100 0.062 0.000 0.776 421 P CB 0.559 32.290 31.700 0.051 0.000 0.888 422 L N 2.453 123.751 121.223 0.124 0.000 2.436 422 L HA 0.310 4.648 4.340 -0.003 0.000 0.265 422 L C 0.945 177.900 176.870 0.142 0.000 1.168 422 L CA -0.913 54.021 54.840 0.157 0.000 0.815 422 L CB 0.908 43.071 42.059 0.173 0.000 1.109 422 L HN 0.193 nan 8.230 nan 0.000 0.462 423 V N 3.345 123.352 119.914 0.155 0.000 2.432 423 V HA 0.437 4.555 4.120 -0.003 0.000 0.275 423 V C -0.217 175.879 176.094 0.003 0.000 1.043 423 V CA -0.223 62.155 62.300 0.130 0.000 0.925 423 V CB 1.006 32.932 31.823 0.172 0.000 0.985 423 V HN 0.909 nan 8.190 nan 0.000 0.466 424 K N 5.571 125.907 120.400 -0.106 0.000 2.469 424 K HA 0.662 4.980 4.320 -0.003 0.000 0.268 424 K C -1.684 174.705 176.600 -0.352 0.000 1.027 424 K CA -1.139 54.980 56.287 -0.279 0.000 0.893 424 K CB 1.954 34.171 32.500 -0.472 0.000 1.460 424 K HN 0.529 nan 8.250 nan 0.000 0.449 425 L N 1.287 122.312 121.223 -0.330 0.000 2.289 425 L HA 0.325 4.663 4.340 -0.003 0.000 0.285 425 L C -0.071 176.595 176.870 -0.339 0.000 1.049 425 L CA -0.630 54.053 54.840 -0.263 0.000 0.804 425 L CB 0.571 42.538 42.059 -0.155 0.000 1.195 425 L HN 0.695 nan 8.230 nan 0.000 0.428 426 W N 2.385 123.619 121.300 -0.110 0.000 3.003 426 W HA 0.089 4.747 4.660 -0.003 0.000 0.257 426 W C -0.039 176.568 176.519 0.147 0.000 1.308 426 W CA -0.145 57.218 57.345 0.030 0.000 1.529 426 W CB 0.115 29.635 29.460 0.100 0.000 1.115 426 W HN 0.463 nan 8.180 nan 0.000 0.659 427 Y N -1.917 118.493 120.300 0.183 0.000 2.656 427 Y HA 0.543 5.091 4.550 -0.003 0.000 0.334 427 Y C -0.997 174.959 175.900 0.094 0.000 1.179 427 Y CA -2.117 56.055 58.100 0.120 0.000 1.050 427 Y CB 0.350 38.883 38.460 0.122 0.000 1.308 427 Y HN -0.230 nan 8.280 nan 0.000 0.456 428 Q N 2.941 122.858 119.800 0.195 0.000 2.356 428 Q HA 0.535 4.874 4.340 -0.003 0.000 0.270 428 Q C -1.147 174.985 176.000 0.219 0.000 1.058 428 Q CA -0.938 54.945 55.803 0.132 0.000 0.802 428 Q CB 3.267 32.043 28.738 0.064 0.000 1.303 428 Q HN 0.792 nan 8.270 nan 0.000 0.444 429 L N 1.536 122.886 121.223 0.212 0.000 2.452 429 L HA 0.173 4.512 4.340 -0.003 0.000 0.267 429 L C 0.818 177.774 176.870 0.143 0.000 1.188 429 L CA -0.526 54.418 54.840 0.173 0.000 0.821 429 L CB 0.250 42.390 42.059 0.135 0.000 1.102 429 L HN 0.415 nan 8.230 nan 0.000 0.470 430 E N 1.750 122.054 120.200 0.173 0.000 2.418 430 E HA 0.003 4.351 4.350 -0.003 0.000 0.261 430 E C 0.239 177.002 176.600 0.272 0.000 1.070 430 E CA 0.181 56.703 56.400 0.204 0.000 0.931 430 E CB 0.713 30.554 29.700 0.236 0.000 0.954 430 E HN 0.418 nan 8.360 nan 0.000 0.439 431 K N 0.900 121.415 120.400 0.193 0.000 2.361 431 K HA 0.092 4.411 4.320 -0.003 0.000 0.194 431 K C 0.149 176.877 176.600 0.214 0.000 1.032 431 K CA 0.283 56.685 56.287 0.193 0.000 1.048 431 K CB 0.620 33.171 32.500 0.085 0.000 0.842 431 K HN 0.287 nan 8.250 nan 0.000 0.526 432 E N 0.408 120.637 120.200 0.048 0.000 2.343 432 E HA 0.324 4.672 4.350 -0.003 0.000 0.270 432 E C -2.819 173.281 176.600 -0.833 0.000 0.895 432 E CA -2.667 53.557 56.400 -0.293 0.000 0.767 432 E CB 1.583 31.188 29.700 -0.159 0.000 1.248 432 E HN -0.227 nan 8.360 nan 0.000 0.440 433 P HA 0.137 nan 4.420 nan 0.000 0.267 433 P C -0.255 176.825 177.300 -0.367 0.000 1.200 433 P CA 0.198 62.744 63.100 -0.923 0.000 0.772 433 P CB 0.376 31.754 31.700 -0.538 0.000 0.855 434 I N 2.271 122.725 120.570 -0.193 0.000 2.304 434 I HA 0.123 4.291 4.170 -0.003 0.000 0.291 434 I C 0.191 176.275 176.117 -0.054 0.000 1.018 434 I CA -0.914 60.337 61.300 -0.082 0.000 1.260 434 I CB 0.873 38.863 38.000 -0.016 0.000 1.390 434 I HN 0.013 nan 8.210 nan 0.000 0.475 435 V N 6.292 126.176 119.914 -0.050 0.000 2.673 435 V HA 0.154 4.272 4.120 -0.003 0.000 0.303 435 V C 1.347 177.434 176.094 -0.012 0.000 1.046 435 V CA 1.073 63.356 62.300 -0.030 0.000 1.126 435 V CB 0.574 32.381 31.823 -0.028 0.000 0.934 435 V HN 1.153 nan 8.190 nan 0.000 0.487 436 G N 3.579 112.377 108.800 -0.003 0.000 2.148 436 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.254 436 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.254 436 G C 0.240 175.148 174.900 0.014 0.000 0.981 436 G CA 0.168 45.271 45.100 0.005 0.000 0.670 436 G HN 1.570 nan 8.290 nan 0.000 0.528 437 A N -0.124 122.707 122.820 0.018 0.000 2.304 437 A HA 0.734 5.052 4.320 -0.003 0.000 0.323 437 A C 0.262 177.880 177.584 0.057 0.000 1.195 437 A CA 0.057 52.116 52.037 0.037 0.000 0.826 437 A CB 0.814 19.835 19.000 0.035 0.000 1.184 437 A HN 0.543 nan 8.150 nan 0.000 0.496 438 E N 1.534 121.786 120.200 0.087 0.000 2.415 438 E HA 0.142 4.490 4.350 -0.003 0.000 0.263 438 E C -0.565 176.121 176.600 0.144 0.000 0.995 438 E CA 0.279 56.733 56.400 0.090 0.000 0.915 438 E CB 0.417 30.182 29.700 0.109 0.000 0.951 438 E HN 0.551 nan 8.360 nan 0.000 0.449 439 T N 5.533 120.126 114.554 0.064 0.000 2.727 439 T HA 0.228 4.576 4.350 -0.003 0.000 0.298 439 T C -0.678 174.034 174.700 0.020 0.000 0.942 439 T CA -0.285 61.846 62.100 0.052 0.000 0.997 439 T CB -0.133 68.740 68.868 0.009 0.000 0.917 439 T HN 0.225 nan 8.240 nan 0.000 0.487 440 F N 3.131 123.004 119.950 -0.128 0.000 2.404 440 F HA 0.344 4.870 4.527 -0.003 0.000 0.358 440 F C 0.048 175.782 175.800 -0.109 0.000 1.120 440 F CA -1.252 56.693 58.000 -0.092 0.000 1.144 440 F CB 0.379 39.258 39.000 -0.200 0.000 1.133 440 F HN 0.518 nan 8.300 nan 0.000 0.495 441 Y N 3.514 123.895 120.300 0.135 0.000 2.477 441 Y HA 0.431 4.979 4.550 -0.003 0.000 0.349 441 Y C 0.288 176.278 175.900 0.149 0.000 0.977 441 Y CA -0.949 57.212 58.100 0.101 0.000 1.214 441 Y CB 0.571 39.054 38.460 0.038 0.000 1.124 441 Y HN 0.383 nan 8.280 nan 0.000 0.521 442 V N 0.023 120.075 119.914 0.229 0.000 2.834 442 V HA 0.812 4.930 4.120 -0.003 0.000 0.313 442 V C -0.723 175.453 176.094 0.138 0.000 1.060 442 V CA -0.485 61.946 62.300 0.219 0.000 0.989 442 V CB 2.143 34.078 31.823 0.186 0.000 1.041 442 V HN 0.597 nan 8.190 nan 0.000 0.459 443 D N 0.496 120.968 120.400 0.119 0.000 2.623 443 D HA 0.734 5.372 4.640 -0.003 0.000 0.241 443 D C -0.492 175.851 176.300 0.072 0.000 1.241 443 D CA 0.438 54.481 54.000 0.072 0.000 0.788 443 D CB 2.200 43.020 40.800 0.032 0.000 1.413 443 D HN 1.149 nan 8.370 nan 0.000 0.429 444 G N -0.508 108.329 108.800 0.062 0.000 2.619 444 G HA2 0.851 4.810 3.960 -0.003 0.000 0.296 444 G HA3 0.851 4.810 3.960 -0.003 0.000 0.296 444 G C -1.605 173.325 174.900 0.049 0.000 1.334 444 G CA -0.365 44.771 45.100 0.061 0.000 0.934 444 G HN 0.636 nan 8.290 nan 0.000 0.476 445 A N -0.616 122.230 122.820 0.044 0.000 2.540 445 A HA 0.912 5.230 4.320 -0.003 0.000 0.297 445 A C -0.566 177.039 177.584 0.035 0.000 1.056 445 A CA 0.079 52.141 52.037 0.041 0.000 0.700 445 A CB 1.381 20.406 19.000 0.042 0.000 1.280 445 A HN 2.239 nan 8.150 nan 0.000 0.398 446 A N 2.007 124.846 122.820 0.031 0.000 2.355 446 A HA 0.735 5.053 4.320 -0.003 0.000 0.317 446 A C -0.447 177.150 177.584 0.021 0.000 1.094 446 A CA -0.707 51.344 52.037 0.024 0.000 0.764 446 A CB 0.986 19.998 19.000 0.020 0.000 1.230 446 A HN 0.848 nan 8.150 nan 0.000 0.448 447 N N 1.177 119.887 118.700 0.017 0.000 2.458 447 N HA 0.109 4.847 4.740 -0.003 0.000 0.270 447 N C 0.816 176.333 175.510 0.011 0.000 1.102 447 N CA -0.109 52.950 53.050 0.014 0.000 0.967 447 N CB 1.089 39.583 38.487 0.012 0.000 1.078 447 N HN 0.651 nan 8.380 nan 0.000 0.471 448 R N 2.480 122.985 120.500 0.009 0.000 2.096 448 R HA -0.091 4.248 4.340 -0.003 0.000 0.235 448 R C 0.994 177.297 176.300 0.005 0.000 1.127 448 R CA 1.645 57.749 56.100 0.006 0.000 0.968 448 R CB 0.195 30.498 30.300 0.005 0.000 0.861 448 R HN 0.618 nan 8.270 nan 0.000 0.440 449 E N -1.843 118.360 120.200 0.005 0.000 2.140 449 E HA 0.023 4.371 4.350 -0.003 0.000 0.191 449 E C 1.751 178.354 176.600 0.006 0.000 0.973 449 E CA 1.309 57.712 56.400 0.005 0.000 0.829 449 E CB 0.067 29.769 29.700 0.004 0.000 0.781 449 E HN 0.170 nan 8.360 nan 0.000 0.466 450 T N 0.501 115.059 114.554 0.007 0.000 2.851 450 T HA -0.047 4.301 4.350 -0.003 0.000 0.262 450 T C 0.506 175.210 174.700 0.008 0.000 1.043 450 T CA 1.056 63.161 62.100 0.007 0.000 1.140 450 T CB 0.055 68.928 68.868 0.008 0.000 0.872 450 T HN -0.028 nan 8.240 nan 0.000 0.446 451 K N -0.708 119.698 120.400 0.009 0.000 3.512 451 K HA -0.127 4.192 4.320 -0.003 0.000 0.309 451 K C -0.102 176.506 176.600 0.013 0.000 1.350 451 K CA 0.151 56.444 56.287 0.010 0.000 0.960 451 K CB -2.192 30.314 32.500 0.009 0.000 1.290 451 K HN 0.384 nan 8.250 nan 0.000 0.454 452 L N 0.832 122.062 121.223 0.013 0.000 2.452 452 L HA 0.530 4.868 4.340 -0.003 0.000 0.267 452 L C 0.683 177.564 176.870 0.018 0.000 1.188 452 L CA 0.896 55.745 54.840 0.014 0.000 0.821 452 L CB 1.059 43.125 42.059 0.012 0.000 1.102 452 L HN 0.251 nan 8.230 nan 0.000 0.470 453 G N 3.071 111.883 108.800 0.020 0.000 2.667 453 G HA2 0.539 4.498 3.960 -0.003 0.000 0.298 453 G HA3 0.539 4.498 3.960 -0.003 0.000 0.298 453 G C -1.607 173.308 174.900 0.025 0.000 1.377 453 G CA -0.731 44.384 45.100 0.025 0.000 0.964 453 G HN 0.523 nan 8.290 nan 0.000 0.493 454 K N 0.429 120.844 120.400 0.025 0.000 2.413 454 K HA 0.673 4.991 4.320 -0.003 0.000 0.257 454 K C -0.557 176.062 176.600 0.031 0.000 0.946 454 K CA -0.568 55.732 56.287 0.021 0.000 0.823 454 K CB 2.420 34.927 32.500 0.012 0.000 1.109 454 K HN 0.645 nan 8.250 nan 0.000 0.427 455 A N 2.023 124.864 122.820 0.035 0.000 2.350 455 A HA 0.910 5.228 4.320 -0.003 0.000 0.324 455 A C -0.293 177.311 177.584 0.033 0.000 1.118 455 A CA -0.477 51.592 52.037 0.053 0.000 0.783 455 A CB 1.571 20.618 19.000 0.079 0.000 1.236 455 A HN 0.800 nan 8.150 nan 0.000 0.457 456 G N -0.389 108.440 108.800 0.049 0.000 2.682 456 G HA2 0.711 4.669 3.960 -0.003 0.000 0.303 456 G HA3 0.711 4.669 3.960 -0.003 0.000 0.303 456 G C -1.515 173.456 174.900 0.119 0.000 1.341 456 G CA -0.002 45.092 45.100 -0.010 0.000 0.784 456 G HN 1.872 nan 8.290 nan 0.000 0.497 457 Y N -2.457 117.902 120.300 0.099 0.000 2.592 457 Y HA 0.754 5.302 4.550 -0.003 0.000 0.334 457 Y C -1.377 174.562 175.900 0.066 0.000 1.136 457 Y CA -1.624 56.557 58.100 0.135 0.000 1.042 457 Y CB 1.043 39.670 38.460 0.278 0.000 1.325 457 Y HN 0.557 nan 8.280 nan 0.000 0.457 458 V N 2.537 122.640 119.914 0.316 0.000 2.769 458 V HA 0.817 4.935 4.120 -0.003 0.000 0.312 458 V C -0.087 176.102 176.094 0.158 0.000 1.061 458 V CA -0.039 62.370 62.300 0.182 0.000 0.931 458 V CB 1.992 33.843 31.823 0.048 0.000 1.010 458 V HN 1.122 nan 8.190 nan 0.000 0.433 459 T N -0.353 114.196 114.554 -0.007 0.000 2.926 459 T HA 0.306 4.655 4.350 -0.003 0.000 0.289 459 T C 0.801 175.476 174.700 -0.041 0.000 1.054 459 T CA -0.502 61.513 62.100 -0.142 0.000 1.015 459 T CB 1.581 70.112 68.868 -0.562 0.000 1.167 459 T HN 0.669 nan 8.240 nan 0.000 0.526 460 N N 0.711 119.412 118.700 0.003 0.000 2.515 460 N HA -0.060 4.678 4.740 -0.003 0.000 0.185 460 N C 1.070 176.566 175.510 -0.023 0.000 1.109 460 N CA 0.233 53.294 53.050 0.019 0.000 0.903 460 N CB -0.256 38.273 38.487 0.069 0.000 0.969 460 N HN 0.648 nan 8.380 nan 0.000 0.450 461 R N -0.577 119.888 120.500 -0.059 0.000 2.359 461 R HA 0.199 4.537 4.340 -0.003 0.000 0.231 461 R C 0.620 176.891 176.300 -0.047 0.000 0.913 461 R CA 0.432 56.502 56.100 -0.050 0.000 1.075 461 R CB 0.272 30.537 30.300 -0.059 0.000 1.087 461 R HN 0.358 nan 8.270 nan 0.000 0.515 462 G N 1.511 110.281 108.800 -0.051 0.000 2.176 462 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.253 462 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.253 462 G C 0.112 174.997 174.900 -0.026 0.000 0.979 462 G CA -0.333 44.745 45.100 -0.036 0.000 0.641 462 G HN 0.224 nan 8.290 nan 0.000 0.530 463 R N 0.463 120.942 120.500 -0.034 0.000 2.594 463 R HA 0.520 4.859 4.340 -0.003 0.000 0.272 463 R C 0.375 176.718 176.300 0.072 0.000 1.074 463 R CA 0.379 56.494 56.100 0.026 0.000 1.105 463 R CB 0.381 30.703 30.300 0.036 0.000 1.008 463 R HN 0.552 nan 8.270 nan 0.000 0.472 464 Q N 1.199 121.020 119.800 0.035 0.000 2.511 464 Q HA 0.535 4.873 4.340 -0.003 0.000 0.289 464 Q C -1.341 174.480 176.000 -0.297 0.000 1.021 464 Q CA -1.085 54.655 55.803 -0.106 0.000 0.785 464 Q CB 3.366 32.056 28.738 -0.080 0.000 1.472 464 Q HN 0.442 nan 8.270 nan 0.000 0.411 465 K N 0.128 120.237 120.400 -0.485 0.000 2.768 465 K HA 0.431 4.750 4.320 -0.003 0.000 0.283 465 K C -2.430 173.933 176.600 -0.395 0.000 1.078 465 K CA -0.492 55.517 56.287 -0.463 0.000 0.920 465 K CB 1.993 34.123 32.500 -0.618 0.000 1.390 465 K HN 0.426 nan 8.250 nan 0.000 0.389 466 V N 4.426 124.217 119.914 -0.205 0.000 2.851 466 V HA 0.786 4.904 4.120 -0.003 0.000 0.307 466 V C -1.477 174.577 176.094 -0.067 0.000 1.129 466 V CA -0.188 62.039 62.300 -0.121 0.000 0.932 466 V CB 1.839 33.613 31.823 -0.083 0.000 1.024 466 V HN 0.687 nan 8.190 nan 0.000 0.426 467 V N 2.968 122.862 119.914 -0.033 0.000 2.919 467 V HA 0.829 4.947 4.120 -0.003 0.000 0.316 467 V C -0.118 175.980 176.094 0.006 0.000 1.077 467 V CA -0.360 61.936 62.300 -0.007 0.000 0.977 467 V CB 1.999 33.829 31.823 0.012 0.000 1.039 467 V HN 0.888 nan 8.190 nan 0.000 0.441 468 T N 4.495 119.055 114.554 0.010 0.000 2.829 468 T HA 0.721 5.069 4.350 -0.003 0.000 0.282 468 T C -0.372 174.342 174.700 0.023 0.000 0.990 468 T CA -0.235 61.874 62.100 0.014 0.000 1.028 468 T CB 0.903 69.777 68.868 0.009 0.000 0.951 468 T HN 0.645 nan 8.240 nan 0.000 0.460 469 L N 2.925 124.164 121.223 0.027 0.000 2.342 469 L HA 0.659 4.998 4.340 -0.003 0.000 0.271 469 L C 0.490 177.375 176.870 0.025 0.000 1.008 469 L CA -1.098 53.761 54.840 0.031 0.000 0.818 469 L CB 2.113 44.197 42.059 0.040 0.000 1.296 469 L HN 0.675 nan 8.230 nan 0.000 0.427 470 T N -2.592 111.976 114.554 0.024 0.000 2.823 470 T HA 0.284 4.632 4.350 -0.003 0.000 0.279 470 T C -0.127 174.584 174.700 0.019 0.000 0.998 470 T CA -0.668 61.444 62.100 0.019 0.000 0.994 470 T CB 1.586 70.465 68.868 0.017 0.000 0.960 470 T HN 0.712 nan 8.240 nan 0.000 0.448 471 D N 1.004 121.414 120.400 0.016 0.000 3.038 471 D HA -0.171 4.467 4.640 -0.003 0.000 0.229 471 D C -0.641 175.669 176.300 0.018 0.000 1.182 471 D CA 1.175 55.184 54.000 0.015 0.000 0.852 471 D CB -0.539 40.270 40.800 0.014 0.000 0.932 471 D HN 0.851 nan 8.370 nan 0.000 0.406 472 T N 0.300 114.865 114.554 0.019 0.000 2.916 472 T HA 0.508 4.856 4.350 -0.003 0.000 0.298 472 T C 0.264 174.973 174.700 0.016 0.000 1.031 472 T CA 0.071 62.185 62.100 0.022 0.000 0.993 472 T CB 1.625 70.511 68.868 0.031 0.000 1.045 472 T HN 0.238 nan 8.240 nan 0.000 0.454 473 T N 2.285 116.846 114.554 0.011 0.000 2.828 473 T HA 0.245 4.593 4.350 -0.003 0.000 0.290 473 T C 1.275 175.972 174.700 -0.004 0.000 1.019 473 T CA -0.355 61.742 62.100 -0.005 0.000 1.031 473 T CB 0.477 69.330 68.868 -0.025 0.000 1.001 473 T HN 0.636 nan 8.240 nan 0.000 0.531 474 N N 0.520 119.211 118.700 -0.014 0.000 2.443 474 N HA -0.148 4.591 4.740 -0.003 0.000 0.184 474 N C 2.023 177.527 175.510 -0.010 0.000 1.037 474 N CA 1.413 54.462 53.050 -0.002 0.000 0.896 474 N CB -0.131 38.356 38.487 -0.000 0.000 0.959 474 N HN 0.841 nan 8.380 nan 0.000 0.442 475 Q N -0.954 118.804 119.800 -0.070 0.000 2.391 475 Q HA 0.085 4.423 4.340 -0.003 0.000 0.211 475 Q C 1.521 177.553 176.000 0.054 0.000 0.908 475 Q CA 0.282 56.020 55.803 -0.108 0.000 0.920 475 Q CB 0.040 28.431 28.738 -0.577 0.000 1.056 475 Q HN 0.128 nan 8.270 nan 0.000 0.523 476 K N 1.178 121.604 120.400 0.043 0.000 2.097 476 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 476 K C 2.261 178.919 176.600 0.097 0.000 1.049 476 K CA 1.953 58.295 56.287 0.092 0.000 0.933 476 K CB -0.040 32.496 32.500 0.060 0.000 0.717 476 K HN 0.478 nan 8.250 nan 0.000 0.442 477 T N -1.423 113.177 114.554 0.078 0.000 2.904 477 T HA -0.090 4.259 4.350 -0.003 0.000 0.267 477 T C 1.619 176.381 174.700 0.103 0.000 1.059 477 T CA 0.983 63.132 62.100 0.081 0.000 1.137 477 T CB -0.082 68.822 68.868 0.061 0.000 0.879 477 T HN 0.222 nan 8.240 nan 0.000 0.467 478 E N 0.573 120.846 120.200 0.121 0.000 2.072 478 E HA -0.014 4.334 4.350 -0.003 0.000 0.191 478 E C 1.989 178.676 176.600 0.145 0.000 0.985 478 E CA 0.786 57.272 56.400 0.143 0.000 0.801 478 E CB -0.181 29.633 29.700 0.190 0.000 0.750 478 E HN 0.265 nan 8.360 nan 0.000 0.452 479 L N 1.048 122.366 121.223 0.159 0.000 2.056 479 L HA -0.180 4.159 4.340 -0.003 0.000 0.207 479 L C 2.291 179.236 176.870 0.125 0.000 1.078 479 L CA 1.594 56.503 54.840 0.116 0.000 0.749 479 L CB -0.763 41.361 42.059 0.108 0.000 0.901 479 L HN 0.111 nan 8.230 nan 0.000 0.433 480 Q N -0.693 119.188 119.800 0.135 0.000 2.096 480 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 480 Q C 2.317 178.426 176.000 0.182 0.000 0.982 480 Q CA 1.799 57.706 55.803 0.174 0.000 0.850 480 Q CB -0.462 28.359 28.738 0.138 0.000 0.901 480 Q HN 0.532 nan 8.270 nan 0.000 0.422 481 A N 0.430 123.338 122.820 0.148 0.000 2.019 481 A HA -0.134 4.185 4.320 -0.003 0.000 0.219 481 A C 2.096 179.771 177.584 0.152 0.000 1.164 481 A CA 1.001 53.132 52.037 0.157 0.000 0.644 481 A CB -0.500 18.584 19.000 0.139 0.000 0.805 481 A HN 0.316 nan 8.150 nan 0.000 0.449 482 I N -2.441 118.202 120.570 0.122 0.000 2.400 482 I HA -0.144 4.024 4.170 -0.003 0.000 0.248 482 I C 2.385 178.547 176.117 0.075 0.000 1.109 482 I CA 0.981 62.322 61.300 0.069 0.000 1.425 482 I CB -0.351 37.678 38.000 0.047 0.000 1.094 482 I HN 0.459 nan 8.210 nan 0.000 0.425 483 Y N 1.603 121.890 120.300 -0.022 0.000 2.151 483 Y HA -0.296 4.252 4.550 -0.003 0.000 0.284 483 Y C 2.305 178.189 175.900 -0.027 0.000 1.166 483 Y CA 1.473 59.552 58.100 -0.034 0.000 1.163 483 Y CB -0.519 37.936 38.460 -0.008 0.000 0.974 483 Y HN 0.048 nan 8.280 nan 0.000 0.511 484 L N 0.294 121.513 121.223 -0.007 0.000 2.042 484 L HA -0.141 4.197 4.340 -0.003 0.000 0.210 484 L C 2.507 179.327 176.870 -0.082 0.000 1.076 484 L CA 2.224 57.045 54.840 -0.032 0.000 0.749 484 L CB -1.296 40.874 42.059 0.185 0.000 0.893 484 L HN 0.271 nan 8.230 nan 0.000 0.432 485 A N -1.260 121.472 122.820 -0.147 0.000 1.968 485 A HA -0.089 4.230 4.320 -0.003 0.000 0.217 485 A C 2.239 179.358 177.584 -0.774 0.000 1.169 485 A CA 1.416 53.075 52.037 -0.631 0.000 0.638 485 A CB -0.638 18.067 19.000 -0.491 0.000 0.812 485 A HN 0.458 nan 8.150 nan 0.000 0.446 486 L N -0.195 120.778 121.223 -0.416 0.000 2.056 486 L HA -0.233 4.106 4.340 -0.003 0.000 0.207 486 L C 2.850 179.532 176.870 -0.314 0.000 1.078 486 L CA 1.695 56.337 54.840 -0.330 0.000 0.749 486 L CB -0.530 41.438 42.059 -0.151 0.000 0.901 486 L HN 0.691 nan 8.230 nan 0.000 0.433 487 Q N -1.460 118.137 119.800 -0.339 0.000 2.451 487 Q HA -0.083 4.255 4.340 -0.003 0.000 0.206 487 Q C 0.398 176.286 176.000 -0.187 0.000 0.947 487 Q CA 0.804 56.439 55.803 -0.280 0.000 0.937 487 Q CB 0.075 28.564 28.738 -0.415 0.000 1.025 487 Q HN 0.360 nan 8.270 nan 0.000 0.511 488 D N 0.927 121.208 120.400 -0.199 0.000 2.407 488 D HA 0.054 4.693 4.640 -0.003 0.000 0.208 488 D C 0.190 176.463 176.300 -0.045 0.000 1.083 488 D CA 0.335 54.301 54.000 -0.056 0.000 0.844 488 D CB 0.682 41.549 40.800 0.111 0.000 0.967 488 D HN 0.307 nan 8.370 nan 0.000 0.506 489 S N -0.883 114.674 115.700 -0.238 0.000 2.730 489 S HA 0.710 5.178 4.470 -0.003 0.000 0.284 489 S C 0.864 175.422 174.600 -0.070 0.000 1.153 489 S CA -0.687 57.414 58.200 -0.165 0.000 0.995 489 S CB 1.721 64.598 63.200 -0.539 0.000 1.058 489 S HN 0.022 nan 8.310 nan 0.000 0.552 490 G N -0.583 108.212 108.800 -0.008 0.000 2.553 490 G HA2 0.394 4.352 3.960 -0.003 0.000 0.278 490 G HA3 0.394 4.352 3.960 -0.003 0.000 0.278 490 G C 0.656 175.539 174.900 -0.028 0.000 1.349 490 G CA -0.892 44.204 45.100 -0.006 0.000 1.037 490 G HN 0.710 nan 8.290 nan 0.000 0.508 491 L N -0.813 120.403 121.223 -0.011 0.000 2.265 491 L HA 0.054 4.393 4.340 -0.003 0.000 0.215 491 L C 0.940 177.807 176.870 -0.005 0.000 1.117 491 L CA 1.106 55.941 54.840 -0.009 0.000 0.782 491 L CB -0.288 41.774 42.059 0.004 0.000 0.914 491 L HN 0.441 nan 8.230 nan 0.000 0.441 492 E N -0.454 119.747 120.200 0.002 0.000 2.210 492 E HA 0.539 4.887 4.350 -0.003 0.000 0.266 492 E C -1.231 175.377 176.600 0.013 0.000 0.883 492 E CA -0.313 56.093 56.400 0.011 0.000 0.761 492 E CB 3.219 32.931 29.700 0.019 0.000 1.156 492 E HN -0.178 nan 8.360 nan 0.000 0.412 493 V N 3.391 123.311 119.914 0.010 0.000 2.891 493 V HA 0.327 4.446 4.120 -0.003 0.000 0.304 493 V C -1.714 174.409 176.094 0.048 0.000 1.171 493 V CA -0.734 61.575 62.300 0.016 0.000 0.943 493 V CB 2.170 33.926 31.823 -0.112 0.000 1.037 493 V HN 0.665 nan 8.190 nan 0.000 0.427 494 N N 6.085 124.840 118.700 0.091 0.000 2.430 494 N HA 0.627 5.366 4.740 -0.003 0.000 0.292 494 N C -1.039 174.505 175.510 0.057 0.000 1.051 494 N CA -0.224 52.896 53.050 0.116 0.000 0.917 494 N CB 2.274 40.836 38.487 0.124 0.000 1.164 494 N HN 0.612 nan 8.380 nan 0.000 0.484 495 I N 1.556 122.129 120.570 0.005 0.000 2.466 495 I HA 0.289 4.458 4.170 -0.003 0.000 0.289 495 I C -0.585 175.474 176.117 -0.096 0.000 1.026 495 I CA -0.950 60.322 61.300 -0.047 0.000 1.078 495 I CB 2.163 40.121 38.000 -0.070 0.000 1.249 495 I HN -0.011 nan 8.210 nan 0.000 0.429 496 V N 4.739 124.554 119.914 -0.166 0.000 2.357 496 V HA 0.443 4.561 4.120 -0.003 0.000 0.284 496 V C 0.056 176.102 176.094 -0.080 0.000 1.018 496 V CA -0.325 61.862 62.300 -0.189 0.000 0.841 496 V CB 1.632 33.184 31.823 -0.452 0.000 0.991 496 V HN 0.810 nan 8.190 nan 0.000 0.437 497 T N 1.656 116.182 114.554 -0.046 0.000 2.930 497 T HA 0.468 4.816 4.350 -0.003 0.000 0.290 497 T C 0.088 174.716 174.700 -0.120 0.000 1.052 497 T CA -0.403 61.691 62.100 -0.009 0.000 1.017 497 T CB 1.739 70.645 68.868 0.064 0.000 1.137 497 T HN 0.861 nan 8.240 nan 0.000 0.511 498 D N 0.476 120.807 120.400 -0.115 0.000 2.440 498 D HA 0.202 4.840 4.640 -0.003 0.000 0.216 498 D C 0.227 176.625 176.300 0.163 0.000 1.150 498 D CA -0.247 53.575 54.000 -0.297 0.000 0.832 498 D CB 0.174 40.807 40.800 -0.278 0.000 0.992 498 D HN 0.234 nan 8.370 nan 0.000 0.502 499 S N 0.613 116.488 115.700 0.292 0.000 2.434 499 S HA 0.134 4.602 4.470 -0.003 0.000 0.318 499 S C 1.121 175.955 174.600 0.390 0.000 1.062 499 S CA -0.576 57.834 58.200 0.350 0.000 1.116 499 S CB 1.075 64.426 63.200 0.252 0.000 0.977 499 S HN 0.215 nan 8.310 nan 0.000 0.480 500 Q N 4.964 124.966 119.800 0.336 0.000 2.112 500 Q HA -0.246 4.092 4.340 -0.003 0.000 0.206 500 Q C 1.467 177.498 176.000 0.052 0.000 0.987 500 Q CA 2.423 58.214 55.803 -0.019 0.000 0.858 500 Q CB -0.534 28.106 28.738 -0.164 0.000 0.905 500 Q HN 0.943 nan 8.270 nan 0.000 0.420 501 Y N 0.248 120.564 120.300 0.026 0.000 2.053 501 Y HA -0.307 4.241 4.550 -0.003 0.000 0.277 501 Y C 2.162 178.078 175.900 0.027 0.000 1.159 501 Y CA 2.338 60.454 58.100 0.026 0.000 1.125 501 Y CB -0.981 37.508 38.460 0.048 0.000 0.969 501 Y HN 0.237 nan 8.280 nan 0.000 0.492 502 A N 0.050 122.848 122.820 -0.037 0.000 1.902 502 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 502 A C 2.241 179.752 177.584 -0.122 0.000 1.181 502 A CA 1.769 53.714 52.037 -0.154 0.000 0.623 502 A CB -1.289 17.739 19.000 0.047 0.000 0.818 502 A HN 0.592 nan 8.150 nan 0.000 0.443 503 L N 0.090 121.297 121.223 -0.026 0.000 2.046 503 L HA -0.025 4.313 4.340 -0.003 0.000 0.208 503 L C 2.432 179.267 176.870 -0.058 0.000 1.077 503 L CA 2.305 57.131 54.840 -0.023 0.000 0.747 503 L CB -1.030 41.035 42.059 0.009 0.000 0.896 503 L HN 0.309 nan 8.230 nan 0.000 0.432 504 G N -0.259 108.482 108.800 -0.098 0.000 2.440 504 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.218 504 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.218 504 G C 1.624 176.532 174.900 0.014 0.000 1.154 504 G CA 1.322 46.381 45.100 -0.068 0.000 0.767 504 G HN 0.482 nan 8.290 nan 0.000 0.552 505 I N 0.682 121.178 120.570 -0.123 0.000 2.202 505 I HA -0.105 4.063 4.170 -0.003 0.000 0.242 505 I C 2.480 178.580 176.117 -0.028 0.000 1.091 505 I CA 0.525 61.736 61.300 -0.147 0.000 1.368 505 I CB -0.118 37.595 38.000 -0.478 0.000 1.058 505 I HN 0.067 nan 8.210 nan 0.000 0.410 506 I N 0.281 120.832 120.570 -0.032 0.000 2.315 506 I HA -0.254 3.914 4.170 -0.003 0.000 0.248 506 I C 2.452 178.658 176.117 0.150 0.000 1.117 506 I CA 1.466 62.797 61.300 0.053 0.000 1.404 506 I CB -1.322 36.683 38.000 0.009 0.000 1.071 506 I HN 0.330 nan 8.210 nan 0.000 0.419 507 Q N 0.639 120.517 119.800 0.131 0.000 2.364 507 Q HA -0.020 4.319 4.340 -0.003 0.000 0.207 507 Q C 1.984 178.149 176.000 0.275 0.000 0.970 507 Q CA 1.241 57.151 55.803 0.179 0.000 0.888 507 Q CB 0.017 28.842 28.738 0.145 0.000 0.951 507 Q HN 0.511 nan 8.270 nan 0.000 0.469 508 A N -0.426 122.587 122.820 0.321 0.000 2.251 508 A HA -0.007 4.311 4.320 -0.003 0.000 0.209 508 A C 0.134 177.902 177.584 0.307 0.000 1.187 508 A CA 0.303 52.565 52.037 0.375 0.000 0.823 508 A CB 0.086 19.343 19.000 0.428 0.000 0.846 508 A HN 0.476 nan 8.150 nan 0.000 0.486 509 Q N -1.862 118.087 119.800 0.247 0.000 2.481 509 Q HA -0.120 4.219 4.340 -0.003 0.000 0.283 509 Q C -2.309 173.752 176.000 0.102 0.000 1.292 509 Q CA 0.260 56.132 55.803 0.113 0.000 0.819 509 Q CB -2.104 26.625 28.738 -0.014 0.000 1.202 509 Q HN 0.464 nan 8.270 nan 0.000 0.446 510 P HA -0.070 nan 4.420 nan 0.000 0.266 510 P C 0.192 177.613 177.300 0.202 0.000 1.193 510 P CA 0.667 63.871 63.100 0.174 0.000 0.770 510 P CB 0.422 32.225 31.700 0.173 0.000 0.836 511 D N 0.225 120.699 120.400 0.123 0.000 2.500 511 D HA 0.041 4.680 4.640 -0.003 0.000 0.217 511 D C -0.070 176.242 176.300 0.019 0.000 1.159 511 D CA 0.067 54.127 54.000 0.100 0.000 0.828 511 D CB 0.091 40.956 40.800 0.110 0.000 1.039 511 D HN 0.508 nan 8.370 nan 0.000 0.512 512 Q N -1.393 118.438 119.800 0.050 0.000 2.386 512 Q HA 0.598 4.936 4.340 -0.003 0.000 0.274 512 Q C -1.697 174.348 176.000 0.074 0.000 1.011 512 Q CA -0.877 54.944 55.803 0.030 0.000 0.867 512 Q CB 1.839 30.584 28.738 0.013 0.000 1.409 512 Q HN -0.067 nan 8.270 nan 0.000 0.395 513 S N 0.403 116.142 115.700 0.066 0.000 2.579 513 S HA 0.284 4.752 4.470 -0.003 0.000 0.272 513 S C -0.326 174.309 174.600 0.057 0.000 1.141 513 S CA -0.455 57.815 58.200 0.117 0.000 0.843 513 S CB 2.000 65.321 63.200 0.202 0.000 1.122 513 S HN 0.731 nan 8.310 nan 0.000 0.468 514 E N 0.861 121.086 120.200 0.041 0.000 2.482 514 E HA 0.074 4.422 4.350 -0.003 0.000 0.196 514 E C 0.115 176.737 176.600 0.036 0.000 1.047 514 E CA 0.138 56.547 56.400 0.015 0.000 0.869 514 E CB 0.354 30.043 29.700 -0.017 0.000 0.836 514 E HN 0.345 nan 8.360 nan 0.000 0.520 515 S N 0.282 116.029 115.700 0.078 0.000 2.508 515 S HA 0.080 4.548 4.470 -0.003 0.000 0.284 515 S C 0.792 175.401 174.600 0.015 0.000 1.192 515 S CA -0.573 57.667 58.200 0.068 0.000 1.070 515 S CB 1.583 64.860 63.200 0.128 0.000 1.004 515 S HN 0.039 nan 8.310 nan 0.000 0.493 516 E N 4.008 124.202 120.200 -0.011 0.000 2.028 516 E HA -0.075 4.274 4.350 -0.003 0.000 0.191 516 E C 1.778 178.313 176.600 -0.109 0.000 0.988 516 E CA 1.471 57.841 56.400 -0.050 0.000 0.799 516 E CB -0.373 29.301 29.700 -0.043 0.000 0.755 516 E HN 0.783 nan 8.360 nan 0.000 0.447 517 L N -0.164 120.992 121.223 -0.112 0.000 1.976 517 L HA -0.290 4.049 4.340 -0.003 0.000 0.223 517 L C 2.357 179.099 176.870 -0.214 0.000 1.081 517 L CA 1.886 56.606 54.840 -0.200 0.000 0.784 517 L CB -0.544 41.459 42.059 -0.094 0.000 0.896 517 L HN 0.159 nan 8.230 nan 0.000 0.438 518 V N -0.303 119.550 119.914 -0.102 0.000 2.380 518 V HA -0.352 3.766 4.120 -0.003 0.000 0.251 518 V C 2.069 178.109 176.094 -0.090 0.000 1.063 518 V CA 2.265 64.510 62.300 -0.091 0.000 1.055 518 V CB -0.869 30.931 31.823 -0.037 0.000 0.657 518 V HN 0.528 nan 8.190 nan 0.000 0.455 519 N N -0.623 118.029 118.700 -0.080 0.000 2.331 519 N HA -0.161 4.577 4.740 -0.003 0.000 0.180 519 N C 1.949 177.385 175.510 -0.123 0.000 1.019 519 N CA 0.947 53.951 53.050 -0.077 0.000 0.881 519 N CB 0.017 38.468 38.487 -0.059 0.000 0.972 519 N HN 0.633 nan 8.380 nan 0.000 0.435 520 Q N 0.568 120.236 119.800 -0.220 0.000 2.096 520 Q HA 0.018 4.356 4.340 -0.003 0.000 0.197 520 Q C 2.075 177.939 176.000 -0.226 0.000 0.964 520 Q CA 0.672 56.298 55.803 -0.295 0.000 0.838 520 Q CB 0.133 28.476 28.738 -0.659 0.000 0.906 520 Q HN 0.379 nan 8.270 nan 0.000 0.444 521 I N 0.781 121.192 120.570 -0.266 0.000 2.208 521 I HA -0.321 3.848 4.170 -0.003 0.000 0.245 521 I C 2.168 178.226 176.117 -0.099 0.000 1.097 521 I CA 1.282 62.531 61.300 -0.084 0.000 1.363 521 I CB -0.243 37.701 38.000 -0.093 0.000 1.051 521 I HN 0.231 nan 8.210 nan 0.000 0.413 522 I N 0.860 121.366 120.570 -0.106 0.000 2.202 522 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 522 I C 2.654 178.712 176.117 -0.098 0.000 1.091 522 I CA 1.728 62.965 61.300 -0.106 0.000 1.368 522 I CB -0.479 37.518 38.000 -0.005 0.000 1.058 522 I HN 0.362 nan 8.210 nan 0.000 0.410 523 E N 0.622 120.785 120.200 -0.061 0.000 2.204 523 E HA -0.258 4.090 4.350 -0.003 0.000 0.195 523 E C 1.984 178.571 176.600 -0.022 0.000 0.990 523 E CA 0.869 57.247 56.400 -0.037 0.000 0.821 523 E CB -0.227 29.456 29.700 -0.028 0.000 0.750 523 E HN 0.495 nan 8.360 nan 0.000 0.477 524 Q N 0.789 120.580 119.800 -0.015 0.000 2.049 524 Q HA -0.022 4.317 4.340 -0.003 0.000 0.198 524 Q C 2.495 178.440 176.000 -0.092 0.000 0.971 524 Q CA 0.999 56.791 55.803 -0.018 0.000 0.833 524 Q CB -0.169 28.593 28.738 0.039 0.000 0.896 524 Q HN 0.432 nan 8.270 nan 0.000 0.434 525 L N 0.321 121.425 121.223 -0.198 0.000 2.131 525 L HA -0.167 4.172 4.340 -0.003 0.000 0.210 525 L C 2.326 179.062 176.870 -0.223 0.000 1.092 525 L CA 0.756 55.387 54.840 -0.348 0.000 0.759 525 L CB -0.376 41.187 42.059 -0.828 0.000 0.903 525 L HN 0.182 nan 8.230 nan 0.000 0.435 526 I N -0.806 119.705 120.570 -0.099 0.000 2.286 526 I HA -0.221 3.948 4.170 -0.003 0.000 0.245 526 I C 2.526 178.688 176.117 0.075 0.000 1.104 526 I CA 0.844 62.202 61.300 0.096 0.000 1.397 526 I CB -0.306 37.786 38.000 0.153 0.000 1.072 526 I HN 0.164 nan 8.210 nan 0.000 0.417 527 K N 1.201 121.617 120.400 0.027 0.000 2.103 527 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 527 K C 0.904 177.515 176.600 0.019 0.000 1.048 527 K CA 0.972 57.274 56.287 0.024 0.000 0.930 527 K CB -0.264 32.239 32.500 0.004 0.000 0.716 527 K HN 0.219 nan 8.250 nan 0.000 0.444 528 K N 0.850 121.249 120.400 -0.001 0.000 2.234 528 K HA -0.049 4.269 4.320 -0.003 0.000 0.251 528 K C 1.280 177.896 176.600 0.026 0.000 1.011 528 K CA 0.267 56.552 56.287 -0.003 0.000 0.889 528 K CB 0.511 32.994 32.500 -0.030 0.000 1.011 528 K HN -0.044 nan 8.250 nan 0.000 0.505 529 E N 0.482 120.696 120.200 0.023 0.000 2.201 529 E HA 0.065 4.414 4.350 -0.003 0.000 0.193 529 E C -0.556 176.071 176.600 0.044 0.000 0.957 529 E CA 0.989 57.410 56.400 0.035 0.000 0.858 529 E CB 0.566 30.282 29.700 0.026 0.000 0.816 529 E HN 0.295 nan 8.360 nan 0.000 0.475 530 K N -0.186 120.236 120.400 0.037 0.000 2.565 530 K HA 0.435 4.753 4.320 -0.003 0.000 0.251 530 K C -1.760 174.867 176.600 0.046 0.000 0.956 530 K CA -0.560 55.758 56.287 0.051 0.000 0.809 530 K CB 2.868 35.395 32.500 0.046 0.000 1.267 530 K HN -0.211 nan 8.250 nan 0.000 0.438 531 V N 2.921 122.876 119.914 0.069 0.000 2.686 531 V HA 0.371 4.489 4.120 -0.003 0.000 0.306 531 V C -1.527 174.644 176.094 0.129 0.000 1.065 531 V CA -0.935 61.400 62.300 0.058 0.000 0.894 531 V CB 1.694 33.516 31.823 -0.002 0.000 1.004 531 V HN 0.739 nan 8.190 nan 0.000 0.424 532 Y N 5.007 125.304 120.300 -0.005 0.000 2.350 532 Y HA 0.695 5.243 4.550 -0.003 0.000 0.338 532 Y C -1.055 174.843 175.900 -0.003 0.000 0.961 532 Y CA -0.823 57.280 58.100 0.005 0.000 1.100 532 Y CB 1.581 40.042 38.460 0.002 0.000 1.179 532 Y HN 0.569 nan 8.280 nan 0.000 0.454 533 L N 6.423 127.303 121.223 -0.571 0.000 2.305 533 L HA 0.812 5.151 4.340 -0.003 0.000 0.284 533 L C -0.659 175.874 176.870 -0.562 0.000 1.013 533 L CA -0.633 53.970 54.840 -0.396 0.000 0.819 533 L CB 1.041 42.980 42.059 -0.199 0.000 1.227 533 L HN 0.890 nan 8.230 nan 0.000 0.417 534 A N 4.220 126.858 122.820 -0.303 0.000 2.354 534 A HA 0.605 4.923 4.320 -0.003 0.000 0.321 534 A C -1.873 175.737 177.584 0.044 0.000 1.125 534 A CA -0.499 51.466 52.037 -0.121 0.000 0.799 534 A CB 1.404 20.414 19.000 0.018 0.000 1.293 534 A HN 0.777 nan 8.150 nan 0.000 0.452 535 W N 1.637 122.895 121.300 -0.070 0.000 2.736 535 W HA 0.633 5.292 4.660 -0.003 0.000 0.335 535 W C -1.641 174.876 176.519 -0.003 0.000 1.059 535 W CA -0.416 56.907 57.345 -0.036 0.000 1.226 535 W CB 1.718 31.153 29.460 -0.042 0.000 1.416 535 W HN 0.553 nan 8.180 nan 0.000 0.505 536 V N 6.279 125.605 119.914 -0.980 0.000 2.876 536 V HA 0.472 4.590 4.120 -0.003 0.000 0.312 536 V C -2.148 172.887 176.094 -1.764 0.000 1.085 536 V CA -2.372 59.333 62.300 -0.992 0.000 0.945 536 V CB 2.267 33.843 31.823 -0.412 0.000 1.017 536 V HN 0.421 nan 8.190 nan 0.000 0.428 537 P HA 0.237 nan 4.420 nan 0.000 0.271 537 P C -0.512 176.567 177.300 -0.368 0.000 1.220 537 P CA 0.127 62.831 63.100 -0.660 0.000 0.768 537 P CB 0.479 32.082 31.700 -0.161 0.000 0.848 538 A N 3.283 125.969 122.820 -0.222 0.000 2.445 538 A HA 0.163 4.482 4.320 -0.003 0.000 0.242 538 A C 0.229 177.770 177.584 -0.072 0.000 1.075 538 A CA 0.104 52.014 52.037 -0.210 0.000 0.777 538 A CB -0.995 17.910 19.000 -0.158 0.000 1.013 538 A HN 0.834 nan 8.150 nan 0.000 0.493 539 H N -0.602 118.441 119.070 -0.046 0.000 2.936 539 H HA -0.104 4.450 4.556 -0.003 0.000 0.276 539 H C 0.558 175.870 175.328 -0.027 0.000 1.216 539 H CA 1.096 57.128 56.048 -0.027 0.000 1.132 539 H CB -0.785 28.971 29.762 -0.009 0.000 1.303 539 H HN 0.595 nan 8.280 nan 0.000 0.370 540 K N -0.013 120.403 120.400 0.027 0.000 2.358 540 K HA 0.256 4.574 4.320 -0.003 0.000 0.200 540 K C 1.476 178.073 176.600 -0.005 0.000 1.030 540 K CA 0.798 57.093 56.287 0.014 0.000 1.097 540 K CB 1.030 33.525 32.500 -0.010 0.000 0.862 540 K HN 0.557 nan 8.250 nan 0.000 0.534 541 G N 2.102 110.893 108.800 -0.016 0.000 2.160 541 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.244 541 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.244 541 G C 0.122 174.995 174.900 -0.045 0.000 1.022 541 G CA -0.273 44.811 45.100 -0.027 0.000 0.741 541 G HN 0.151 nan 8.290 nan 0.000 0.508 542 I N 1.208 121.744 120.570 -0.057 0.000 2.575 542 I HA 0.417 4.585 4.170 -0.003 0.000 0.285 542 I C 1.928 178.000 176.117 -0.076 0.000 1.085 542 I CA 1.004 62.272 61.300 -0.053 0.000 1.403 542 I CB -0.028 37.937 38.000 -0.058 0.000 1.409 542 I HN 0.678 nan 8.210 nan 0.000 0.557 543 G N 5.251 114.006 108.800 -0.074 0.000 2.561 543 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.451 543 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.451 543 G C 0.992 175.665 174.900 -0.379 0.000 1.381 543 G CA 0.532 45.533 45.100 -0.165 0.000 0.942 543 G HN 0.990 nan 8.290 nan 0.000 0.518 544 G N -0.211 108.008 108.800 -0.969 0.000 2.848 544 G HA2 0.042 4.000 3.960 -0.003 0.000 0.208 544 G HA3 0.042 4.000 3.960 -0.003 0.000 0.208 544 G C 1.360 176.005 174.900 -0.425 0.000 1.152 544 G CA 1.246 45.744 45.100 -1.003 0.000 0.789 544 G HN 0.818 nan 8.290 nan 0.000 0.531 545 N N 1.147 119.741 118.700 -0.177 0.000 2.166 545 N HA -0.144 4.594 4.740 -0.003 0.000 0.186 545 N C 1.961 177.419 175.510 -0.086 0.000 1.019 545 N CA 1.710 54.744 53.050 -0.027 0.000 0.856 545 N CB -0.193 38.269 38.487 -0.042 0.000 0.993 545 N HN 0.479 nan 8.380 nan 0.000 0.426 546 E N -0.316 119.818 120.200 -0.110 0.000 2.110 546 E HA -0.221 4.128 4.350 -0.003 0.000 0.193 546 E C 1.839 178.395 176.600 -0.074 0.000 0.988 546 E CA 1.137 57.485 56.400 -0.086 0.000 0.804 546 E CB -0.075 29.580 29.700 -0.075 0.000 0.745 546 E HN 0.376 nan 8.360 nan 0.000 0.458 547 Q N -0.088 119.655 119.800 -0.096 0.000 2.079 547 Q HA -0.081 4.257 4.340 -0.003 0.000 0.200 547 Q C 2.159 178.131 176.000 -0.046 0.000 0.974 547 Q CA 1.493 57.250 55.803 -0.076 0.000 0.840 547 Q CB -0.231 28.445 28.738 -0.104 0.000 0.898 547 Q HN 0.282 nan 8.270 nan 0.000 0.430 548 V N 0.426 120.323 119.914 -0.028 0.000 2.951 548 V HA -0.143 3.975 4.120 -0.003 0.000 0.255 548 V C 1.594 177.684 176.094 -0.006 0.000 1.088 548 V CA 1.524 63.827 62.300 0.004 0.000 1.109 548 V CB -0.101 31.762 31.823 0.067 0.000 0.724 548 V HN 0.407 nan 8.190 nan 0.000 0.471 549 D N 0.034 120.417 120.400 -0.028 0.000 2.144 549 D HA -0.209 4.430 4.640 -0.003 0.000 0.200 549 D C 2.113 178.406 176.300 -0.012 0.000 0.978 549 D CA 1.374 55.350 54.000 -0.040 0.000 0.833 549 D CB 0.133 40.876 40.800 -0.095 0.000 0.961 549 D HN 0.506 nan 8.370 nan 0.000 0.470 550 K N -0.109 120.282 120.400 -0.014 0.000 2.167 550 K HA -0.033 4.285 4.320 -0.003 0.000 0.203 550 K C 2.054 178.650 176.600 -0.008 0.000 1.052 550 K CA 0.104 56.388 56.287 -0.006 0.000 0.956 550 K CB 0.147 32.638 32.500 -0.014 0.000 0.735 550 K HN 0.071 nan 8.250 nan 0.000 0.451 551 L N 1.384 122.598 121.223 -0.015 0.000 2.313 551 L HA 0.027 4.365 4.340 -0.003 0.000 0.214 551 L C 0.457 177.319 176.870 -0.013 0.000 1.119 551 L CA 0.933 55.761 54.840 -0.020 0.000 0.809 551 L CB 0.174 42.213 42.059 -0.034 0.000 0.933 551 L HN 0.023 nan 8.230 nan 0.000 0.449 552 V N -0.837 119.075 119.914 -0.003 0.000 2.304 552 V HA 0.673 4.791 4.120 -0.003 0.000 0.269 552 V C -0.041 176.062 176.094 0.014 0.000 1.036 552 V CA -0.061 62.243 62.300 0.006 0.000 0.840 552 V CB 0.238 32.069 31.823 0.013 0.000 1.036 552 V HN 0.411 nan 8.190 nan 0.000 0.466 553 S N 0.000 115.707 115.700 0.012 0.000 2.498 553 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 553 S CA 0.000 58.210 58.200 0.016 0.000 1.107 553 S CB 0.000 63.212 63.200 0.020 0.000 0.593 553 S HN 0.000 nan 8.310 nan 0.000 0.517