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 1hnv_1_B 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 FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 I N 0.411 120.991 120.570 0.017 0.000 2.462 2 I HA -0.205 3.965 4.170 -0.000 0.000 0.259 2 I C 0.917 177.049 176.117 0.025 0.000 1.156 2 I CA 1.879 63.191 61.300 0.020 0.000 1.417 2 I CB -0.507 37.502 38.000 0.015 0.000 1.088 2 I HN 0.326 nan 8.210 nan 0.000 0.442 3 S N 1.665 117.382 115.700 0.028 0.000 2.434 3 S HA 0.551 5.021 4.470 -0.000 0.000 0.318 3 S C -1.535 173.090 174.600 0.041 0.000 1.062 3 S CA -1.089 57.130 58.200 0.032 0.000 1.116 3 S CB 0.920 64.137 63.200 0.029 0.000 0.977 3 S HN 0.120 nan 8.310 nan 0.000 0.480 4 P HA 0.658 nan 4.420 nan 0.000 0.330 4 P C -0.265 177.069 177.300 0.057 0.000 1.274 4 P CA -1.004 62.130 63.100 0.056 0.000 0.802 4 P CB 0.925 32.661 31.700 0.060 0.000 1.384 5 I N -1.130 119.480 120.570 0.067 0.000 3.660 5 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 5 I C 0.853 177.008 176.117 0.063 0.000 1.266 5 I CA -1.003 60.336 61.300 0.065 0.000 0.987 5 I CB 0.866 38.912 38.000 0.078 0.000 1.417 5 I HN 0.497 nan 8.210 nan 0.000 0.590 6 E N -0.133 120.103 120.200 0.059 0.000 2.280 6 E HA 0.362 4.712 4.350 -0.000 0.000 0.261 6 E C -0.798 175.847 176.600 0.076 0.000 1.088 6 E CA -0.705 55.730 56.400 0.059 0.000 0.915 6 E CB 1.030 30.758 29.700 0.047 0.000 1.141 6 E HN 0.567 nan 8.360 nan 0.000 0.433 7 T N -0.663 113.940 114.554 0.081 0.000 2.770 7 T HA 0.372 4.722 4.350 -0.000 0.000 0.297 7 T C -0.159 174.607 174.700 0.110 0.000 0.997 7 T CA -0.999 61.162 62.100 0.102 0.000 0.949 7 T CB 0.497 69.428 68.868 0.106 0.000 0.941 7 T HN 0.332 nan 8.240 nan 0.000 0.457 8 V N 7.315 127.308 119.914 0.131 0.000 2.485 8 V HA 0.219 4.339 4.120 -0.000 0.000 0.287 8 V C -1.509 174.708 176.094 0.205 0.000 1.022 8 V CA -1.284 61.112 62.300 0.159 0.000 1.067 8 V CB -0.044 31.904 31.823 0.209 0.000 0.967 8 V HN 0.805 nan 8.190 nan 0.000 0.479 9 P HA 0.210 nan 4.420 nan 0.000 0.274 9 P C -0.474 176.988 177.300 0.270 0.000 1.291 9 P CA 0.071 63.280 63.100 0.182 0.000 0.815 9 P CB 0.901 32.688 31.700 0.146 0.000 0.897 10 V N 4.058 124.021 119.914 0.082 0.000 2.863 10 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 10 V C 0.428 176.424 176.094 -0.164 0.000 1.061 10 V CA -0.190 61.981 62.300 -0.215 0.000 1.024 10 V CB 1.196 32.376 31.823 -1.071 0.000 1.049 10 V HN 0.492 nan 8.190 nan 0.000 0.471 11 K N 1.577 121.889 120.400 -0.147 0.000 2.557 11 K HA 0.462 4.782 4.320 -0.000 0.000 0.261 11 K C -1.448 175.191 176.600 0.064 0.000 0.932 11 K CA -0.499 55.829 56.287 0.068 0.000 0.829 11 K CB 1.515 34.122 32.500 0.178 0.000 1.358 11 K HN 0.593 nan 8.250 nan 0.000 0.430 12 L N 3.105 124.390 121.223 0.104 0.000 2.455 12 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 12 L C 0.328 177.247 176.870 0.081 0.000 1.174 12 L CA 0.137 54.995 54.840 0.030 0.000 0.869 12 L CB 0.445 42.436 42.059 -0.113 0.000 1.130 12 L HN 0.855 nan 8.230 nan 0.000 0.474 13 K N 6.995 127.457 120.400 0.102 0.000 2.466 13 K HA 0.118 4.438 4.320 -0.000 0.000 0.278 13 K C -2.176 174.451 176.600 0.045 0.000 1.048 13 K CA -1.097 55.260 56.287 0.115 0.000 1.088 13 K CB -1.224 31.348 32.500 0.120 0.000 0.884 13 K HN 0.454 nan 8.250 nan 0.000 0.478 14 P HA -0.011 nan 4.420 nan 0.000 0.263 14 P C 0.833 178.131 177.300 -0.003 0.000 1.168 14 P CA 1.666 64.776 63.100 0.016 0.000 0.759 14 P CB 0.348 32.049 31.700 0.001 0.000 0.782 15 G N 1.751 110.556 108.800 0.009 0.000 2.149 15 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.235 15 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.235 15 G C -0.111 174.793 174.900 0.007 0.000 1.018 15 G CA -0.306 44.797 45.100 0.006 0.000 0.728 15 G HN 0.499 nan 8.290 nan 0.000 0.508 16 M N 0.052 119.657 119.600 0.007 0.000 2.421 16 M HA 0.386 4.866 4.480 -0.000 0.000 0.287 16 M C -1.033 175.255 176.300 -0.020 0.000 1.183 16 M CA -0.718 54.578 55.300 -0.008 0.000 0.916 16 M CB 2.122 34.709 32.600 -0.021 0.000 1.701 16 M HN 0.207 nan 8.290 nan 0.000 0.470 17 D N 0.506 120.896 120.400 -0.016 0.000 2.442 17 D HA 0.627 5.267 4.640 -0.000 0.000 0.254 17 D C -0.164 176.050 176.300 -0.144 0.000 1.069 17 D CA -0.036 53.972 54.000 0.013 0.000 1.017 17 D CB 2.518 43.389 40.800 0.118 0.000 1.172 17 D HN 0.775 nan 8.370 nan 0.000 0.561 18 G N 0.698 109.356 108.800 -0.237 0.000 2.569 18 G HA2 0.309 4.269 3.960 -0.000 0.000 0.249 18 G HA3 0.309 4.269 3.960 -0.000 0.000 0.249 18 G C -2.278 172.403 174.900 -0.365 0.000 1.216 18 G CA -0.743 43.882 45.100 -0.793 0.000 0.845 18 G HN 0.339 nan 8.290 nan 0.000 0.568 19 P HA 0.236 nan 4.420 nan 0.000 0.269 19 P C -0.734 176.632 177.300 0.110 0.000 1.215 19 P CA -0.130 62.940 63.100 -0.051 0.000 0.780 19 P CB 1.257 32.919 31.700 -0.063 0.000 0.898 20 K N 0.735 121.196 120.400 0.102 0.000 2.860 20 K HA 0.210 4.530 4.320 -0.000 0.000 0.204 20 K C -0.578 176.047 176.600 0.041 0.000 1.127 20 K CA -0.229 56.119 56.287 0.102 0.000 1.050 20 K CB 0.248 32.808 32.500 0.100 0.000 0.745 20 K HN 0.140 nan 8.250 nan 0.000 0.459 21 V N 2.067 122.001 119.914 0.034 0.000 2.599 21 V HA -0.029 4.090 4.120 -0.000 0.000 0.300 21 V C 0.665 176.740 176.094 -0.031 0.000 1.034 21 V CA 0.064 62.377 62.300 0.022 0.000 1.115 21 V CB 0.285 32.142 31.823 0.056 0.000 0.934 21 V HN 0.233 nan 8.190 nan 0.000 0.485 22 K N 3.170 123.512 120.400 -0.097 0.000 2.270 22 K HA 0.232 4.552 4.320 -0.000 0.000 0.276 22 K C 0.052 176.479 176.600 -0.289 0.000 1.023 22 K CA -0.505 55.666 56.287 -0.194 0.000 0.955 22 K CB 0.741 33.086 32.500 -0.259 0.000 0.975 22 K HN 0.669 nan 8.250 nan 0.000 0.471 23 Q N 2.693 122.356 119.800 -0.229 0.000 2.323 23 Q HA 0.027 4.367 4.340 -0.000 0.000 0.257 23 Q C -1.390 174.477 176.000 -0.221 0.000 1.022 23 Q CA -0.062 55.627 55.803 -0.190 0.000 0.919 23 Q CB 0.274 28.942 28.738 -0.116 0.000 1.220 23 Q HN 0.304 nan 8.270 nan 0.000 0.427 24 W N 7.411 128.739 121.300 0.046 0.000 2.417 24 W HA 0.146 4.806 4.660 -0.000 0.000 0.332 24 W C -1.607 174.942 176.519 0.050 0.000 1.413 24 W CA -1.322 56.090 57.345 0.112 0.000 1.299 24 W CB 0.169 29.803 29.460 0.289 0.000 1.304 24 W HN 0.570 nan 8.180 nan 0.000 0.565 25 P HA 0.032 nan 4.420 nan 0.000 0.265 25 P C -0.744 176.632 177.300 0.127 0.000 1.193 25 P CA 0.520 63.681 63.100 0.101 0.000 0.765 25 P CB 0.875 32.619 31.700 0.073 0.000 0.823 26 L N 1.294 122.544 121.223 0.044 0.000 2.319 26 L HA 0.499 4.839 4.340 -0.000 0.000 0.267 26 L C 1.313 178.149 176.870 -0.057 0.000 1.011 26 L CA -0.942 53.899 54.840 0.001 0.000 0.818 26 L CB 1.510 43.558 42.059 -0.019 0.000 1.316 26 L HN 0.307 nan 8.230 nan 0.000 0.432 27 T N -1.194 113.301 114.554 -0.099 0.000 2.748 27 T HA -0.023 4.327 4.350 -0.000 0.000 0.304 27 T C 1.045 175.674 174.700 -0.117 0.000 1.041 27 T CA 0.239 62.273 62.100 -0.109 0.000 1.033 27 T CB 0.790 69.578 68.868 -0.132 0.000 0.995 27 T HN 0.824 nan 8.240 nan 0.000 0.536 28 E N 0.819 120.956 120.200 -0.104 0.000 2.031 28 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 28 E C 1.899 178.399 176.600 -0.167 0.000 0.994 28 E CA 1.661 57.992 56.400 -0.114 0.000 0.800 28 E CB -0.243 29.406 29.700 -0.085 0.000 0.752 28 E HN 0.882 nan 8.360 nan 0.000 0.447 29 E N 0.423 120.528 120.200 -0.157 0.000 2.149 29 E HA -0.321 4.029 4.350 -0.000 0.000 0.215 29 E C 1.961 178.278 176.600 -0.471 0.000 1.055 29 E CA 2.279 58.551 56.400 -0.214 0.000 0.870 29 E CB 0.003 29.646 29.700 -0.095 0.000 0.764 29 E HN 0.207 nan 8.360 nan 0.000 0.463 30 K N -0.205 119.919 120.400 -0.460 0.000 2.103 30 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 30 K C 2.318 178.669 176.600 -0.415 0.000 1.052 30 K CA 1.226 57.150 56.287 -0.605 0.000 0.945 30 K CB -0.133 32.163 32.500 -0.339 0.000 0.722 30 K HN 0.244 nan 8.250 nan 0.000 0.443 31 I N 1.752 122.165 120.570 -0.262 0.000 2.118 31 I HA -0.363 3.807 4.170 -0.000 0.000 0.241 31 I C 2.250 178.245 176.117 -0.204 0.000 1.070 31 I CA 1.592 62.781 61.300 -0.186 0.000 1.327 31 I CB -0.327 37.591 38.000 -0.137 0.000 1.034 31 I HN 0.138 nan 8.210 nan 0.000 0.405 32 K N 0.901 121.161 120.400 -0.233 0.000 1.991 32 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 32 K C 2.299 178.735 176.600 -0.274 0.000 1.049 32 K CA 1.672 57.831 56.287 -0.213 0.000 0.932 32 K CB -0.427 31.956 32.500 -0.196 0.000 0.717 32 K HN 0.332 nan 8.250 nan 0.000 0.441 33 A N 1.284 123.807 122.820 -0.495 0.000 1.986 33 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 33 A C 2.090 179.502 177.584 -0.286 0.000 1.171 33 A CA 1.502 53.191 52.037 -0.581 0.000 0.640 33 A CB -0.683 17.444 19.000 -1.455 0.000 0.811 33 A HN 0.202 nan 8.150 nan 0.000 0.451 34 L N -0.337 120.744 121.223 -0.237 0.000 2.131 34 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 34 L C 2.638 179.492 176.870 -0.027 0.000 1.087 34 L CA 1.169 55.950 54.840 -0.097 0.000 0.767 34 L CB -0.527 41.488 42.059 -0.072 0.000 0.917 34 L HN 0.433 nan 8.230 nan 0.000 0.441 35 V N -3.066 116.818 119.914 -0.050 0.000 2.515 35 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 35 V C 2.052 178.145 176.094 -0.001 0.000 1.058 35 V CA 1.229 63.528 62.300 -0.002 0.000 1.064 35 V CB -0.545 31.258 31.823 -0.033 0.000 0.675 35 V HN 0.406 nan 8.190 nan 0.000 0.461 36 E N 0.855 121.032 120.200 -0.039 0.000 1.996 36 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 36 E C 2.251 178.841 176.600 -0.017 0.000 1.002 36 E CA 1.882 58.266 56.400 -0.027 0.000 0.840 36 E CB -0.353 29.327 29.700 -0.033 0.000 0.786 36 E HN 0.587 nan 8.360 nan 0.000 0.469 37 I N 1.245 121.806 120.570 -0.016 0.000 2.132 37 I HA -0.450 3.720 4.170 -0.000 0.000 0.238 37 I C 2.855 178.943 176.117 -0.049 0.000 1.012 37 I CA 1.377 62.666 61.300 -0.018 0.000 1.288 37 I CB -0.547 37.453 38.000 0.001 0.000 0.997 37 I HN 0.299 nan 8.210 nan 0.000 0.402 38 C N 0.373 119.664 119.300 -0.014 0.000 2.401 38 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 38 C C 3.035 177.962 174.990 -0.105 0.000 1.233 38 C CA 1.974 60.971 59.018 -0.034 0.000 1.753 38 C CB -1.231 26.672 27.740 0.271 0.000 2.029 38 C HN 0.593 nan 8.230 nan 0.000 0.478 39 T N -0.039 114.512 114.554 -0.005 0.000 2.777 39 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 39 T C 1.745 176.403 174.700 -0.070 0.000 1.040 39 T CA 1.109 63.203 62.100 -0.010 0.000 1.141 39 T CB -0.268 68.613 68.868 0.022 0.000 0.868 39 T HN 0.569 nan 8.240 nan 0.000 0.444 40 E N 1.306 121.461 120.200 -0.074 0.000 2.058 40 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 40 E C 2.290 178.805 176.600 -0.141 0.000 0.997 40 E CA 1.036 57.383 56.400 -0.087 0.000 0.801 40 E CB -0.352 29.303 29.700 -0.075 0.000 0.746 40 E HN 0.520 nan 8.360 nan 0.000 0.450 41 M N 0.190 119.672 119.600 -0.198 0.000 2.144 41 M HA -0.219 4.261 4.480 -0.000 0.000 0.260 41 M C 2.261 178.399 176.300 -0.269 0.000 1.067 41 M CA 1.474 56.602 55.300 -0.287 0.000 1.095 41 M CB -0.536 31.837 32.600 -0.378 0.000 1.365 41 M HN 0.114 nan 8.290 nan 0.000 0.406 42 E N 0.707 120.762 120.200 -0.241 0.000 2.152 42 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 42 E C 2.029 178.565 176.600 -0.106 0.000 0.983 42 E CA 0.959 57.252 56.400 -0.178 0.000 0.818 42 E CB 0.124 29.768 29.700 -0.092 0.000 0.758 42 E HN 0.409 nan 8.360 nan 0.000 0.467 43 K N 0.527 120.872 120.400 -0.091 0.000 2.155 43 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 43 K C 1.136 177.695 176.600 -0.068 0.000 1.052 43 K CA 1.208 57.456 56.287 -0.064 0.000 0.948 43 K CB 0.186 32.654 32.500 -0.052 0.000 0.728 43 K HN 0.057 nan 8.250 nan 0.000 0.448 44 E N -0.769 119.375 120.200 -0.093 0.000 2.444 44 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 44 E C 0.492 177.039 176.600 -0.088 0.000 1.041 44 E CA 0.263 56.610 56.400 -0.087 0.000 0.883 44 E CB 0.616 30.249 29.700 -0.111 0.000 1.024 44 E HN 0.565 nan 8.360 nan 0.000 0.470 45 G N 2.070 110.816 108.800 -0.091 0.000 2.205 45 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.269 45 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.269 45 G C 0.980 175.827 174.900 -0.087 0.000 0.977 45 G CA 1.171 46.226 45.100 -0.076 0.000 0.652 45 G HN 0.305 nan 8.290 nan 0.000 0.539 46 K N -0.221 120.092 120.400 -0.145 0.000 2.057 46 K HA 0.117 4.437 4.320 -0.000 0.000 0.207 46 K C 1.538 178.047 176.600 -0.152 0.000 1.049 46 K CA 1.535 57.730 56.287 -0.154 0.000 0.931 46 K CB -0.023 32.276 32.500 -0.335 0.000 0.714 46 K HN 0.839 nan 8.250 nan 0.000 0.440 47 I N -2.657 117.748 120.570 -0.274 0.000 2.608 47 I HA 0.386 4.556 4.170 -0.000 0.000 0.295 47 I C -1.150 174.805 176.117 -0.270 0.000 1.049 47 I CA -0.833 60.263 61.300 -0.340 0.000 1.063 47 I CB 2.584 40.210 38.000 -0.623 0.000 1.248 47 I HN -0.259 nan 8.210 nan 0.000 0.424 48 S N 3.828 119.442 115.700 -0.143 0.000 2.513 48 S HA 0.426 4.896 4.470 -0.000 0.000 0.299 48 S C -0.460 174.182 174.600 0.070 0.000 1.087 48 S CA -0.802 57.373 58.200 -0.042 0.000 1.012 48 S CB 1.852 65.038 63.200 -0.023 0.000 1.044 48 S HN 0.679 nan 8.310 nan 0.000 0.485 49 K N 1.544 122.023 120.400 0.132 0.000 2.494 49 K HA 0.228 4.548 4.320 -0.000 0.000 0.273 49 K C -0.414 176.170 176.600 -0.027 0.000 0.970 49 K CA 0.295 56.629 56.287 0.079 0.000 0.963 49 K CB 0.087 32.597 32.500 0.017 0.000 0.913 49 K HN 0.587 nan 8.250 nan 0.000 0.502 50 I N -0.990 119.523 120.570 -0.095 0.000 3.343 50 I HA 0.617 4.787 4.170 -0.000 0.000 0.315 50 I C 0.224 176.276 176.117 -0.109 0.000 1.153 50 I CA -1.261 59.981 61.300 -0.096 0.000 0.952 50 I CB 1.934 39.874 38.000 -0.100 0.000 1.287 50 I HN 0.564 nan 8.210 nan 0.000 0.472 51 G N -0.038 108.703 108.800 -0.097 0.000 2.820 51 G HA2 0.645 4.605 3.960 -0.000 0.000 0.291 51 G HA3 0.645 4.605 3.960 -0.000 0.000 0.291 51 G C -2.231 172.606 174.900 -0.106 0.000 1.323 51 G CA -1.370 43.672 45.100 -0.096 0.000 1.055 51 G HN 0.547 nan 8.290 nan 0.000 0.520 52 P HA 0.015 nan 4.420 nan 0.000 0.245 52 P C 1.011 178.245 177.300 -0.111 0.000 1.212 52 P CA 0.484 63.521 63.100 -0.105 0.000 0.774 52 P CB 0.437 32.082 31.700 -0.091 0.000 0.999 53 E N 0.436 120.573 120.200 -0.105 0.000 2.347 53 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 53 E C 0.194 176.706 176.600 -0.147 0.000 1.008 53 E CA 0.471 56.807 56.400 -0.108 0.000 0.852 53 E CB -0.606 29.043 29.700 -0.085 0.000 0.783 53 E HN 0.137 nan 8.360 nan 0.000 0.505 54 N N 1.892 120.495 118.700 -0.161 0.000 2.469 54 N HA 0.146 4.886 4.740 -0.000 0.000 0.253 54 N C -2.193 173.167 175.510 -0.250 0.000 0.970 54 N CA -2.281 50.639 53.050 -0.217 0.000 0.940 54 N CB 1.772 40.171 38.487 -0.147 0.000 1.128 54 N HN -0.153 nan 8.380 nan 0.000 0.503 55 P HA 0.204 nan 4.420 nan 0.000 0.276 55 P C -0.826 176.317 177.300 -0.262 0.000 1.585 55 P CA -0.090 62.819 63.100 -0.319 0.000 1.162 55 P CB 0.040 31.558 31.700 -0.305 0.000 1.556 56 Y N 0.667 120.947 120.300 -0.034 0.000 2.518 56 Y HA 0.654 5.204 4.550 -0.000 0.000 0.332 56 Y C 1.106 176.990 175.900 -0.026 0.000 1.276 56 Y CA -0.620 57.476 58.100 -0.006 0.000 1.418 56 Y CB 0.498 38.980 38.460 0.037 0.000 1.527 56 Y HN -0.060 nan 8.280 nan 0.000 0.549 57 N N -1.553 117.261 118.700 0.191 0.000 3.340 57 N HA 0.259 4.999 4.740 -0.000 0.000 0.234 57 N C -2.144 173.384 175.510 0.030 0.000 1.196 57 N CA -0.478 52.615 53.050 0.073 0.000 0.958 57 N CB 1.328 39.826 38.487 0.019 0.000 1.608 57 N HN 0.580 nan 8.380 nan 0.000 0.515 58 T N 2.560 117.105 114.554 -0.016 0.000 3.335 58 T HA 0.409 4.759 4.350 -0.000 0.000 0.321 58 T C -2.906 171.703 174.700 -0.152 0.000 0.960 58 T CA -0.521 61.514 62.100 -0.107 0.000 1.034 58 T CB 1.885 70.611 68.868 -0.236 0.000 1.040 58 T HN 0.323 nan 8.240 nan 0.000 0.454 59 P HA 0.063 nan 4.420 nan 0.000 0.268 59 P C -0.440 176.609 177.300 -0.418 0.000 1.171 59 P CA -0.100 62.877 63.100 -0.206 0.000 0.761 59 P CB 0.403 32.091 31.700 -0.020 0.000 0.786 60 V N 0.351 119.886 119.914 -0.632 0.000 3.007 60 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 60 V C -1.386 174.122 176.094 -0.976 0.000 1.120 60 V CA -0.810 61.121 62.300 -0.616 0.000 0.980 60 V CB 1.974 33.634 31.823 -0.272 0.000 1.033 60 V HN 0.292 nan 8.190 nan 0.000 0.429 61 F N 1.331 121.262 119.950 -0.031 0.000 2.645 61 F HA 0.935 5.462 4.527 -0.000 0.000 0.310 61 F C 0.364 176.121 175.800 -0.071 0.000 1.102 61 F CA -0.363 57.586 58.000 -0.086 0.000 0.952 61 F CB 1.860 40.731 39.000 -0.216 0.000 1.326 61 F HN 0.909 nan 8.300 nan 0.000 0.456 62 A N 2.000 124.894 122.820 0.124 0.000 2.295 62 A HA 0.955 5.275 4.320 -0.000 0.000 0.318 62 A C -0.738 177.007 177.584 0.268 0.000 1.134 62 A CA -0.643 51.501 52.037 0.178 0.000 0.827 62 A CB 0.880 19.901 19.000 0.034 0.000 1.136 62 A HN 0.906 nan 8.150 nan 0.000 0.493 63 I N -2.211 118.550 120.570 0.318 0.000 2.841 63 I HA 0.508 4.678 4.170 -0.000 0.000 0.298 63 I C -1.139 174.983 176.117 0.009 0.000 1.304 63 I CA -0.932 60.445 61.300 0.128 0.000 1.019 63 I CB 2.362 40.396 38.000 0.057 0.000 1.282 63 I HN 0.476 nan 8.210 nan 0.000 0.432 64 K N 4.241 124.493 120.400 -0.247 0.000 2.292 64 K HA 0.394 4.714 4.320 -0.000 0.000 0.270 64 K C -0.635 175.839 176.600 -0.210 0.000 1.062 64 K CA -0.684 55.360 56.287 -0.406 0.000 0.916 64 K CB 1.671 33.768 32.500 -0.671 0.000 1.166 64 K HN 0.468 nan 8.250 nan 0.000 0.458 65 K N 1.729 122.046 120.400 -0.138 0.000 2.098 65 K HA 0.080 4.400 4.320 -0.000 0.000 0.257 65 K C -0.190 176.358 176.600 -0.087 0.000 0.999 65 K CA -0.325 55.908 56.287 -0.089 0.000 0.924 65 K CB 0.663 33.127 32.500 -0.060 0.000 1.028 65 K HN 0.400 nan 8.250 nan 0.000 0.466 66 K N 3.080 123.447 120.400 -0.056 0.000 3.653 66 K HA -0.267 4.053 4.320 -0.000 0.000 0.275 66 K C -1.152 175.415 176.600 -0.055 0.000 0.962 66 K CA 1.151 57.414 56.287 -0.040 0.000 0.773 66 K CB -1.389 31.085 32.500 -0.043 0.000 1.463 66 K HN 0.952 nan 8.250 nan 0.000 0.450 67 D N 0.134 120.502 120.400 -0.052 0.000 2.778 67 D HA -0.154 4.486 4.640 -0.000 0.000 0.246 67 D C -0.756 175.497 176.300 -0.078 0.000 1.107 67 D CA 1.649 55.616 54.000 -0.054 0.000 0.732 67 D CB -1.412 39.362 40.800 -0.042 0.000 1.055 67 D HN 0.630 nan 8.370 nan 0.000 0.429 68 S N -0.859 114.772 115.700 -0.114 0.000 3.783 68 S HA -0.171 4.299 4.470 -0.000 0.000 0.360 68 S C 0.645 175.147 174.600 -0.164 0.000 1.006 68 S CA 1.089 59.194 58.200 -0.158 0.000 1.115 68 S CB -1.529 61.599 63.200 -0.120 0.000 0.893 68 S HN 0.689 nan 8.310 nan 0.000 0.475 69 T N 1.527 115.980 114.554 -0.168 0.000 2.920 69 T HA 0.352 4.702 4.350 -0.000 0.000 0.292 69 T C 0.723 175.291 174.700 -0.221 0.000 1.093 69 T CA -0.765 61.248 62.100 -0.144 0.000 0.944 69 T CB 0.472 69.282 68.868 -0.096 0.000 1.605 69 T HN 0.173 nan 8.240 nan 0.000 0.590 70 K N 0.236 120.544 120.400 -0.153 0.000 2.202 70 K HA 0.128 4.448 4.320 -0.000 0.000 0.264 70 K C -0.414 176.093 176.600 -0.154 0.000 1.010 70 K CA -0.158 56.030 56.287 -0.165 0.000 0.940 70 K CB 0.381 32.890 32.500 0.015 0.000 0.983 70 K HN 0.470 nan 8.250 nan 0.000 0.475 71 W N 1.721 123.007 121.300 -0.023 0.000 2.470 71 W HA -0.088 4.572 4.660 -0.000 0.000 0.341 71 W C 0.874 177.383 176.519 -0.016 0.000 1.199 71 W CA 0.211 57.541 57.345 -0.024 0.000 1.339 71 W CB 0.174 29.617 29.460 -0.027 0.000 1.178 71 W HN 0.132 nan 8.180 nan 0.000 0.578 72 R N 2.312 122.953 120.500 0.235 0.000 2.575 72 R HA 0.229 4.569 4.340 -0.000 0.000 0.293 72 R C -0.138 176.251 176.300 0.148 0.000 0.983 72 R CA -1.293 54.893 56.100 0.143 0.000 0.887 72 R CB 1.966 32.311 30.300 0.075 0.000 1.184 72 R HN 0.594 nan 8.270 nan 0.000 0.445 73 K N 2.811 123.275 120.400 0.107 0.000 2.138 73 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 73 K C -0.734 175.912 176.600 0.077 0.000 1.015 73 K CA -0.453 55.875 56.287 0.070 0.000 0.917 73 K CB 1.034 33.533 32.500 -0.002 0.000 1.021 73 K HN 0.500 nan 8.250 nan 0.000 0.485 74 L N 2.426 123.693 121.223 0.073 0.000 2.470 74 L HA 0.393 4.733 4.340 -0.000 0.000 0.268 74 L C -1.697 175.216 176.870 0.072 0.000 0.964 74 L CA -1.018 53.891 54.840 0.115 0.000 0.839 74 L CB 2.152 44.322 42.059 0.186 0.000 1.276 74 L HN 0.548 nan 8.230 nan 0.000 0.403 75 V N 2.973 122.914 119.914 0.045 0.000 2.370 75 V HA 0.178 4.298 4.120 -0.000 0.000 0.279 75 V C -0.195 175.870 176.094 -0.047 0.000 1.029 75 V CA -0.447 61.763 62.300 -0.151 0.000 0.870 75 V CB 1.513 33.084 31.823 -0.420 0.000 0.984 75 V HN 0.749 nan 8.190 nan 0.000 0.451 76 D N 3.510 123.914 120.400 0.006 0.000 2.498 76 D HA 0.148 4.788 4.640 -0.000 0.000 0.229 76 D C 0.479 176.780 176.300 0.001 0.000 1.188 76 D CA 0.025 54.130 54.000 0.176 0.000 1.028 76 D CB -0.042 41.016 40.800 0.430 0.000 1.087 76 D HN 0.422 nan 8.370 nan 0.000 0.510 77 F N 1.900 121.923 119.950 0.121 0.000 2.795 77 F HA 0.174 4.701 4.527 -0.000 0.000 0.303 77 F C 1.972 177.834 175.800 0.103 0.000 1.186 77 F CA 0.004 58.064 58.000 0.100 0.000 1.415 77 F CB -0.087 38.988 39.000 0.124 0.000 1.106 77 F HN 0.311 nan 8.300 nan 0.000 0.558 78 R N 0.048 120.670 120.500 0.204 0.000 2.112 78 R HA -0.268 4.072 4.340 -0.000 0.000 0.242 78 R C 2.055 178.429 176.300 0.124 0.000 1.137 78 R CA 2.090 58.267 56.100 0.128 0.000 0.944 78 R CB -0.451 29.861 30.300 0.020 0.000 0.857 78 R HN 0.191 nan 8.270 nan 0.000 0.435 79 E N 0.807 121.070 120.200 0.105 0.000 2.031 79 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 79 E C 1.823 178.480 176.600 0.094 0.000 0.994 79 E CA 1.025 57.474 56.400 0.081 0.000 0.800 79 E CB -0.278 29.456 29.700 0.058 0.000 0.752 79 E HN 0.152 nan 8.360 nan 0.000 0.447 80 L N 0.966 122.264 121.223 0.126 0.000 1.970 80 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 80 L C 1.912 178.909 176.870 0.212 0.000 1.071 80 L CA 2.033 56.937 54.840 0.106 0.000 0.751 80 L CB -1.138 41.005 42.059 0.139 0.000 0.889 80 L HN 0.143 nan 8.230 nan 0.000 0.432 81 N N 0.317 119.218 118.700 0.335 0.000 2.058 81 N HA -0.290 4.450 4.740 -0.000 0.000 0.200 81 N C 1.829 177.490 175.510 0.251 0.000 1.033 81 N CA 2.235 55.509 53.050 0.373 0.000 0.880 81 N CB -0.301 38.364 38.487 0.297 0.000 1.069 81 N HN 0.403 nan 8.380 nan 0.000 0.461 82 K N 0.335 120.840 120.400 0.176 0.000 2.015 82 K HA -0.180 4.140 4.320 -0.000 0.000 0.216 82 K C 2.186 178.863 176.600 0.129 0.000 1.052 82 K CA 1.759 58.123 56.287 0.129 0.000 0.937 82 K CB -0.219 32.335 32.500 0.089 0.000 0.719 82 K HN 0.284 nan 8.250 nan 0.000 0.446 83 R N 0.074 120.638 120.500 0.105 0.000 2.083 83 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 83 R C 2.660 179.031 176.300 0.120 0.000 1.137 83 R CA 2.128 58.273 56.100 0.076 0.000 0.951 83 R CB -0.751 29.547 30.300 -0.003 0.000 0.851 83 R HN 0.447 nan 8.270 nan 0.000 0.434 84 T N -1.403 113.254 114.554 0.172 0.000 2.866 84 T HA -0.096 4.254 4.350 -0.000 0.000 0.250 84 T C 1.946 176.780 174.700 0.224 0.000 1.033 84 T CA 0.360 62.569 62.100 0.182 0.000 1.145 84 T CB -0.272 68.743 68.868 0.245 0.000 0.866 84 T HN 0.033 nan 8.240 nan 0.000 0.434 85 Q N 1.584 121.530 119.800 0.243 0.000 2.234 85 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 85 Q C 1.843 177.973 176.000 0.218 0.000 0.980 85 Q CA 2.083 58.003 55.803 0.195 0.000 0.869 85 Q CB -0.634 28.140 28.738 0.059 0.000 0.912 85 Q HN 0.652 nan 8.270 nan 0.000 0.436 86 D N -0.622 119.905 120.400 0.212 0.000 2.087 86 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 86 D C 1.448 177.906 176.300 0.262 0.000 0.993 86 D CA 1.287 55.407 54.000 0.201 0.000 0.828 86 D CB -0.307 40.601 40.800 0.180 0.000 0.968 86 D HN 0.275 nan 8.370 nan 0.000 0.448 87 F N -0.919 119.125 119.950 0.158 0.000 2.661 87 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 87 F C 1.235 177.154 175.800 0.199 0.000 1.137 87 F CA 0.247 58.337 58.000 0.151 0.000 1.454 87 F CB -0.220 38.863 39.000 0.139 0.000 1.103 87 F HN 0.104 nan 8.300 nan 0.000 0.577 88 W N 1.547 122.809 121.300 -0.063 0.000 2.519 88 W HA -0.043 4.617 4.660 -0.000 0.000 0.266 88 W C 2.332 178.731 176.519 -0.200 0.000 1.253 88 W CA 1.454 58.702 57.345 -0.162 0.000 1.274 88 W CB -0.444 28.955 29.460 -0.102 0.000 1.114 88 W HN 0.322 nan 8.180 nan 0.000 0.596 89 E N -1.128 119.070 120.200 -0.003 0.000 2.285 89 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 89 E C 1.581 178.098 176.600 -0.138 0.000 0.997 89 E CA 1.222 57.596 56.400 -0.043 0.000 0.845 89 E CB -0.649 29.074 29.700 0.039 0.000 0.782 89 E HN 0.095 nan 8.360 nan 0.000 0.491 90 V N 0.839 120.597 119.914 -0.260 0.000 2.871 90 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 90 V C 2.185 178.039 176.094 -0.399 0.000 1.082 90 V CA 1.372 63.476 62.300 -0.327 0.000 1.105 90 V CB 0.061 31.564 31.823 -0.535 0.000 0.713 90 V HN 0.305 nan 8.190 nan 0.000 0.473 91 Q N 0.265 119.761 119.800 -0.506 0.000 2.141 91 Q HA 0.166 4.506 4.340 -0.000 0.000 0.207 91 Q C 1.578 177.320 176.000 -0.429 0.000 0.996 91 Q CA 0.657 56.153 55.803 -0.511 0.000 0.850 91 Q CB -0.336 27.966 28.738 -0.726 0.000 0.952 91 Q HN 0.482 nan 8.270 nan 0.000 0.512 92 L N 2.312 123.200 121.223 -0.558 0.000 2.855 92 L HA 0.156 4.496 4.340 -0.000 0.000 0.257 92 L C 0.436 177.163 176.870 -0.237 0.000 1.206 92 L CA -0.117 54.469 54.840 -0.423 0.000 1.042 92 L CB -0.523 41.193 42.059 -0.572 0.000 1.321 92 L HN 0.223 nan 8.230 nan 0.000 0.417 93 G N 0.989 109.671 108.800 -0.197 0.000 2.248 93 G HA2 0.174 4.134 3.960 -0.000 0.000 0.260 93 G HA3 0.174 4.134 3.960 -0.000 0.000 0.260 93 G C 0.220 175.093 174.900 -0.045 0.000 1.214 93 G CA -0.400 44.644 45.100 -0.094 0.000 0.979 93 G HN 0.215 nan 8.290 nan 0.000 0.454 94 I N 3.604 124.180 120.570 0.009 0.000 2.662 94 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 94 I C -1.688 174.496 176.117 0.111 0.000 1.046 94 I CA -1.651 59.679 61.300 0.050 0.000 1.361 94 I CB 1.280 39.324 38.000 0.074 0.000 1.429 94 I HN 0.318 nan 8.210 nan 0.000 0.558 95 P HA 0.323 nan 4.420 nan 0.000 0.285 95 P C -1.222 176.196 177.300 0.198 0.000 1.280 95 P CA -0.464 62.714 63.100 0.131 0.000 0.862 95 P CB 0.868 32.602 31.700 0.057 0.000 1.153 96 H N 2.533 121.612 119.070 0.016 0.000 2.541 96 H HA 0.258 4.814 4.556 -0.000 0.000 0.316 96 H C -1.992 173.179 175.328 -0.261 0.000 1.043 96 H CA -1.934 53.989 56.048 -0.207 0.000 1.232 96 H CB 0.999 30.639 29.762 -0.203 0.000 1.406 96 H HN 0.257 nan 8.280 nan 0.000 0.469 97 P HA 0.105 nan 4.420 nan 0.000 0.268 97 P C 0.709 177.704 177.300 -0.507 0.000 1.485 97 P CA -0.090 62.675 63.100 -0.558 0.000 1.102 97 P CB 0.432 31.845 31.700 -0.478 0.000 1.501 98 A N 4.830 127.522 122.820 -0.213 0.000 1.859 98 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 98 A C 2.368 179.862 177.584 -0.151 0.000 1.209 98 A CA 2.209 54.178 52.037 -0.112 0.000 0.639 98 A CB -1.842 17.128 19.000 -0.051 0.000 0.835 98 A HN 0.499 nan 8.150 nan 0.000 0.450 99 G N -0.239 108.486 108.800 -0.125 0.000 2.606 99 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.223 99 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.223 99 G C 1.386 176.216 174.900 -0.117 0.000 1.106 99 G CA 1.549 46.588 45.100 -0.101 0.000 0.745 99 G HN 0.573 nan 8.290 nan 0.000 0.597 100 L N 1.983 123.107 121.223 -0.166 0.000 1.987 100 L HA -0.268 4.072 4.340 -0.000 0.000 0.230 100 L C 3.026 179.818 176.870 -0.131 0.000 1.089 100 L CA 3.168 57.916 54.840 -0.153 0.000 0.802 100 L CB -0.799 41.114 42.059 -0.243 0.000 0.905 100 L HN 0.517 nan 8.230 nan 0.000 0.441 101 K N -0.398 119.891 120.400 -0.185 0.000 2.228 101 K HA -0.259 4.061 4.320 -0.000 0.000 0.205 101 K C 1.801 178.325 176.600 -0.127 0.000 1.045 101 K CA 2.141 58.308 56.287 -0.201 0.000 0.931 101 K CB -0.632 31.666 32.500 -0.336 0.000 0.727 101 K HN 0.480 nan 8.250 nan 0.000 0.458 102 K N 0.755 121.096 120.400 -0.098 0.000 2.366 102 K HA 0.060 4.380 4.320 -0.000 0.000 0.198 102 K C 0.391 176.983 176.600 -0.013 0.000 1.044 102 K CA 0.347 56.609 56.287 -0.041 0.000 0.973 102 K CB 0.164 32.642 32.500 -0.037 0.000 0.767 102 K HN 0.002 nan 8.250 nan 0.000 0.475 103 K N 1.771 122.156 120.400 -0.025 0.000 2.368 103 K HA -0.002 4.318 4.320 -0.000 0.000 0.282 103 K C 0.773 177.363 176.600 -0.017 0.000 1.035 103 K CA 0.248 56.528 56.287 -0.012 0.000 0.973 103 K CB 1.254 33.750 32.500 -0.006 0.000 0.957 103 K HN -0.021 nan 8.250 nan 0.000 0.474 104 K N 1.102 121.493 120.400 -0.015 0.000 2.127 104 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 104 K C -0.249 176.266 176.600 -0.142 0.000 1.047 104 K CA 1.349 57.622 56.287 -0.022 0.000 0.927 104 K CB 0.231 32.724 32.500 -0.011 0.000 0.716 104 K HN 0.504 nan 8.250 nan 0.000 0.450 105 S N -0.607 114.946 115.700 -0.245 0.000 2.536 105 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 105 S C -1.416 173.021 174.600 -0.271 0.000 1.134 105 S CA -1.068 56.855 58.200 -0.462 0.000 0.897 105 S CB 2.646 65.331 63.200 -0.860 0.000 1.094 105 S HN -0.066 nan 8.310 nan 0.000 0.473 106 V N 2.283 122.116 119.914 -0.136 0.000 2.482 106 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 106 V C -0.253 175.935 176.094 0.157 0.000 1.026 106 V CA -0.380 61.964 62.300 0.073 0.000 0.856 106 V CB 1.860 33.760 31.823 0.128 0.000 1.001 106 V HN 0.962 nan 8.190 nan 0.000 0.424 107 T N 4.176 118.884 114.554 0.257 0.000 2.902 107 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 107 T C -0.396 174.411 174.700 0.179 0.000 1.009 107 T CA -0.399 61.862 62.100 0.269 0.000 1.051 107 T CB 1.790 70.876 68.868 0.365 0.000 0.999 107 T HN 0.383 nan 8.240 nan 0.000 0.474 108 V N 4.184 124.166 119.914 0.114 0.000 2.376 108 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 108 V C -0.445 175.568 176.094 -0.136 0.000 1.015 108 V CA -0.845 61.397 62.300 -0.097 0.000 0.834 108 V CB 0.838 32.551 31.823 -0.183 0.000 1.001 108 V HN 0.678 nan 8.190 nan 0.000 0.428 109 L N 3.369 124.499 121.223 -0.156 0.000 2.257 109 L HA 0.500 4.840 4.340 -0.000 0.000 0.290 109 L C 0.043 176.818 176.870 -0.159 0.000 1.044 109 L CA -0.464 54.303 54.840 -0.123 0.000 0.810 109 L CB 1.160 43.167 42.059 -0.086 0.000 1.193 109 L HN 0.542 nan 8.230 nan 0.000 0.425 110 D N 2.947 123.256 120.400 -0.151 0.000 2.348 110 D HA 0.055 4.695 4.640 -0.000 0.000 0.259 110 D C 0.385 176.615 176.300 -0.117 0.000 1.296 110 D CA 0.032 53.934 54.000 -0.164 0.000 0.931 110 D CB 1.327 42.026 40.800 -0.169 0.000 1.067 110 D HN 0.208 nan 8.370 nan 0.000 0.503 111 V N 4.444 124.301 119.914 -0.095 0.000 3.415 111 V HA 0.178 4.298 4.120 -0.000 0.000 0.325 111 V C 1.971 178.042 176.094 -0.039 0.000 1.313 111 V CA 0.671 62.957 62.300 -0.024 0.000 1.228 111 V CB 0.166 32.024 31.823 0.059 0.000 1.131 111 V HN 0.766 nan 8.190 nan 0.000 0.433 112 G N 0.447 109.128 108.800 -0.198 0.000 2.491 112 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 112 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 112 G C 1.173 175.836 174.900 -0.395 0.000 1.180 112 G CA 1.110 45.964 45.100 -0.410 0.000 0.774 112 G HN 0.517 nan 8.290 nan 0.000 0.562 113 D N 1.346 121.607 120.400 -0.232 0.000 2.154 113 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 113 D C 2.797 178.996 176.300 -0.168 0.000 1.003 113 D CA 1.555 55.473 54.000 -0.137 0.000 0.849 113 D CB -0.722 40.092 40.800 0.024 0.000 0.942 113 D HN 0.328 nan 8.370 nan 0.000 0.446 114 A N 1.331 124.059 122.820 -0.154 0.000 1.891 114 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 114 A C 2.029 179.391 177.584 -0.370 0.000 1.394 114 A CA 2.462 54.316 52.037 -0.306 0.000 0.730 114 A CB -1.771 16.843 19.000 -0.644 0.000 0.845 114 A HN 0.294 nan 8.150 nan 0.000 0.471 115 Y N -1.134 118.708 120.300 -0.765 0.000 2.321 115 Y HA -0.261 4.289 4.550 -0.000 0.000 0.277 115 Y C 1.703 177.477 175.900 -0.211 0.000 1.237 115 Y CA 1.032 58.815 58.100 -0.529 0.000 1.278 115 Y CB -1.281 36.889 38.460 -0.483 0.000 0.966 115 Y HN 0.309 nan 8.280 nan 0.000 0.557 116 F N -0.016 119.965 119.950 0.051 0.000 2.738 116 F HA -0.032 4.495 4.527 -0.000 0.000 0.301 116 F C 1.855 177.685 175.800 0.050 0.000 1.269 116 F CA 0.227 58.265 58.000 0.064 0.000 1.441 116 F CB -0.994 38.034 39.000 0.046 0.000 1.101 116 F HN 0.191 nan 8.300 nan 0.000 0.545 117 S N -2.644 113.176 115.700 0.201 0.000 3.148 117 S HA 0.142 4.612 4.470 -0.000 0.000 0.246 117 S C 0.448 175.134 174.600 0.145 0.000 1.041 117 S CA -0.126 58.165 58.200 0.151 0.000 0.813 117 S CB -0.399 62.870 63.200 0.115 0.000 0.813 117 S HN -0.177 nan 8.310 nan 0.000 0.546 118 V N 4.985 124.984 119.914 0.141 0.000 2.617 118 V HA 0.229 4.349 4.120 -0.000 0.000 0.304 118 V C -2.224 173.965 176.094 0.159 0.000 1.040 118 V CA -0.732 61.656 62.300 0.146 0.000 1.149 118 V CB -0.185 31.732 31.823 0.157 0.000 0.914 118 V HN 0.355 nan 8.190 nan 0.000 0.487 119 P HA 0.332 nan 4.420 nan 0.000 0.277 119 P C -0.837 176.564 177.300 0.169 0.000 1.271 119 P CA -0.574 62.616 63.100 0.150 0.000 0.795 119 P CB 0.574 32.345 31.700 0.118 0.000 1.101 120 L N 0.295 121.626 121.223 0.180 0.000 2.329 120 L HA 0.423 4.762 4.340 -0.000 0.000 0.279 120 L C -0.044 176.931 176.870 0.176 0.000 1.014 120 L CA -0.309 54.654 54.840 0.204 0.000 0.814 120 L CB 0.212 42.417 42.059 0.243 0.000 1.257 120 L HN 0.496 nan 8.230 nan 0.000 0.424 121 D N 2.557 123.065 120.400 0.179 0.000 2.586 121 D HA 0.034 4.674 4.640 -0.000 0.000 0.234 121 D C 1.089 177.482 176.300 0.155 0.000 1.132 121 D CA 0.627 54.722 54.000 0.157 0.000 0.860 121 D CB 0.022 40.914 40.800 0.153 0.000 1.159 121 D HN 0.784 nan 8.370 nan 0.000 0.490 122 E N 0.918 121.185 120.200 0.111 0.000 2.114 122 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 122 E C 0.811 177.453 176.600 0.071 0.000 1.008 122 E CA 1.667 58.115 56.400 0.080 0.000 0.810 122 E CB -0.038 29.698 29.700 0.059 0.000 0.739 122 E HN 0.726 nan 8.360 nan 0.000 0.456 123 D N 0.015 120.474 120.400 0.098 0.000 2.224 123 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 123 D C 1.611 177.968 176.300 0.094 0.000 0.965 123 D CA 0.626 54.676 54.000 0.084 0.000 0.852 123 D CB -0.182 40.686 40.800 0.113 0.000 0.947 123 D HN 0.157 nan 8.370 nan 0.000 0.494 124 F N 2.083 122.028 119.950 -0.008 0.000 2.456 124 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 124 F C 2.167 177.906 175.800 -0.101 0.000 1.104 124 F CA 0.404 58.401 58.000 -0.006 0.000 1.435 124 F CB 0.047 39.039 39.000 -0.013 0.000 1.078 124 F HN -0.281 nan 8.300 nan 0.000 0.546 125 R N 0.395 120.876 120.500 -0.031 0.000 2.170 125 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 125 R C 2.130 178.298 176.300 -0.221 0.000 1.145 125 R CA 1.380 57.436 56.100 -0.073 0.000 0.984 125 R CB -0.336 29.976 30.300 0.019 0.000 0.869 125 R HN 0.265 nan 8.270 nan 0.000 0.455 126 K N -0.303 119.870 120.400 -0.378 0.000 2.160 126 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 126 K C 1.402 177.696 176.600 -0.510 0.000 1.047 126 K CA 1.643 57.646 56.287 -0.475 0.000 0.930 126 K CB -0.081 32.007 32.500 -0.687 0.000 0.720 126 K HN 0.312 nan 8.250 nan 0.000 0.450 127 Y N -0.279 119.781 120.300 -0.401 0.000 2.510 127 Y HA -0.030 4.520 4.550 -0.000 0.000 0.273 127 Y C 2.323 178.035 175.900 -0.312 0.000 1.119 127 Y CA 0.814 58.605 58.100 -0.515 0.000 1.286 127 Y CB -0.508 37.420 38.460 -0.886 0.000 1.061 127 Y HN 0.080 nan 8.280 nan 0.000 0.542 128 T N -1.530 112.954 114.554 -0.118 0.000 3.155 128 T HA 0.143 4.493 4.350 -0.000 0.000 0.264 128 T C 1.106 176.030 174.700 0.374 0.000 1.160 128 T CA 0.251 62.465 62.100 0.190 0.000 1.075 128 T CB -0.744 68.284 68.868 0.266 0.000 0.921 128 T HN 0.263 nan 8.240 nan 0.000 0.533 129 A N 2.170 125.103 122.820 0.189 0.000 2.540 129 A HA 0.436 4.756 4.320 -0.000 0.000 0.264 129 A C 0.106 177.791 177.584 0.167 0.000 1.080 129 A CA -0.398 51.715 52.037 0.128 0.000 0.776 129 A CB -1.193 17.846 19.000 0.066 0.000 1.011 129 A HN 0.682 nan 8.150 nan 0.000 0.514 130 F N 0.585 120.575 119.950 0.067 0.000 2.522 130 F HA 0.799 5.326 4.527 -0.000 0.000 0.324 130 F C -0.035 175.754 175.800 -0.019 0.000 1.077 130 F CA -0.991 57.007 58.000 -0.002 0.000 0.944 130 F CB 1.505 40.517 39.000 0.020 0.000 1.175 130 F HN 0.184 nan 8.300 nan 0.000 0.468 131 T N 4.838 119.418 114.554 0.043 0.000 2.815 131 T HA 0.399 4.749 4.350 -0.000 0.000 0.289 131 T C -0.516 174.171 174.700 -0.022 0.000 1.000 131 T CA -0.406 61.639 62.100 -0.092 0.000 0.958 131 T CB 1.104 69.908 68.868 -0.106 0.000 0.944 131 T HN 0.829 nan 8.240 nan 0.000 0.442 132 I N 6.259 126.805 120.570 -0.042 0.000 2.371 132 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 132 I C -2.079 173.986 176.117 -0.086 0.000 1.028 132 I CA -2.642 58.646 61.300 -0.020 0.000 1.345 132 I CB 1.525 39.543 38.000 0.029 0.000 1.407 132 I HN 0.342 nan 8.210 nan 0.000 0.501 133 P HA 0.117 nan 4.420 nan 0.000 0.274 133 P C -1.289 175.961 177.300 -0.083 0.000 1.237 133 P CA -0.298 62.754 63.100 -0.081 0.000 0.793 133 P CB 1.102 32.764 31.700 -0.064 0.000 0.977 134 S N 1.246 116.898 115.700 -0.080 0.000 2.605 134 S HA 0.423 4.893 4.470 -0.000 0.000 0.308 134 S C 0.230 174.793 174.600 -0.063 0.000 1.113 134 S CA -0.943 57.212 58.200 -0.076 0.000 1.049 134 S CB 0.005 63.157 63.200 -0.080 0.000 1.001 134 S HN 0.300 nan 8.310 nan 0.000 0.480 135 I N 3.216 123.751 120.570 -0.059 0.000 3.184 135 I HA -0.168 4.002 4.170 -0.000 0.000 0.333 135 I C 1.207 177.299 176.117 -0.042 0.000 1.214 135 I CA 0.903 62.174 61.300 -0.048 0.000 1.465 135 I CB -0.427 37.544 38.000 -0.048 0.000 1.308 135 I HN 1.061 nan 8.210 nan 0.000 0.525 136 N N 5.782 124.461 118.700 -0.035 0.000 2.721 136 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 136 N C 0.001 175.489 175.510 -0.037 0.000 1.072 136 N CA 1.128 54.159 53.050 -0.031 0.000 0.710 136 N CB -1.005 37.466 38.487 -0.027 0.000 0.993 136 N HN 0.787 nan 8.380 nan 0.000 0.547 137 N N -0.889 117.784 118.700 -0.045 0.000 2.708 137 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 137 N C 0.235 175.716 175.510 -0.049 0.000 1.017 137 N CA 1.382 54.402 53.050 -0.051 0.000 0.742 137 N CB -0.712 37.747 38.487 -0.048 0.000 0.943 137 N HN 0.770 nan 8.380 nan 0.000 0.539 138 E N -0.779 119.392 120.200 -0.049 0.000 2.170 138 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 138 E C 0.313 176.880 176.600 -0.054 0.000 0.981 138 E CA 0.867 57.239 56.400 -0.047 0.000 0.830 138 E CB 0.263 29.936 29.700 -0.044 0.000 0.775 138 E HN 0.346 nan 8.360 nan 0.000 0.470 139 T N 1.015 115.531 114.554 -0.063 0.000 2.932 139 T HA 0.202 4.551 4.350 -0.000 0.000 0.289 139 T C -2.092 172.558 174.700 -0.083 0.000 1.039 139 T CA -1.492 60.564 62.100 -0.073 0.000 1.024 139 T CB 1.731 70.551 68.868 -0.080 0.000 1.090 139 T HN -0.091 nan 8.240 nan 0.000 0.496 140 P HA 0.165 nan 4.420 nan 0.000 0.242 140 P C 0.584 177.811 177.300 -0.122 0.000 1.197 140 P CA 0.363 63.403 63.100 -0.100 0.000 0.765 140 P CB -0.468 31.173 31.700 -0.099 0.000 0.936 141 G N 0.943 109.664 108.800 -0.131 0.000 2.879 141 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.686 141 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.686 141 G C -0.503 174.266 174.900 -0.217 0.000 1.115 141 G CA -0.811 44.195 45.100 -0.156 0.000 0.770 141 G HN 0.197 nan 8.290 nan 0.000 0.601 142 I N 2.815 123.223 120.570 -0.269 0.000 2.311 142 I HA 0.187 4.357 4.170 -0.000 0.000 0.297 142 I C 1.243 177.000 176.117 -0.601 0.000 1.131 142 I CA -0.115 60.926 61.300 -0.432 0.000 1.289 142 I CB 0.124 37.853 38.000 -0.452 0.000 1.446 142 I HN 0.287 nan 8.210 nan 0.000 0.524 143 R N 5.514 125.690 120.500 -0.539 0.000 2.265 143 R HA 0.500 4.840 4.340 -0.000 0.000 0.314 143 R C -1.069 174.842 176.300 -0.647 0.000 1.053 143 R CA -0.404 55.382 56.100 -0.522 0.000 0.931 143 R CB 0.981 31.091 30.300 -0.316 0.000 1.024 143 R HN 0.361 nan 8.270 nan 0.000 0.457 144 Y N 0.452 120.331 120.300 -0.702 0.000 2.675 144 Y HA 0.405 4.955 4.550 -0.000 0.000 0.328 144 Y C 0.336 175.892 175.900 -0.574 0.000 1.092 144 Y CA -0.962 56.686 58.100 -0.752 0.000 1.190 144 Y CB 1.526 39.217 38.460 -1.281 0.000 1.350 144 Y HN 0.464 nan 8.280 nan 0.000 0.525 145 Q N -0.636 119.094 119.800 -0.116 0.000 2.615 145 Q HA 0.456 4.796 4.340 -0.000 0.000 0.298 145 Q C -2.213 173.850 176.000 0.106 0.000 1.023 145 Q CA -0.844 54.972 55.803 0.020 0.000 0.768 145 Q CB 2.515 31.252 28.738 -0.001 0.000 1.500 145 Q HN 0.671 nan 8.270 nan 0.000 0.441 146 Y N 0.804 121.182 120.300 0.130 0.000 2.376 146 Y HA 0.318 4.868 4.550 -0.000 0.000 0.340 146 Y C 0.023 175.982 175.900 0.099 0.000 0.965 146 Y CA -0.194 58.000 58.100 0.157 0.000 1.078 146 Y CB 1.835 40.429 38.460 0.224 0.000 1.193 146 Y HN 0.735 nan 8.280 nan 0.000 0.452 147 N N 0.622 119.475 118.700 0.257 0.000 2.482 147 N HA 0.043 4.783 4.740 -0.000 0.000 0.179 147 N C 0.437 176.086 175.510 0.232 0.000 1.039 147 N CA 0.479 53.641 53.050 0.186 0.000 0.884 147 N CB 0.404 38.952 38.487 0.101 0.000 1.113 147 N HN 0.379 nan 8.380 nan 0.000 0.440 148 V N -0.928 119.169 119.914 0.305 0.000 4.129 148 V HA 0.337 4.456 4.120 -0.000 0.000 0.269 148 V C 0.392 176.685 176.094 0.331 0.000 1.086 148 V CA -0.867 61.621 62.300 0.315 0.000 0.790 148 V CB 0.020 32.072 31.823 0.381 0.000 1.195 148 V HN -0.039 nan 8.190 nan 0.000 0.397 149 L N 3.108 124.522 121.223 0.319 0.000 2.259 149 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 149 L C -2.197 174.755 176.870 0.137 0.000 1.051 149 L CA -1.661 53.331 54.840 0.253 0.000 0.824 149 L CB 1.399 43.606 42.059 0.247 0.000 1.206 149 L HN 0.549 nan 8.230 nan 0.000 0.429 150 P HA -0.020 nan 4.420 nan 0.000 0.268 150 P C -0.163 176.982 177.300 -0.259 0.000 1.208 150 P CA -0.118 62.701 63.100 -0.469 0.000 0.777 150 P CB 1.076 32.227 31.700 -0.914 0.000 0.875 151 Q N 1.577 121.253 119.800 -0.206 0.000 2.049 151 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 151 Q C 2.362 178.230 176.000 -0.219 0.000 0.971 151 Q CA 1.914 57.520 55.803 -0.327 0.000 0.833 151 Q CB -0.684 27.884 28.738 -0.284 0.000 0.896 151 Q HN 0.704 nan 8.270 nan 0.000 0.434 152 G N 0.299 109.126 108.800 0.045 0.000 2.422 152 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 152 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 152 G C 0.153 175.083 174.900 0.050 0.000 1.140 152 G CA -0.258 44.961 45.100 0.199 0.000 0.775 152 G HN 0.239 nan 8.290 nan 0.000 0.545 153 W N 1.580 122.482 121.300 -0.663 0.000 2.274 153 W HA 0.199 4.859 4.660 -0.000 0.000 0.345 153 W C 1.210 177.564 176.519 -0.276 0.000 1.265 153 W CA -0.458 56.493 57.345 -0.656 0.000 1.293 153 W CB 0.666 29.625 29.460 -0.835 0.000 1.175 153 W HN -0.043 nan 8.180 nan 0.000 0.577 154 K N 2.709 122.763 120.400 -0.577 0.000 2.361 154 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 154 K C 1.965 178.090 176.600 -0.791 0.000 1.032 154 K CA 0.595 56.591 56.287 -0.484 0.000 1.048 154 K CB 0.117 32.492 32.500 -0.209 0.000 0.842 154 K HN 0.703 nan 8.250 nan 0.000 0.526 155 G N 0.599 108.226 108.800 -1.955 0.000 2.422 155 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 155 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 155 G C 1.437 175.727 174.900 -1.016 0.000 1.140 155 G CA 0.532 44.498 45.100 -1.891 0.000 0.775 155 G HN 0.131 nan 8.290 nan 0.000 0.545 156 S N 1.564 116.790 115.700 -0.790 0.000 2.353 156 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 156 S C 0.205 174.872 174.600 0.112 0.000 1.035 156 S CA 1.625 59.778 58.200 -0.079 0.000 1.025 156 S CB -0.796 62.511 63.200 0.178 0.000 0.902 156 S HN 0.430 nan 8.310 nan 0.000 0.440 157 P HA 0.120 nan 4.420 nan 0.000 0.233 157 P C 0.904 178.217 177.300 0.022 0.000 1.167 157 P CA 0.985 64.210 63.100 0.209 0.000 0.770 157 P CB 0.011 31.856 31.700 0.243 0.000 0.837 158 A N 0.047 122.855 122.820 -0.021 0.000 1.935 158 A HA -0.012 4.308 4.320 -0.000 0.000 0.214 158 A C 2.307 179.877 177.584 -0.023 0.000 1.178 158 A CA 0.649 52.668 52.037 -0.031 0.000 0.640 158 A CB -1.158 17.837 19.000 -0.008 0.000 0.825 158 A HN 0.048 nan 8.150 nan 0.000 0.447 159 I N -1.702 118.892 120.570 0.040 0.000 2.133 159 I HA -0.186 3.984 4.170 -0.000 0.000 0.238 159 I C 2.094 178.215 176.117 0.006 0.000 1.074 159 I CA 1.415 62.755 61.300 0.066 0.000 1.342 159 I CB -0.427 37.653 38.000 0.133 0.000 1.053 159 I HN 0.394 nan 8.210 nan 0.000 0.404 160 F N 1.988 121.816 119.950 -0.205 0.000 2.754 160 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 160 F C 2.149 177.795 175.800 -0.256 0.000 1.234 160 F CA 0.735 58.549 58.000 -0.311 0.000 1.460 160 F CB -0.590 38.007 39.000 -0.673 0.000 1.120 160 F HN 0.131 nan 8.300 nan 0.000 0.592 161 Q N -0.382 119.276 119.800 -0.236 0.000 1.967 161 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 161 Q C 2.437 178.230 176.000 -0.346 0.000 0.985 161 Q CA 2.122 57.775 55.803 -0.249 0.000 0.839 161 Q CB -0.194 28.453 28.738 -0.151 0.000 0.906 161 Q HN 0.418 nan 8.270 nan 0.000 0.423 162 S N 0.633 116.165 115.700 -0.279 0.000 2.414 162 S HA -0.272 4.198 4.470 -0.000 0.000 0.238 162 S C 2.053 176.440 174.600 -0.356 0.000 1.055 162 S CA 1.803 59.848 58.200 -0.258 0.000 1.174 162 S CB -0.720 62.368 63.200 -0.185 0.000 1.087 162 S HN 0.403 nan 8.310 nan 0.000 0.428 163 S N 1.538 116.950 115.700 -0.480 0.000 2.359 163 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 163 S C 1.888 176.090 174.600 -0.663 0.000 1.039 163 S CA 1.801 59.672 58.200 -0.549 0.000 1.042 163 S CB -0.550 62.286 63.200 -0.606 0.000 0.915 163 S HN 0.401 nan 8.310 nan 0.000 0.439 164 M N 2.158 121.108 119.600 -1.083 0.000 2.195 164 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 164 M C 1.869 177.976 176.300 -0.323 0.000 1.066 164 M CA 1.548 56.444 55.300 -0.674 0.000 1.089 164 M CB -1.676 30.565 32.600 -0.598 0.000 1.377 164 M HN 0.251 nan 8.290 nan 0.000 0.411 165 T N 0.382 114.756 114.554 -0.301 0.000 2.588 165 T HA -0.171 4.179 4.350 -0.000 0.000 0.261 165 T C 1.793 176.382 174.700 -0.186 0.000 1.069 165 T CA 1.789 63.774 62.100 -0.192 0.000 1.172 165 T CB -0.292 68.475 68.868 -0.168 0.000 0.863 165 T HN 0.422 nan 8.240 nan 0.000 0.408 166 K N 0.576 120.839 120.400 -0.229 0.000 2.173 166 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 166 K C 2.129 178.513 176.600 -0.360 0.000 1.046 166 K CA 1.111 57.234 56.287 -0.273 0.000 0.929 166 K CB -0.271 32.052 32.500 -0.295 0.000 0.720 166 K HN 0.263 nan 8.250 nan 0.000 0.453 167 I N 1.158 121.538 120.570 -0.316 0.000 2.264 167 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 167 I C 2.158 178.251 176.117 -0.039 0.000 1.111 167 I CA 1.344 62.476 61.300 -0.279 0.000 1.382 167 I CB -0.906 37.017 38.000 -0.128 0.000 1.060 167 I HN 0.207 nan 8.210 nan 0.000 0.418 168 L N -0.157 121.051 121.223 -0.026 0.000 2.307 168 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 168 L C 2.422 179.325 176.870 0.056 0.000 1.099 168 L CA 0.409 55.292 54.840 0.072 0.000 0.816 168 L CB -0.403 41.664 42.059 0.013 0.000 0.952 168 L HN 0.175 nan 8.230 nan 0.000 0.455 169 E N 1.364 121.540 120.200 -0.041 0.000 2.055 169 E HA -0.258 4.092 4.350 -0.000 0.000 0.209 169 E C -0.692 175.888 176.600 -0.034 0.000 1.036 169 E CA 2.436 58.805 56.400 -0.051 0.000 0.849 169 E CB -0.806 28.833 29.700 -0.100 0.000 0.767 169 E HN 0.253 nan 8.360 nan 0.000 0.461 170 P HA -0.179 nan 4.420 nan 0.000 0.221 170 P C 1.172 178.418 177.300 -0.090 0.000 1.145 170 P CA 1.188 64.264 63.100 -0.039 0.000 0.795 170 P CB -0.183 31.534 31.700 0.028 0.000 0.775 171 F N 1.476 121.276 119.950 -0.251 0.000 2.219 171 F HA 0.020 4.547 4.527 -0.000 0.000 0.294 171 F C 2.242 177.960 175.800 -0.137 0.000 1.086 171 F CA 1.228 59.060 58.000 -0.280 0.000 1.330 171 F CB -0.197 38.598 39.000 -0.342 0.000 1.047 171 F HN -0.288 nan 8.300 nan 0.000 0.495 172 K N 0.320 120.787 120.400 0.111 0.000 2.057 172 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 172 K C 2.007 178.577 176.600 -0.051 0.000 1.049 172 K CA 1.506 57.827 56.287 0.056 0.000 0.931 172 K CB -0.292 32.245 32.500 0.062 0.000 0.714 172 K HN 0.255 nan 8.250 nan 0.000 0.440 173 K N 0.710 121.070 120.400 -0.066 0.000 2.209 173 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 173 K C 2.046 178.578 176.600 -0.113 0.000 1.048 173 K CA 1.165 57.407 56.287 -0.075 0.000 0.940 173 K CB 0.088 32.553 32.500 -0.058 0.000 0.729 173 K HN 0.047 nan 8.250 nan 0.000 0.451 174 Q N -0.137 119.551 119.800 -0.187 0.000 2.376 174 Q HA 0.103 4.443 4.340 -0.000 0.000 0.206 174 Q C -0.334 175.505 176.000 -0.269 0.000 0.921 174 Q CA 0.598 56.265 55.803 -0.226 0.000 0.911 174 Q CB 0.726 29.286 28.738 -0.296 0.000 1.032 174 Q HN 0.116 nan 8.270 nan 0.000 0.510 175 N N 0.231 118.748 118.700 -0.306 0.000 2.790 175 N HA 0.144 4.884 4.740 -0.000 0.000 0.256 175 N C -2.381 173.075 175.510 -0.090 0.000 1.409 175 N CA -0.911 51.994 53.050 -0.241 0.000 0.799 175 N CB 1.667 39.896 38.487 -0.430 0.000 1.170 175 N HN 0.077 nan 8.380 nan 0.000 0.507 176 P HA -0.053 nan 4.420 nan 0.000 0.217 176 P C 0.562 177.861 177.300 -0.001 0.000 1.154 176 P CA 1.069 64.154 63.100 -0.025 0.000 0.841 176 P CB 0.705 32.386 31.700 -0.032 0.000 0.788 177 D N 0.139 120.537 120.400 -0.002 0.000 2.097 177 D HA -0.069 4.571 4.640 -0.000 0.000 0.195 177 D C 1.167 177.491 176.300 0.040 0.000 0.989 177 D CA 0.578 54.587 54.000 0.014 0.000 0.827 177 D CB -0.680 40.127 40.800 0.012 0.000 0.966 177 D HN 0.104 nan 8.370 nan 0.000 0.456 178 I N 2.274 122.881 120.570 0.061 0.000 2.845 178 I HA -0.109 4.061 4.170 -0.000 0.000 0.290 178 I C -0.009 176.171 176.117 0.105 0.000 1.202 178 I CA 0.447 61.815 61.300 0.113 0.000 1.406 178 I CB -0.014 38.097 38.000 0.186 0.000 1.383 178 I HN -0.283 nan 8.210 nan 0.000 0.549 179 V N 8.637 128.608 119.914 0.095 0.000 2.439 179 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 179 V C 0.407 176.567 176.094 0.109 0.000 1.039 179 V CA -0.630 61.715 62.300 0.076 0.000 0.913 179 V CB 1.981 33.827 31.823 0.037 0.000 0.983 179 V HN 0.360 nan 8.190 nan 0.000 0.460 180 I N 4.969 125.606 120.570 0.111 0.000 2.410 180 I HA 0.379 4.549 4.170 -0.000 0.000 0.286 180 I C -1.210 175.023 176.117 0.194 0.000 1.009 180 I CA -0.552 60.828 61.300 0.133 0.000 1.111 180 I CB 1.586 39.638 38.000 0.087 0.000 1.262 180 I HN 0.590 nan 8.210 nan 0.000 0.443 181 Y N 6.103 126.455 120.300 0.088 0.000 2.409 181 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 181 Y C -0.377 175.649 175.900 0.210 0.000 1.033 181 Y CA -0.960 57.203 58.100 0.105 0.000 1.094 181 Y CB 1.759 40.259 38.460 0.066 0.000 1.210 181 Y HN 0.555 nan 8.280 nan 0.000 0.456 182 Q N 5.475 125.048 119.800 -0.379 0.000 2.341 182 Q HA 0.320 4.660 4.340 -0.000 0.000 0.268 182 Q C -2.344 173.432 176.000 -0.373 0.000 1.013 182 Q CA -0.770 54.886 55.803 -0.246 0.000 0.798 182 Q CB 1.102 29.783 28.738 -0.095 0.000 1.253 182 Q HN 0.720 nan 8.270 nan 0.000 0.457 183 Y N 6.368 126.571 120.300 -0.161 0.000 2.329 183 Y HA 0.295 4.844 4.550 -0.000 0.000 0.328 183 Y C 0.431 176.425 175.900 0.157 0.000 0.992 183 Y CA -0.410 57.684 58.100 -0.009 0.000 1.151 183 Y CB 0.830 39.410 38.460 0.199 0.000 1.150 183 Y HN 0.977 nan 8.280 nan 0.000 0.450 184 M N 1.944 121.303 119.600 -0.401 0.000 2.796 184 M HA -0.353 4.127 4.480 -0.000 0.000 0.134 184 M C -0.107 176.084 176.300 -0.183 0.000 0.713 184 M CA 2.618 57.709 55.300 -0.348 0.000 0.517 184 M CB -1.077 31.299 32.600 -0.372 0.000 1.907 184 M HN 0.776 nan 8.290 nan 0.000 0.252 185 D N -1.748 118.564 120.400 -0.147 0.000 2.672 185 D HA 0.172 4.811 4.640 -0.000 0.000 0.321 185 D C -0.578 175.654 176.300 -0.112 0.000 1.496 185 D CA -0.178 53.723 54.000 -0.165 0.000 0.901 185 D CB 0.446 40.875 40.800 -0.619 0.000 1.441 185 D HN 0.353 nan 8.370 nan 0.000 0.423 186 D N 1.485 121.816 120.400 -0.115 0.000 2.193 186 D HA 0.307 4.947 4.640 -0.000 0.000 0.244 186 D C -0.599 175.506 176.300 -0.325 0.000 1.064 186 D CA -0.528 53.310 54.000 -0.270 0.000 0.845 186 D CB 2.878 43.457 40.800 -0.368 0.000 1.148 186 D HN -0.017 nan 8.370 nan 0.000 0.464 187 L N 4.379 125.419 121.223 -0.305 0.000 2.282 187 L HA 0.181 4.521 4.340 -0.000 0.000 0.287 187 L C -1.076 175.664 176.870 -0.216 0.000 1.075 187 L CA -0.328 54.404 54.840 -0.179 0.000 0.839 187 L CB -0.125 41.879 42.059 -0.093 0.000 1.219 187 L HN 0.244 nan 8.230 nan 0.000 0.434 188 Y N 4.134 124.488 120.300 0.090 0.000 2.425 188 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 188 Y C -0.017 175.961 175.900 0.129 0.000 0.976 188 Y CA -0.468 57.714 58.100 0.136 0.000 1.190 188 Y CB 0.965 39.553 38.460 0.213 0.000 1.136 188 Y HN 0.190 nan 8.280 nan 0.000 0.517 189 V N 3.581 123.625 119.914 0.217 0.000 2.407 189 V HA 0.778 4.898 4.120 -0.000 0.000 0.291 189 V C 0.266 176.504 176.094 0.240 0.000 1.018 189 V CA -0.760 61.649 62.300 0.182 0.000 0.842 189 V CB 1.412 33.293 31.823 0.096 0.000 0.996 189 V HN 0.886 nan 8.190 nan 0.000 0.426 190 G N 2.836 111.757 108.800 0.201 0.000 2.498 190 G HA2 0.852 4.812 3.960 -0.000 0.000 0.312 190 G HA3 0.852 4.812 3.960 -0.000 0.000 0.312 190 G C -0.642 174.363 174.900 0.174 0.000 1.230 190 G CA -0.231 44.985 45.100 0.192 0.000 0.968 190 G HN 0.950 nan 8.290 nan 0.000 0.481 191 S N -0.935 114.860 115.700 0.159 0.000 2.656 191 S HA 0.536 5.006 4.470 -0.000 0.000 0.273 191 S C -1.296 173.337 174.600 0.055 0.000 1.168 191 S CA -0.821 57.463 58.200 0.140 0.000 0.817 191 S CB 2.322 65.675 63.200 0.255 0.000 1.146 191 S HN 0.295 nan 8.310 nan 0.000 0.475 192 D N 1.054 121.485 120.400 0.052 0.000 2.738 192 D HA 0.368 5.008 4.640 -0.000 0.000 0.246 192 D C -0.276 176.049 176.300 0.042 0.000 1.270 192 D CA -0.032 53.985 54.000 0.029 0.000 0.833 192 D CB 0.001 40.818 40.800 0.028 0.000 1.040 192 D HN 0.396 nan 8.370 nan 0.000 0.487 193 L N 0.665 121.927 121.223 0.066 0.000 2.375 193 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 193 L C 1.073 177.985 176.870 0.071 0.000 1.107 193 L CA -0.602 54.290 54.840 0.086 0.000 0.806 193 L CB 1.273 43.424 42.059 0.153 0.000 1.146 193 L HN 0.007 nan 8.230 nan 0.000 0.447 194 E N 1.294 121.534 120.200 0.067 0.000 2.414 194 E HA -0.035 4.315 4.350 -0.000 0.000 0.263 194 E C 0.789 177.439 176.600 0.084 0.000 1.000 194 E CA -0.470 55.967 56.400 0.062 0.000 0.914 194 E CB 0.855 30.586 29.700 0.052 0.000 0.948 194 E HN 0.385 nan 8.360 nan 0.000 0.444 195 I N 5.112 125.730 120.570 0.079 0.000 2.132 195 I HA -0.372 3.798 4.170 -0.000 0.000 0.238 195 I C 2.296 178.485 176.117 0.120 0.000 1.012 195 I CA 2.287 63.645 61.300 0.097 0.000 1.288 195 I CB -1.248 36.808 38.000 0.092 0.000 0.997 195 I HN 0.848 nan 8.210 nan 0.000 0.402 196 G N -0.862 107.988 108.800 0.084 0.000 2.505 196 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 196 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 196 G C 1.694 176.642 174.900 0.080 0.000 1.145 196 G CA 2.075 47.218 45.100 0.072 0.000 0.761 196 G HN 0.580 nan 8.290 nan 0.000 0.571 197 Q N 0.112 119.962 119.800 0.083 0.000 2.002 197 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 197 Q C 2.319 178.376 176.000 0.096 0.000 0.988 197 Q CA 2.203 58.051 55.803 0.076 0.000 0.843 197 Q CB -1.142 27.640 28.738 0.072 0.000 0.908 197 Q HN 0.851 nan 8.270 nan 0.000 0.420 198 H N 0.027 119.121 119.070 0.040 0.000 2.390 198 H HA -0.110 4.446 4.556 -0.000 0.000 0.298 198 H C 2.392 177.754 175.328 0.057 0.000 1.106 198 H CA 3.672 59.748 56.048 0.046 0.000 1.297 198 H CB -0.107 29.670 29.762 0.024 0.000 1.375 198 H HN 0.629 nan 8.280 nan 0.000 0.509 199 R N -0.235 120.343 120.500 0.130 0.000 2.082 199 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 199 R C 2.655 178.962 176.300 0.012 0.000 1.136 199 R CA 2.102 58.252 56.100 0.083 0.000 0.935 199 R CB -1.699 28.658 30.300 0.096 0.000 0.842 199 R HN 0.501 nan 8.270 nan 0.000 0.430 200 T N 0.284 114.856 114.554 0.030 0.000 2.622 200 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 200 T C 2.125 176.842 174.700 0.029 0.000 1.047 200 T CA 2.039 64.159 62.100 0.033 0.000 1.159 200 T CB -0.358 68.534 68.868 0.039 0.000 0.863 200 T HN 0.532 nan 8.240 nan 0.000 0.422 201 K N 0.892 121.301 120.400 0.014 0.000 2.173 201 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 201 K C 1.855 178.499 176.600 0.073 0.000 1.046 201 K CA 1.181 57.504 56.287 0.060 0.000 0.929 201 K CB -0.611 31.905 32.500 0.027 0.000 0.720 201 K HN 0.267 nan 8.250 nan 0.000 0.453 202 I N 0.747 121.264 120.570 -0.088 0.000 2.162 202 I HA -0.140 4.030 4.170 -0.000 0.000 0.238 202 I C 2.264 178.366 176.117 -0.024 0.000 1.076 202 I CA 1.333 62.569 61.300 -0.108 0.000 1.353 202 I CB -1.211 36.680 38.000 -0.181 0.000 1.063 202 I HN 0.393 nan 8.210 nan 0.000 0.408 203 E N 0.671 120.876 120.200 0.009 0.000 2.267 203 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 203 E C 2.022 178.662 176.600 0.067 0.000 0.998 203 E CA 1.015 57.436 56.400 0.034 0.000 0.830 203 E CB 0.104 29.831 29.700 0.045 0.000 0.751 203 E HN 0.437 nan 8.360 nan 0.000 0.491 204 E N 0.226 120.493 120.200 0.111 0.000 2.031 204 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 204 E C 2.165 178.902 176.600 0.230 0.000 0.994 204 E CA 1.095 57.615 56.400 0.200 0.000 0.800 204 E CB -0.108 29.751 29.700 0.265 0.000 0.752 204 E HN 0.229 nan 8.360 nan 0.000 0.447 205 L N 1.275 122.550 121.223 0.086 0.000 2.265 205 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 205 L C 2.093 178.899 176.870 -0.107 0.000 1.117 205 L CA 1.482 56.119 54.840 -0.339 0.000 0.782 205 L CB -0.216 41.392 42.059 -0.751 0.000 0.914 205 L HN 0.040 nan 8.230 nan 0.000 0.441 206 R N -0.922 119.562 120.500 -0.026 0.000 2.062 206 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 206 R C 2.219 178.537 176.300 0.030 0.000 1.128 206 R CA 1.825 57.921 56.100 -0.007 0.000 0.960 206 R CB -0.340 29.964 30.300 0.006 0.000 0.855 206 R HN 0.539 nan 8.270 nan 0.000 0.432 207 Q N -0.687 119.155 119.800 0.070 0.000 1.990 207 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 207 Q C 2.049 178.120 176.000 0.118 0.000 0.980 207 Q CA 1.839 57.693 55.803 0.085 0.000 0.832 207 Q CB -0.373 28.422 28.738 0.096 0.000 0.897 207 Q HN 0.429 nan 8.270 nan 0.000 0.427 208 H N 0.904 120.033 119.070 0.098 0.000 2.267 208 H HA -0.208 4.348 4.556 -0.000 0.000 0.291 208 H C 1.834 177.255 175.328 0.155 0.000 1.094 208 H CA 2.108 58.254 56.048 0.164 0.000 1.227 208 H CB -0.493 29.407 29.762 0.230 0.000 1.351 208 H HN 0.159 nan 8.280 nan 0.000 0.483 209 L N -0.903 120.284 121.223 -0.059 0.000 2.051 209 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 209 L C 2.560 179.405 176.870 -0.042 0.000 1.076 209 L CA 1.269 56.052 54.840 -0.096 0.000 0.758 209 L CB -0.460 41.580 42.059 -0.031 0.000 0.890 209 L HN 0.334 nan 8.230 nan 0.000 0.433 210 L N -0.426 120.787 121.223 -0.016 0.000 2.046 210 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 210 L C 2.637 179.488 176.870 -0.031 0.000 1.077 210 L CA 1.609 56.444 54.840 -0.010 0.000 0.747 210 L CB -0.621 41.437 42.059 -0.002 0.000 0.896 210 L HN 0.139 nan 8.230 nan 0.000 0.432 211 R N -1.664 118.803 120.500 -0.054 0.000 2.147 211 R HA -0.262 4.078 4.340 -0.000 0.000 0.225 211 R C 2.116 178.303 176.300 -0.189 0.000 1.120 211 R CA 2.262 58.282 56.100 -0.133 0.000 0.891 211 R CB -1.228 28.983 30.300 -0.147 0.000 0.822 211 R HN 0.355 nan 8.270 nan 0.000 0.433 212 W N -0.099 121.105 121.300 -0.160 0.000 2.374 212 W HA -0.176 4.484 4.660 -0.000 0.000 0.268 212 W C 0.965 177.432 176.519 -0.087 0.000 1.199 212 W CA 1.162 58.416 57.345 -0.152 0.000 1.154 212 W CB 0.055 29.339 29.460 -0.294 0.000 1.135 212 W HN 0.481 nan 8.180 nan 0.000 0.580 213 G N -1.714 107.164 108.800 0.131 0.000 5.413 213 G HA2 0.075 4.035 3.960 -0.000 0.000 0.206 213 G HA3 0.075 4.035 3.960 -0.000 0.000 0.206 213 G C 0.074 175.020 174.900 0.078 0.000 0.794 213 G CA -0.278 44.904 45.100 0.137 0.000 0.751 213 G HN 0.144 nan 8.290 nan 0.000 0.334 214 L N 1.359 122.603 121.223 0.033 0.000 4.107 214 L HA -0.168 4.172 4.340 -0.000 0.000 0.437 214 L C 1.034 177.923 176.870 0.032 0.000 1.128 214 L CA 1.652 56.506 54.840 0.023 0.000 0.980 214 L CB -2.044 40.029 42.059 0.023 0.000 1.878 214 L HN 0.644 nan 8.230 nan 0.000 1.047 215 T N -1.652 112.927 114.554 0.041 0.000 2.752 215 T HA 0.466 4.816 4.350 -0.000 0.000 0.295 215 T C 0.557 175.266 174.700 0.015 0.000 0.923 215 T CA 0.114 62.234 62.100 0.034 0.000 1.112 215 T CB 0.523 69.429 68.868 0.064 0.000 0.884 215 T HN 0.375 nan 8.240 nan 0.000 0.525 216 T N 6.785 121.344 114.554 0.008 0.000 2.795 216 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 216 T C -2.207 172.486 174.700 -0.011 0.000 0.980 216 T CA -0.873 61.228 62.100 0.002 0.000 1.012 216 T CB 1.316 70.189 68.868 0.008 0.000 0.936 216 T HN 0.514 nan 8.240 nan 0.000 0.457 217 P HA 0.576 nan 4.420 nan 0.000 0.309 217 P C -1.284 176.003 177.300 -0.023 0.000 1.302 217 P CA -0.930 62.155 63.100 -0.025 0.000 0.835 217 P CB 1.000 32.685 31.700 -0.024 0.000 1.324 218 D N -0.067 120.316 120.400 -0.029 0.000 2.193 218 D HA 0.149 4.789 4.640 -0.000 0.000 0.244 218 D C -0.111 176.171 176.300 -0.030 0.000 1.064 218 D CA -0.309 53.672 54.000 -0.031 0.000 0.845 218 D CB 1.389 42.164 40.800 -0.040 0.000 1.148 218 D HN 0.250 nan 8.370 nan 0.000 0.464 219 K N 1.824 122.206 120.400 -0.030 0.000 2.243 219 K HA 0.042 4.362 4.320 -0.000 0.000 0.232 219 K C 1.471 178.032 176.600 -0.066 0.000 1.237 219 K CA -0.130 56.141 56.287 -0.027 0.000 1.161 219 K CB -0.327 32.164 32.500 -0.015 0.000 1.505 219 K HN 0.427 nan 8.250 nan 0.000 0.271 220 K N 1.170 121.516 120.400 -0.091 0.000 2.074 220 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 220 K C 0.109 176.399 176.600 -0.517 0.000 1.048 220 K CA 1.775 57.910 56.287 -0.253 0.000 0.926 220 K CB -0.622 31.787 32.500 -0.152 0.000 0.713 220 K HN 0.724 nan 8.250 nan 0.000 0.444 221 H N -1.120 117.966 119.070 0.027 0.000 3.177 221 H HA 0.511 5.067 4.556 -0.000 0.000 0.314 221 H C 0.275 175.617 175.328 0.022 0.000 1.059 221 H CA -0.068 55.995 56.048 0.025 0.000 1.515 221 H CB 1.283 31.065 29.762 0.032 0.000 1.672 221 H HN 0.563 nan 8.280 nan 0.000 0.514 222 Q N 1.003 120.868 119.800 0.108 0.000 2.237 222 Q HA 0.516 4.856 4.340 -0.000 0.000 0.219 222 Q C 1.474 177.521 176.000 0.078 0.000 0.999 222 Q CA -0.174 55.672 55.803 0.071 0.000 0.959 222 Q CB -0.085 28.676 28.738 0.038 0.000 1.173 222 Q HN 0.778 nan 8.270 nan 0.000 0.527 223 K N -0.196 120.236 120.400 0.053 0.000 2.519 223 K HA 0.312 4.632 4.320 -0.000 0.000 0.196 223 K C 1.018 177.642 176.600 0.041 0.000 1.041 223 K CA 1.612 57.926 56.287 0.044 0.000 0.954 223 K CB -1.276 31.243 32.500 0.032 0.000 0.774 223 K HN 1.213 nan 8.250 nan 0.000 0.480 224 E N 0.255 120.481 120.200 0.044 0.000 2.331 224 E HA 0.523 4.872 4.350 -0.000 0.000 0.272 224 E C -1.607 175.021 176.600 0.048 0.000 1.036 224 E CA -1.003 55.420 56.400 0.039 0.000 0.864 224 E CB -0.274 29.445 29.700 0.031 0.000 1.035 224 E HN 0.649 nan 8.360 nan 0.000 0.408 225 P HA 0.725 nan 4.420 nan 0.000 0.282 225 P C -1.663 175.660 177.300 0.038 0.000 1.262 225 P CA 0.280 63.401 63.100 0.034 0.000 0.773 225 P CB 0.638 32.351 31.700 0.022 0.000 0.879 226 P HA 0.732 nan 4.420 nan 0.000 0.349 226 P C -0.089 177.240 177.300 0.048 0.000 1.466 226 P CA 0.154 63.283 63.100 0.048 0.000 1.360 226 P CB 1.750 33.485 31.700 0.058 0.000 2.250 227 F N 0.705 120.675 119.950 0.033 0.000 2.804 227 F HA 0.507 5.034 4.527 -0.000 0.000 0.303 227 F C 1.314 177.133 175.800 0.032 0.000 1.154 227 F CA 0.525 58.542 58.000 0.028 0.000 1.401 227 F CB -1.558 37.453 39.000 0.018 0.000 1.106 227 F HN 0.801 nan 8.300 nan 0.000 0.568 228 L N -1.390 119.859 121.223 0.044 0.000 2.468 228 L HA 0.621 4.961 4.340 -0.000 0.000 0.253 228 L C 1.238 178.151 176.870 0.072 0.000 1.237 228 L CA -1.225 53.639 54.840 0.040 0.000 0.823 228 L CB -1.189 40.885 42.059 0.025 0.000 1.124 228 L HN 1.412 nan 8.230 nan 0.000 0.504 229 W N -0.667 120.658 121.300 0.042 0.000 2.317 229 W HA 0.461 5.121 4.660 -0.000 0.000 0.350 229 W C 1.243 177.864 176.519 0.170 0.000 1.258 229 W CA 1.177 58.542 57.345 0.034 0.000 1.336 229 W CB -0.324 29.093 29.460 -0.071 0.000 1.201 229 W HN 1.829 nan 8.180 nan 0.000 0.599 230 M N 2.877 122.527 119.600 0.084 0.000 2.505 230 M HA 0.553 5.033 4.480 -0.000 0.000 0.230 230 M C 1.219 177.617 176.300 0.164 0.000 1.153 230 M CA 1.374 56.710 55.300 0.061 0.000 0.997 230 M CB -0.862 31.738 32.600 0.000 0.000 1.606 230 M HN 2.799 nan 8.290 nan 0.000 0.481 231 G N -1.207 107.724 108.800 0.218 0.000 2.705 231 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 231 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 231 G C -0.390 174.559 174.900 0.081 0.000 1.285 231 G CA -0.313 44.913 45.100 0.211 0.000 0.800 231 G HN 0.936 nan 8.290 nan 0.000 0.611 232 Y N 0.784 121.158 120.300 0.123 0.000 2.544 232 Y HA 0.158 4.708 4.550 -0.000 0.000 0.356 232 Y C 1.768 177.752 175.900 0.141 0.000 1.173 232 Y CA 0.777 58.952 58.100 0.125 0.000 1.318 232 Y CB -0.269 38.261 38.460 0.117 0.000 1.207 232 Y HN 0.529 nan 8.280 nan 0.000 0.490 233 E N 1.569 121.900 120.200 0.218 0.000 1.855 233 E HA 0.007 4.357 4.350 -0.000 0.000 0.259 233 E C -0.108 176.577 176.600 0.142 0.000 1.229 233 E CA -0.109 56.372 56.400 0.135 0.000 1.042 233 E CB -0.237 29.538 29.700 0.126 0.000 1.079 233 E HN 0.489 nan 8.360 nan 0.000 0.434 234 L N 1.732 123.042 121.223 0.145 0.000 2.476 234 L HA 0.097 4.437 4.340 -0.000 0.000 0.264 234 L C 0.245 177.164 176.870 0.082 0.000 1.224 234 L CA 0.137 55.099 54.840 0.204 0.000 0.821 234 L CB 0.055 42.221 42.059 0.178 0.000 1.101 234 L HN 0.500 nan 8.230 nan 0.000 0.488 235 H N -0.092 119.011 119.070 0.056 0.000 2.562 235 H HA 0.158 4.714 4.556 -0.000 0.000 0.230 235 H C -2.011 173.361 175.328 0.073 0.000 1.415 235 H CA -1.086 54.986 56.048 0.040 0.000 1.454 235 H CB 0.266 30.050 29.762 0.036 0.000 1.716 235 H HN 0.341 nan 8.280 nan 0.000 0.538 236 P HA -0.072 nan 4.420 nan 0.000 0.250 236 P C 0.290 177.712 177.300 0.204 0.000 1.239 236 P CA 0.676 63.855 63.100 0.132 0.000 0.756 236 P CB 0.418 32.119 31.700 0.002 0.000 1.013 237 D N 0.230 120.751 120.400 0.201 0.000 2.395 237 D HA 0.111 4.751 4.640 -0.000 0.000 0.226 237 D C -0.131 176.285 176.300 0.193 0.000 1.146 237 D CA 0.166 54.286 54.000 0.200 0.000 0.830 237 D CB -0.043 40.837 40.800 0.133 0.000 0.958 237 D HN 0.104 nan 8.370 nan 0.000 0.501 238 K N 1.403 121.942 120.400 0.232 0.000 2.716 238 K HA 0.296 4.616 4.320 -0.000 0.000 0.249 238 K C -1.416 175.322 176.600 0.230 0.000 1.004 238 K CA -0.865 55.503 56.287 0.134 0.000 0.968 238 K CB 1.787 34.340 32.500 0.089 0.000 1.214 238 K HN 0.084 nan 8.250 nan 0.000 0.476 239 W N 0.538 121.865 121.300 0.045 0.000 3.700 239 W HA 0.525 5.185 4.660 0.000 0.000 0.279 239 W C -1.642 174.904 176.519 0.045 0.000 1.270 239 W CA -0.638 56.739 57.345 0.053 0.000 1.216 239 W CB 0.609 30.093 29.460 0.041 0.000 1.292 239 W HN 0.526 nan 8.180 nan 0.000 0.557 240 T N -1.310 112.959 114.554 -0.475 0.000 2.752 240 T HA 0.191 4.541 4.350 -0.000 0.000 0.309 240 T C -1.323 173.253 174.700 -0.207 0.000 1.863 240 T CA -0.707 60.970 62.100 -0.704 0.000 1.000 240 T CB 0.984 69.434 68.868 -0.695 0.000 1.902 240 T HN 0.724 nan 8.240 nan 0.000 0.519 241 V N 1.480 121.304 119.914 -0.150 0.000 2.908 241 V HA 0.253 4.373 4.120 -0.000 0.000 0.369 241 V C 1.740 177.835 176.094 0.003 0.000 1.259 241 V CA -0.138 62.162 62.300 -0.000 0.000 1.406 241 V CB -0.192 31.682 31.823 0.085 0.000 1.475 241 V HN 0.874 nan 8.190 nan 0.000 0.587 242 Q N 1.733 121.510 119.800 -0.039 0.000 2.083 242 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 242 Q C -0.806 175.199 176.000 0.009 0.000 0.969 242 Q CA 1.008 56.795 55.803 -0.027 0.000 0.838 242 Q CB -0.249 28.455 28.738 -0.056 0.000 0.900 242 Q HN 0.597 nan 8.270 nan 0.000 0.436 243 P HA 0.225 nan 4.420 nan 0.000 0.251 243 P C -0.739 176.636 177.300 0.125 0.000 1.718 243 P CA 0.472 63.609 63.100 0.061 0.000 1.119 243 P CB -0.063 31.673 31.700 0.059 0.000 1.762 244 I N 1.925 122.550 120.570 0.091 0.000 2.841 244 I HA 0.066 4.235 4.170 -0.000 0.000 0.324 244 I C -0.009 176.120 176.117 0.021 0.000 1.483 244 I CA -0.515 60.846 61.300 0.103 0.000 0.835 244 I CB 1.288 39.339 38.000 0.084 0.000 1.771 244 I HN -0.101 nan 8.210 nan 0.000 0.590 245 V N 3.765 123.677 119.914 -0.004 0.000 2.485 245 V HA 0.057 4.177 4.120 -0.000 0.000 0.287 245 V C 0.748 176.796 176.094 -0.077 0.000 1.022 245 V CA 0.106 62.375 62.300 -0.051 0.000 1.067 245 V CB 0.556 32.335 31.823 -0.075 0.000 0.967 245 V HN 0.290 nan 8.190 nan 0.000 0.479 246 L N 8.520 129.712 121.223 -0.052 0.000 2.410 246 L HA 0.259 4.599 4.340 -0.000 0.000 0.273 246 L C -1.572 175.275 176.870 -0.039 0.000 1.144 246 L CA -1.531 53.294 54.840 -0.024 0.000 0.863 246 L CB 0.135 42.202 42.059 0.013 0.000 1.140 246 L HN 0.462 nan 8.230 nan 0.000 0.463 247 P HA -0.123 nan 4.420 nan 0.000 0.266 247 P C -0.446 176.777 177.300 -0.127 0.000 1.186 247 P CA 0.148 63.160 63.100 -0.147 0.000 0.767 247 P CB 0.632 32.240 31.700 -0.153 0.000 0.820 248 E N 2.158 122.201 120.200 -0.261 0.000 2.464 248 E HA 0.049 4.399 4.350 -0.000 0.000 0.260 248 E C -0.389 175.866 176.600 -0.575 0.000 1.318 248 E CA -0.530 55.673 56.400 -0.328 0.000 1.571 248 E CB -0.094 29.480 29.700 -0.210 0.000 1.525 248 E HN 0.151 nan 8.360 nan 0.000 0.449 249 K N 2.422 122.174 120.400 -1.079 0.000 2.262 249 K HA 0.023 4.343 4.320 -0.000 0.000 0.288 249 K C 0.185 176.029 176.600 -1.260 0.000 1.090 249 K CA 0.030 55.656 56.287 -1.102 0.000 0.918 249 K CB 0.954 32.852 32.500 -1.003 0.000 1.139 249 K HN 0.486 nan 8.250 nan 0.000 0.462 250 D N 0.007 120.019 120.400 -0.646 0.000 2.178 250 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 250 D C 0.094 176.208 176.300 -0.310 0.000 0.974 250 D CA 0.759 54.499 54.000 -0.433 0.000 0.841 250 D CB 0.144 40.803 40.800 -0.235 0.000 0.953 250 D HN 0.053 nan 8.370 nan 0.000 0.478 251 S N 0.232 115.774 115.700 -0.263 0.000 3.965 251 S HA 0.173 4.643 4.470 -0.000 0.000 0.195 251 S C -0.694 173.877 174.600 -0.049 0.000 1.449 251 S CA -0.750 57.386 58.200 -0.108 0.000 0.965 251 S CB -0.844 62.308 63.200 -0.081 0.000 1.459 251 S HN 0.244 nan 8.310 nan 0.000 0.476 252 W N 1.832 123.121 121.300 -0.018 0.000 2.223 252 W HA 0.179 4.839 4.660 -0.000 0.000 0.334 252 W C 0.722 177.235 176.519 -0.010 0.000 1.334 252 W CA -0.038 57.297 57.345 -0.017 0.000 1.246 252 W CB 0.480 29.929 29.460 -0.018 0.000 1.184 252 W HN 0.150 nan 8.180 nan 0.000 0.563 253 T N 1.909 116.626 114.554 0.271 0.000 2.906 253 T HA 0.115 4.465 4.350 -0.000 0.000 0.295 253 T C 0.862 175.632 174.700 0.116 0.000 1.061 253 T CA -0.894 61.293 62.100 0.146 0.000 1.000 253 T CB 1.931 70.860 68.868 0.102 0.000 1.103 253 T HN 0.200 nan 8.240 nan 0.000 0.486 254 V N 2.010 121.965 119.914 0.069 0.000 2.317 254 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 254 V C 2.508 178.628 176.094 0.044 0.000 1.065 254 V CA 2.443 64.766 62.300 0.039 0.000 1.049 254 V CB -0.812 31.027 31.823 0.026 0.000 0.651 254 V HN 0.856 nan 8.190 nan 0.000 0.450 255 N N 0.579 119.315 118.700 0.059 0.000 2.006 255 N HA -0.180 4.559 4.740 -0.000 0.000 0.196 255 N C 1.411 176.973 175.510 0.088 0.000 1.057 255 N CA 2.203 55.292 53.050 0.065 0.000 0.853 255 N CB -0.461 38.068 38.487 0.070 0.000 1.051 255 N HN 0.504 nan 8.380 nan 0.000 0.423 256 D N 0.677 121.155 120.400 0.130 0.000 2.321 256 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 256 D C 1.956 178.342 176.300 0.144 0.000 1.013 256 D CA 1.644 55.765 54.000 0.201 0.000 0.863 256 D CB -0.868 40.146 40.800 0.356 0.000 1.011 256 D HN 0.471 nan 8.370 nan 0.000 0.457 257 I N 0.175 120.788 120.570 0.072 0.000 2.290 257 I HA -0.418 3.752 4.170 -0.000 0.000 0.253 257 I C 2.084 178.167 176.117 -0.055 0.000 1.112 257 I CA 1.605 62.848 61.300 -0.095 0.000 1.377 257 I CB -0.019 37.892 38.000 -0.148 0.000 1.060 257 I HN 0.104 nan 8.210 nan 0.000 0.428 258 Q N 0.395 120.194 119.800 -0.001 0.000 1.990 258 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 258 Q C 2.255 178.270 176.000 0.026 0.000 0.980 258 Q CA 1.778 57.582 55.803 0.002 0.000 0.832 258 Q CB -0.175 28.572 28.738 0.015 0.000 0.897 258 Q HN 0.474 nan 8.270 nan 0.000 0.427 259 K N 0.429 120.870 120.400 0.067 0.000 2.077 259 K HA -0.240 4.080 4.320 -0.000 0.000 0.213 259 K C 2.100 178.761 176.600 0.102 0.000 1.051 259 K CA 1.389 57.742 56.287 0.109 0.000 0.929 259 K CB -0.331 32.269 32.500 0.166 0.000 0.715 259 K HN 0.071 nan 8.250 nan 0.000 0.451 260 L N 0.833 122.103 121.223 0.078 0.000 1.976 260 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 260 L C 2.118 178.988 176.870 -0.001 0.000 1.071 260 L CA 1.493 56.358 54.840 0.042 0.000 0.746 260 L CB -0.472 41.566 42.059 -0.036 0.000 0.890 260 L HN -0.064 nan 8.230 nan 0.000 0.432 261 V N 0.236 120.127 119.914 -0.038 0.000 2.380 261 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 261 V C 2.536 178.625 176.094 -0.009 0.000 1.063 261 V CA 1.839 64.113 62.300 -0.043 0.000 1.055 261 V CB -1.732 30.057 31.823 -0.057 0.000 0.657 261 V HN 0.682 nan 8.190 nan 0.000 0.455 262 G N -0.485 108.323 108.800 0.013 0.000 2.453 262 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.215 262 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.215 262 G C 1.587 176.521 174.900 0.057 0.000 1.201 262 G CA 1.083 46.199 45.100 0.027 0.000 0.784 262 G HN 0.485 nan 8.290 nan 0.000 0.545 263 K N 0.139 120.590 120.400 0.085 0.000 2.034 263 K HA -0.088 4.232 4.320 -0.000 0.000 0.214 263 K C 2.520 179.168 176.600 0.080 0.000 1.051 263 K CA 1.476 57.826 56.287 0.105 0.000 0.931 263 K CB -0.419 32.150 32.500 0.114 0.000 0.715 263 K HN 0.326 nan 8.250 nan 0.000 0.446 264 L N 0.838 122.085 121.223 0.040 0.000 2.349 264 L HA -0.183 4.157 4.340 -0.000 0.000 0.220 264 L C 2.079 178.976 176.870 0.045 0.000 1.130 264 L CA 0.867 55.719 54.840 0.020 0.000 0.791 264 L CB -0.595 41.456 42.059 -0.014 0.000 0.918 264 L HN 0.348 nan 8.230 nan 0.000 0.444 265 N N -0.493 118.243 118.700 0.059 0.000 2.250 265 N HA -0.172 4.568 4.740 -0.000 0.000 0.181 265 N C 1.710 177.323 175.510 0.172 0.000 1.017 265 N CA 1.141 54.227 53.050 0.061 0.000 0.866 265 N CB -0.074 38.412 38.487 -0.001 0.000 0.985 265 N HN 0.370 nan 8.380 nan 0.000 0.429 266 W N 0.249 121.534 121.300 -0.025 0.000 2.630 266 W HA 0.192 4.852 4.660 -0.000 0.000 0.271 266 W C 1.998 178.496 176.519 -0.035 0.000 1.244 266 W CA 0.375 57.702 57.345 -0.030 0.000 1.353 266 W CB 0.173 29.649 29.460 0.027 0.000 1.080 266 W HN 0.083 nan 8.180 nan 0.000 0.594 267 A N -0.307 122.649 122.820 0.228 0.000 1.917 267 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 267 A C 1.768 179.417 177.584 0.107 0.000 1.182 267 A CA 2.098 54.199 52.037 0.106 0.000 0.633 267 A CB -1.316 17.712 19.000 0.046 0.000 0.819 267 A HN 0.187 nan 8.150 nan 0.000 0.448 268 S N -1.448 114.314 115.700 0.104 0.000 2.528 268 S HA -0.165 4.305 4.470 -0.000 0.000 0.244 268 S C 1.910 176.515 174.600 0.009 0.000 0.982 268 S CA 1.534 59.779 58.200 0.076 0.000 0.953 268 S CB -0.305 62.934 63.200 0.065 0.000 0.754 268 S HN 0.618 nan 8.310 nan 0.000 0.529 269 Q N 0.326 120.065 119.800 -0.102 0.000 2.339 269 Q HA 0.315 4.655 4.340 -0.000 0.000 0.205 269 Q C 1.593 177.291 176.000 -0.503 0.000 0.925 269 Q CA 1.205 56.711 55.803 -0.495 0.000 0.898 269 Q CB -0.128 27.885 28.738 -1.208 0.000 1.013 269 Q HN 0.602 nan 8.270 nan 0.000 0.504 270 I N -1.653 118.812 120.570 -0.175 0.000 3.904 270 I HA 0.262 4.432 4.170 -0.000 0.000 0.333 270 I C -0.320 175.720 176.117 -0.128 0.000 1.361 270 I CA 0.337 61.624 61.300 -0.021 0.000 1.116 270 I CB -0.407 37.679 38.000 0.143 0.000 1.028 270 I HN 0.229 nan 8.210 nan 0.000 0.398 271 Y N 0.921 121.192 120.300 -0.049 0.000 3.007 271 Y HA 0.271 4.821 4.550 -0.000 0.000 0.243 271 Y C -2.475 173.412 175.900 -0.023 0.000 0.892 271 Y CA -2.116 55.974 58.100 -0.018 0.000 1.136 271 Y CB 1.059 39.512 38.460 -0.012 0.000 1.205 271 Y HN 0.216 nan 8.280 nan 0.000 0.618 272 P HA 0.128 nan 4.420 nan 0.000 0.257 272 P C 0.769 178.103 177.300 0.056 0.000 1.269 272 P CA 1.331 64.452 63.100 0.036 0.000 1.122 272 P CB 0.586 32.284 31.700 -0.002 0.000 1.285 273 G N 3.593 112.434 108.800 0.067 0.000 4.178 273 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.188 273 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.188 273 G C 0.093 175.018 174.900 0.042 0.000 0.968 273 G CA -0.204 44.931 45.100 0.059 0.000 0.965 273 G HN 0.524 nan 8.290 nan 0.000 0.396 274 I N 2.289 122.887 120.570 0.048 0.000 2.892 274 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 274 I C -0.401 175.719 176.117 0.005 0.000 1.205 274 I CA -0.156 61.152 61.300 0.013 0.000 1.409 274 I CB 0.806 38.803 38.000 -0.006 0.000 1.367 274 I HN 0.247 nan 8.210 nan 0.000 0.597 275 K N 5.936 126.330 120.400 -0.010 0.000 2.507 275 K HA 0.355 4.675 4.320 -0.000 0.000 0.251 275 K C -0.857 175.726 176.600 -0.029 0.000 0.943 275 K CA -0.880 55.398 56.287 -0.015 0.000 0.794 275 K CB 2.137 34.629 32.500 -0.015 0.000 1.188 275 K HN 0.391 nan 8.250 nan 0.000 0.428 276 V N 3.434 123.329 119.914 -0.031 0.000 3.578 276 V HA 0.058 4.178 4.120 -0.000 0.000 0.290 276 V C 1.699 177.763 176.094 -0.050 0.000 1.376 276 V CA 0.289 62.561 62.300 -0.046 0.000 1.083 276 V CB -0.417 31.379 31.823 -0.044 0.000 0.911 276 V HN 0.823 nan 8.190 nan 0.000 0.433 277 R N 0.331 120.808 120.500 -0.039 0.000 2.115 277 R HA -0.261 4.079 4.340 -0.000 0.000 0.239 277 R C 2.402 178.674 176.300 -0.046 0.000 1.133 277 R CA 2.560 58.637 56.100 -0.039 0.000 0.935 277 R CB -0.875 29.407 30.300 -0.030 0.000 0.853 277 R HN 0.628 nan 8.270 nan 0.000 0.433 278 Q N 0.702 120.474 119.800 -0.047 0.000 2.449 278 Q HA -0.128 4.212 4.340 -0.000 0.000 0.214 278 Q C 1.893 177.849 176.000 -0.072 0.000 0.986 278 Q CA 1.748 57.519 55.803 -0.053 0.000 0.893 278 Q CB -0.396 28.313 28.738 -0.049 0.000 0.940 278 Q HN 0.278 nan 8.270 nan 0.000 0.477 279 L N -1.032 120.141 121.223 -0.084 0.000 2.470 279 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 279 L C 2.295 179.103 176.870 -0.103 0.000 1.071 279 L CA 1.448 56.219 54.840 -0.115 0.000 0.850 279 L CB 0.358 42.333 42.059 -0.141 0.000 1.040 279 L HN 0.323 nan 8.230 nan 0.000 0.475 280 S N -0.135 115.519 115.700 -0.077 0.000 2.547 280 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 280 S C 2.076 176.642 174.600 -0.057 0.000 0.980 280 S CA 1.074 59.236 58.200 -0.063 0.000 0.941 280 S CB -0.368 62.801 63.200 -0.051 0.000 0.763 280 S HN 0.554 nan 8.310 nan 0.000 0.532 281 K N 1.335 121.700 120.400 -0.059 0.000 2.044 281 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 281 K C 1.730 178.298 176.600 -0.053 0.000 1.045 281 K CA 0.955 57.212 56.287 -0.050 0.000 0.951 281 K CB -1.316 31.157 32.500 -0.046 0.000 0.738 281 K HN 0.261 nan 8.250 nan 0.000 0.443 282 L N 0.681 121.862 121.223 -0.070 0.000 2.551 282 L HA 0.033 4.373 4.340 -0.000 0.000 0.230 282 L C 1.875 178.706 176.870 -0.064 0.000 1.163 282 L CA 1.437 56.233 54.840 -0.073 0.000 0.826 282 L CB -0.407 41.588 42.059 -0.108 0.000 0.943 282 L HN 0.534 nan 8.230 nan 0.000 0.452 283 L N -3.211 117.976 121.223 -0.061 0.000 2.766 283 L HA 0.281 4.621 4.340 -0.000 0.000 0.242 283 L C 1.945 178.794 176.870 -0.034 0.000 1.136 283 L CA 0.478 55.289 54.840 -0.048 0.000 0.933 283 L CB -0.380 41.645 42.059 -0.057 0.000 1.241 283 L HN -0.064 nan 8.230 nan 0.000 0.522 284 R N 0.738 121.218 120.500 -0.033 0.000 2.341 284 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 284 R C 1.262 177.551 176.300 -0.020 0.000 1.082 284 R CA 0.636 56.721 56.100 -0.026 0.000 1.017 284 R CB -0.369 29.916 30.300 -0.026 0.000 0.860 284 R HN 0.620 nan 8.270 nan 0.000 0.473 285 G N -0.777 108.013 108.800 -0.018 0.000 2.525 285 G HA2 0.053 4.013 3.960 -0.000 0.000 0.276 285 G HA3 0.053 4.013 3.960 -0.000 0.000 0.276 285 G C -0.001 174.893 174.900 -0.010 0.000 1.388 285 G CA 0.135 45.227 45.100 -0.012 0.000 1.050 285 G HN 0.283 nan 8.290 nan 0.000 0.520 286 T N -2.256 112.294 114.554 -0.007 0.000 3.741 286 T HA 0.493 4.843 4.350 -0.000 0.000 0.242 286 T C -0.122 174.576 174.700 -0.002 0.000 1.042 286 T CA -0.704 61.394 62.100 -0.005 0.000 1.278 286 T CB 0.281 69.146 68.868 -0.005 0.000 0.994 286 T HN 0.364 nan 8.240 nan 0.000 0.594 287 K N 1.333 121.732 120.400 -0.001 0.000 2.148 287 K HA 0.826 5.146 4.320 -0.000 0.000 0.239 287 K C 0.451 177.055 176.600 0.006 0.000 1.018 287 K CA -0.706 55.583 56.287 0.003 0.000 0.923 287 K CB 0.575 33.077 32.500 0.004 0.000 1.117 287 K HN 0.423 nan 8.250 nan 0.000 0.477 288 A N 1.306 124.131 122.820 0.009 0.000 2.477 288 A HA 0.109 4.429 4.320 -0.000 0.000 0.246 288 A C 1.082 178.676 177.584 0.017 0.000 1.078 288 A CA -0.154 51.890 52.037 0.012 0.000 0.770 288 A CB -0.432 18.575 19.000 0.012 0.000 1.011 288 A HN 0.774 nan 8.150 nan 0.000 0.494 289 L N 1.768 123.002 121.223 0.019 0.000 2.021 289 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 289 L C 1.728 178.619 176.870 0.034 0.000 1.074 289 L CA 1.911 56.767 54.840 0.026 0.000 0.760 289 L CB -0.915 41.161 42.059 0.027 0.000 0.889 289 L HN 0.854 nan 8.230 nan 0.000 0.433 290 T N -1.025 113.547 114.554 0.030 0.000 3.414 290 T HA 0.391 4.741 4.350 -0.000 0.000 0.304 290 T C -0.215 174.503 174.700 0.030 0.000 1.241 290 T CA -0.327 61.792 62.100 0.032 0.000 1.076 290 T CB 0.280 69.164 68.868 0.026 0.000 1.134 290 T HN 0.287 nan 8.240 nan 0.000 0.759 291 E N 1.654 121.876 120.200 0.037 0.000 2.378 291 E HA 0.445 4.795 4.350 -0.000 0.000 0.283 291 E C -1.486 175.145 176.600 0.051 0.000 0.979 291 E CA -0.880 55.541 56.400 0.035 0.000 0.795 291 E CB 1.941 31.656 29.700 0.026 0.000 1.221 291 E HN 0.258 nan 8.360 nan 0.000 0.428 292 V N 4.824 124.770 119.914 0.053 0.000 2.546 292 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 292 V C 0.415 176.549 176.094 0.067 0.000 1.050 292 V CA -0.342 62.005 62.300 0.079 0.000 0.981 292 V CB 1.227 33.095 31.823 0.075 0.000 0.990 292 V HN 0.610 nan 8.190 nan 0.000 0.474 293 I N 4.451 125.069 120.570 0.081 0.000 3.297 293 I HA 0.194 4.364 4.170 -0.000 0.000 0.321 293 I C -1.583 174.542 176.117 0.015 0.000 1.503 293 I CA -0.821 60.500 61.300 0.034 0.000 0.929 293 I CB 0.386 38.386 38.000 0.000 0.000 1.531 293 I HN 0.445 nan 8.210 nan 0.000 0.599 294 P HA -0.153 nan 4.420 nan 0.000 0.226 294 P C 1.700 179.004 177.300 0.007 0.000 1.146 294 P CA 0.528 63.663 63.100 0.058 0.000 0.773 294 P CB 0.910 32.764 31.700 0.257 0.000 0.772 295 L N 1.211 122.438 121.223 0.007 0.000 2.091 295 L HA -0.202 4.138 4.340 -0.000 0.000 0.246 295 L C 0.595 177.455 176.870 -0.016 0.000 1.105 295 L CA 2.304 57.143 54.840 -0.001 0.000 0.840 295 L CB -2.329 39.728 42.059 -0.003 0.000 0.938 295 L HN -0.007 nan 8.230 nan 0.000 0.443 296 T N 1.322 115.857 114.554 -0.032 0.000 2.298 296 T HA -0.185 4.165 4.350 -0.000 0.000 0.188 296 T C 1.254 175.937 174.700 -0.029 0.000 1.147 296 T CA 0.574 62.653 62.100 -0.036 0.000 2.896 296 T CB -0.446 68.390 68.868 -0.053 0.000 0.898 296 T HN 0.384 nan 8.240 nan 0.000 0.347 297 E N 1.978 122.168 120.200 -0.017 0.000 2.085 297 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 297 E C 2.183 178.773 176.600 -0.016 0.000 0.994 297 E CA 1.044 57.438 56.400 -0.010 0.000 0.801 297 E CB -0.007 29.689 29.700 -0.006 0.000 0.743 297 E HN 0.791 nan 8.360 nan 0.000 0.453 298 E N 0.847 121.034 120.200 -0.021 0.000 2.204 298 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 298 E C 1.725 178.305 176.600 -0.033 0.000 0.990 298 E CA 1.115 57.501 56.400 -0.024 0.000 0.821 298 E CB 0.036 29.721 29.700 -0.024 0.000 0.750 298 E HN 0.159 nan 8.360 nan 0.000 0.477 299 A N 1.230 124.024 122.820 -0.045 0.000 1.874 299 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 299 A C 2.022 179.568 177.584 -0.063 0.000 1.189 299 A CA 1.174 53.170 52.037 -0.068 0.000 0.615 299 A CB -0.491 18.450 19.000 -0.099 0.000 0.830 299 A HN 0.303 nan 8.150 nan 0.000 0.443 300 E N -0.435 119.740 120.200 -0.042 0.000 2.273 300 E HA -0.211 4.138 4.350 -0.000 0.000 0.198 300 E C 1.678 178.275 176.600 -0.005 0.000 1.002 300 E CA 0.848 57.243 56.400 -0.008 0.000 0.828 300 E CB -0.224 29.491 29.700 0.025 0.000 0.747 300 E HN 0.385 nan 8.360 nan 0.000 0.491 301 L N 1.162 122.376 121.223 -0.015 0.000 2.027 301 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 301 L C 2.130 178.988 176.870 -0.020 0.000 1.074 301 L CA 1.748 56.580 54.840 -0.013 0.000 0.745 301 L CB -0.493 41.556 42.059 -0.015 0.000 0.898 301 L HN 0.056 nan 8.230 nan 0.000 0.433 302 E N -0.927 119.253 120.200 -0.034 0.000 2.152 302 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 302 E C 2.165 178.737 176.600 -0.046 0.000 0.983 302 E CA 0.608 56.984 56.400 -0.041 0.000 0.818 302 E CB -0.303 29.366 29.700 -0.051 0.000 0.758 302 E HN 0.323 nan 8.360 nan 0.000 0.467 303 L N 1.322 122.514 121.223 -0.051 0.000 1.961 303 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 303 L C 2.331 179.196 176.870 -0.007 0.000 1.072 303 L CA 2.249 57.064 54.840 -0.041 0.000 0.749 303 L CB -0.814 41.231 42.059 -0.024 0.000 0.889 303 L HN 0.051 nan 8.230 nan 0.000 0.432 304 A N -0.447 122.378 122.820 0.010 0.000 1.869 304 A HA -0.354 3.966 4.320 -0.000 0.000 0.218 304 A C 2.289 179.868 177.584 -0.009 0.000 1.203 304 A CA 2.308 54.351 52.037 0.010 0.000 0.638 304 A CB -1.233 17.775 19.000 0.013 0.000 0.831 304 A HN 0.695 nan 8.150 nan 0.000 0.450 305 E N -0.158 120.034 120.200 -0.014 0.000 2.086 305 E HA -0.308 4.042 4.350 -0.000 0.000 0.205 305 E C 1.739 178.321 176.600 -0.030 0.000 1.027 305 E CA 1.899 58.288 56.400 -0.018 0.000 0.830 305 E CB -0.389 29.300 29.700 -0.017 0.000 0.751 305 E HN 0.658 nan 8.360 nan 0.000 0.456 306 N N 0.488 119.164 118.700 -0.041 0.000 2.216 306 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 306 N C 2.052 177.509 175.510 -0.088 0.000 1.017 306 N CA 1.012 54.022 53.050 -0.066 0.000 0.861 306 N CB -0.490 37.956 38.487 -0.068 0.000 0.986 306 N HN 0.246 nan 8.380 nan 0.000 0.428 307 R N 1.396 121.861 120.500 -0.058 0.000 2.140 307 R HA -0.179 4.161 4.340 -0.000 0.000 0.250 307 R C 1.633 177.893 176.300 -0.067 0.000 1.150 307 R CA 1.771 57.840 56.100 -0.052 0.000 0.966 307 R CB -0.049 30.243 30.300 -0.014 0.000 0.869 307 R HN 0.283 nan 8.270 nan 0.000 0.445 308 E N -0.388 119.779 120.200 -0.055 0.000 2.415 308 E HA 0.021 4.371 4.350 -0.000 0.000 0.197 308 E C 1.682 178.249 176.600 -0.056 0.000 1.007 308 E CA 0.029 56.401 56.400 -0.047 0.000 0.890 308 E CB 0.099 29.785 29.700 -0.024 0.000 0.891 308 E HN 0.436 nan 8.360 nan 0.000 0.496 309 I N 0.984 121.506 120.570 -0.081 0.000 2.850 309 I HA -0.215 3.955 4.170 -0.000 0.000 0.266 309 I C 1.416 177.422 176.117 -0.185 0.000 1.257 309 I CA 0.448 61.704 61.300 -0.073 0.000 1.465 309 I CB 0.170 38.131 38.000 -0.065 0.000 1.091 309 I HN 0.207 nan 8.210 nan 0.000 0.467 310 L N 0.595 121.648 121.223 -0.283 0.000 1.973 310 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 310 L C 2.542 179.389 176.870 -0.039 0.000 1.073 310 L CA 1.500 56.112 54.840 -0.380 0.000 0.746 310 L CB -0.751 41.160 42.059 -0.247 0.000 0.891 310 L HN 0.115 nan 8.230 nan 0.000 0.433 311 K N 0.628 121.018 120.400 -0.017 0.000 2.030 311 K HA -0.219 4.101 4.320 -0.000 0.000 0.222 311 K C 0.474 177.123 176.600 0.081 0.000 1.056 311 K CA 1.562 57.865 56.287 0.026 0.000 0.957 311 K CB -0.686 31.815 32.500 0.002 0.000 0.727 311 K HN 0.402 nan 8.250 nan 0.000 0.452 312 E N 3.151 123.403 120.200 0.086 0.000 2.238 312 E HA 0.034 4.384 4.350 -0.000 0.000 0.264 312 E C -2.143 174.586 176.600 0.216 0.000 1.136 312 E CA -1.375 55.094 56.400 0.115 0.000 0.929 312 E CB 0.154 29.909 29.700 0.090 0.000 1.010 312 E HN 0.230 nan 8.360 nan 0.000 0.440 313 P HA -0.036 nan 4.420 nan 0.000 0.275 313 P C 0.102 177.425 177.300 0.039 0.000 1.270 313 P CA -0.306 62.880 63.100 0.144 0.000 0.791 313 P CB 0.639 32.398 31.700 0.098 0.000 1.089 314 V N -2.979 116.855 119.914 -0.133 0.000 3.488 314 V HA 0.232 4.352 4.120 -0.000 0.000 0.291 314 V C 2.069 178.154 176.094 -0.015 0.000 1.163 314 V CA -0.110 62.117 62.300 -0.123 0.000 0.971 314 V CB -0.120 31.517 31.823 -0.311 0.000 1.245 314 V HN 0.741 nan 8.190 nan 0.000 0.456 315 H N 0.567 119.612 119.070 -0.041 0.000 2.462 315 H HA 0.071 4.627 4.556 -0.000 0.000 0.292 315 H C 1.392 176.738 175.328 0.030 0.000 1.049 315 H CA 0.890 56.940 56.048 0.003 0.000 1.334 315 H CB -0.391 29.374 29.762 0.004 0.000 1.404 315 H HN 0.926 nan 8.280 nan 0.000 0.544 316 G N 1.542 110.126 108.800 -0.360 0.000 2.451 316 G HA2 0.167 4.127 3.960 -0.000 0.000 0.287 316 G HA3 0.167 4.127 3.960 -0.000 0.000 0.287 316 G C -0.442 174.323 174.900 -0.224 0.000 0.617 316 G CA 0.517 45.413 45.100 -0.340 0.000 2.108 316 G HN 0.284 nan 8.290 nan 0.000 0.531 317 V N 2.528 122.277 119.914 -0.275 0.000 3.557 317 V HA 0.070 4.190 4.120 -0.000 0.000 0.335 317 V C -1.151 174.990 176.094 0.078 0.000 1.061 317 V CA -0.870 61.409 62.300 -0.036 0.000 1.507 317 V CB 0.156 31.995 31.823 0.026 0.000 0.821 317 V HN 0.530 nan 8.190 nan 0.000 0.496 318 Y N 2.964 123.228 120.300 -0.059 0.000 2.748 318 Y HA 0.484 5.034 4.550 -0.000 0.000 0.359 318 Y C -0.645 175.301 175.900 0.076 0.000 1.030 318 Y CA -2.480 55.641 58.100 0.035 0.000 1.169 318 Y CB 0.573 39.079 38.460 0.077 0.000 1.127 318 Y HN 0.564 nan 8.280 nan 0.000 0.644 319 Y N 4.665 125.015 120.300 0.084 0.000 2.643 319 Y HA 0.119 4.669 4.550 -0.000 0.000 0.353 319 Y C 0.226 176.053 175.900 -0.121 0.000 1.257 319 Y CA -0.065 58.005 58.100 -0.051 0.000 1.779 319 Y CB -0.406 38.121 38.460 0.112 0.000 1.495 319 Y HN 0.539 nan 8.280 nan 0.000 0.466 320 D N 7.553 127.619 120.400 -0.556 0.000 2.371 320 D HA 0.091 4.731 4.640 -0.000 0.000 0.256 320 D C -2.189 173.667 176.300 -0.739 0.000 1.193 320 D CA -1.653 51.948 54.000 -0.666 0.000 0.881 320 D CB 1.820 42.154 40.800 -0.778 0.000 1.143 320 D HN 0.307 nan 8.370 nan 0.000 0.473 321 P HA 0.049 nan 4.420 nan 0.000 0.255 321 P C 0.951 178.069 177.300 -0.304 0.000 1.248 321 P CA 0.091 62.790 63.100 -0.667 0.000 0.807 321 P CB 0.572 31.977 31.700 -0.493 0.000 1.150 322 S N -0.659 114.894 115.700 -0.245 0.000 2.387 322 S HA 0.045 4.515 4.470 -0.000 0.000 0.221 322 S C 0.962 175.481 174.600 -0.135 0.000 1.041 322 S CA 0.515 58.630 58.200 -0.141 0.000 0.959 322 S CB -0.393 62.747 63.200 -0.100 0.000 0.843 322 S HN -0.131 nan 8.310 nan 0.000 0.488 323 K N 3.001 123.293 120.400 -0.179 0.000 2.295 323 K HA 0.217 4.537 4.320 -0.000 0.000 0.270 323 K C -0.423 176.086 176.600 -0.151 0.000 1.011 323 K CA -0.259 55.935 56.287 -0.154 0.000 0.953 323 K CB 0.192 32.582 32.500 -0.182 0.000 0.956 323 K HN 0.381 nan 8.250 nan 0.000 0.477 324 D N 2.489 122.810 120.400 -0.132 0.000 2.210 324 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 324 D C -0.167 176.005 176.300 -0.214 0.000 1.078 324 D CA -0.567 53.346 54.000 -0.145 0.000 0.875 324 D CB 0.859 41.590 40.800 -0.114 0.000 1.175 324 D HN 0.403 nan 8.370 nan 0.000 0.440 325 L N 0.891 121.944 121.223 -0.283 0.000 2.416 325 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 325 L C -0.161 176.435 176.870 -0.456 0.000 1.161 325 L CA -0.659 53.928 54.840 -0.422 0.000 0.845 325 L CB 0.603 42.291 42.059 -0.619 0.000 1.119 325 L HN 0.169 nan 8.230 nan 0.000 0.464 326 I N 2.747 122.957 120.570 -0.601 0.000 2.354 326 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 326 I C 0.517 176.143 176.117 -0.818 0.000 0.989 326 I CA -0.389 60.485 61.300 -0.710 0.000 1.188 326 I CB 1.230 38.706 38.000 -0.872 0.000 1.342 326 I HN 0.841 nan 8.210 nan 0.000 0.457 327 A N 5.745 128.117 122.820 -0.747 0.000 2.306 327 A HA 0.751 5.071 4.320 -0.000 0.000 0.330 327 A C -0.304 176.993 177.584 -0.478 0.000 1.146 327 A CA -0.439 51.167 52.037 -0.719 0.000 0.827 327 A CB 1.392 19.584 19.000 -1.346 0.000 1.178 327 A HN 0.779 nan 8.150 nan 0.000 0.490 328 E N 1.013 121.105 120.200 -0.180 0.000 2.321 328 E HA 0.534 4.884 4.350 -0.000 0.000 0.281 328 E C -1.662 175.028 176.600 0.151 0.000 0.910 328 E CA -0.335 56.064 56.400 -0.002 0.000 0.770 328 E CB 1.526 31.250 29.700 0.040 0.000 1.225 328 E HN 0.633 nan 8.360 nan 0.000 0.417 329 I N 2.920 123.606 120.570 0.193 0.000 2.562 329 I HA 0.358 4.528 4.170 -0.000 0.000 0.301 329 I C -0.480 175.760 176.117 0.205 0.000 1.003 329 I CA -0.933 60.530 61.300 0.271 0.000 1.127 329 I CB 1.728 39.945 38.000 0.362 0.000 1.304 329 I HN 0.311 nan 8.210 nan 0.000 0.446 330 Q N 4.508 124.416 119.800 0.180 0.000 2.323 330 Q HA 0.356 4.696 4.340 -0.000 0.000 0.271 330 Q C -1.020 174.925 176.000 -0.092 0.000 1.048 330 Q CA -0.921 54.909 55.803 0.045 0.000 0.792 330 Q CB 2.743 31.477 28.738 -0.007 0.000 1.280 330 Q HN 0.492 nan 8.270 nan 0.000 0.441 331 K N 1.621 121.849 120.400 -0.286 0.000 2.349 331 K HA 0.049 4.369 4.320 -0.000 0.000 0.288 331 K C 0.342 176.626 176.600 -0.526 0.000 1.058 331 K CA 0.358 56.179 56.287 -0.777 0.000 0.953 331 K CB 0.710 32.815 32.500 -0.659 0.000 0.997 331 K HN 0.478 nan 8.250 nan 0.000 0.477 332 Q N 2.196 121.649 119.800 -0.579 0.000 2.423 332 Q HA 0.272 4.612 4.340 -0.000 0.000 0.231 332 Q C 0.242 176.068 176.000 -0.290 0.000 0.894 332 Q CA 0.895 56.497 55.803 -0.336 0.000 0.938 332 Q CB 1.264 29.873 28.738 -0.215 0.000 1.079 332 Q HN 0.894 nan 8.270 nan 0.000 0.552 333 G N -0.838 107.775 108.800 -0.311 0.000 2.619 333 G HA2 0.089 4.049 3.960 -0.000 0.000 0.146 333 G HA3 0.089 4.049 3.960 -0.000 0.000 0.146 333 G C -1.253 173.554 174.900 -0.155 0.000 1.192 333 G CA -0.660 44.323 45.100 -0.196 0.000 1.063 333 G HN -0.047 nan 8.290 nan 0.000 0.538 334 Q N 0.741 120.492 119.800 -0.082 0.000 2.894 334 Q HA 0.483 4.823 4.340 -0.000 0.000 0.358 334 Q C 0.931 176.927 176.000 -0.007 0.000 1.155 334 Q CA 0.845 56.625 55.803 -0.039 0.000 0.960 334 Q CB 0.326 29.051 28.738 -0.022 0.000 1.428 334 Q HN 1.245 nan 8.270 nan 0.000 0.437 335 G N -1.162 107.642 108.800 0.006 0.000 3.134 335 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.195 335 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.195 335 G C -0.145 174.825 174.900 0.116 0.000 1.054 335 G CA -0.820 44.327 45.100 0.079 0.000 0.828 335 G HN 0.228 nan 8.290 nan 0.000 0.462 336 Q N 0.002 119.792 119.800 -0.016 0.000 2.361 336 Q HA 0.466 4.806 4.340 -0.000 0.000 0.276 336 Q C -0.748 175.183 176.000 -0.115 0.000 1.022 336 Q CA 0.469 56.264 55.803 -0.014 0.000 0.898 336 Q CB 0.740 29.445 28.738 -0.055 0.000 1.246 336 Q HN 0.520 nan 8.270 nan 0.000 0.410 337 W N -0.127 121.190 121.300 0.028 0.000 3.167 337 W HA 0.441 5.101 4.660 -0.000 0.000 0.324 337 W C -0.651 175.933 176.519 0.108 0.000 1.230 337 W CA -0.315 57.086 57.345 0.094 0.000 1.184 337 W CB 1.860 31.444 29.460 0.206 0.000 1.414 337 W HN 0.332 nan 8.180 nan 0.000 0.551 338 T N 1.499 116.240 114.554 0.312 0.000 2.883 338 T HA 0.613 4.963 4.350 -0.000 0.000 0.301 338 T C -1.516 173.326 174.700 0.236 0.000 1.158 338 T CA -0.717 61.471 62.100 0.148 0.000 1.007 338 T CB 1.810 70.575 68.868 -0.171 0.000 1.186 338 T HN 0.303 nan 8.240 nan 0.000 0.499 339 Y N -0.415 119.919 120.300 0.056 0.000 2.669 339 Y HA 0.872 5.422 4.550 -0.000 0.000 0.335 339 Y C -1.326 174.590 175.900 0.027 0.000 1.116 339 Y CA -1.440 56.696 58.100 0.060 0.000 1.081 339 Y CB 1.343 39.865 38.460 0.103 0.000 1.297 339 Y HN 0.528 nan 8.280 nan 0.000 0.484 340 Q N 1.181 121.088 119.800 0.178 0.000 2.320 340 Q HA 0.636 4.976 4.340 -0.000 0.000 0.272 340 Q C -1.772 174.306 176.000 0.129 0.000 1.023 340 Q CA -0.495 55.380 55.803 0.120 0.000 0.855 340 Q CB 3.307 32.137 28.738 0.154 0.000 1.367 340 Q HN 0.718 nan 8.270 nan 0.000 0.406 341 I N 3.292 123.917 120.570 0.092 0.000 2.436 341 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 341 I C -1.237 174.807 176.117 -0.121 0.000 1.010 341 I CA -0.982 60.236 61.300 -0.136 0.000 1.098 341 I CB 0.900 38.832 38.000 -0.112 0.000 1.266 341 I HN 0.684 nan 8.210 nan 0.000 0.434 342 Y N 3.134 123.271 120.300 -0.272 0.000 2.638 342 Y HA 0.451 5.001 4.550 -0.000 0.000 0.335 342 Y C -0.251 175.481 175.900 -0.280 0.000 1.155 342 Y CA -0.938 57.002 58.100 -0.266 0.000 1.046 342 Y CB 1.103 39.431 38.460 -0.221 0.000 1.303 342 Y HN 0.430 nan 8.280 nan 0.000 0.460 343 Q N -0.106 119.720 119.800 0.042 0.000 2.423 343 Q HA 0.259 4.599 4.340 -0.000 0.000 0.231 343 Q C -0.752 175.284 176.000 0.061 0.000 0.894 343 Q CA 0.430 56.204 55.803 -0.048 0.000 0.938 343 Q CB 0.944 29.584 28.738 -0.163 0.000 1.079 343 Q HN 0.645 nan 8.270 nan 0.000 0.552 344 E N 0.995 121.233 120.200 0.063 0.000 2.263 344 E HA 0.344 4.694 4.350 -0.000 0.000 0.268 344 E C -2.700 173.804 176.600 -0.161 0.000 0.884 344 E CA -2.389 54.009 56.400 -0.003 0.000 0.766 344 E CB 1.720 31.415 29.700 -0.008 0.000 1.196 344 E HN -0.103 nan 8.360 nan 0.000 0.416 345 P HA -0.118 nan 4.420 nan 0.000 0.265 345 P C -0.213 176.803 177.300 -0.474 0.000 1.167 345 P CA 0.609 63.240 63.100 -0.782 0.000 0.760 345 P CB -0.018 31.387 31.700 -0.492 0.000 0.783 346 F N -0.091 119.578 119.950 -0.469 0.000 2.890 346 F HA -0.258 4.269 4.527 -0.000 0.000 0.346 346 F C 1.004 176.670 175.800 -0.223 0.000 0.660 346 F CA 1.129 58.937 58.000 -0.320 0.000 1.091 346 F CB -1.623 37.194 39.000 -0.305 0.000 1.535 346 F HN 0.355 nan 8.300 nan 0.000 0.314 347 K N 1.491 121.818 120.400 -0.121 0.000 3.135 347 K HA 0.220 4.540 4.320 -0.000 0.000 0.210 347 K C -0.127 176.429 176.600 -0.073 0.000 1.176 347 K CA -0.158 56.081 56.287 -0.081 0.000 1.064 347 K CB -0.105 32.370 32.500 -0.042 0.000 1.009 347 K HN 0.363 nan 8.250 nan 0.000 0.472 348 N N 0.879 119.539 118.700 -0.067 0.000 2.442 348 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 348 N C 0.984 176.506 175.510 0.019 0.000 1.138 348 N CA -0.139 52.920 53.050 0.016 0.000 0.956 348 N CB 0.793 39.298 38.487 0.031 0.000 1.067 348 N HN 0.055 nan 8.380 nan 0.000 0.474 349 L N -0.081 121.136 121.223 -0.009 0.000 2.141 349 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 349 L C 1.261 178.226 176.870 0.158 0.000 1.094 349 L CA 1.079 55.937 54.840 0.029 0.000 0.763 349 L CB -0.378 41.604 42.059 -0.129 0.000 0.908 349 L HN 0.645 nan 8.230 nan 0.000 0.437 350 K N -0.399 120.104 120.400 0.172 0.000 2.642 350 K HA 0.365 4.685 4.320 -0.000 0.000 0.290 350 K C -1.532 175.188 176.600 0.201 0.000 1.006 350 K CA -0.233 56.215 56.287 0.269 0.000 0.869 350 K CB 2.196 34.907 32.500 0.353 0.000 1.499 350 K HN -0.011 nan 8.250 nan 0.000 0.403 351 T N -1.364 113.278 114.554 0.146 0.000 2.843 351 T HA 0.843 5.193 4.350 -0.000 0.000 0.302 351 T C -0.287 174.193 174.700 -0.367 0.000 1.232 351 T CA -0.532 61.498 62.100 -0.117 0.000 1.009 351 T CB 2.031 70.894 68.868 -0.009 0.000 1.254 351 T HN 0.788 nan 8.240 nan 0.000 0.504 352 G N 0.202 108.379 108.800 -1.039 0.000 2.523 352 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 352 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 352 G C -2.056 172.474 174.900 -0.616 0.000 1.450 352 G CA -1.010 43.629 45.100 -0.769 0.000 0.790 352 G HN 0.864 nan 8.290 nan 0.000 0.496 353 K N -0.581 119.787 120.400 -0.053 0.000 2.259 353 K HA 0.694 5.014 4.320 -0.000 0.000 0.252 353 K C -1.641 175.180 176.600 0.368 0.000 0.936 353 K CA -0.890 55.483 56.287 0.144 0.000 0.810 353 K CB 2.085 34.626 32.500 0.069 0.000 1.143 353 K HN 0.506 nan 8.250 nan 0.000 0.427 354 Y N 2.062 122.545 120.300 0.305 0.000 2.420 354 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 354 Y C -1.460 174.581 175.900 0.235 0.000 1.094 354 Y CA -1.010 57.246 58.100 0.260 0.000 1.126 354 Y CB 1.905 40.500 38.460 0.226 0.000 1.217 354 Y HN 0.727 nan 8.280 nan 0.000 0.462 355 A N 5.308 127.765 122.820 -0.606 0.000 2.408 355 A HA 0.823 5.143 4.320 -0.000 0.000 0.295 355 A C -1.252 175.952 177.584 -0.634 0.000 1.040 355 A CA -0.767 50.983 52.037 -0.478 0.000 0.707 355 A CB 1.161 20.080 19.000 -0.136 0.000 1.235 355 A HN 0.726 nan 8.150 nan 0.000 0.418 356 R N 1.327 121.570 120.500 -0.429 0.000 3.066 356 R HA 0.437 4.777 4.340 -0.000 0.000 0.201 356 R C -0.263 175.989 176.300 -0.082 0.000 1.606 356 R CA 0.481 56.447 56.100 -0.223 0.000 1.062 356 R CB 0.382 30.559 30.300 -0.204 0.000 1.545 356 R HN 1.317 nan 8.270 nan 0.000 0.543 357 M N 1.192 120.766 119.600 -0.044 0.000 2.327 357 M HA 0.480 4.960 4.480 -0.000 0.000 0.353 357 M C 1.140 177.447 176.300 0.012 0.000 1.539 357 M CA 0.781 56.079 55.300 -0.003 0.000 1.039 357 M CB -1.233 31.363 32.600 -0.007 0.000 1.967 357 M HN 0.679 nan 8.290 nan 0.000 0.459 358 R N 3.016 123.536 120.500 0.032 0.000 2.614 358 R HA 0.424 4.764 4.340 -0.000 0.000 0.335 358 R C 1.034 177.345 176.300 0.018 0.000 0.859 358 R CA 1.110 57.229 56.100 0.031 0.000 1.123 358 R CB -1.627 28.695 30.300 0.037 0.000 0.887 358 R HN 2.247 nan 8.270 nan 0.000 0.407 359 G N 0.250 109.061 108.800 0.017 0.000 2.736 359 G HA2 0.388 4.348 3.960 -0.000 0.000 0.152 359 G HA3 0.388 4.348 3.960 -0.000 0.000 0.152 359 G C 1.153 176.063 174.900 0.017 0.000 1.537 359 G CA 0.496 45.605 45.100 0.014 0.000 0.861 359 G HN 1.326 nan 8.290 nan 0.000 0.736 360 A N -0.110 122.721 122.820 0.019 0.000 2.278 360 A HA 0.552 4.872 4.320 -0.000 0.000 0.212 360 A C 0.790 178.392 177.584 0.030 0.000 1.213 360 A CA 1.659 53.710 52.037 0.023 0.000 0.840 360 A CB -1.206 17.806 19.000 0.021 0.000 0.866 360 A HN 1.981 nan 8.150 nan 0.000 0.489 361 H N -2.860 116.227 119.070 0.029 0.000 3.361 361 H HA 0.574 5.130 4.556 -0.000 0.000 0.386 361 H C 0.395 175.734 175.328 0.018 0.000 1.599 361 H CA 0.452 56.519 56.048 0.032 0.000 1.641 361 H CB -0.542 29.244 29.762 0.040 0.000 2.241 361 H HN 0.507 nan 8.280 nan 0.000 0.639 362 T N -0.579 113.984 114.554 0.015 0.000 3.107 362 T HA 0.381 4.730 4.350 -0.000 0.000 0.249 362 T C 1.337 176.034 174.700 -0.004 0.000 1.096 362 T CA 0.957 63.066 62.100 0.014 0.000 1.012 362 T CB -0.766 68.111 68.868 0.015 0.000 0.977 362 T HN 1.415 nan 8.240 nan 0.000 0.527 363 N N 2.099 120.767 118.700 -0.053 0.000 2.434 363 N HA 0.195 4.935 4.740 -0.000 0.000 0.268 363 N C 0.814 176.255 175.510 -0.115 0.000 1.256 363 N CA 0.007 52.981 53.050 -0.126 0.000 0.914 363 N CB -0.037 38.303 38.487 -0.245 0.000 1.088 363 N HN 0.354 nan 8.380 nan 0.000 0.478 364 D N 1.218 121.611 120.400 -0.012 0.000 2.092 364 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 364 D C 2.141 178.443 176.300 0.003 0.000 0.994 364 D CA 1.162 55.254 54.000 0.153 0.000 0.828 364 D CB -0.204 40.738 40.800 0.236 0.000 0.963 364 D HN 0.421 nan 8.370 nan 0.000 0.450 365 V N 1.613 121.483 119.914 -0.075 0.000 2.277 365 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 365 V C 2.488 178.388 176.094 -0.324 0.000 1.067 365 V CA 2.197 64.447 62.300 -0.083 0.000 1.047 365 V CB -0.546 31.209 31.823 -0.114 0.000 0.649 365 V HN 0.234 nan 8.190 nan 0.000 0.447 366 K N -0.089 119.872 120.400 -0.730 0.000 1.963 366 K HA -0.274 4.046 4.320 -0.000 0.000 0.216 366 K C 2.254 178.641 176.600 -0.356 0.000 1.045 366 K CA 2.157 57.922 56.287 -0.870 0.000 0.954 366 K CB -0.401 31.623 32.500 -0.794 0.000 0.732 366 K HN 0.427 nan 8.250 nan 0.000 0.442 367 Q N 0.332 119.976 119.800 -0.260 0.000 2.224 367 Q HA -0.237 4.103 4.340 -0.000 0.000 0.213 367 Q C 2.095 177.718 176.000 -0.627 0.000 0.998 367 Q CA 2.131 57.773 55.803 -0.270 0.000 0.895 367 Q CB -0.299 28.353 28.738 -0.142 0.000 0.926 367 Q HN 0.392 nan 8.270 nan 0.000 0.417 368 L N -0.429 120.352 121.223 -0.736 0.000 2.007 368 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 368 L C 2.275 179.000 176.870 -0.241 0.000 1.073 368 L CA 2.324 56.698 54.840 -0.776 0.000 0.744 368 L CB -1.235 40.588 42.059 -0.393 0.000 0.898 368 L HN 0.123 nan 8.230 nan 0.000 0.435 369 T N -0.621 113.980 114.554 0.078 0.000 2.624 369 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 369 T C 1.703 176.416 174.700 0.022 0.000 1.041 369 T CA 2.130 64.411 62.100 0.301 0.000 1.159 369 T CB -0.257 68.753 68.868 0.238 0.000 0.863 369 T HN 0.537 nan 8.240 nan 0.000 0.434 370 E N 0.591 120.719 120.200 -0.121 0.000 2.026 370 E HA -0.218 4.132 4.350 -0.000 0.000 0.206 370 E C 2.555 178.940 176.600 -0.358 0.000 1.028 370 E CA 1.263 57.528 56.400 -0.225 0.000 0.845 370 E CB -0.499 29.075 29.700 -0.210 0.000 0.772 370 E HN 0.574 nan 8.360 nan 0.000 0.462 371 A N 1.179 123.686 122.820 -0.522 0.000 1.940 371 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 371 A C 2.570 179.979 177.584 -0.292 0.000 1.190 371 A CA 2.021 53.725 52.037 -0.555 0.000 0.647 371 A CB -1.055 17.716 19.000 -0.382 0.000 0.821 371 A HN 0.167 nan 8.150 nan 0.000 0.457 372 V N -0.297 119.471 119.914 -0.244 0.000 2.392 372 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 372 V C 2.604 178.581 176.094 -0.194 0.000 1.059 372 V CA 2.391 64.476 62.300 -0.359 0.000 1.051 372 V CB -0.922 30.663 31.823 -0.397 0.000 0.658 372 V HN 0.705 nan 8.190 nan 0.000 0.455 373 Q N 0.066 119.777 119.800 -0.149 0.000 2.033 373 Q HA -0.161 4.179 4.340 -0.000 0.000 0.196 373 Q C 2.342 178.363 176.000 0.035 0.000 0.970 373 Q CA 1.334 57.132 55.803 -0.010 0.000 0.828 373 Q CB -0.295 28.332 28.738 -0.185 0.000 0.895 373 Q HN 0.602 nan 8.270 nan 0.000 0.440 374 K N 1.074 121.412 120.400 -0.103 0.000 2.360 374 K HA -0.147 4.173 4.320 -0.000 0.000 0.201 374 K C 1.680 178.219 176.600 -0.102 0.000 1.046 374 K CA 0.859 57.094 56.287 -0.086 0.000 0.940 374 K CB 0.004 32.352 32.500 -0.253 0.000 0.748 374 K HN 0.168 nan 8.250 nan 0.000 0.465 375 I N 0.554 121.046 120.570 -0.131 0.000 2.277 375 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 375 I C 1.976 178.069 176.117 -0.041 0.000 1.094 375 I CA 1.050 62.225 61.300 -0.207 0.000 1.393 375 I CB -0.158 37.783 38.000 -0.099 0.000 1.078 375 I HN 0.210 nan 8.210 nan 0.000 0.417 376 T N 0.012 114.612 114.554 0.076 0.000 2.595 376 T HA -0.220 4.130 4.350 -0.000 0.000 0.264 376 T C 1.868 176.508 174.700 -0.100 0.000 1.058 376 T CA 2.231 64.314 62.100 -0.029 0.000 1.166 376 T CB -0.684 68.086 68.868 -0.163 0.000 0.863 376 T HN 0.304 nan 8.240 nan 0.000 0.415 377 T N 2.394 116.967 114.554 0.032 0.000 2.656 377 T HA -0.273 4.077 4.350 -0.000 0.000 0.262 377 T C 1.855 176.505 174.700 -0.082 0.000 1.070 377 T CA 2.054 64.199 62.100 0.075 0.000 1.160 377 T CB -0.645 68.350 68.868 0.212 0.000 0.855 377 T HN 0.575 nan 8.240 nan 0.000 0.456 378 E N 0.870 121.039 120.200 -0.053 0.000 2.013 378 E HA -0.156 4.194 4.350 -0.000 0.000 0.202 378 E C 2.629 179.107 176.600 -0.203 0.000 1.018 378 E CA 1.699 58.036 56.400 -0.106 0.000 0.834 378 E CB -0.451 29.232 29.700 -0.029 0.000 0.770 378 E HN 0.490 nan 8.360 nan 0.000 0.459 379 S N 1.233 116.883 115.700 -0.084 0.000 2.392 379 S HA -0.218 4.252 4.470 -0.000 0.000 0.232 379 S C 2.098 176.590 174.600 -0.179 0.000 1.041 379 S CA 1.217 59.443 58.200 0.044 0.000 1.026 379 S CB -0.418 62.827 63.200 0.076 0.000 0.845 379 S HN 0.203 nan 8.310 nan 0.000 0.465 380 I N 1.104 121.497 120.570 -0.294 0.000 2.090 380 I HA -0.166 4.004 4.170 -0.000 0.000 0.236 380 I C 2.312 178.204 176.117 -0.374 0.000 1.064 380 I CA 1.113 62.153 61.300 -0.433 0.000 1.324 380 I CB -0.673 37.028 38.000 -0.499 0.000 1.044 380 I HN 0.151 nan 8.210 nan 0.000 0.399 381 V N 1.273 120.950 119.914 -0.395 0.000 2.313 381 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 381 V C 2.169 178.080 176.094 -0.305 0.000 1.070 381 V CA 2.171 64.280 62.300 -0.318 0.000 1.057 381 V CB -0.540 31.124 31.823 -0.266 0.000 0.653 381 V HN 0.348 nan 8.190 nan 0.000 0.450 382 I N -2.358 117.876 120.570 -0.559 0.000 2.364 382 I HA -0.090 4.080 4.170 -0.000 0.000 0.241 382 I C 2.247 177.615 176.117 -1.248 0.000 1.082 382 I CA 1.314 62.037 61.300 -0.962 0.000 1.401 382 I CB -0.282 36.772 38.000 -1.577 0.000 1.126 382 I HN 0.316 nan 8.210 nan 0.000 0.429 383 W N 0.538 121.459 121.300 -0.631 0.000 2.762 383 W HA 0.335 4.995 4.660 -0.000 0.000 0.265 383 W C 1.249 177.245 176.519 -0.872 0.000 1.263 383 W CA 0.901 57.783 57.345 -0.772 0.000 1.411 383 W CB -0.481 28.545 29.460 -0.722 0.000 1.065 383 W HN 0.296 nan 8.180 nan 0.000 0.609 384 G N 2.751 111.190 108.800 -0.602 0.000 2.291 384 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.271 384 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.271 384 G C -0.083 174.609 174.900 -0.346 0.000 1.099 384 G CA 0.594 45.442 45.100 -0.419 0.000 0.919 384 G HN 0.335 nan 8.290 nan 0.000 0.496 385 K N -1.766 118.438 120.400 -0.327 0.000 2.610 385 K HA 0.566 4.886 4.320 -0.000 0.000 0.267 385 K C -0.277 176.216 176.600 -0.179 0.000 0.943 385 K CA -0.495 55.662 56.287 -0.217 0.000 0.862 385 K CB 0.367 32.829 32.500 -0.063 0.000 1.376 385 K HN 0.654 nan 8.250 nan 0.000 0.412 386 T N 0.504 114.976 114.554 -0.137 0.000 2.851 386 T HA 0.363 4.713 4.350 -0.000 0.000 0.298 386 T C -1.943 172.680 174.700 -0.129 0.000 0.977 386 T CA -1.139 60.886 62.100 -0.126 0.000 1.126 386 T CB 0.537 69.361 68.868 -0.073 0.000 0.916 386 T HN 0.463 nan 8.240 nan 0.000 0.529 387 P HA 0.284 nan 4.420 nan 0.000 0.282 387 P C -0.602 176.508 177.300 -0.317 0.000 1.249 387 P CA -0.829 62.063 63.100 -0.346 0.000 0.806 387 P CB 0.991 32.375 31.700 -0.526 0.000 0.984 388 K N 2.815 123.036 120.400 -0.298 0.000 2.339 388 K HA 0.216 4.536 4.320 -0.000 0.000 0.286 388 K C -0.679 175.765 176.600 -0.261 0.000 1.050 388 K CA -0.299 55.883 56.287 -0.175 0.000 0.956 388 K CB -0.039 32.364 32.500 -0.162 0.000 0.990 388 K HN 0.230 nan 8.250 nan 0.000 0.475 389 F N 2.829 122.726 119.950 -0.087 0.000 2.370 389 F HA 0.263 4.790 4.527 -0.000 0.000 0.324 389 F C 0.751 176.457 175.800 -0.156 0.000 1.116 389 F CA -0.081 57.859 58.000 -0.100 0.000 1.123 389 F CB 1.202 40.181 39.000 -0.035 0.000 1.238 389 F HN 0.349 nan 8.300 nan 0.000 0.536 390 K N 3.376 123.797 120.400 0.036 0.000 2.687 390 K HA 0.356 4.676 4.320 -0.000 0.000 0.197 390 K C -1.326 175.255 176.600 -0.031 0.000 1.049 390 K CA -0.252 56.007 56.287 -0.046 0.000 1.030 390 K CB 0.526 33.003 32.500 -0.038 0.000 1.261 390 K HN 0.500 nan 8.250 nan 0.000 0.565 391 L N 4.399 125.504 121.223 -0.196 0.000 2.360 391 L HA 0.196 4.536 4.340 -0.000 0.000 0.276 391 L C -1.747 175.114 176.870 -0.015 0.000 1.121 391 L CA -1.487 53.213 54.840 -0.233 0.000 0.845 391 L CB 0.443 42.068 42.059 -0.722 0.000 1.143 391 L HN 0.269 nan 8.230 nan 0.000 0.452 392 P HA 0.301 nan 4.420 nan 0.000 0.214 392 P C -0.536 176.840 177.300 0.127 0.000 1.849 392 P CA 0.201 63.368 63.100 0.113 0.000 1.022 392 P CB 0.676 32.452 31.700 0.128 0.000 1.912 393 I N -0.305 120.349 120.570 0.141 0.000 3.066 393 I HA 0.234 4.404 4.170 -0.000 0.000 0.307 393 I C -0.822 175.279 176.117 -0.025 0.000 1.366 393 I CA -1.277 60.075 61.300 0.086 0.000 0.972 393 I CB 3.279 41.341 38.000 0.103 0.000 1.307 393 I HN -0.047 nan 8.210 nan 0.000 0.470 394 Q N 4.335 124.078 119.800 -0.096 0.000 2.332 394 Q HA 0.078 4.418 4.340 -0.000 0.000 0.263 394 Q C 0.729 176.402 176.000 -0.546 0.000 0.979 394 Q CA 0.160 55.844 55.803 -0.199 0.000 0.885 394 Q CB 1.492 30.180 28.738 -0.083 0.000 1.218 394 Q HN 0.590 nan 8.270 nan 0.000 0.405 395 K N 3.319 123.289 120.400 -0.717 0.000 1.975 395 K HA -0.308 4.012 4.320 -0.000 0.000 0.225 395 K C 1.260 177.584 176.600 -0.459 0.000 1.050 395 K CA 2.490 58.157 56.287 -1.033 0.000 0.992 395 K CB -0.039 32.258 32.500 -0.337 0.000 0.738 395 K HN 0.774 nan 8.250 nan 0.000 0.446 396 E N -0.075 120.032 120.200 -0.155 0.000 2.136 396 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 396 E C 2.040 178.664 176.600 0.040 0.000 1.019 396 E CA 2.346 58.745 56.400 -0.001 0.000 0.819 396 E CB -0.558 29.176 29.700 0.057 0.000 0.739 396 E HN 0.447 nan 8.360 nan 0.000 0.458 397 T N 0.000 114.564 114.554 0.016 0.000 2.708 397 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 397 T C 1.240 176.087 174.700 0.245 0.000 1.037 397 T CA 1.259 63.438 62.100 0.131 0.000 1.146 397 T CB -0.333 68.571 68.868 0.059 0.000 0.865 397 T HN 0.419 nan 8.240 nan 0.000 0.435 398 W N 2.147 123.368 121.300 -0.133 0.000 2.407 398 W HA -0.045 4.615 4.660 -0.000 0.000 0.305 398 W C 1.701 178.236 176.519 0.027 0.000 1.196 398 W CA 0.891 58.199 57.345 -0.062 0.000 1.311 398 W CB -0.208 29.120 29.460 -0.220 0.000 1.135 398 W HN 0.357 nan 8.180 nan 0.000 0.514 399 E N -0.204 120.038 120.200 0.070 0.000 2.339 399 E HA -0.205 4.145 4.350 -0.000 0.000 0.201 399 E C 1.793 178.368 176.600 -0.042 0.000 1.015 399 E CA 1.707 58.046 56.400 -0.101 0.000 0.841 399 E CB -0.160 29.347 29.700 -0.323 0.000 0.754 399 E HN 0.243 nan 8.360 nan 0.000 0.508 400 T N -0.909 113.687 114.554 0.071 0.000 3.033 400 T HA -0.019 4.331 4.350 -0.000 0.000 0.248 400 T C 0.564 175.079 174.700 -0.309 0.000 1.040 400 T CA 0.508 62.561 62.100 -0.079 0.000 1.133 400 T CB 0.014 68.869 68.868 -0.022 0.000 0.895 400 T HN 0.290 nan 8.240 nan 0.000 0.465 401 W N 1.003 122.240 121.300 -0.106 0.000 2.846 401 W HA 0.395 5.055 4.660 -0.000 0.000 0.391 401 W C 1.533 177.913 176.519 -0.232 0.000 1.011 401 W CA -1.922 55.341 57.345 -0.136 0.000 1.832 401 W CB -0.531 29.007 29.460 0.130 0.000 1.151 401 W HN 0.342 nan 8.180 nan 0.000 0.582 402 W N -0.219 120.775 121.300 -0.510 0.000 2.381 402 W HA -0.094 4.566 4.660 -0.000 0.000 0.301 402 W C 1.492 177.805 176.519 -0.343 0.000 1.205 402 W CA 1.737 58.598 57.345 -0.806 0.000 1.285 402 W CB -1.769 26.656 29.460 -1.724 0.000 1.133 402 W HN -0.067 nan 8.180 nan 0.000 0.521 403 T N 0.910 114.406 114.554 -1.764 0.000 3.118 403 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 403 T C 1.491 175.778 174.700 -0.688 0.000 1.166 403 T CA 2.087 63.190 62.100 -1.661 0.000 1.073 403 T CB -0.186 67.701 68.868 -1.636 0.000 0.884 403 T HN 0.389 nan 8.240 nan 0.000 0.550 404 E N -0.727 119.163 120.200 -0.517 0.000 2.075 404 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 404 E C 1.342 177.704 176.600 -0.396 0.000 0.950 404 E CA 0.474 56.581 56.400 -0.488 0.000 0.859 404 E CB -0.334 28.933 29.700 -0.722 0.000 0.846 404 E HN 0.662 nan 8.360 nan 0.000 0.467 405 Y N -0.211 120.099 120.300 0.017 0.000 2.616 405 Y HA -0.004 4.546 4.550 -0.000 0.000 0.296 405 Y C 0.604 176.528 175.900 0.040 0.000 1.154 405 Y CA 0.067 58.184 58.100 0.028 0.000 1.325 405 Y CB -0.348 38.132 38.460 0.034 0.000 1.007 405 Y HN 0.170 nan 8.280 nan 0.000 0.542 406 W N 3.020 124.296 121.300 -0.041 0.000 2.308 406 W HA 0.081 4.741 4.660 -0.000 0.000 0.324 406 W C 0.261 176.742 176.519 -0.063 0.000 1.387 406 W CA 0.447 57.777 57.345 -0.025 0.000 1.250 406 W CB 0.537 29.944 29.460 -0.089 0.000 1.257 406 W HN 0.128 nan 8.180 nan 0.000 0.554 407 Q N 3.954 123.596 119.800 -0.265 0.000 2.089 407 Q HA 0.298 4.638 4.340 -0.000 0.000 0.248 407 Q C -0.530 175.306 176.000 -0.273 0.000 0.828 407 Q CA -0.102 55.614 55.803 -0.145 0.000 1.102 407 Q CB 0.813 29.496 28.738 -0.091 0.000 1.221 407 Q HN 0.409 nan 8.270 nan 0.000 0.455 408 A N -0.572 121.998 122.820 -0.417 0.000 2.384 408 A HA 0.498 4.818 4.320 -0.000 0.000 0.312 408 A C 0.938 178.380 177.584 -0.236 0.000 1.113 408 A CA -0.155 51.563 52.037 -0.532 0.000 0.779 408 A CB 1.065 19.454 19.000 -1.018 0.000 1.307 408 A HN 0.246 nan 8.150 nan 0.000 0.436 409 T N -1.437 112.736 114.554 -0.634 0.000 2.857 409 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 409 T C 0.674 175.260 174.700 -0.191 0.000 1.048 409 T CA 0.830 62.693 62.100 -0.395 0.000 1.139 409 T CB -0.407 68.203 68.868 -0.430 0.000 0.874 409 T HN 0.678 nan 8.240 nan 0.000 0.455 410 W N 0.128 121.587 121.300 0.265 0.000 2.481 410 W HA 0.740 5.400 4.660 -0.000 0.000 0.369 410 W C -0.695 176.051 176.519 0.378 0.000 1.235 410 W CA -1.637 55.857 57.345 0.248 0.000 1.344 410 W CB 0.623 30.195 29.460 0.187 0.000 1.360 410 W HN -0.068 nan 8.180 nan 0.000 0.658 411 I N 3.041 123.989 120.570 0.631 0.000 2.497 411 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 411 I C -1.911 174.265 176.117 0.098 0.000 1.060 411 I CA -2.153 59.331 61.300 0.306 0.000 1.071 411 I CB 2.181 40.156 38.000 -0.041 0.000 1.216 411 I HN -0.046 nan 8.210 nan 0.000 0.442 412 P HA 0.144 nan 4.420 nan 0.000 0.274 412 P C -0.722 176.410 177.300 -0.280 0.000 1.260 412 P CA -0.263 62.862 63.100 0.040 0.000 0.793 412 P CB 0.959 32.829 31.700 0.283 0.000 1.048 413 E N -0.155 119.955 120.200 -0.150 0.000 2.277 413 E HA 0.350 4.700 4.350 -0.000 0.000 0.274 413 E C -0.624 175.922 176.600 -0.090 0.000 1.022 413 E CA 0.081 56.320 56.400 -0.269 0.000 0.853 413 E CB 0.767 30.394 29.700 -0.122 0.000 1.086 413 E HN 0.475 nan 8.360 nan 0.000 0.397 414 W N 0.397 121.632 121.300 -0.109 0.000 3.025 414 W HA 0.487 5.147 4.660 -0.000 0.000 0.343 414 W C -1.309 174.969 176.519 -0.401 0.000 1.246 414 W CA -1.149 56.050 57.345 -0.244 0.000 1.178 414 W CB 0.123 29.342 29.460 -0.402 0.000 1.463 414 W HN 0.476 nan 8.180 nan 0.000 0.578 415 E N 0.515 120.570 120.200 -0.241 0.000 2.352 415 E HA 0.653 5.003 4.350 -0.000 0.000 0.280 415 E C -1.954 174.287 176.600 -0.599 0.000 0.930 415 E CA -0.904 55.273 56.400 -0.371 0.000 0.765 415 E CB 2.101 31.744 29.700 -0.095 0.000 1.219 415 E HN 0.249 nan 8.360 nan 0.000 0.434 416 F N 1.410 121.340 119.950 -0.033 0.000 2.421 416 F HA 0.458 4.985 4.527 -0.000 0.000 0.337 416 F C 0.516 176.308 175.800 -0.013 0.000 1.105 416 F CA -0.968 56.988 58.000 -0.073 0.000 1.049 416 F CB 1.653 40.595 39.000 -0.098 0.000 1.139 416 F HN 0.420 nan 8.300 nan 0.000 0.479 417 V N 0.078 120.080 119.914 0.146 0.000 2.973 417 V HA 0.605 4.725 4.120 -0.000 0.000 0.314 417 V C -0.633 175.526 176.094 0.107 0.000 1.066 417 V CA -0.836 61.529 62.300 0.108 0.000 1.021 417 V CB 1.797 33.667 31.823 0.078 0.000 1.076 417 V HN 0.857 nan 8.190 nan 0.000 0.462 418 N N -0.074 118.677 118.700 0.085 0.000 2.604 418 N HA 0.329 5.069 4.740 -0.000 0.000 0.284 418 N C -0.932 174.614 175.510 0.060 0.000 1.716 418 N CA -0.295 52.796 53.050 0.069 0.000 0.859 418 N CB 1.253 39.780 38.487 0.068 0.000 1.403 418 N HN 0.748 nan 8.380 nan 0.000 0.501 419 T N 1.955 116.546 114.554 0.062 0.000 2.930 419 T HA 0.337 4.687 4.350 -0.000 0.000 0.313 419 T C -2.423 172.312 174.700 0.058 0.000 1.019 419 T CA -1.083 61.053 62.100 0.060 0.000 1.004 419 T CB 1.461 70.371 68.868 0.069 0.000 0.987 419 T HN 0.064 nan 8.240 nan 0.000 0.456 420 P HA 0.081 nan 4.420 nan 0.000 0.269 420 P C -2.690 174.641 177.300 0.053 0.000 1.185 420 P CA -0.771 62.351 63.100 0.037 0.000 0.769 420 P CB -0.094 31.622 31.700 0.027 0.000 0.809 421 P HA 0.216 nan 4.420 nan 0.000 0.298 421 P C 0.445 177.790 177.300 0.074 0.000 1.365 421 P CA -0.538 62.602 63.100 0.067 0.000 0.835 421 P CB 0.879 32.604 31.700 0.041 0.000 0.948 422 L N 3.420 124.715 121.223 0.120 0.000 2.109 422 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 422 L C 2.172 179.140 176.870 0.164 0.000 1.086 422 L CA 1.052 55.967 54.840 0.126 0.000 0.760 422 L CB -1.496 40.665 42.059 0.170 0.000 0.910 422 L HN 0.061 nan 8.230 nan 0.000 0.437 423 V N -0.247 119.797 119.914 0.215 0.000 3.398 423 V HA -0.187 3.933 4.120 -0.000 0.000 0.275 423 V C 1.229 177.444 176.094 0.201 0.000 1.207 423 V CA 0.906 63.358 62.300 0.253 0.000 1.189 423 V CB -1.675 30.308 31.823 0.267 0.000 0.838 423 V HN 0.324 nan 8.190 nan 0.000 0.546 424 K N 1.314 121.769 120.400 0.091 0.000 2.234 424 K HA 0.564 4.884 4.320 -0.000 0.000 0.282 424 K C -0.284 176.274 176.600 -0.070 0.000 1.039 424 K CA -0.299 55.984 56.287 -0.007 0.000 0.928 424 K CB 0.768 33.227 32.500 -0.069 0.000 1.039 424 K HN 0.370 nan 8.250 nan 0.000 0.470 425 L N 0.537 121.672 121.223 -0.148 0.000 2.701 425 L HA 0.330 4.670 4.340 -0.000 0.000 0.242 425 L C 0.442 177.042 176.870 -0.451 0.000 0.746 425 L CA -1.118 53.480 54.840 -0.404 0.000 1.281 425 L CB 0.235 42.334 42.059 0.067 0.000 1.615 425 L HN 0.573 nan 8.230 nan 0.000 0.402 426 W N -0.608 120.755 121.300 0.104 0.000 2.640 426 W HA 0.176 4.835 4.660 -0.000 0.000 0.271 426 W C 1.278 177.866 176.519 0.115 0.000 1.218 426 W CA 0.725 58.117 57.345 0.079 0.000 1.382 426 W CB -0.120 29.377 29.460 0.060 0.000 1.067 426 W HN 0.462 nan 8.180 nan 0.000 0.590 427 Y N 0.000 120.464 120.300 0.273 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 58.192 58.100 0.153 0.000 1.940 427 Y CB 0.000 38.542 38.460 0.137 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758