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 1bqn_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 YQYMDDLLVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VEPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRALS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 I N -0.724 119.852 120.570 0.010 0.000 2.740 2 I HA 0.812 4.982 4.170 0.000 0.000 0.303 2 I C -0.603 175.527 176.117 0.021 0.000 1.044 2 I CA -1.006 60.304 61.300 0.016 0.000 1.064 2 I CB 2.419 40.428 38.000 0.015 0.000 1.249 2 I HN -0.047 nan 8.210 nan 0.000 0.433 3 S N 2.389 118.106 115.700 0.029 0.000 2.279 3 S HA 0.477 4.947 4.470 0.000 0.000 0.176 3 S C -2.561 172.064 174.600 0.042 0.000 1.554 3 S CA -1.008 57.212 58.200 0.033 0.000 1.242 3 S CB -0.016 63.205 63.200 0.034 0.000 1.163 3 S HN 0.602 nan 8.310 nan 0.000 0.449 4 P HA 0.158 nan 4.420 nan 0.000 0.256 4 P C -0.209 177.121 177.300 0.050 0.000 1.189 4 P CA 0.219 63.346 63.100 0.045 0.000 0.808 4 P CB 0.076 31.798 31.700 0.037 0.000 0.793 5 I N 1.629 122.237 120.570 0.063 0.000 3.244 5 I HA 0.246 4.416 4.170 0.000 0.000 0.314 5 I C 0.997 177.153 176.117 0.066 0.000 1.043 5 I CA -0.553 60.786 61.300 0.066 0.000 1.099 5 I CB 0.766 38.816 38.000 0.084 0.000 1.449 5 I HN 0.237 nan 8.210 nan 0.000 0.625 6 E N 0.609 120.848 120.200 0.064 0.000 2.249 6 E HA 0.365 4.715 4.350 0.000 0.000 0.263 6 E C -0.964 175.684 176.600 0.081 0.000 0.950 6 E CA -0.560 55.879 56.400 0.065 0.000 0.827 6 E CB 1.529 31.259 29.700 0.051 0.000 1.220 6 E HN 0.576 nan 8.360 nan 0.000 0.411 7 T N -1.101 113.505 114.554 0.087 0.000 2.902 7 T HA 0.569 4.919 4.350 0.000 0.000 0.283 7 T C -0.384 174.382 174.700 0.109 0.000 1.009 7 T CA -0.881 61.286 62.100 0.111 0.000 1.051 7 T CB 1.010 69.952 68.868 0.123 0.000 0.999 7 T HN 0.141 nan 8.240 nan 0.000 0.474 8 V N 3.656 123.655 119.914 0.142 0.000 2.334 8 V HA 0.317 4.438 4.120 0.000 0.000 0.267 8 V C -2.227 174.007 176.094 0.233 0.000 1.040 8 V CA -1.898 60.490 62.300 0.147 0.000 0.866 8 V CB 0.117 32.030 31.823 0.150 0.000 1.019 8 V HN 0.819 nan 8.190 nan 0.000 0.468 9 P HA 0.034 nan 4.420 nan 0.000 0.256 9 P C -0.400 177.073 177.300 0.289 0.000 1.173 9 P CA 0.361 63.572 63.100 0.186 0.000 0.768 9 P CB 0.259 32.035 31.700 0.127 0.000 0.758 10 V N 5.117 125.081 119.914 0.083 0.000 2.383 10 V HA 0.367 4.487 4.120 0.000 0.000 0.275 10 V C 0.467 176.410 176.094 -0.251 0.000 1.036 10 V CA -0.087 62.035 62.300 -0.298 0.000 0.889 10 V CB 1.146 32.261 31.823 -1.179 0.000 0.985 10 V HN 0.381 nan 8.190 nan 0.000 0.459 11 K N 3.219 123.589 120.400 -0.051 0.000 2.400 11 K HA 0.654 4.974 4.320 0.000 0.000 0.246 11 K C -0.896 175.765 176.600 0.102 0.000 0.995 11 K CA -0.727 55.604 56.287 0.074 0.000 0.840 11 K CB 1.814 34.414 32.500 0.166 0.000 1.293 11 K HN 0.554 nan 8.250 nan 0.000 0.445 12 L N 2.936 124.249 121.223 0.149 0.000 2.500 12 L HA 0.203 4.543 4.340 0.000 0.000 0.272 12 L C 0.894 177.863 176.870 0.165 0.000 1.149 12 L CA -0.101 54.809 54.840 0.116 0.000 0.897 12 L CB 0.002 42.099 42.059 0.064 0.000 1.178 12 L HN 0.677 nan 8.230 nan 0.000 0.473 13 K N 5.252 125.754 120.400 0.169 0.000 2.285 13 K HA 0.113 4.433 4.320 0.000 0.000 0.255 13 K C -1.617 174.980 176.600 -0.004 0.000 1.000 13 K CA -1.109 55.251 56.287 0.121 0.000 0.887 13 K CB -1.230 31.333 32.500 0.105 0.000 0.997 13 K HN 0.551 nan 8.250 nan 0.000 0.510 14 P HA -0.265 nan 4.420 nan 0.000 0.020 14 P C 0.773 178.055 177.300 -0.029 0.000 0.587 14 P CA 1.895 64.939 63.100 -0.092 0.000 1.026 14 P CB -1.337 30.301 31.700 -0.103 0.000 1.884 15 G N -2.308 106.491 108.800 -0.000 0.000 2.196 15 G HA2 -0.369 3.592 3.960 0.000 0.000 0.268 15 G HA3 -0.369 3.592 3.960 0.000 0.000 0.268 15 G C 0.284 175.191 174.900 0.012 0.000 0.975 15 G CA 0.635 45.744 45.100 0.016 0.000 0.648 15 G HN 0.356 nan 8.290 nan 0.000 0.538 16 M N 0.403 120.002 119.600 -0.000 0.000 2.131 16 M HA 0.405 4.885 4.480 0.000 0.000 0.283 16 M C 0.871 177.142 176.300 -0.047 0.000 1.225 16 M CA 0.506 55.797 55.300 -0.015 0.000 1.153 16 M CB 0.229 32.818 32.600 -0.019 0.000 1.380 16 M HN 0.232 nan 8.290 nan 0.000 0.458 17 D N -0.947 119.415 120.400 -0.064 0.000 2.506 17 D HA 0.512 5.152 4.640 0.000 0.000 0.254 17 D C -0.582 175.562 176.300 -0.260 0.000 1.089 17 D CA -0.355 53.577 54.000 -0.114 0.000 1.050 17 D CB 1.548 42.358 40.800 0.017 0.000 1.221 17 D HN 0.642 nan 8.370 nan 0.000 0.589 18 G N 0.477 108.996 108.800 -0.469 0.000 2.476 18 G HA2 0.398 4.359 3.960 0.000 0.000 0.286 18 G HA3 0.398 4.359 3.960 0.000 0.000 0.286 18 G C -2.336 172.521 174.900 -0.071 0.000 1.177 18 G CA -0.945 43.802 45.100 -0.589 0.000 0.870 18 G HN 0.322 nan 8.290 nan 0.000 0.528 19 P HA 0.085 nan 4.420 nan 0.000 0.262 19 P C -0.658 176.747 177.300 0.175 0.000 1.182 19 P CA 0.365 63.533 63.100 0.113 0.000 0.761 19 P CB 0.737 32.519 31.700 0.137 0.000 0.795 20 K N 2.321 122.802 120.400 0.135 0.000 3.122 20 K HA 0.273 4.593 4.320 0.000 0.000 0.193 20 K C -0.016 176.620 176.600 0.061 0.000 1.141 20 K CA -0.613 55.739 56.287 0.108 0.000 0.975 20 K CB 0.701 33.257 32.500 0.093 0.000 1.173 20 K HN 0.225 nan 8.250 nan 0.000 0.546 21 V N 1.167 121.116 119.914 0.059 0.000 3.185 21 V HA 0.102 4.222 4.120 0.000 0.000 0.305 21 V C 0.542 176.577 176.094 -0.099 0.000 1.090 21 V CA -0.292 62.022 62.300 0.024 0.000 1.107 21 V CB 0.533 32.393 31.823 0.063 0.000 1.061 21 V HN 0.295 nan 8.190 nan 0.000 0.480 22 K N 1.689 121.946 120.400 -0.238 0.000 2.221 22 K HA 0.440 4.760 4.320 0.000 0.000 0.258 22 K C -0.505 175.556 176.600 -0.899 0.000 0.944 22 K CA -0.831 55.184 56.287 -0.453 0.000 0.823 22 K CB 1.585 33.846 32.500 -0.398 0.000 1.113 22 K HN 0.669 nan 8.250 nan 0.000 0.431 23 Q N 2.185 121.591 119.800 -0.657 0.000 2.295 23 Q HA 0.129 4.469 4.340 0.000 0.000 0.259 23 Q C -1.169 174.440 176.000 -0.652 0.000 0.976 23 Q CA -0.055 55.349 55.803 -0.665 0.000 0.923 23 Q CB 0.343 28.876 28.738 -0.341 0.000 1.185 23 Q HN 0.375 nan 8.270 nan 0.000 0.410 24 W N 7.199 128.552 121.300 0.089 0.000 2.308 24 W HA 0.216 4.876 4.660 0.000 0.000 0.324 24 W C -1.660 174.882 176.519 0.039 0.000 1.387 24 W CA -1.630 55.784 57.345 0.114 0.000 1.250 24 W CB 0.093 29.698 29.460 0.242 0.000 1.257 24 W HN 0.556 nan 8.180 nan 0.000 0.554 25 P HA 0.275 nan 4.420 nan 0.000 0.272 25 P C -0.844 176.489 177.300 0.055 0.000 1.230 25 P CA 0.134 63.258 63.100 0.039 0.000 0.788 25 P CB 1.228 32.948 31.700 0.033 0.000 0.949 26 L N -1.922 119.292 121.223 -0.016 0.000 2.510 26 L HA 0.599 4.939 4.340 0.000 0.000 0.252 26 L C 0.118 176.930 176.870 -0.096 0.000 1.091 26 L CA -1.117 53.694 54.840 -0.048 0.000 0.888 26 L CB -0.046 41.979 42.059 -0.057 0.000 1.507 26 L HN 0.128 nan 8.230 nan 0.000 0.407 27 T N -0.288 114.184 114.554 -0.137 0.000 2.854 27 T HA -0.037 4.313 4.350 0.000 0.000 0.336 27 T C 0.980 175.581 174.700 -0.164 0.000 1.095 27 T CA 0.598 62.605 62.100 -0.155 0.000 1.118 27 T CB 0.617 69.364 68.868 -0.201 0.000 1.025 27 T HN 0.873 nan 8.240 nan 0.000 0.549 28 E N 1.069 121.182 120.200 -0.144 0.000 2.060 28 E HA -0.149 4.201 4.350 0.000 0.000 0.189 28 E C 2.022 178.509 176.600 -0.188 0.000 0.974 28 E CA 0.930 57.245 56.400 -0.141 0.000 0.808 28 E CB -0.068 29.570 29.700 -0.103 0.000 0.768 28 E HN 0.823 nan 8.360 nan 0.000 0.453 29 E N 0.918 121.002 120.200 -0.193 0.000 2.086 29 E HA -0.282 4.068 4.350 0.000 0.000 0.205 29 E C 2.035 178.373 176.600 -0.437 0.000 1.027 29 E CA 1.896 58.149 56.400 -0.245 0.000 0.830 29 E CB 0.046 29.631 29.700 -0.191 0.000 0.751 29 E HN 0.165 nan 8.360 nan 0.000 0.456 30 K N -0.021 120.091 120.400 -0.480 0.000 2.062 30 K HA -0.025 4.295 4.320 0.000 0.000 0.205 30 K C 2.248 178.616 176.600 -0.387 0.000 1.051 30 K CA 1.209 57.138 56.287 -0.597 0.000 0.941 30 K CB -0.086 32.112 32.500 -0.503 0.000 0.719 30 K HN 0.264 nan 8.250 nan 0.000 0.440 31 I N 1.351 121.762 120.570 -0.265 0.000 2.530 31 I HA -0.302 3.868 4.170 0.000 0.000 0.257 31 I C 2.061 178.060 176.117 -0.198 0.000 1.179 31 I CA 1.264 62.443 61.300 -0.201 0.000 1.440 31 I CB -0.216 37.690 38.000 -0.155 0.000 1.087 31 I HN 0.185 nan 8.210 nan 0.000 0.440 32 K N 1.065 121.328 120.400 -0.227 0.000 1.995 32 K HA -0.024 4.296 4.320 0.000 0.000 0.207 32 K C 2.337 178.808 176.600 -0.216 0.000 1.041 32 K CA 1.193 57.365 56.287 -0.191 0.000 0.942 32 K CB -0.289 32.106 32.500 -0.175 0.000 0.731 32 K HN 0.205 nan 8.250 nan 0.000 0.439 33 A N 1.619 124.225 122.820 -0.356 0.000 2.067 33 A HA -0.206 4.114 4.320 0.000 0.000 0.224 33 A C 1.970 179.436 177.584 -0.197 0.000 1.172 33 A CA 1.571 53.374 52.037 -0.389 0.000 0.662 33 A CB -0.786 17.637 19.000 -0.962 0.000 0.814 33 A HN 0.233 nan 8.150 nan 0.000 0.468 34 L N -0.751 120.366 121.223 -0.176 0.000 2.418 34 L HA -0.053 4.287 4.340 0.000 0.000 0.218 34 L C 2.126 178.982 176.870 -0.023 0.000 1.125 34 L CA 0.613 55.407 54.840 -0.076 0.000 0.835 34 L CB -0.248 41.765 42.059 -0.076 0.000 0.953 34 L HN 0.330 nan 8.230 nan 0.000 0.454 35 V N -1.218 118.662 119.914 -0.057 0.000 2.500 35 V HA -0.127 3.993 4.120 0.000 0.000 0.243 35 V C 2.186 178.276 176.094 -0.008 0.000 1.039 35 V CA 1.011 63.293 62.300 -0.029 0.000 1.053 35 V CB -0.469 31.315 31.823 -0.065 0.000 0.695 35 V HN 0.394 nan 8.190 nan 0.000 0.463 36 E N -0.131 120.050 120.200 -0.032 0.000 2.396 36 E HA -0.186 4.164 4.350 0.000 0.000 0.200 36 E C 1.887 178.490 176.600 0.005 0.000 1.023 36 E CA 1.110 57.501 56.400 -0.016 0.000 0.857 36 E CB 0.069 29.756 29.700 -0.022 0.000 0.775 36 E HN 0.656 nan 8.360 nan 0.000 0.525 37 I N -1.164 119.414 120.570 0.014 0.000 2.962 37 I HA -0.148 4.022 4.170 0.000 0.000 0.246 37 I C 2.071 178.204 176.117 0.027 0.000 1.091 37 I CA 0.089 61.403 61.300 0.024 0.000 1.469 37 I CB 0.046 38.070 38.000 0.039 0.000 1.324 37 I HN 0.145 nan 8.210 nan 0.000 0.461 38 C N 0.711 120.069 119.300 0.097 0.000 2.401 38 C HA -0.158 4.302 4.460 0.000 0.000 0.286 38 C C 2.726 177.774 174.990 0.096 0.000 1.332 38 C CA 1.759 60.885 59.018 0.181 0.000 1.795 38 C CB -1.287 26.799 27.740 0.577 0.000 1.922 38 C HN 0.559 nan 8.230 nan 0.000 0.520 39 T N 0.105 114.715 114.554 0.094 0.000 2.901 39 T HA -0.079 4.271 4.350 0.000 0.000 0.252 39 T C 1.589 176.270 174.700 -0.031 0.000 1.035 39 T CA 0.882 63.015 62.100 0.054 0.000 1.142 39 T CB -0.223 68.675 68.868 0.050 0.000 0.869 39 T HN 0.623 nan 8.240 nan 0.000 0.442 40 E N 1.062 121.242 120.200 -0.034 0.000 2.204 40 E HA -0.046 4.304 4.350 0.000 0.000 0.195 40 E C 1.919 178.462 176.600 -0.096 0.000 0.990 40 E CA 0.754 57.123 56.400 -0.053 0.000 0.821 40 E CB -0.143 29.535 29.700 -0.037 0.000 0.750 40 E HN 0.414 nan 8.360 nan 0.000 0.477 41 M N 0.345 119.866 119.600 -0.132 0.000 2.465 41 M HA -0.005 4.475 4.480 0.000 0.000 0.249 41 M C 1.880 178.020 176.300 -0.267 0.000 1.130 41 M CA 0.632 55.803 55.300 -0.215 0.000 1.067 41 M CB 0.490 32.950 32.600 -0.232 0.000 1.394 41 M HN -0.049 nan 8.290 nan 0.000 0.483 42 E N 0.640 120.690 120.200 -0.250 0.000 2.250 42 E HA -0.110 4.240 4.350 0.000 0.000 0.192 42 E C 1.409 177.901 176.600 -0.180 0.000 0.986 42 E CA 0.526 56.743 56.400 -0.304 0.000 0.849 42 E CB 0.244 29.769 29.700 -0.291 0.000 0.797 42 E HN 0.498 nan 8.360 nan 0.000 0.482 43 K N 0.948 121.270 120.400 -0.129 0.000 1.973 43 K HA -0.116 4.204 4.320 0.000 0.000 0.212 43 K C 1.674 178.215 176.600 -0.098 0.000 1.047 43 K CA 1.580 57.813 56.287 -0.090 0.000 0.937 43 K CB -0.116 32.343 32.500 -0.070 0.000 0.721 43 K HN 0.128 nan 8.250 nan 0.000 0.440 44 E N 0.127 120.257 120.200 -0.117 0.000 2.494 44 E HA -0.129 4.221 4.350 0.000 0.000 0.209 44 E C 0.835 177.364 176.600 -0.119 0.000 1.185 44 E CA 0.350 56.679 56.400 -0.118 0.000 0.940 44 E CB -0.435 29.174 29.700 -0.151 0.000 0.902 44 E HN 0.594 nan 8.360 nan 0.000 0.577 45 G N 1.375 110.106 108.800 -0.116 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 0.946 175.781 174.900 -0.108 0.000 0.977 45 G CA 1.211 46.254 45.100 -0.095 0.000 0.652 45 G HN 0.363 nan 8.290 nan 0.000 0.539 46 K N -0.112 120.182 120.400 -0.176 0.000 2.001 46 K HA 0.170 4.490 4.320 0.000 0.000 0.208 46 K C 1.732 178.211 176.600 -0.201 0.000 1.048 46 K CA 1.511 57.687 56.287 -0.186 0.000 0.932 46 K CB -0.070 32.197 32.500 -0.387 0.000 0.715 46 K HN 0.757 nan 8.250 nan 0.000 0.437 47 I N -2.269 118.092 120.570 -0.348 0.000 2.982 47 I HA 0.439 4.609 4.170 0.000 0.000 0.312 47 I C -0.785 175.064 176.117 -0.447 0.000 1.041 47 I CA -0.861 60.163 61.300 -0.460 0.000 1.053 47 I CB 2.247 39.836 38.000 -0.684 0.000 1.248 47 I HN -0.191 nan 8.210 nan 0.000 0.471 48 S N 1.456 116.929 115.700 -0.379 0.000 2.535 48 S HA 0.363 4.833 4.470 0.000 0.000 0.272 48 S C -0.977 173.621 174.600 -0.002 0.000 1.149 48 S CA -1.010 57.073 58.200 -0.195 0.000 0.888 48 S CB 2.032 65.169 63.200 -0.106 0.000 1.110 48 S HN 0.540 nan 8.310 nan 0.000 0.463 49 K N 1.429 121.891 120.400 0.103 0.000 2.295 49 K HA 0.481 4.801 4.320 0.000 0.000 0.270 49 K C -0.635 175.957 176.600 -0.012 0.000 1.011 49 K CA -0.036 56.300 56.287 0.081 0.000 0.953 49 K CB 0.244 32.771 32.500 0.045 0.000 0.956 49 K HN 0.400 nan 8.250 nan 0.000 0.477 50 I N -0.282 120.258 120.570 -0.050 0.000 3.002 50 I HA 0.375 4.545 4.170 0.000 0.000 0.310 50 I C 0.716 176.793 176.117 -0.067 0.000 1.087 50 I CA -0.804 60.464 61.300 -0.053 0.000 1.017 50 I CB 1.804 39.773 38.000 -0.051 0.000 1.226 50 I HN 0.655 nan 8.210 nan 0.000 0.443 51 G N 1.002 109.767 108.800 -0.058 0.000 2.574 51 G HA2 0.481 4.441 3.960 0.000 0.000 0.248 51 G HA3 0.481 4.441 3.960 0.000 0.000 0.248 51 G C -1.902 172.954 174.900 -0.073 0.000 1.422 51 G CA -0.584 44.478 45.100 -0.062 0.000 1.051 51 G HN 0.517 nan 8.290 nan 0.000 0.560 52 P HA 0.085 nan 4.420 nan 0.000 0.239 52 P C 0.702 177.952 177.300 -0.083 0.000 1.188 52 P CA 0.655 63.708 63.100 -0.078 0.000 0.794 52 P CB 0.278 31.938 31.700 -0.067 0.000 0.937 53 E N 0.294 120.453 120.200 -0.067 0.000 2.455 53 E HA -0.126 4.224 4.350 0.000 0.000 0.202 53 E C 0.846 177.390 176.600 -0.094 0.000 1.045 53 E CA 0.538 56.901 56.400 -0.062 0.000 0.872 53 E CB -0.830 28.849 29.700 -0.035 0.000 0.792 53 E HN 0.187 nan 8.360 nan 0.000 0.542 54 N N 0.733 119.360 118.700 -0.123 0.000 2.564 54 N HA 0.104 4.844 4.740 0.000 0.000 0.248 54 N C -2.013 173.319 175.510 -0.297 0.000 0.986 54 N CA -2.320 50.612 53.050 -0.196 0.000 0.921 54 N CB 1.205 39.647 38.487 -0.075 0.000 1.136 54 N HN -0.188 nan 8.380 nan 0.000 0.509 55 P HA 0.051 nan 4.420 nan 0.000 0.239 55 P C -0.126 176.976 177.300 -0.331 0.000 1.188 55 P CA 0.191 63.060 63.100 -0.385 0.000 0.794 55 P CB 0.153 31.652 31.700 -0.334 0.000 0.937 56 Y N 1.113 121.446 120.300 0.055 0.000 2.757 56 Y HA 0.131 4.681 4.550 0.000 0.000 0.344 56 Y C 1.418 177.343 175.900 0.042 0.000 1.263 56 Y CA 0.264 58.407 58.100 0.072 0.000 1.493 56 Y CB -0.422 38.130 38.460 0.153 0.000 1.342 56 Y HN 0.001 nan 8.280 nan 0.000 0.627 57 N N -0.967 117.847 118.700 0.189 0.000 2.902 57 N HA 0.601 5.341 4.740 0.000 0.000 0.268 57 N C -1.688 173.878 175.510 0.093 0.000 1.450 57 N CA -0.468 52.639 53.050 0.095 0.000 0.819 57 N CB 2.456 40.945 38.487 0.003 0.000 1.540 57 N HN 0.622 nan 8.380 nan 0.000 0.545 58 T N 1.170 115.737 114.554 0.021 0.000 3.610 58 T HA 0.239 4.589 4.350 0.000 0.000 0.419 58 T C -2.996 171.613 174.700 -0.152 0.000 1.582 58 T CA -0.419 61.646 62.100 -0.057 0.000 1.146 58 T CB 1.719 70.498 68.868 -0.148 0.000 1.460 58 T HN 0.279 nan 8.240 nan 0.000 0.465 59 P HA 0.303 nan 4.420 nan 0.000 0.266 59 P C -1.084 175.864 177.300 -0.585 0.000 1.193 59 P CA -0.204 62.710 63.100 -0.310 0.000 0.770 59 P CB 0.491 32.238 31.700 0.078 0.000 0.836 60 V N 3.317 122.723 119.914 -0.846 0.000 2.760 60 V HA 0.471 4.591 4.120 0.000 0.000 0.309 60 V C -0.273 175.217 176.094 -1.007 0.000 1.077 60 V CA -0.377 61.496 62.300 -0.712 0.000 0.910 60 V CB 1.460 33.098 31.823 -0.308 0.000 1.008 60 V HN 0.382 nan 8.190 nan 0.000 0.424 61 F N 1.191 121.123 119.950 -0.029 0.000 2.977 61 F HA 0.972 5.499 4.527 0.000 0.000 0.317 61 F C 0.499 176.256 175.800 -0.072 0.000 1.425 61 F CA -0.637 57.309 58.000 -0.090 0.000 1.038 61 F CB 0.829 39.716 39.000 -0.190 0.000 1.797 61 F HN 0.657 nan 8.300 nan 0.000 0.442 62 A N 0.655 123.570 122.820 0.159 0.000 2.458 62 A HA 0.605 4.926 4.320 0.000 0.000 0.304 62 A C -1.299 176.498 177.584 0.355 0.000 1.026 62 A CA -0.416 51.727 52.037 0.177 0.000 1.021 62 A CB -0.139 18.821 19.000 -0.067 0.000 1.479 62 A HN 0.501 nan 8.150 nan 0.000 0.385 63 I N 0.508 121.288 120.570 0.349 0.000 3.436 63 I HA 0.589 4.760 4.170 0.000 0.000 0.296 63 I C -0.144 175.986 176.117 0.020 0.000 1.143 63 I CA -1.103 60.312 61.300 0.191 0.000 1.009 63 I CB 2.284 40.349 38.000 0.108 0.000 1.301 63 I HN 0.570 nan 8.210 nan 0.000 0.503 64 K N 1.709 121.967 120.400 -0.236 0.000 2.664 64 K HA 0.214 4.534 4.320 0.000 0.000 0.234 64 K C -0.088 176.374 176.600 -0.229 0.000 0.980 64 K CA -0.503 55.542 56.287 -0.404 0.000 0.996 64 K CB 2.263 34.357 32.500 -0.676 0.000 1.190 64 K HN 0.503 nan 8.250 nan 0.000 0.479 65 K N 1.379 121.683 120.400 -0.161 0.000 1.975 65 K HA -0.089 4.232 4.320 0.000 0.000 0.210 65 K C 2.129 178.641 176.600 -0.146 0.000 1.041 65 K CA 1.407 57.606 56.287 -0.146 0.000 0.942 65 K CB -0.263 32.153 32.500 -0.141 0.000 0.729 65 K HN 0.218 nan 8.250 nan 0.000 0.439 66 K N 0.613 120.934 120.400 -0.132 0.000 2.283 66 K HA -0.016 4.304 4.320 0.000 0.000 0.202 66 K C 0.443 176.984 176.600 -0.098 0.000 1.048 66 K CA 1.923 58.143 56.287 -0.111 0.000 0.948 66 K CB -0.845 31.600 32.500 -0.092 0.000 0.742 66 K HN 0.697 nan 8.250 nan 0.000 0.458 67 D N -3.575 116.752 120.400 -0.122 0.000 3.547 67 D HA 0.115 4.755 4.640 0.000 0.000 0.364 67 D C -1.600 174.596 176.300 -0.173 0.000 1.541 67 D CA 0.287 54.218 54.000 -0.115 0.000 0.860 67 D CB 0.142 40.893 40.800 -0.083 0.000 1.458 67 D HN 0.157 nan 8.370 nan 0.000 0.531 68 S N -0.396 115.208 115.700 -0.159 0.000 2.461 68 S HA 0.644 5.114 4.470 0.000 0.000 0.322 68 S C 0.102 174.595 174.600 -0.179 0.000 1.063 68 S CA 0.404 58.478 58.200 -0.210 0.000 1.120 68 S CB 1.085 64.188 63.200 -0.161 0.000 0.968 68 S HN 0.621 nan 8.310 nan 0.000 0.467 69 T N -0.455 113.961 114.554 -0.229 0.000 3.904 69 T HA 0.433 4.783 4.350 0.000 0.000 0.301 69 T C 0.257 174.850 174.700 -0.178 0.000 0.910 69 T CA 0.423 62.431 62.100 -0.155 0.000 1.207 69 T CB -0.425 68.383 68.868 -0.100 0.000 1.036 69 T HN 1.008 nan 8.240 nan 0.000 0.462 70 K N -0.020 120.243 120.400 -0.228 0.000 2.482 70 K HA 0.694 5.014 4.320 0.000 0.000 0.257 70 K C -1.667 174.735 176.600 -0.330 0.000 0.969 70 K CA -1.022 55.157 56.287 -0.181 0.000 0.842 70 K CB 0.837 33.313 32.500 -0.040 0.000 1.359 70 K HN 0.329 nan 8.250 nan 0.000 0.441 71 W N 1.323 122.602 121.300 -0.035 0.000 2.141 71 W HA 0.671 5.331 4.660 0.000 0.000 0.354 71 W C 0.728 177.231 176.519 -0.028 0.000 1.297 71 W CA -0.176 57.147 57.345 -0.037 0.000 1.380 71 W CB 0.951 30.387 29.460 -0.039 0.000 1.168 71 W HN 0.469 nan 8.180 nan 0.000 0.639 72 R N 1.345 121.980 120.500 0.224 0.000 2.807 72 R HA 0.412 4.752 4.340 0.000 0.000 0.276 72 R C -0.669 175.728 176.300 0.161 0.000 0.979 72 R CA -1.382 54.796 56.100 0.130 0.000 0.928 72 R CB 1.815 32.151 30.300 0.059 0.000 1.191 72 R HN 0.466 nan 8.270 nan 0.000 0.471 73 K N 1.085 121.555 120.400 0.116 0.000 2.177 73 K HA 0.681 5.001 4.320 0.000 0.000 0.238 73 K C -1.025 175.640 176.600 0.108 0.000 1.015 73 K CA -0.645 55.698 56.287 0.093 0.000 0.922 73 K CB 1.142 33.678 32.500 0.060 0.000 1.127 73 K HN 0.437 nan 8.250 nan 0.000 0.469 74 L N 1.284 122.565 121.223 0.097 0.000 2.672 74 L HA 0.403 4.743 4.340 0.000 0.000 0.256 74 L C -1.917 175.018 176.870 0.108 0.000 0.946 74 L CA -0.696 54.253 54.840 0.182 0.000 0.889 74 L CB 2.182 44.454 42.059 0.354 0.000 1.441 74 L HN 0.477 nan 8.230 nan 0.000 0.418 75 V N -0.560 119.429 119.914 0.125 0.000 2.841 75 V HA 0.563 4.683 4.120 0.000 0.000 0.310 75 V C -1.027 175.145 176.094 0.129 0.000 1.090 75 V CA -0.614 61.640 62.300 -0.077 0.000 0.930 75 V CB 1.884 33.390 31.823 -0.529 0.000 1.014 75 V HN 0.750 nan 8.190 nan 0.000 0.425 76 D N 2.228 122.716 120.400 0.147 0.000 2.631 76 D HA 0.416 5.056 4.640 0.000 0.000 0.227 76 D C 0.267 176.645 176.300 0.130 0.000 1.146 76 D CA -0.207 53.967 54.000 0.290 0.000 1.009 76 D CB 0.013 41.112 40.800 0.500 0.000 1.057 76 D HN 0.496 nan 8.370 nan 0.000 0.509 77 F N 0.964 121.026 119.950 0.186 0.000 2.816 77 F HA 0.137 4.664 4.527 0.000 0.000 0.302 77 F C 1.993 177.900 175.800 0.178 0.000 1.178 77 F CA 0.150 58.246 58.000 0.160 0.000 1.421 77 F CB -0.099 39.002 39.000 0.168 0.000 1.114 77 F HN 0.251 nan 8.300 nan 0.000 0.573 78 R N -0.114 120.562 120.500 0.293 0.000 2.244 78 R HA -0.261 4.079 4.340 0.000 0.000 0.252 78 R C 1.828 178.245 176.300 0.194 0.000 1.177 78 R CA 1.656 57.876 56.100 0.200 0.000 1.004 78 R CB -0.208 30.150 30.300 0.096 0.000 0.873 78 R HN 0.247 nan 8.270 nan 0.000 0.469 79 E N 0.112 120.445 120.200 0.222 0.000 2.276 79 E HA -0.035 4.315 4.350 0.000 0.000 0.193 79 E C 1.539 178.263 176.600 0.205 0.000 0.983 79 E CA 0.187 56.699 56.400 0.186 0.000 0.861 79 E CB 0.061 29.862 29.700 0.168 0.000 0.817 79 E HN 0.094 nan 8.360 nan 0.000 0.485 80 L N 0.760 122.158 121.223 0.292 0.000 2.072 80 L HA -0.048 4.292 4.340 0.000 0.000 0.205 80 L C 1.367 178.439 176.870 0.336 0.000 1.079 80 L CA 1.593 56.619 54.840 0.310 0.000 0.752 80 L CB -0.619 41.641 42.059 0.336 0.000 0.906 80 L HN 0.096 nan 8.230 nan 0.000 0.436 81 N N 0.153 119.058 118.700 0.341 0.000 2.058 81 N HA -0.202 4.538 4.740 0.000 0.000 0.191 81 N C 1.678 177.288 175.510 0.167 0.000 1.037 81 N CA 1.435 54.623 53.050 0.231 0.000 0.848 81 N CB -0.421 38.186 38.487 0.200 0.000 1.021 81 N HN 0.312 nan 8.380 nan 0.000 0.422 82 K N 0.196 120.689 120.400 0.155 0.000 2.442 82 K HA -0.039 4.281 4.320 0.000 0.000 0.199 82 K C 1.488 178.151 176.600 0.105 0.000 1.044 82 K CA 0.654 57.009 56.287 0.114 0.000 0.941 82 K CB 0.234 32.795 32.500 0.101 0.000 0.759 82 K HN 0.128 nan 8.250 nan 0.000 0.472 83 R N -0.479 120.096 120.500 0.126 0.000 1.950 83 R HA 0.008 4.348 4.340 0.000 0.000 0.200 83 R C 2.636 179.001 176.300 0.108 0.000 1.476 83 R CA 1.636 57.794 56.100 0.096 0.000 1.145 83 R CB -1.298 29.050 30.300 0.080 0.000 0.942 83 R HN 0.263 nan 8.270 nan 0.000 0.484 84 T N 0.239 114.868 114.554 0.125 0.000 2.595 84 T HA -0.173 4.177 4.350 0.000 0.000 0.264 84 T C 1.722 176.486 174.700 0.107 0.000 1.058 84 T CA 0.989 63.124 62.100 0.059 0.000 1.166 84 T CB -0.549 68.289 68.868 -0.050 0.000 0.863 84 T HN 0.133 nan 8.240 nan 0.000 0.415 85 Q N 1.332 121.173 119.800 0.069 0.000 2.656 85 Q HA -0.122 4.218 4.340 0.000 0.000 0.221 85 Q C 0.196 176.301 176.000 0.175 0.000 0.974 85 Q CA 0.874 56.743 55.803 0.110 0.000 0.959 85 Q CB -0.527 28.214 28.738 0.005 0.000 0.989 85 Q HN 0.571 nan 8.270 nan 0.000 0.579 86 D N -1.221 119.301 120.400 0.203 0.000 2.501 86 D HA 0.072 4.712 4.640 0.000 0.000 0.226 86 D C -0.191 176.278 176.300 0.281 0.000 1.198 86 D CA -0.064 54.045 54.000 0.181 0.000 0.830 86 D CB 0.287 41.153 40.800 0.110 0.000 1.014 86 D HN 0.123 nan 8.370 nan 0.000 0.496 87 F N -1.398 118.651 119.950 0.165 0.000 2.767 87 F HA 0.219 4.746 4.527 0.000 0.000 0.329 87 F C -0.133 175.812 175.800 0.243 0.000 0.912 87 F CA -0.195 57.922 58.000 0.195 0.000 1.115 87 F CB 0.210 39.354 39.000 0.240 0.000 0.936 87 F HN -0.052 nan 8.300 nan 0.000 0.624 88 W N 1.780 123.100 121.300 0.035 0.000 3.269 88 W HA 0.352 5.012 4.660 0.000 0.000 0.413 88 W C 1.605 178.079 176.519 -0.075 0.000 1.057 88 W CA -0.025 57.254 57.345 -0.109 0.000 1.953 88 W CB -0.349 28.993 29.460 -0.196 0.000 1.053 88 W HN 0.133 nan 8.180 nan 0.000 0.753 89 E N -1.048 119.247 120.200 0.157 0.000 2.434 89 E HA -0.011 4.339 4.350 0.000 0.000 0.207 89 E C 1.294 177.934 176.600 0.066 0.000 0.929 89 E CA 0.517 56.985 56.400 0.114 0.000 1.001 89 E CB 0.623 30.407 29.700 0.140 0.000 1.016 89 E HN 0.031 nan 8.360 nan 0.000 0.502 90 V N 0.661 120.609 119.914 0.057 0.000 2.693 90 V HA -0.061 4.060 4.120 0.000 0.000 0.223 90 V C 2.047 178.065 176.094 -0.127 0.000 1.131 90 V CA 0.828 63.137 62.300 0.015 0.000 1.177 90 V CB -0.872 31.022 31.823 0.119 0.000 0.852 90 V HN 0.072 nan 8.190 nan 0.000 0.507 91 Q N -0.210 119.422 119.800 -0.281 0.000 2.197 91 Q HA -0.168 4.172 4.340 0.000 0.000 0.211 91 Q C 0.652 176.359 176.000 -0.488 0.000 0.993 91 Q CA 1.514 57.022 55.803 -0.491 0.000 0.883 91 Q CB -0.017 28.203 28.738 -0.863 0.000 0.916 91 Q HN 0.270 nan 8.270 nan 0.000 0.418 92 L N 0.505 121.457 121.223 -0.452 0.000 2.594 92 L HA 0.406 4.746 4.340 0.000 0.000 0.245 92 L C -0.133 176.658 176.870 -0.132 0.000 1.460 92 L CA -0.028 54.610 54.840 -0.338 0.000 0.865 92 L CB 0.338 42.108 42.059 -0.482 0.000 1.131 92 L HN 0.049 nan 8.230 nan 0.000 0.506 93 G N 1.593 110.342 108.800 -0.084 0.000 2.606 93 G HA2 0.528 4.488 3.960 0.000 0.000 0.252 93 G HA3 0.528 4.488 3.960 0.000 0.000 0.252 93 G C -0.318 174.594 174.900 0.021 0.000 1.206 93 G CA -0.259 44.840 45.100 -0.002 0.000 0.861 93 G HN 0.386 nan 8.290 nan 0.000 0.561 94 I N 1.394 122.020 120.570 0.093 0.000 2.531 94 I HA 0.212 4.383 4.170 0.000 0.000 0.283 94 I C -2.363 173.871 176.117 0.195 0.000 1.083 94 I CA -1.555 59.830 61.300 0.143 0.000 1.071 94 I CB 2.403 40.526 38.000 0.205 0.000 1.210 94 I HN 0.268 nan 8.210 nan 0.000 0.450 95 P HA 0.080 nan 4.420 nan 0.000 0.271 95 P C -0.598 176.557 177.300 -0.242 0.000 1.216 95 P CA -0.085 63.008 63.100 -0.011 0.000 0.776 95 P CB 0.392 32.068 31.700 -0.040 0.000 0.881 96 H N 5.394 124.241 119.070 -0.372 0.000 2.846 96 H HA 0.143 4.699 4.556 0.000 0.000 0.278 96 H C -1.882 173.161 175.328 -0.475 0.000 1.117 96 H CA -1.962 53.648 56.048 -0.730 0.000 1.406 96 H CB 0.437 29.970 29.762 -0.383 0.000 1.445 96 H HN 0.258 nan 8.280 nan 0.000 0.469 97 P HA 0.052 nan 4.420 nan 0.000 0.264 97 P C 0.578 177.556 177.300 -0.536 0.000 1.537 97 P CA -0.155 62.607 63.100 -0.563 0.000 1.189 97 P CB -0.018 31.410 31.700 -0.452 0.000 1.687 98 A N 3.264 125.950 122.820 -0.223 0.000 2.285 98 A HA -0.026 4.294 4.320 0.000 0.000 0.214 98 A C 1.972 179.504 177.584 -0.087 0.000 1.188 98 A CA 1.360 53.376 52.037 -0.034 0.000 0.707 98 A CB -0.875 18.141 19.000 0.026 0.000 0.771 98 A HN 0.537 nan 8.150 nan 0.000 0.488 99 G N -1.332 107.387 108.800 -0.135 0.000 3.088 99 G HA2 0.222 4.182 3.960 0.000 0.000 0.217 99 G HA3 0.222 4.182 3.960 0.000 0.000 0.217 99 G C 1.107 175.930 174.900 -0.129 0.000 1.159 99 G CA 0.465 45.496 45.100 -0.115 0.000 0.760 99 G HN 0.356 nan 8.290 nan 0.000 0.550 100 L N 2.316 123.442 121.223 -0.161 0.000 1.978 100 L HA -0.160 4.180 4.340 0.000 0.000 0.218 100 L C 2.885 179.685 176.870 -0.117 0.000 1.075 100 L CA 2.662 57.415 54.840 -0.145 0.000 0.767 100 L CB -0.681 41.254 42.059 -0.207 0.000 0.890 100 L HN 0.438 nan 8.230 nan 0.000 0.434 101 K N -1.501 118.827 120.400 -0.120 0.000 2.097 101 K HA -0.175 4.145 4.320 0.000 0.000 0.206 101 K C 1.831 178.293 176.600 -0.229 0.000 1.049 101 K CA 1.043 57.221 56.287 -0.181 0.000 0.933 101 K CB -0.528 31.863 32.500 -0.182 0.000 0.717 101 K HN 0.156 nan 8.250 nan 0.000 0.442 102 K N 1.298 121.594 120.400 -0.173 0.000 2.360 102 K HA 0.010 4.330 4.320 0.000 0.000 0.201 102 K C 0.409 176.909 176.600 -0.167 0.000 1.046 102 K CA 0.860 57.050 56.287 -0.161 0.000 0.940 102 K CB -0.058 32.371 32.500 -0.118 0.000 0.748 102 K HN 0.197 nan 8.250 nan 0.000 0.465 103 K N 0.876 121.174 120.400 -0.171 0.000 2.154 103 K HA 0.074 4.394 4.320 0.000 0.000 0.264 103 K C 1.133 177.601 176.600 -0.219 0.000 1.008 103 K CA -0.145 56.046 56.287 -0.159 0.000 0.937 103 K CB 0.880 33.313 32.500 -0.111 0.000 1.002 103 K HN -0.229 nan 8.250 nan 0.000 0.469 104 K N 0.605 120.882 120.400 -0.205 0.000 2.020 104 K HA -0.089 4.232 4.320 0.000 0.000 0.212 104 K C -0.054 176.313 176.600 -0.388 0.000 1.050 104 K CA 1.429 57.563 56.287 -0.255 0.000 0.929 104 K CB 0.187 32.558 32.500 -0.216 0.000 0.714 104 K HN 0.561 nan 8.250 nan 0.000 0.443 105 S N -0.508 114.901 115.700 -0.485 0.000 2.614 105 S HA 0.370 4.840 4.470 0.000 0.000 0.275 105 S C -1.307 173.022 174.600 -0.452 0.000 1.161 105 S CA -1.084 56.718 58.200 -0.664 0.000 0.969 105 S CB 2.432 64.972 63.200 -1.100 0.000 1.059 105 S HN -0.115 nan 8.310 nan 0.000 0.482 106 V N 3.170 122.967 119.914 -0.196 0.000 2.370 106 V HA 0.531 4.651 4.120 0.000 0.000 0.283 106 V C 0.208 176.365 176.094 0.105 0.000 1.023 106 V CA -0.225 62.090 62.300 0.025 0.000 0.857 106 V CB 1.416 33.258 31.823 0.031 0.000 0.985 106 V HN 0.981 nan 8.190 nan 0.000 0.443 107 T N 4.076 118.771 114.554 0.234 0.000 2.948 107 T HA 0.785 5.135 4.350 0.000 0.000 0.285 107 T C -0.484 174.346 174.700 0.217 0.000 1.019 107 T CA -0.520 61.720 62.100 0.233 0.000 1.013 107 T CB 2.049 71.053 68.868 0.226 0.000 1.117 107 T HN 0.385 nan 8.240 nan 0.000 0.533 108 V N 1.682 121.748 119.914 0.254 0.000 2.888 108 V HA 0.582 4.702 4.120 0.000 0.000 0.309 108 V C -1.173 174.984 176.094 0.105 0.000 1.114 108 V CA -0.944 61.478 62.300 0.203 0.000 0.940 108 V CB 1.814 33.817 31.823 0.301 0.000 1.021 108 V HN 0.670 nan 8.190 nan 0.000 0.426 109 L N 1.710 122.963 121.223 0.049 0.000 2.381 109 L HA 0.587 4.927 4.340 0.000 0.000 0.268 109 L C -0.294 176.557 176.870 -0.030 0.000 0.997 109 L CA -0.608 54.230 54.840 -0.004 0.000 0.818 109 L CB 1.995 44.046 42.059 -0.013 0.000 1.310 109 L HN 0.618 nan 8.230 nan 0.000 0.416 110 D N 1.389 121.748 120.400 -0.068 0.000 2.885 110 D HA 0.086 4.727 4.640 0.000 0.000 0.234 110 D C -0.128 176.112 176.300 -0.099 0.000 1.129 110 D CA 0.023 53.960 54.000 -0.104 0.000 0.991 110 D CB 0.172 40.895 40.800 -0.128 0.000 1.137 110 D HN 0.209 nan 8.370 nan 0.000 0.459 111 V N 1.969 121.847 119.914 -0.059 0.000 2.055 111 V HA 0.343 4.464 4.120 0.000 0.000 0.248 111 V C 1.494 177.529 176.094 -0.099 0.000 1.476 111 V CA 0.506 62.785 62.300 -0.034 0.000 1.417 111 V CB 0.400 32.241 31.823 0.030 0.000 1.465 111 V HN 0.567 nan 8.190 nan 0.000 0.502 112 G N 0.435 109.070 108.800 -0.274 0.000 2.797 112 G HA2 0.026 3.986 3.960 0.000 0.000 0.209 112 G HA3 0.026 3.986 3.960 0.000 0.000 0.209 112 G C 0.753 175.212 174.900 -0.735 0.000 1.080 112 G CA -0.054 44.641 45.100 -0.675 0.000 0.897 112 G HN 0.506 nan 8.290 nan 0.000 0.641 113 D N 1.935 122.123 120.400 -0.353 0.000 2.218 113 D HA -0.054 4.586 4.640 0.000 0.000 0.204 113 D C 2.619 178.790 176.300 -0.215 0.000 0.976 113 D CA 1.003 54.880 54.000 -0.206 0.000 0.853 113 D CB -0.117 40.690 40.800 0.011 0.000 0.939 113 D HN 0.318 nan 8.370 nan 0.000 0.481 114 A N 0.580 123.276 122.820 -0.206 0.000 2.194 114 A HA -0.199 4.122 4.320 0.000 0.000 0.220 114 A C 0.885 178.399 177.584 -0.117 0.000 1.162 114 A CA 0.978 52.955 52.037 -0.100 0.000 0.674 114 A CB -0.744 18.201 19.000 -0.092 0.000 0.789 114 A HN 0.255 nan 8.150 nan 0.000 0.470 115 Y N -3.097 116.879 120.300 -0.541 0.000 2.507 115 Y HA 0.329 4.879 4.550 0.000 0.000 0.254 115 Y C 1.012 176.819 175.900 -0.155 0.000 1.171 115 Y CA -1.696 56.149 58.100 -0.425 0.000 1.238 115 Y CB -1.115 37.090 38.460 -0.425 0.000 1.148 115 Y HN 0.269 nan 8.280 nan 0.000 0.525 116 F N 0.866 120.873 119.950 0.096 0.000 2.502 116 F HA -0.084 4.443 4.527 0.000 0.000 0.298 116 F C 2.332 178.205 175.800 0.120 0.000 1.111 116 F CA 0.787 58.848 58.000 0.101 0.000 1.445 116 F CB -0.491 38.543 39.000 0.057 0.000 1.081 116 F HN 0.083 nan 8.300 nan 0.000 0.558 117 S N -1.283 114.603 115.700 0.310 0.000 2.522 117 S HA 0.063 4.533 4.470 0.000 0.000 0.227 117 S C 0.585 175.324 174.600 0.232 0.000 0.986 117 S CA -0.005 58.343 58.200 0.246 0.000 0.929 117 S CB -0.756 62.586 63.200 0.238 0.000 0.769 117 S HN -0.079 nan 8.310 nan 0.000 0.529 118 V N 3.802 123.871 119.914 0.258 0.000 2.383 118 V HA 0.407 4.527 4.120 0.000 0.000 0.275 118 V C -2.419 173.804 176.094 0.214 0.000 1.036 118 V CA -2.125 60.317 62.300 0.235 0.000 0.889 118 V CB 0.875 32.859 31.823 0.268 0.000 0.985 118 V HN 0.158 nan 8.190 nan 0.000 0.459 119 P HA 0.240 nan 4.420 nan 0.000 0.272 119 P C -0.716 176.691 177.300 0.178 0.000 1.230 119 P CA -0.309 62.886 63.100 0.159 0.000 0.788 119 P CB 0.692 32.466 31.700 0.123 0.000 0.949 120 L N 0.755 122.080 121.223 0.170 0.000 2.334 120 L HA 0.541 4.881 4.340 0.000 0.000 0.272 120 L C 0.023 176.994 176.870 0.169 0.000 1.020 120 L CA -0.261 54.694 54.840 0.191 0.000 0.812 120 L CB 0.696 42.848 42.059 0.156 0.000 1.264 120 L HN 0.444 nan 8.230 nan 0.000 0.439 121 D N 2.537 123.068 120.400 0.220 0.000 2.402 121 D HA 0.033 4.673 4.640 0.000 0.000 0.268 121 D C 0.960 177.343 176.300 0.138 0.000 1.294 121 D CA 0.634 54.745 54.000 0.185 0.000 0.945 121 D CB 0.128 41.051 40.800 0.205 0.000 1.112 121 D HN 0.863 nan 8.370 nan 0.000 0.517 122 E N 1.075 121.325 120.200 0.084 0.000 2.113 122 E HA -0.278 4.072 4.350 0.000 0.000 0.210 122 E C 0.908 177.513 176.600 0.009 0.000 1.040 122 E CA 2.049 58.471 56.400 0.037 0.000 0.847 122 E CB -0.003 29.719 29.700 0.035 0.000 0.755 122 E HN 0.734 nan 8.360 nan 0.000 0.459 123 D N -0.837 119.587 120.400 0.038 0.000 2.378 123 D HA -0.123 4.517 4.640 0.000 0.000 0.222 123 D C 1.507 177.795 176.300 -0.021 0.000 0.980 123 D CA 0.567 54.577 54.000 0.016 0.000 0.907 123 D CB -0.138 40.694 40.800 0.053 0.000 0.899 123 D HN 0.250 nan 8.370 nan 0.000 0.527 124 F N 1.503 121.335 119.950 -0.197 0.000 2.419 124 F HA 0.166 4.693 4.527 0.000 0.000 0.283 124 F C 2.137 177.647 175.800 -0.485 0.000 1.044 124 F CA 0.206 58.003 58.000 -0.339 0.000 1.376 124 F CB -0.197 38.706 39.000 -0.162 0.000 1.131 124 F HN -0.361 nan 8.300 nan 0.000 0.585 125 R N 1.279 121.459 120.500 -0.533 0.000 2.351 125 R HA -0.340 4.000 4.340 0.000 0.000 0.266 125 R C 2.218 178.211 176.300 -0.511 0.000 1.119 125 R CA 2.704 58.484 56.100 -0.535 0.000 0.985 125 R CB -0.807 29.371 30.300 -0.204 0.000 0.901 125 R HN 0.534 nan 8.270 nan 0.000 0.475 126 K N -0.516 119.582 120.400 -0.504 0.000 2.218 126 K HA -0.204 4.116 4.320 0.000 0.000 0.205 126 K C 0.903 177.406 176.600 -0.163 0.000 1.046 126 K CA 1.814 57.944 56.287 -0.261 0.000 0.933 126 K CB -0.317 32.104 32.500 -0.131 0.000 0.728 126 K HN 0.273 nan 8.250 nan 0.000 0.454 127 Y N 2.303 122.325 120.300 -0.463 0.000 2.553 127 Y HA 0.052 4.602 4.550 0.000 0.000 0.303 127 Y C 1.427 177.135 175.900 -0.320 0.000 1.194 127 Y CA 0.522 58.330 58.100 -0.487 0.000 1.305 127 Y CB -0.563 37.572 38.460 -0.542 0.000 1.045 127 Y HN 0.281 nan 8.280 nan 0.000 0.514 128 T N -3.388 111.082 114.554 -0.141 0.000 3.085 128 T HA 0.527 4.877 4.350 0.000 0.000 0.264 128 T C 0.886 175.842 174.700 0.427 0.000 1.019 128 T CA -0.040 62.149 62.100 0.148 0.000 0.910 128 T CB -0.186 68.683 68.868 0.000 0.000 1.059 128 T HN 0.187 nan 8.240 nan 0.000 0.542 129 A N 2.266 125.256 122.820 0.284 0.000 2.545 129 A HA 0.515 4.835 4.320 0.000 0.000 0.253 129 A C 0.143 177.916 177.584 0.315 0.000 1.074 129 A CA -0.422 51.768 52.037 0.255 0.000 0.760 129 A CB -0.717 18.375 19.000 0.155 0.000 1.005 129 A HN 0.607 nan 8.150 nan 0.000 0.506 130 F N 0.938 120.924 119.950 0.061 0.000 2.629 130 F HA 0.955 5.482 4.527 0.000 0.000 0.386 130 F C 0.194 175.951 175.800 -0.071 0.000 1.135 130 F CA -1.108 56.873 58.000 -0.032 0.000 1.116 130 F CB 0.721 39.692 39.000 -0.048 0.000 1.426 130 F HN 0.350 nan 8.300 nan 0.000 0.501 131 T N 0.972 115.535 114.554 0.015 0.000 2.889 131 T HA 0.580 4.930 4.350 0.000 0.000 0.315 131 T C -1.091 173.540 174.700 -0.114 0.000 1.291 131 T CA -0.598 61.397 62.100 -0.176 0.000 1.028 131 T CB 1.833 70.600 68.868 -0.168 0.000 1.235 131 T HN 0.593 nan 8.240 nan 0.000 0.491 132 I N 3.109 123.562 120.570 -0.195 0.000 2.433 132 I HA 0.441 4.611 4.170 0.000 0.000 0.292 132 I C -2.301 173.716 176.117 -0.167 0.000 1.001 132 I CA -2.725 58.482 61.300 -0.155 0.000 1.119 132 I CB 2.111 40.014 38.000 -0.163 0.000 1.289 132 I HN 0.333 nan 8.210 nan 0.000 0.438 133 P HA 0.094 nan 4.420 nan 0.000 0.272 133 P C -0.668 176.558 177.300 -0.123 0.000 1.223 133 P CA -0.148 62.875 63.100 -0.129 0.000 0.784 133 P CB 1.037 32.669 31.700 -0.113 0.000 0.923 134 S N 1.277 116.913 115.700 -0.108 0.000 2.537 134 S HA 0.544 5.015 4.470 0.000 0.000 0.301 134 S C 0.145 174.697 174.600 -0.081 0.000 1.092 134 S CA -0.905 57.236 58.200 -0.098 0.000 1.048 134 S CB 0.545 63.689 63.200 -0.093 0.000 1.053 134 S HN 0.233 nan 8.310 nan 0.000 0.501 135 I N 2.336 122.860 120.570 -0.076 0.000 2.692 135 I HA 0.185 4.355 4.170 0.000 0.000 0.284 135 I C 1.186 177.271 176.117 -0.052 0.000 1.159 135 I CA 0.494 61.757 61.300 -0.063 0.000 1.423 135 I CB -0.215 37.748 38.000 -0.062 0.000 1.380 135 I HN 1.010 nan 8.210 nan 0.000 0.580 136 N N 4.097 122.772 118.700 -0.041 0.000 2.710 136 N HA -0.321 4.419 4.740 0.000 0.000 0.249 136 N C 0.398 175.886 175.510 -0.037 0.000 1.059 136 N CA 0.920 53.950 53.050 -0.033 0.000 0.720 136 N CB -1.014 37.455 38.487 -0.029 0.000 0.983 136 N HN 0.790 nan 8.380 nan 0.000 0.544 137 N N -1.412 117.262 118.700 -0.044 0.000 2.686 137 N HA -0.276 4.464 4.740 0.000 0.000 0.249 137 N C 0.569 176.050 175.510 -0.049 0.000 1.082 137 N CA 1.599 54.620 53.050 -0.048 0.000 0.725 137 N CB -0.368 38.095 38.487 -0.039 0.000 1.009 137 N HN 0.744 nan 8.380 nan 0.000 0.545 138 E N -1.107 119.063 120.200 -0.051 0.000 2.004 138 E HA 0.004 4.354 4.350 0.000 0.000 0.194 138 E C 0.300 176.866 176.600 -0.057 0.000 0.981 138 E CA 1.614 57.984 56.400 -0.050 0.000 0.842 138 E CB -0.021 29.649 29.700 -0.049 0.000 0.796 138 E HN 0.487 nan 8.360 nan 0.000 0.477 139 T N 2.723 117.238 114.554 -0.066 0.000 2.919 139 T HA 0.158 4.508 4.350 0.000 0.000 0.302 139 T C -2.286 172.362 174.700 -0.086 0.000 1.031 139 T CA -1.306 60.749 62.100 -0.075 0.000 1.127 139 T CB 0.716 69.535 68.868 -0.082 0.000 0.952 139 T HN 0.067 nan 8.240 nan 0.000 0.540 140 P HA 0.184 nan 4.420 nan 0.000 0.271 140 P C 0.669 177.893 177.300 -0.126 0.000 1.226 140 P CA -0.248 62.792 63.100 -0.100 0.000 0.765 140 P CB 0.227 31.871 31.700 -0.094 0.000 0.835 141 G N 4.178 112.897 108.800 -0.135 0.000 2.341 141 G HA2 -0.037 3.923 3.960 0.000 0.000 0.231 141 G HA3 -0.037 3.923 3.960 0.000 0.000 0.231 141 G C 0.316 175.086 174.900 -0.215 0.000 1.206 141 G CA -0.475 44.525 45.100 -0.167 0.000 0.865 141 G HN 0.536 nan 8.290 nan 0.000 0.515 142 I N 2.047 122.458 120.570 -0.264 0.000 2.347 142 I HA 0.158 4.328 4.170 0.000 0.000 0.294 142 I C 0.972 176.777 176.117 -0.520 0.000 1.090 142 I CA -0.002 61.068 61.300 -0.384 0.000 1.314 142 I CB 0.464 38.221 38.000 -0.404 0.000 1.423 142 I HN 0.348 nan 8.210 nan 0.000 0.503 143 R N 5.871 126.066 120.500 -0.508 0.000 2.229 143 R HA 0.440 4.780 4.340 0.000 0.000 0.332 143 R C -1.490 174.488 176.300 -0.537 0.000 0.989 143 R CA -0.441 55.361 56.100 -0.496 0.000 0.842 143 R CB 0.802 30.926 30.300 -0.294 0.000 1.119 143 R HN 0.350 nan 8.270 nan 0.000 0.456 144 Y N 1.122 120.943 120.300 -0.797 0.000 2.524 144 Y HA 0.339 4.889 4.550 0.000 0.000 0.344 144 Y C 0.228 175.754 175.900 -0.624 0.000 1.012 144 Y CA -0.995 56.614 58.100 -0.819 0.000 1.068 144 Y CB 1.952 39.689 38.460 -1.205 0.000 1.249 144 Y HN 0.494 nan 8.280 nan 0.000 0.468 145 Q N 0.129 119.890 119.800 -0.066 0.000 2.306 145 Q HA 0.470 4.811 4.340 0.000 0.000 0.269 145 Q C -1.846 174.238 176.000 0.140 0.000 1.053 145 Q CA -0.867 54.983 55.803 0.079 0.000 0.879 145 Q CB 1.544 30.292 28.738 0.017 0.000 1.344 145 Q HN 0.677 nan 8.270 nan 0.000 0.464 146 Y N 1.731 122.097 120.300 0.109 0.000 2.334 146 Y HA 0.280 4.830 4.550 0.000 0.000 0.336 146 Y C 0.502 176.400 175.900 -0.004 0.000 0.960 146 Y CA -0.294 57.859 58.100 0.088 0.000 1.164 146 Y CB 1.200 39.716 38.460 0.094 0.000 1.155 146 Y HN 0.713 nan 8.280 nan 0.000 0.478 147 N N 1.819 120.618 118.700 0.164 0.000 2.336 147 N HA -0.027 4.713 4.740 0.000 0.000 0.177 147 N C 0.635 176.244 175.510 0.165 0.000 1.018 147 N CA 0.878 53.991 53.050 0.105 0.000 0.878 147 N CB 0.414 38.927 38.487 0.044 0.000 0.997 147 N HN 0.449 nan 8.380 nan 0.000 0.433 148 V N -1.313 118.764 119.914 0.271 0.000 3.842 148 V HA 0.428 4.548 4.120 0.000 0.000 0.281 148 V C 0.390 176.657 176.094 0.288 0.000 1.228 148 V CA -0.869 61.610 62.300 0.298 0.000 0.897 148 V CB 0.343 32.392 31.823 0.376 0.000 1.257 148 V HN -0.128 nan 8.190 nan 0.000 0.451 149 L N 2.038 123.425 121.223 0.274 0.000 2.278 149 L HA 0.438 4.778 4.340 0.000 0.000 0.287 149 L C -2.352 174.543 176.870 0.042 0.000 1.072 149 L CA -1.500 53.456 54.840 0.193 0.000 0.819 149 L CB 1.168 43.388 42.059 0.269 0.000 1.176 149 L HN 0.503 nan 8.230 nan 0.000 0.435 150 P HA -0.055 nan 4.420 nan 0.000 0.264 150 P C 0.243 177.371 177.300 -0.288 0.000 1.193 150 P CA 0.111 62.797 63.100 -0.690 0.000 0.763 150 P CB 0.543 31.573 31.700 -1.117 0.000 0.810 151 Q N 2.734 122.383 119.800 -0.252 0.000 2.364 151 Q HA -0.124 4.216 4.340 0.000 0.000 0.209 151 Q C 1.828 177.772 176.000 -0.094 0.000 0.977 151 Q CA 1.804 57.405 55.803 -0.338 0.000 0.885 151 Q CB -0.440 28.065 28.738 -0.388 0.000 0.941 151 Q HN 0.681 nan 8.270 nan 0.000 0.464 152 G N 0.436 109.302 108.800 0.110 0.000 2.454 152 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 152 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 152 G C -0.100 174.982 174.900 0.303 0.000 1.217 152 G CA -0.076 45.226 45.100 0.336 0.000 0.799 152 G HN 0.433 nan 8.290 nan 0.000 0.538 153 W N 1.621 122.825 121.300 -0.161 0.000 2.854 153 W HA -0.067 4.593 4.660 0.000 0.000 0.315 153 W C 1.524 178.000 176.519 -0.072 0.000 1.006 153 W CA 0.496 57.668 57.345 -0.289 0.000 1.304 153 W CB 0.499 29.642 29.460 -0.529 0.000 1.158 153 W HN 0.131 nan 8.180 nan 0.000 0.553 154 K N 2.063 122.321 120.400 -0.236 0.000 2.352 154 K HA 0.112 4.432 4.320 0.000 0.000 0.194 154 K C 1.913 178.160 176.600 -0.589 0.000 1.038 154 K CA 0.690 56.809 56.287 -0.281 0.000 1.023 154 K CB 0.019 32.444 32.500 -0.124 0.000 0.840 154 K HN 0.606 nan 8.250 nan 0.000 0.519 155 G N 0.176 108.045 108.800 -1.552 0.000 2.813 155 G HA2 -0.097 3.863 3.960 0.000 0.000 0.209 155 G HA3 -0.097 3.863 3.960 0.000 0.000 0.209 155 G C 1.198 175.535 174.900 -0.938 0.000 1.150 155 G CA 0.149 44.242 45.100 -1.679 0.000 0.785 155 G HN 0.082 nan 8.290 nan 0.000 0.535 156 S N 1.782 117.232 115.700 -0.418 0.000 2.326 156 S HA -0.041 4.429 4.470 0.000 0.000 0.211 156 S C 0.102 174.654 174.600 -0.081 0.000 1.031 156 S CA 1.272 59.512 58.200 0.067 0.000 0.985 156 S CB -0.823 62.594 63.200 0.362 0.000 0.961 156 S HN 0.341 nan 8.310 nan 0.000 0.436 157 P HA -0.048 nan 4.420 nan 0.000 0.226 157 P C 1.012 178.249 177.300 -0.104 0.000 1.146 157 P CA 1.264 64.180 63.100 -0.307 0.000 0.773 157 P CB -0.116 31.487 31.700 -0.162 0.000 0.772 158 A N 0.829 123.602 122.820 -0.078 0.000 1.841 158 A HA -0.179 4.141 4.320 0.000 0.000 0.216 158 A C 2.340 179.906 177.584 -0.030 0.000 1.199 158 A CA 1.623 53.637 52.037 -0.037 0.000 0.621 158 A CB -1.486 17.522 19.000 0.014 0.000 0.835 158 A HN 0.116 nan 8.150 nan 0.000 0.445 159 I N -2.015 118.569 120.570 0.024 0.000 2.045 159 I HA -0.242 3.929 4.170 0.000 0.000 0.233 159 I C 2.297 178.432 176.117 0.029 0.000 1.048 159 I CA 1.926 63.260 61.300 0.055 0.000 1.313 159 I CB -0.587 37.511 38.000 0.164 0.000 1.043 159 I HN 0.409 nan 8.210 nan 0.000 0.393 160 F N 1.823 121.677 119.950 -0.160 0.000 2.549 160 F HA -0.236 4.292 4.527 0.000 0.000 0.295 160 F C 2.402 178.085 175.800 -0.196 0.000 1.124 160 F CA 1.156 59.031 58.000 -0.209 0.000 1.482 160 F CB -0.549 38.200 39.000 -0.419 0.000 1.108 160 F HN 0.159 nan 8.300 nan 0.000 0.602 161 Q N 0.490 120.263 119.800 -0.045 0.000 2.047 161 Q HA -0.319 4.022 4.340 0.000 0.000 0.211 161 Q C 2.431 178.325 176.000 -0.176 0.000 1.005 161 Q CA 3.131 58.896 55.803 -0.062 0.000 0.866 161 Q CB -0.298 28.411 28.738 -0.049 0.000 0.938 161 Q HN 0.600 nan 8.270 nan 0.000 0.414 162 S N 0.461 116.047 115.700 -0.191 0.000 2.414 162 S HA -0.288 4.182 4.470 0.000 0.000 0.238 162 S C 2.068 176.490 174.600 -0.297 0.000 1.055 162 S CA 2.049 60.128 58.200 -0.201 0.000 1.174 162 S CB -1.188 61.912 63.200 -0.167 0.000 1.087 162 S HN 0.507 nan 8.310 nan 0.000 0.428 163 S N 1.957 117.352 115.700 -0.508 0.000 2.402 163 S HA -0.120 4.350 4.470 0.000 0.000 0.233 163 S C 1.808 176.047 174.600 -0.601 0.000 1.030 163 S CA 1.611 59.432 58.200 -0.631 0.000 1.003 163 S CB -0.594 61.983 63.200 -1.039 0.000 0.813 163 S HN 0.399 nan 8.310 nan 0.000 0.477 164 M N 2.614 121.827 119.600 -0.645 0.000 2.080 164 M HA -0.113 4.367 4.480 0.000 0.000 0.260 164 M C 2.059 178.291 176.300 -0.113 0.000 1.068 164 M CA 1.833 57.025 55.300 -0.180 0.000 1.109 164 M CB -1.533 31.098 32.600 0.051 0.000 1.342 164 M HN 0.381 nan 8.290 nan 0.000 0.405 165 T N -0.407 114.072 114.554 -0.125 0.000 2.674 165 T HA -0.190 4.160 4.350 0.000 0.000 0.265 165 T C 1.950 176.585 174.700 -0.107 0.000 1.039 165 T CA 1.573 63.619 62.100 -0.091 0.000 1.150 165 T CB -0.470 68.350 68.868 -0.080 0.000 0.864 165 T HN 0.380 nan 8.240 nan 0.000 0.427 166 K N 0.794 121.121 120.400 -0.122 0.000 2.103 166 K HA -0.033 4.287 4.320 0.000 0.000 0.207 166 K C 2.223 178.726 176.600 -0.162 0.000 1.048 166 K CA 1.251 57.476 56.287 -0.103 0.000 0.930 166 K CB -0.355 32.105 32.500 -0.066 0.000 0.716 166 K HN 0.398 nan 8.250 nan 0.000 0.444 167 I N 0.782 121.269 120.570 -0.138 0.000 2.761 167 I HA -0.207 3.963 4.170 0.000 0.000 0.261 167 I C 1.801 177.820 176.117 -0.163 0.000 1.198 167 I CA 0.606 61.824 61.300 -0.137 0.000 1.482 167 I CB 0.052 38.076 38.000 0.039 0.000 1.100 167 I HN 0.085 nan 8.210 nan 0.000 0.445 168 L N -0.381 120.755 121.223 -0.145 0.000 2.354 168 L HA -0.005 4.335 4.340 0.000 0.000 0.212 168 L C 2.296 179.097 176.870 -0.114 0.000 1.091 168 L CA 0.255 55.001 54.840 -0.156 0.000 0.828 168 L CB -0.356 41.644 42.059 -0.098 0.000 0.973 168 L HN 0.045 nan 8.230 nan 0.000 0.461 169 E N 1.165 121.284 120.200 -0.135 0.000 2.240 169 E HA -0.273 4.077 4.350 0.000 0.000 0.236 169 E C -0.631 175.932 176.600 -0.061 0.000 1.085 169 E CA 2.559 58.897 56.400 -0.104 0.000 0.979 169 E CB -1.375 28.252 29.700 -0.121 0.000 0.845 169 E HN 0.232 nan 8.360 nan 0.000 0.483 170 P HA -0.122 nan 4.420 nan 0.000 0.217 170 P C 1.226 178.573 177.300 0.078 0.000 1.148 170 P CA 1.211 64.324 63.100 0.021 0.000 0.828 170 P CB -0.170 31.541 31.700 0.019 0.000 0.783 171 F N 1.015 120.936 119.950 -0.049 0.000 2.128 171 F HA -0.085 4.442 4.527 0.000 0.000 0.295 171 F C 1.971 177.703 175.800 -0.113 0.000 1.100 171 F CA 1.491 59.414 58.000 -0.129 0.000 1.260 171 F CB -0.461 38.284 39.000 -0.425 0.000 1.009 171 F HN -0.272 nan 8.300 nan 0.000 0.476 172 K N -0.142 120.223 120.400 -0.059 0.000 2.113 172 K HA -0.185 4.136 4.320 0.000 0.000 0.208 172 K C 1.662 178.167 176.600 -0.158 0.000 1.047 172 K CA 1.344 57.566 56.287 -0.107 0.000 0.928 172 K CB -0.214 32.259 32.500 -0.046 0.000 0.716 172 K HN 0.208 nan 8.250 nan 0.000 0.446 173 K N 0.059 120.381 120.400 -0.129 0.000 2.393 173 K HA -0.013 4.307 4.320 0.000 0.000 0.193 173 K C 2.235 178.754 176.600 -0.136 0.000 1.026 173 K CA 0.661 56.882 56.287 -0.111 0.000 1.064 173 K CB 0.218 32.678 32.500 -0.066 0.000 0.833 173 K HN 0.297 nan 8.250 nan 0.000 0.521 174 Q N 1.384 121.060 119.800 -0.206 0.000 2.250 174 Q HA 0.038 4.378 4.340 0.000 0.000 0.200 174 Q C 0.492 176.333 176.000 -0.265 0.000 0.941 174 Q CA 0.817 56.495 55.803 -0.208 0.000 0.872 174 Q CB -0.373 28.226 28.738 -0.231 0.000 0.965 174 Q HN 0.387 nan 8.270 nan 0.000 0.480 175 N N 0.140 118.604 118.700 -0.393 0.000 2.609 175 N HA 0.258 4.998 4.740 0.000 0.000 0.268 175 N C -2.745 172.602 175.510 -0.271 0.000 1.106 175 N CA -1.261 51.577 53.050 -0.353 0.000 0.823 175 N CB 2.386 40.553 38.487 -0.534 0.000 1.263 175 N HN 0.080 nan 8.380 nan 0.000 0.533 176 P HA 0.135 nan 4.420 nan 0.000 0.245 176 P C 0.318 177.565 177.300 -0.087 0.000 1.199 176 P CA 0.552 63.583 63.100 -0.115 0.000 0.807 176 P CB 0.656 32.300 31.700 -0.094 0.000 1.002 177 D N -0.358 119.992 120.400 -0.084 0.000 2.234 177 D HA 0.012 4.652 4.640 0.000 0.000 0.205 177 D C 0.907 177.175 176.300 -0.053 0.000 0.962 177 D CA 0.573 54.534 54.000 -0.064 0.000 0.855 177 D CB -0.301 40.465 40.800 -0.057 0.000 0.951 177 D HN 0.182 nan 8.370 nan 0.000 0.500 178 I N 1.261 121.797 120.570 -0.056 0.000 2.529 178 I HA 0.048 4.218 4.170 0.000 0.000 0.284 178 I C 0.114 176.219 176.117 -0.020 0.000 1.082 178 I CA -0.206 61.080 61.300 -0.023 0.000 1.406 178 I CB 1.025 39.016 38.000 -0.015 0.000 1.405 178 I HN -0.274 nan 8.210 nan 0.000 0.548 179 V N 7.307 127.217 119.914 -0.006 0.000 3.103 179 V HA 0.568 4.688 4.120 0.000 0.000 0.318 179 V C -0.267 175.839 176.094 0.020 0.000 1.114 179 V CA -0.725 61.565 62.300 -0.017 0.000 1.020 179 V CB 2.593 34.383 31.823 -0.055 0.000 1.085 179 V HN 0.483 nan 8.190 nan 0.000 0.446 180 I N 1.264 121.850 120.570 0.027 0.000 2.644 180 I HA 0.402 4.572 4.170 0.000 0.000 0.291 180 I C -1.881 174.324 176.117 0.147 0.000 1.180 180 I CA -0.479 60.868 61.300 0.079 0.000 1.040 180 I CB 2.322 40.362 38.000 0.067 0.000 1.255 180 I HN 0.570 nan 8.210 nan 0.000 0.422 181 Y N 5.688 125.995 120.300 0.012 0.000 2.352 181 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 181 Y C -0.476 175.486 175.900 0.103 0.000 0.992 181 Y CA -1.201 56.916 58.100 0.028 0.000 1.100 181 Y CB 1.694 40.150 38.460 -0.007 0.000 1.192 181 Y HN 0.506 nan 8.280 nan 0.000 0.458 182 Q N 6.365 126.315 119.800 0.249 0.000 2.503 182 Q HA 0.160 4.500 4.340 0.000 0.000 0.227 182 Q C -1.913 174.021 176.000 -0.110 0.000 1.109 182 Q CA -0.428 55.425 55.803 0.082 0.000 0.922 182 Q CB 0.270 29.085 28.738 0.129 0.000 1.249 182 Q HN 0.633 nan 8.270 nan 0.000 0.530 183 Y N 4.285 124.369 120.300 -0.359 0.000 2.352 183 Y HA 0.241 4.791 4.550 0.000 0.000 0.339 183 Y C 0.614 176.494 175.900 -0.034 0.000 0.992 183 Y CA -0.546 57.313 58.100 -0.402 0.000 1.100 183 Y CB 0.954 39.083 38.460 -0.551 0.000 1.192 183 Y HN 0.876 nan 8.280 nan 0.000 0.458 184 M N 2.032 121.313 119.600 -0.531 0.000 7.319 184 M HA -0.393 4.088 4.480 0.000 0.000 0.282 184 M C -0.211 176.092 176.300 0.004 0.000 0.480 184 M CA 2.804 57.950 55.300 -0.256 0.000 1.311 184 M CB -1.148 31.359 32.600 -0.155 0.000 0.421 184 M HN 0.774 nan 8.290 nan 0.000 0.421 185 D N -0.219 120.176 120.400 -0.008 0.000 2.620 185 D HA 0.332 4.972 4.640 0.000 0.000 0.260 185 D C -1.048 175.247 176.300 -0.009 0.000 1.367 185 D CA -0.088 53.886 54.000 -0.044 0.000 0.805 185 D CB 0.074 40.734 40.800 -0.234 0.000 1.096 185 D HN 0.390 nan 8.370 nan 0.000 0.488 186 D N 0.783 121.216 120.400 0.054 0.000 2.256 186 D HA 0.316 4.956 4.640 0.000 0.000 0.240 186 D C -0.518 175.842 176.300 0.100 0.000 1.062 186 D CA -0.466 53.594 54.000 0.100 0.000 0.832 186 D CB 2.114 43.055 40.800 0.235 0.000 1.135 186 D HN -0.120 nan 8.370 nan 0.000 0.484 187 L N 3.490 124.768 121.223 0.093 0.000 2.371 187 L HA 0.354 4.694 4.340 0.000 0.000 0.262 187 L C -1.260 175.673 176.870 0.104 0.000 1.054 187 L CA -0.439 54.453 54.840 0.086 0.000 0.924 187 L CB 0.265 42.353 42.059 0.049 0.000 1.295 187 L HN 0.351 nan 8.230 nan 0.000 0.441 188 L N 4.617 125.923 121.223 0.139 0.000 2.369 188 L HA 0.325 4.665 4.340 0.000 0.000 0.279 188 L C -0.462 176.486 176.870 0.131 0.000 1.108 188 L CA -0.035 54.902 54.840 0.161 0.000 0.852 188 L CB 0.688 42.868 42.059 0.202 0.000 1.169 188 L HN 0.235 nan 8.230 nan 0.000 0.452 189 V N 2.448 122.432 119.914 0.116 0.000 2.407 189 V HA 0.794 4.914 4.120 0.000 0.000 0.291 189 V C 0.417 176.607 176.094 0.159 0.000 1.018 189 V CA -0.568 61.786 62.300 0.092 0.000 0.842 189 V CB 1.199 33.033 31.823 0.019 0.000 0.996 189 V HN 0.777 nan 8.190 nan 0.000 0.426 190 G N 2.535 111.416 108.800 0.134 0.000 2.533 190 G HA2 0.844 4.804 3.960 0.000 0.000 0.304 190 G HA3 0.844 4.804 3.960 0.000 0.000 0.304 190 G C -0.673 174.325 174.900 0.163 0.000 1.263 190 G CA -0.212 44.998 45.100 0.184 0.000 0.964 190 G HN 1.116 nan 8.290 nan 0.000 0.479 191 S N -0.939 114.881 115.700 0.200 0.000 2.588 191 S HA 0.451 4.921 4.470 0.000 0.000 0.269 191 S C -1.129 173.463 174.600 -0.013 0.000 1.157 191 S CA -0.770 57.509 58.200 0.132 0.000 0.824 191 S CB 2.167 65.518 63.200 0.251 0.000 1.126 191 S HN 0.328 nan 8.310 nan 0.000 0.464 192 D N 1.162 121.547 120.400 -0.025 0.000 2.460 192 D HA 0.328 4.968 4.640 0.000 0.000 0.229 192 D C 0.148 176.424 176.300 -0.041 0.000 1.170 192 D CA 0.098 54.062 54.000 -0.060 0.000 0.827 192 D CB -0.102 40.667 40.800 -0.052 0.000 0.973 192 D HN 0.388 nan 8.370 nan 0.000 0.496 193 L N 0.395 121.610 121.223 -0.014 0.000 2.400 193 L HA 0.251 4.591 4.340 0.000 0.000 0.264 193 L C 1.130 177.995 176.870 -0.009 0.000 1.061 193 L CA -0.876 53.971 54.840 0.012 0.000 0.799 193 L CB 1.221 43.325 42.059 0.074 0.000 1.240 193 L HN -0.186 nan 8.230 nan 0.000 0.461 194 E N 1.165 121.373 120.200 0.014 0.000 2.422 194 E HA -0.051 4.299 4.350 0.000 0.000 0.260 194 E C 1.086 177.700 176.600 0.024 0.000 1.108 194 E CA -0.203 56.207 56.400 0.016 0.000 0.943 194 E CB 0.755 30.474 29.700 0.032 0.000 0.961 194 E HN 0.482 nan 8.360 nan 0.000 0.443 195 I N -0.600 119.986 120.570 0.027 0.000 3.010 195 I HA -0.057 4.113 4.170 0.000 0.000 0.271 195 I C 1.153 177.315 176.117 0.077 0.000 1.293 195 I CA 1.447 62.771 61.300 0.041 0.000 1.452 195 I CB -1.082 36.976 38.000 0.097 0.000 1.082 195 I HN 0.489 nan 8.210 nan 0.000 0.484 196 G N 0.186 109.031 108.800 0.074 0.000 2.673 196 G HA2 -0.014 3.946 3.960 0.000 0.000 0.208 196 G HA3 -0.014 3.946 3.960 0.000 0.000 0.208 196 G C 1.505 176.448 174.900 0.071 0.000 1.128 196 G CA -0.052 45.093 45.100 0.074 0.000 0.805 196 G HN 0.314 nan 8.290 nan 0.000 0.526 197 Q N -0.106 119.736 119.800 0.071 0.000 2.062 197 Q HA -0.060 4.280 4.340 0.000 0.000 0.196 197 Q C 2.154 178.209 176.000 0.093 0.000 0.967 197 Q CA 0.824 56.667 55.803 0.067 0.000 0.832 197 Q CB -0.364 28.405 28.738 0.052 0.000 0.899 197 Q HN 0.618 nan 8.270 nan 0.000 0.442 198 H N 0.978 120.045 119.070 -0.006 0.000 2.457 198 H HA -0.018 4.538 4.556 0.000 0.000 0.294 198 H C 1.986 177.317 175.328 0.005 0.000 1.064 198 H CA 1.102 57.144 56.048 -0.010 0.000 1.330 198 H CB 0.244 29.975 29.762 -0.052 0.000 1.395 198 H HN 0.077 nan 8.280 nan 0.000 0.541 199 R N 0.184 120.776 120.500 0.152 0.000 2.081 199 R HA -0.104 4.236 4.340 0.000 0.000 0.235 199 R C 2.562 178.877 176.300 0.024 0.000 1.131 199 R CA 2.137 58.292 56.100 0.091 0.000 0.960 199 R CB -0.087 30.268 30.300 0.091 0.000 0.856 199 R HN 0.509 nan 8.270 nan 0.000 0.436 200 T N -1.457 113.118 114.554 0.034 0.000 2.809 200 T HA -0.014 4.336 4.350 0.000 0.000 0.260 200 T C 1.746 176.461 174.700 0.026 0.000 1.039 200 T CA 0.712 62.830 62.100 0.031 0.000 1.141 200 T CB -0.159 68.734 68.868 0.042 0.000 0.869 200 T HN -0.029 nan 8.240 nan 0.000 0.437 201 K N 0.809 121.221 120.400 0.019 0.000 2.366 201 K HA 0.043 4.364 4.320 0.000 0.000 0.202 201 K C 1.791 178.421 176.600 0.050 0.000 1.045 201 K CA 0.569 56.886 56.287 0.050 0.000 0.934 201 K CB -0.630 31.874 32.500 0.008 0.000 0.746 201 K HN 0.416 nan 8.250 nan 0.000 0.470 202 I N 0.223 120.748 120.570 -0.076 0.000 2.260 202 I HA -0.119 4.051 4.170 0.000 0.000 0.237 202 I C 2.015 178.075 176.117 -0.094 0.000 1.075 202 I CA 0.954 62.179 61.300 -0.126 0.000 1.376 202 I CB -0.944 36.962 38.000 -0.156 0.000 1.107 202 I HN 0.213 nan 8.210 nan 0.000 0.420 203 E N 0.818 120.992 120.200 -0.044 0.000 2.147 203 E HA -0.302 4.048 4.350 0.000 0.000 0.199 203 E C 1.995 178.580 176.600 -0.024 0.000 1.005 203 E CA 1.525 57.909 56.400 -0.026 0.000 0.810 203 E CB -0.114 29.590 29.700 0.006 0.000 0.736 203 E HN 0.468 nan 8.360 nan 0.000 0.460 204 E N 0.322 120.535 120.200 0.022 0.000 2.086 204 E HA -0.237 4.113 4.350 0.000 0.000 0.200 204 E C 2.209 178.762 176.600 -0.079 0.000 1.012 204 E CA 1.217 57.676 56.400 0.099 0.000 0.812 204 E CB -0.119 29.741 29.700 0.266 0.000 0.743 204 E HN 0.108 nan 8.360 nan 0.000 0.453 205 L N 1.298 122.279 121.223 -0.404 0.000 2.141 205 L HA -0.121 4.220 4.340 0.000 0.000 0.209 205 L C 2.195 178.829 176.870 -0.394 0.000 1.094 205 L CA 1.564 55.853 54.840 -0.918 0.000 0.763 205 L CB -0.365 41.087 42.059 -1.012 0.000 0.908 205 L HN 0.046 nan 8.230 nan 0.000 0.437 206 R N -0.981 119.404 120.500 -0.192 0.000 2.070 206 R HA -0.178 4.162 4.340 0.000 0.000 0.233 206 R C 2.229 178.522 176.300 -0.011 0.000 1.137 206 R CA 1.596 57.647 56.100 -0.082 0.000 0.945 206 R CB -0.466 29.808 30.300 -0.045 0.000 0.845 206 R HN 0.369 nan 8.270 nan 0.000 0.430 207 Q N -0.101 119.708 119.800 0.014 0.000 1.998 207 Q HA -0.240 4.100 4.340 0.000 0.000 0.209 207 Q C 2.142 178.215 176.000 0.123 0.000 1.002 207 Q CA 1.966 57.809 55.803 0.066 0.000 0.858 207 Q CB -0.716 28.070 28.738 0.081 0.000 0.932 207 Q HN 0.413 nan 8.270 nan 0.000 0.416 208 H N 0.147 119.218 119.070 0.003 0.000 2.325 208 H HA -0.188 4.368 4.556 0.000 0.000 0.293 208 H C 1.864 177.226 175.328 0.057 0.000 1.106 208 H CA 2.017 58.090 56.048 0.042 0.000 1.247 208 H CB -0.423 29.287 29.762 -0.085 0.000 1.359 208 H HN 0.270 nan 8.280 nan 0.000 0.488 209 L N -0.351 121.012 121.223 0.233 0.000 2.191 209 L HA -0.190 4.150 4.340 0.000 0.000 0.212 209 L C 2.674 179.641 176.870 0.162 0.000 1.103 209 L CA 0.407 55.354 54.840 0.178 0.000 0.769 209 L CB -0.254 41.827 42.059 0.038 0.000 0.908 209 L HN 0.191 nan 8.230 nan 0.000 0.438 210 L N -0.755 120.545 121.223 0.127 0.000 2.034 210 L HA -0.074 4.266 4.340 0.000 0.000 0.203 210 L C 2.601 179.542 176.870 0.119 0.000 1.074 210 L CA 1.469 56.371 54.840 0.104 0.000 0.748 210 L CB -0.661 41.440 42.059 0.071 0.000 0.905 210 L HN 0.071 nan 8.230 nan 0.000 0.439 211 R N -1.426 119.145 120.500 0.119 0.000 2.196 211 R HA -0.276 4.064 4.340 0.000 0.000 0.227 211 R C 1.847 178.220 176.300 0.121 0.000 1.108 211 R CA 2.297 58.452 56.100 0.093 0.000 0.884 211 R CB -1.136 29.224 30.300 0.100 0.000 0.839 211 R HN 0.311 nan 8.270 nan 0.000 0.431 212 W N -0.065 121.200 121.300 -0.059 0.000 2.956 212 W HA -0.057 4.603 4.660 0.000 0.000 0.264 212 W C 0.778 177.315 176.519 0.029 0.000 1.286 212 W CA 1.250 58.567 57.345 -0.046 0.000 1.316 212 W CB -0.118 29.267 29.460 -0.126 0.000 1.126 212 W HN 0.550 nan 8.180 nan 0.000 0.676 213 G N -1.224 107.719 108.800 0.239 0.000 4.251 213 G HA2 -0.099 3.861 3.960 0.000 0.000 0.221 213 G HA3 -0.099 3.861 3.960 0.000 0.000 0.221 213 G C 0.109 175.111 174.900 0.169 0.000 0.836 213 G CA -0.476 44.749 45.100 0.208 0.000 1.033 213 G HN 0.166 nan 8.290 nan 0.000 0.759 214 L N 1.694 122.998 121.223 0.135 0.000 4.061 214 L HA -0.151 4.189 4.340 0.000 0.000 0.466 214 L C 0.941 177.882 176.870 0.118 0.000 1.140 214 L CA 1.551 56.455 54.840 0.106 0.000 0.764 214 L CB -1.719 40.388 42.059 0.080 0.000 1.688 214 L HN 0.708 nan 8.230 nan 0.000 0.855 215 T N -2.273 112.365 114.554 0.141 0.000 2.922 215 T HA 0.771 5.121 4.350 0.000 0.000 0.285 215 T C 0.325 175.079 174.700 0.089 0.000 1.005 215 T CA -0.129 62.051 62.100 0.133 0.000 1.061 215 T CB 1.775 70.758 68.868 0.192 0.000 1.007 215 T HN 0.341 nan 8.240 nan 0.000 0.502 216 T N 2.783 117.369 114.554 0.054 0.000 2.921 216 T HA 0.537 4.887 4.350 0.000 0.000 0.297 216 T C -2.970 171.732 174.700 0.005 0.000 1.013 216 T CA -1.174 60.945 62.100 0.032 0.000 0.990 216 T CB 1.776 70.663 68.868 0.033 0.000 1.023 216 T HN 0.385 nan 8.240 nan 0.000 0.447 217 P HA 0.415 nan 4.420 nan 0.000 0.293 217 P C -0.817 176.471 177.300 -0.020 0.000 1.313 217 P CA -0.633 62.456 63.100 -0.019 0.000 0.787 217 P CB 0.441 32.128 31.700 -0.022 0.000 0.910 218 D N 2.675 123.056 120.400 -0.032 0.000 2.443 218 D HA 0.021 4.661 4.640 0.000 0.000 0.239 218 D C 0.384 176.666 176.300 -0.030 0.000 1.136 218 D CA 0.273 54.253 54.000 -0.033 0.000 0.879 218 D CB 0.493 41.263 40.800 -0.050 0.000 1.195 218 D HN 0.197 nan 8.370 nan 0.000 0.443 219 K N 1.368 121.753 120.400 -0.024 0.000 2.491 219 K HA 0.149 4.469 4.320 0.000 0.000 0.279 219 K C 0.474 177.059 176.600 -0.024 0.000 1.026 219 K CA 0.275 56.551 56.287 -0.018 0.000 1.070 219 K CB -0.116 32.376 32.500 -0.014 0.000 0.887 219 K HN 0.370 nan 8.250 nan 0.000 0.481 220 K N 1.705 122.096 120.400 -0.015 0.000 2.273 220 K HA 0.306 4.626 4.320 0.000 0.000 0.287 220 K C -0.285 176.311 176.600 -0.007 0.000 1.089 220 K CA 0.005 56.285 56.287 -0.013 0.000 0.909 220 K CB -0.093 32.408 32.500 0.001 0.000 1.123 220 K HN 0.846 nan 8.250 nan 0.000 0.473 221 H N -1.016 118.045 119.070 -0.015 0.000 3.083 221 H HA 0.864 5.421 4.556 0.000 0.000 0.339 221 H C -0.275 175.045 175.328 -0.013 0.000 1.020 221 H CA 0.359 56.401 56.048 -0.008 0.000 1.360 221 H CB 0.427 30.183 29.762 -0.010 0.000 1.811 221 H HN 1.755 nan 8.280 nan 0.000 0.493 222 Q N 0.961 120.761 119.800 0.001 0.000 2.939 222 Q HA 0.631 4.971 4.340 0.000 0.000 0.274 222 Q C -1.596 174.419 176.000 0.025 0.000 0.941 222 Q CA -0.264 55.542 55.803 0.005 0.000 0.824 222 Q CB 0.652 29.388 28.738 -0.003 0.000 1.779 222 Q HN 1.095 nan 8.270 nan 0.000 0.470 223 K N 1.221 121.642 120.400 0.036 0.000 2.764 223 K HA 0.410 4.730 4.320 0.000 0.000 0.239 223 K C -1.102 175.538 176.600 0.067 0.000 1.048 223 K CA -0.063 56.259 56.287 0.058 0.000 1.057 223 K CB 1.119 33.658 32.500 0.064 0.000 1.251 223 K HN 0.760 nan 8.250 nan 0.000 0.524 224 E N 2.672 122.917 120.200 0.074 0.000 2.283 224 E HA 0.222 4.572 4.350 0.000 0.000 0.267 224 E C -1.552 175.109 176.600 0.103 0.000 1.045 224 E CA -2.385 54.063 56.400 0.080 0.000 0.884 224 E CB 1.065 30.813 29.700 0.079 0.000 1.106 224 E HN 0.258 nan 8.360 nan 0.000 0.408 225 P HA -0.126 nan 4.420 nan 0.000 0.218 225 P C -1.743 175.646 177.300 0.147 0.000 1.146 225 P CA 1.101 64.263 63.100 0.103 0.000 0.813 225 P CB -0.802 30.943 31.700 0.075 0.000 0.778 226 P HA 0.013 nan 4.420 nan 0.000 0.258 226 P C 0.035 177.487 177.300 0.253 0.000 1.559 226 P CA -0.727 62.484 63.100 0.184 0.000 0.855 226 P CB -1.558 30.207 31.700 0.109 0.000 1.594 227 F N -0.595 119.380 119.950 0.042 0.000 2.494 227 F HA -0.235 4.293 4.527 0.000 0.000 0.177 227 F C -1.141 174.694 175.800 0.058 0.000 1.046 227 F CA -0.458 57.570 58.000 0.045 0.000 0.829 227 F CB -2.408 36.615 39.000 0.039 0.000 0.706 227 F HN -0.054 nan 8.300 nan 0.000 0.834 228 L N 3.053 124.236 121.223 -0.067 0.000 2.356 228 L HA 0.318 4.658 4.340 0.000 0.000 0.282 228 L C 1.594 178.424 176.870 -0.066 0.000 1.132 228 L CA 0.277 55.051 54.840 -0.110 0.000 0.923 228 L CB -0.981 41.079 42.059 0.002 0.000 1.278 228 L HN 0.736 nan 8.230 nan 0.000 0.436 229 W N 3.080 124.307 121.300 -0.122 0.000 2.514 229 W HA 0.575 5.235 4.660 0.000 0.000 0.307 229 W C 0.830 177.343 176.519 -0.009 0.000 1.051 229 W CA 0.726 58.055 57.345 -0.026 0.000 1.356 229 W CB -0.070 29.389 29.460 -0.002 0.000 1.249 229 W HN 0.372 nan 8.180 nan 0.000 0.466 230 M N 0.920 120.515 119.600 -0.008 0.000 2.142 230 M HA 0.714 5.194 4.480 0.000 0.000 0.299 230 M C 0.116 176.432 176.300 0.025 0.000 0.960 230 M CA -0.301 55.007 55.300 0.014 0.000 0.920 230 M CB 0.852 33.465 32.600 0.021 0.000 1.541 230 M HN 2.354 nan 8.290 nan 0.000 0.429 231 G N 1.834 110.666 108.800 0.052 0.000 3.438 231 G HA2 0.170 4.130 3.960 0.000 0.000 0.684 231 G HA3 0.170 4.130 3.960 0.000 0.000 0.684 231 G C -1.052 173.936 174.900 0.147 0.000 1.192 231 G CA -0.335 44.824 45.100 0.098 0.000 1.013 231 G HN 2.366 nan 8.290 nan 0.000 0.530 232 Y N 2.370 122.695 120.300 0.042 0.000 2.826 232 Y HA 0.497 5.047 4.550 0.000 0.000 0.371 232 Y C 0.646 176.604 175.900 0.097 0.000 1.252 232 Y CA -0.959 57.174 58.100 0.055 0.000 1.813 232 Y CB 0.045 38.534 38.460 0.048 0.000 1.913 232 Y HN 0.502 nan 8.280 nan 0.000 0.447 233 E N 4.244 124.461 120.200 0.029 0.000 1.941 233 E HA 0.231 4.581 4.350 0.000 0.000 0.275 233 E C -0.744 175.900 176.600 0.073 0.000 1.113 233 E CA -0.150 56.255 56.400 0.009 0.000 0.878 233 E CB 0.174 29.874 29.700 -0.001 0.000 1.070 233 E HN 0.520 nan 8.360 nan 0.000 0.399 234 L N 3.017 124.229 121.223 -0.019 0.000 2.410 234 L HA 0.229 4.569 4.340 0.000 0.000 0.273 234 L C -0.142 176.843 176.870 0.190 0.000 1.152 234 L CA -0.493 54.418 54.840 0.119 0.000 0.855 234 L CB -0.056 42.054 42.059 0.086 0.000 1.129 234 L HN 0.490 nan 8.230 nan 0.000 0.463 235 H N 3.261 122.305 119.070 -0.043 0.000 2.700 235 H HA 0.252 4.808 4.556 0.000 0.000 0.269 235 H C -1.838 173.097 175.328 -0.655 0.000 1.222 235 H CA -2.618 53.297 56.048 -0.222 0.000 1.254 235 H CB 0.602 30.304 29.762 -0.101 0.000 1.413 235 H HN 0.370 nan 8.280 nan 0.000 0.507 236 P HA -0.136 nan 4.420 nan 0.000 0.219 236 P C 1.294 177.749 177.300 -1.408 0.000 1.146 236 P CA 1.897 63.767 63.100 -2.051 0.000 0.808 236 P CB 0.200 31.263 31.700 -1.062 0.000 0.779 237 D N -0.149 119.881 120.400 -0.616 0.000 2.378 237 D HA -0.100 4.541 4.640 0.000 0.000 0.227 237 D C 1.510 177.764 176.300 -0.077 0.000 1.012 237 D CA 0.667 54.501 54.000 -0.277 0.000 0.905 237 D CB -0.872 39.830 40.800 -0.163 0.000 0.895 237 D HN 0.315 nan 8.370 nan 0.000 0.532 238 K N -0.936 119.469 120.400 0.009 0.000 2.444 238 K HA 0.081 4.402 4.320 0.000 0.000 0.193 238 K C 0.044 177.055 176.600 0.686 0.000 1.024 238 K CA -0.446 56.053 56.287 0.354 0.000 1.077 238 K CB 0.187 32.956 32.500 0.448 0.000 0.833 238 K HN 0.600 nan 8.250 nan 0.000 0.517 239 W N 3.832 125.142 121.300 0.017 0.000 1.534 239 W HA -0.004 4.657 4.660 0.000 0.000 0.520 239 W C -0.007 176.518 176.519 0.010 0.000 0.682 239 W CA -0.425 56.929 57.345 0.015 0.000 2.176 239 W CB -0.500 28.961 29.460 0.002 0.000 1.620 239 W HN -0.039 nan 8.180 nan 0.000 0.206 240 T N -1.721 112.962 114.554 0.215 0.000 2.856 240 T HA 0.498 4.848 4.350 0.000 0.000 0.283 240 T C -0.374 174.358 174.700 0.053 0.000 1.008 240 T CA -0.867 61.300 62.100 0.113 0.000 0.997 240 T CB 2.407 71.330 68.868 0.092 0.000 0.992 240 T HN -0.163 nan 8.240 nan 0.000 0.454 241 V N 2.172 122.107 119.914 0.035 0.000 2.465 241 V HA 0.478 4.598 4.120 0.000 0.000 0.279 241 V C 0.331 176.432 176.094 0.013 0.000 1.045 241 V CA -0.327 61.978 62.300 0.008 0.000 0.938 241 V CB 1.103 32.933 31.823 0.012 0.000 0.986 241 V HN 1.096 nan 8.190 nan 0.000 0.467 242 E N 3.414 123.616 120.200 0.002 0.000 3.313 242 E HA 0.234 4.584 4.350 0.000 0.000 0.164 242 E C -1.953 174.653 176.600 0.011 0.000 0.947 242 E CA -0.476 55.931 56.400 0.011 0.000 1.390 242 E CB 0.661 30.370 29.700 0.015 0.000 1.058 242 E HN 0.656 nan 8.360 nan 0.000 0.436 243 P HA 0.036 nan 4.420 nan 0.000 0.206 243 P C 0.245 177.565 177.300 0.034 0.000 1.212 243 P CA 0.190 63.298 63.100 0.015 0.000 0.919 243 P CB 0.284 31.979 31.700 -0.008 0.000 0.755 244 I N 1.163 121.752 120.570 0.032 0.000 3.262 244 I HA -0.056 4.114 4.170 0.000 0.000 0.319 244 I C -0.340 175.782 176.117 0.009 0.000 1.159 244 I CA 0.216 61.536 61.300 0.033 0.000 2.207 244 I CB -1.001 37.016 38.000 0.029 0.000 1.674 244 I HN -0.199 nan 8.210 nan 0.000 1.058 245 V N 7.377 127.288 119.914 -0.005 0.000 2.408 245 V HA 0.177 4.297 4.120 0.000 0.000 0.267 245 V C 0.613 176.624 176.094 -0.139 0.000 1.047 245 V CA -0.396 61.873 62.300 -0.052 0.000 0.937 245 V CB 1.069 32.870 31.823 -0.036 0.000 0.999 245 V HN 0.396 nan 8.190 nan 0.000 0.472 246 L N 7.145 128.288 121.223 -0.132 0.000 2.371 246 L HA 0.374 4.714 4.340 0.000 0.000 0.272 246 L C -2.076 174.649 176.870 -0.242 0.000 1.124 246 L CA -1.631 53.099 54.840 -0.184 0.000 0.816 246 L CB 0.944 42.932 42.059 -0.119 0.000 1.129 246 L HN 0.425 nan 8.230 nan 0.000 0.448 247 P HA 0.144 nan 4.420 nan 0.000 0.271 247 P C 0.637 177.799 177.300 -0.231 0.000 1.226 247 P CA 0.105 63.006 63.100 -0.331 0.000 0.765 247 P CB 0.793 32.251 31.700 -0.402 0.000 0.835 248 E N 3.394 123.478 120.200 -0.193 0.000 2.021 248 E HA -0.235 4.115 4.350 0.000 0.000 0.200 248 E C 1.933 178.380 176.600 -0.255 0.000 1.015 248 E CA 2.518 58.810 56.400 -0.181 0.000 0.824 248 E CB -1.638 27.979 29.700 -0.138 0.000 0.762 248 E HN 0.480 nan 8.360 nan 0.000 0.454 249 K N 0.231 120.450 120.400 -0.302 0.000 2.417 249 K HA 0.400 4.720 4.320 0.000 0.000 0.196 249 K C 1.163 177.447 176.600 -0.527 0.000 1.023 249 K CA 1.098 57.050 56.287 -0.557 0.000 1.122 249 K CB -1.226 30.886 32.500 -0.646 0.000 0.850 249 K HN 0.723 nan 8.250 nan 0.000 0.521 250 D N 1.238 121.473 120.400 -0.276 0.000 2.896 250 D HA 0.352 4.993 4.640 0.000 0.000 0.240 250 D C 0.514 176.747 176.300 -0.112 0.000 1.193 250 D CA 0.241 54.160 54.000 -0.136 0.000 0.983 250 D CB -0.555 40.179 40.800 -0.111 0.000 1.074 250 D HN 0.460 nan 8.370 nan 0.000 0.496 251 S N -2.366 113.250 115.700 -0.140 0.000 3.082 251 S HA 0.136 4.606 4.470 0.000 0.000 0.253 251 S C 0.725 175.344 174.600 0.033 0.000 0.961 251 S CA -0.591 57.568 58.200 -0.069 0.000 1.129 251 S CB -0.302 62.826 63.200 -0.120 0.000 1.083 251 S HN 0.556 nan 8.310 nan 0.000 0.605 252 W N 3.746 125.039 121.300 -0.013 0.000 2.619 252 W HA 0.246 4.906 4.660 0.000 0.000 0.309 252 W C 1.613 178.131 176.519 -0.002 0.000 1.126 252 W CA 1.347 58.688 57.345 -0.006 0.000 1.472 252 W CB -1.121 28.336 29.460 -0.005 0.000 1.164 252 W HN 0.407 nan 8.180 nan 0.000 0.503 253 T N -1.432 113.283 114.554 0.267 0.000 2.824 253 T HA 0.255 4.605 4.350 0.000 0.000 0.277 253 T C 1.113 175.869 174.700 0.093 0.000 0.975 253 T CA -0.212 61.967 62.100 0.131 0.000 0.966 253 T CB 1.809 70.736 68.868 0.098 0.000 1.054 253 T HN -0.155 nan 8.240 nan 0.000 0.533 254 V N 1.560 121.511 119.914 0.061 0.000 2.427 254 V HA -0.089 4.031 4.120 0.000 0.000 0.248 254 V C 2.848 178.971 176.094 0.047 0.000 1.051 254 V CA 1.953 64.280 62.300 0.046 0.000 1.048 254 V CB -1.468 30.374 31.823 0.032 0.000 0.666 254 V HN 0.902 nan 8.190 nan 0.000 0.456 255 N N 1.074 119.805 118.700 0.053 0.000 2.025 255 N HA -0.196 4.544 4.740 0.000 0.000 0.194 255 N C 1.474 177.024 175.510 0.067 0.000 1.044 255 N CA 2.070 55.154 53.050 0.057 0.000 0.851 255 N CB -0.421 38.103 38.487 0.062 0.000 1.036 255 N HN 0.488 nan 8.380 nan 0.000 0.422 256 D N 0.269 120.717 120.400 0.081 0.000 2.126 256 D HA -0.177 4.464 4.640 0.000 0.000 0.190 256 D C 1.981 178.304 176.300 0.039 0.000 1.001 256 D CA 1.217 55.259 54.000 0.070 0.000 0.841 256 D CB -0.530 40.320 40.800 0.084 0.000 0.949 256 D HN 0.440 nan 8.370 nan 0.000 0.446 257 I N 0.254 120.849 120.570 0.041 0.000 2.493 257 I HA -0.220 3.950 4.170 0.000 0.000 0.254 257 I C 2.403 178.535 176.117 0.024 0.000 1.160 257 I CA 0.844 62.158 61.300 0.025 0.000 1.445 257 I CB -0.239 37.779 38.000 0.030 0.000 1.086 257 I HN -0.001 nan 8.210 nan 0.000 0.433 258 Q N 0.689 120.508 119.800 0.033 0.000 2.230 258 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 258 Q C 2.098 178.117 176.000 0.033 0.000 0.963 258 Q CA 1.151 56.971 55.803 0.029 0.000 0.866 258 Q CB 0.195 28.951 28.738 0.029 0.000 0.931 258 Q HN 0.475 nan 8.270 nan 0.000 0.452 259 K N 0.222 120.649 120.400 0.046 0.000 1.980 259 K HA -0.131 4.189 4.320 0.000 0.000 0.208 259 K C 1.926 178.545 176.600 0.033 0.000 1.043 259 K CA 0.766 57.091 56.287 0.063 0.000 0.938 259 K CB -0.383 32.173 32.500 0.095 0.000 0.724 259 K HN 0.073 nan 8.250 nan 0.000 0.438 260 L N 1.640 122.866 121.223 0.006 0.000 2.198 260 L HA -0.232 4.108 4.340 0.000 0.000 0.218 260 L C 1.856 178.726 176.870 0.001 0.000 1.084 260 L CA 1.719 56.550 54.840 -0.015 0.000 0.779 260 L CB -0.483 41.560 42.059 -0.026 0.000 0.890 260 L HN 0.011 nan 8.230 nan 0.000 0.439 261 V N -1.151 118.769 119.914 0.010 0.000 2.878 261 V HA 0.047 4.167 4.120 0.000 0.000 0.250 261 V C 2.518 178.623 176.094 0.018 0.000 1.075 261 V CA 1.099 63.407 62.300 0.013 0.000 1.096 261 V CB -0.884 30.945 31.823 0.011 0.000 0.724 261 V HN 0.555 nan 8.190 nan 0.000 0.467 262 G N 0.246 109.056 108.800 0.017 0.000 2.403 262 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 262 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 262 G C 1.643 176.561 174.900 0.031 0.000 1.154 262 G CA 0.611 45.717 45.100 0.009 0.000 0.784 262 G HN 0.451 nan 8.290 nan 0.000 0.538 263 K N 0.035 120.465 120.400 0.050 0.000 2.002 263 K HA 0.085 4.405 4.320 0.000 0.000 0.209 263 K C 2.401 179.054 176.600 0.088 0.000 1.048 263 K CA 0.836 57.171 56.287 0.081 0.000 0.930 263 K CB -0.403 32.127 32.500 0.050 0.000 0.714 263 K HN 0.203 nan 8.250 nan 0.000 0.438 264 L N 1.407 122.660 121.223 0.050 0.000 2.351 264 L HA -0.214 4.126 4.340 0.000 0.000 0.220 264 L C 2.038 178.950 176.870 0.069 0.000 1.127 264 L CA 0.786 55.653 54.840 0.045 0.000 0.786 264 L CB -0.494 41.583 42.059 0.029 0.000 0.914 264 L HN 0.297 nan 8.230 nan 0.000 0.443 265 N N -0.790 117.959 118.700 0.083 0.000 2.416 265 N HA -0.170 4.570 4.740 0.000 0.000 0.177 265 N C 1.657 177.311 175.510 0.240 0.000 1.036 265 N CA 0.698 53.809 53.050 0.100 0.000 0.901 265 N CB -0.049 38.461 38.487 0.038 0.000 0.976 265 N HN 0.395 nan 8.380 nan 0.000 0.444 266 W N 0.460 121.743 121.300 -0.028 0.000 2.480 266 W HA 0.082 4.742 4.660 0.000 0.000 0.299 266 W C 1.983 178.469 176.519 -0.056 0.000 1.187 266 W CA 0.682 58.016 57.345 -0.018 0.000 1.347 266 W CB 0.034 29.504 29.460 0.017 0.000 1.121 266 W HN 0.113 nan 8.180 nan 0.000 0.533 267 A N 0.363 123.275 122.820 0.152 0.000 2.032 267 A HA -0.267 4.053 4.320 0.000 0.000 0.221 267 A C 1.754 179.247 177.584 -0.152 0.000 1.165 267 A CA 2.208 54.148 52.037 -0.161 0.000 0.645 267 A CB -1.057 17.823 19.000 -0.200 0.000 0.807 267 A HN 0.325 nan 8.150 nan 0.000 0.453 268 S N -0.480 115.221 115.700 0.002 0.000 2.420 268 S HA -0.170 4.301 4.470 0.000 0.000 0.237 268 S C 1.764 176.338 174.600 -0.044 0.000 1.023 268 S CA 1.394 59.601 58.200 0.012 0.000 0.991 268 S CB -0.167 63.070 63.200 0.061 0.000 0.792 268 S HN 0.612 nan 8.310 nan 0.000 0.488 269 Q N -0.350 119.364 119.800 -0.143 0.000 2.356 269 Q HA 0.372 4.712 4.340 0.000 0.000 0.205 269 Q C 1.607 177.462 176.000 -0.242 0.000 0.901 269 Q CA 0.163 55.800 55.803 -0.278 0.000 0.938 269 Q CB 0.114 28.495 28.738 -0.595 0.000 1.081 269 Q HN 0.529 nan 8.270 nan 0.000 0.517 270 I N -0.835 119.613 120.570 -0.203 0.000 2.726 270 I HA -0.118 4.052 4.170 0.000 0.000 0.243 270 I C -0.177 176.003 176.117 0.105 0.000 1.082 270 I CA 0.547 61.778 61.300 -0.115 0.000 1.447 270 I CB 0.391 38.220 38.000 -0.285 0.000 1.250 270 I HN -0.068 nan 8.210 nan 0.000 0.453 271 Y N 2.346 122.635 120.300 -0.018 0.000 2.717 271 Y HA 0.308 4.858 4.550 0.000 0.000 0.329 271 Y C -1.685 174.210 175.900 -0.009 0.000 1.017 271 Y CA -4.042 54.056 58.100 -0.004 0.000 1.275 271 Y CB -0.883 37.579 38.460 0.003 0.000 1.109 271 Y HN 0.115 nan 8.280 nan 0.000 0.511 272 P HA -0.122 nan 4.420 nan 0.000 0.218 272 P C 1.131 178.464 177.300 0.055 0.000 1.148 272 P CA 1.209 64.340 63.100 0.051 0.000 0.822 272 P CB 0.336 32.049 31.700 0.022 0.000 0.784 273 G N 0.699 109.540 108.800 0.068 0.000 3.284 273 G HA2 0.271 4.231 3.960 0.000 0.000 0.251 273 G HA3 0.271 4.231 3.960 0.000 0.000 0.251 273 G C 0.173 175.110 174.900 0.062 0.000 0.913 273 G CA -0.287 44.843 45.100 0.049 0.000 1.947 273 G HN 0.248 nan 8.290 nan 0.000 0.635 274 I N 0.806 121.414 120.570 0.064 0.000 2.336 274 I HA 0.279 4.450 4.170 0.000 0.000 0.292 274 I C -0.247 175.895 176.117 0.042 0.000 0.991 274 I CA -0.768 60.572 61.300 0.067 0.000 1.227 274 I CB 1.885 39.931 38.000 0.075 0.000 1.366 274 I HN -0.119 nan 8.210 nan 0.000 0.466 275 K N 6.544 126.966 120.400 0.037 0.000 2.334 275 K HA 0.321 4.641 4.320 0.000 0.000 0.265 275 K C 0.042 176.655 176.600 0.022 0.000 1.039 275 K CA -0.166 56.135 56.287 0.024 0.000 0.920 275 K CB 1.622 34.134 32.500 0.019 0.000 1.160 275 K HN 0.543 nan 8.250 nan 0.000 0.451 276 V N 0.864 120.789 119.914 0.019 0.000 3.199 276 V HA 0.250 4.370 4.120 0.000 0.000 0.331 276 V C 1.347 177.448 176.094 0.011 0.000 1.446 276 V CA -0.336 61.974 62.300 0.016 0.000 1.120 276 V CB 0.166 32.001 31.823 0.019 0.000 1.051 276 V HN 0.464 nan 8.190 nan 0.000 0.495 277 R N 1.943 122.449 120.500 0.010 0.000 2.070 277 R HA 0.133 4.474 4.340 0.000 0.000 0.227 277 R C 2.388 178.692 176.300 0.007 0.000 1.147 277 R CA 1.757 57.862 56.100 0.008 0.000 0.924 277 R CB -0.707 29.597 30.300 0.007 0.000 0.827 277 R HN 0.533 nan 8.270 nan 0.000 0.431 278 A N 0.982 123.806 122.820 0.006 0.000 2.298 278 A HA -0.168 4.153 4.320 0.000 0.000 0.215 278 A C 1.864 179.452 177.584 0.006 0.000 1.193 278 A CA 1.104 53.145 52.037 0.006 0.000 0.697 278 A CB -0.380 18.623 19.000 0.005 0.000 0.774 278 A HN 0.277 nan 8.150 nan 0.000 0.492 279 L N -0.484 120.743 121.223 0.007 0.000 2.262 279 L HA 0.026 4.366 4.340 0.000 0.000 0.197 279 L C 2.718 179.593 176.870 0.009 0.000 1.073 279 L CA 2.224 57.068 54.840 0.006 0.000 0.800 279 L CB -0.654 41.408 42.059 0.005 0.000 0.987 279 L HN 0.383 nan 8.230 nan 0.000 0.470 280 S N 0.104 115.809 115.700 0.008 0.000 2.400 280 S HA -0.228 4.242 4.470 0.000 0.000 0.232 280 S C 2.202 176.807 174.600 0.008 0.000 1.025 280 S CA 1.599 59.804 58.200 0.008 0.000 0.993 280 S CB -1.060 62.145 63.200 0.007 0.000 0.808 280 S HN 0.491 nan 8.310 nan 0.000 0.478 281 K N 1.431 121.836 120.400 0.008 0.000 2.103 281 K HA 0.139 4.459 4.320 0.000 0.000 0.207 281 K C 2.082 178.688 176.600 0.009 0.000 1.048 281 K CA 1.468 57.760 56.287 0.008 0.000 0.930 281 K CB -1.545 30.959 32.500 0.007 0.000 0.716 281 K HN 0.407 nan 8.250 nan 0.000 0.444 282 L N 0.004 121.233 121.223 0.011 0.000 2.263 282 L HA -0.000 4.340 4.340 0.000 0.000 0.216 282 L C 2.307 179.187 176.870 0.016 0.000 1.111 282 L CA 2.139 56.988 54.840 0.015 0.000 0.773 282 L CB -0.209 41.861 42.059 0.018 0.000 0.906 282 L HN 0.419 nan 8.230 nan 0.000 0.439 283 L N -2.735 118.496 121.223 0.014 0.000 3.014 283 L HA 0.500 4.841 4.340 0.000 0.000 0.263 283 L C 2.308 179.184 176.870 0.010 0.000 1.207 283 L CA 0.606 55.455 54.840 0.014 0.000 1.017 283 L CB -1.707 40.361 42.059 0.016 0.000 1.360 283 L HN 0.243 nan 8.230 nan 0.000 0.560 284 R N 0.577 121.082 120.500 0.008 0.000 2.341 284 R HA 0.346 4.687 4.340 0.000 0.000 0.213 284 R C 1.143 177.446 176.300 0.005 0.000 1.082 284 R CA 1.010 57.114 56.100 0.006 0.000 1.017 284 R CB -1.098 29.205 30.300 0.005 0.000 0.860 284 R HN 1.265 nan 8.270 nan 0.000 0.473 285 G N -0.295 108.509 108.800 0.006 0.000 2.400 285 G HA2 0.403 4.363 3.960 0.000 0.000 0.333 285 G HA3 0.403 4.363 3.960 0.000 0.000 0.333 285 G C 0.080 174.983 174.900 0.005 0.000 1.143 285 G CA 0.233 45.336 45.100 0.005 0.000 0.914 285 G HN 0.423 nan 8.290 nan 0.000 0.480 286 T N -0.027 114.530 114.554 0.004 0.000 2.961 286 T HA 0.351 4.702 4.350 0.000 0.000 0.270 286 T C 0.150 174.853 174.700 0.004 0.000 0.926 286 T CA -0.067 62.035 62.100 0.003 0.000 1.112 286 T CB -0.114 68.755 68.868 0.002 0.000 0.926 286 T HN 0.413 nan 8.240 nan 0.000 0.612 287 K N 1.400 121.803 120.400 0.006 0.000 2.352 287 K HA 0.730 5.051 4.320 0.000 0.000 0.240 287 K C -0.205 176.399 176.600 0.006 0.000 1.017 287 K CA -1.281 55.010 56.287 0.006 0.000 0.851 287 K CB 2.077 34.582 32.500 0.009 0.000 1.261 287 K HN 0.557 nan 8.250 nan 0.000 0.451 288 A N 1.565 124.388 122.820 0.005 0.000 2.450 288 A HA 0.169 4.489 4.320 0.000 0.000 0.255 288 A C 1.057 178.646 177.584 0.008 0.000 1.096 288 A CA -0.187 51.852 52.037 0.004 0.000 0.778 288 A CB -0.183 18.817 19.000 0.000 0.000 1.031 288 A HN 0.763 nan 8.150 nan 0.000 0.494 289 L N 1.926 123.155 121.223 0.010 0.000 2.141 289 L HA -0.114 4.226 4.340 0.000 0.000 0.209 289 L C 2.065 178.946 176.870 0.018 0.000 1.094 289 L CA 1.650 56.501 54.840 0.018 0.000 0.763 289 L CB -0.363 41.708 42.059 0.020 0.000 0.908 289 L HN 0.820 nan 8.230 nan 0.000 0.437 290 T N -1.693 112.866 114.554 0.008 0.000 3.215 290 T HA -0.047 4.303 4.350 0.000 0.000 0.254 290 T C 0.677 175.371 174.700 -0.010 0.000 1.149 290 T CA 0.109 62.209 62.100 -0.000 0.000 1.042 290 T CB -0.323 68.540 68.868 -0.008 0.000 0.966 290 T HN 0.222 nan 8.240 nan 0.000 0.534 291 E N 2.317 122.516 120.200 -0.001 0.000 2.003 291 E HA 0.163 4.513 4.350 0.000 0.000 0.279 291 E C -0.469 176.133 176.600 0.004 0.000 1.132 291 E CA -0.308 56.090 56.400 -0.005 0.000 0.888 291 E CB 0.492 30.192 29.700 0.001 0.000 1.056 291 E HN 0.066 nan 8.360 nan 0.000 0.399 292 V N 7.635 127.537 119.914 -0.020 0.000 2.456 292 V HA -0.083 4.037 4.120 0.000 0.000 0.247 292 V C 0.455 176.563 176.094 0.025 0.000 1.056 292 V CA 0.687 62.977 62.300 -0.016 0.000 1.203 292 V CB -1.520 30.244 31.823 -0.100 0.000 1.185 292 V HN 0.435 nan 8.190 nan 0.000 0.477 293 I N 3.534 124.137 120.570 0.054 0.000 2.328 293 I HA 0.578 4.748 4.170 0.000 0.000 0.287 293 I C -2.433 173.732 176.117 0.080 0.000 1.012 293 I CA -2.428 58.904 61.300 0.053 0.000 1.195 293 I CB 1.077 39.100 38.000 0.038 0.000 1.350 293 I HN 0.240 nan 8.210 nan 0.000 0.464 294 P HA 0.247 nan 4.420 nan 0.000 0.273 294 P C -0.350 176.985 177.300 0.057 0.000 1.250 294 P CA -0.305 62.852 63.100 0.094 0.000 0.793 294 P CB 0.613 32.367 31.700 0.090 0.000 1.011 295 L N -0.273 120.977 121.223 0.045 0.000 2.472 295 L HA 0.285 4.625 4.340 0.000 0.000 0.260 295 L C 1.388 178.270 176.870 0.020 0.000 1.209 295 L CA -0.151 54.704 54.840 0.025 0.000 0.817 295 L CB -0.101 41.965 42.059 0.011 0.000 1.106 295 L HN 0.428 nan 8.230 nan 0.000 0.479 296 T N -2.634 111.928 114.554 0.014 0.000 2.847 296 T HA 0.174 4.524 4.350 0.000 0.000 0.279 296 T C 0.930 175.635 174.700 0.007 0.000 0.984 296 T CA -0.227 61.879 62.100 0.011 0.000 0.988 296 T CB 1.101 69.974 68.868 0.009 0.000 1.040 296 T HN 0.803 nan 8.240 nan 0.000 0.528 297 E N 1.008 121.211 120.200 0.006 0.000 2.017 297 E HA -0.233 4.117 4.350 0.000 0.000 0.193 297 E C 1.733 178.334 176.600 0.002 0.000 0.997 297 E CA 1.456 57.858 56.400 0.004 0.000 0.804 297 E CB -0.433 29.270 29.700 0.004 0.000 0.757 297 E HN 0.910 nan 8.360 nan 0.000 0.448 298 E N 1.168 121.370 120.200 0.002 0.000 2.347 298 E HA -0.061 4.289 4.350 0.000 0.000 0.196 298 E C 2.042 178.643 176.600 0.001 0.000 1.008 298 E CA 0.782 57.183 56.400 0.002 0.000 0.852 298 E CB -0.032 29.669 29.700 0.002 0.000 0.783 298 E HN 0.358 nan 8.360 nan 0.000 0.505 299 A N 2.041 124.862 122.820 0.002 0.000 1.898 299 A HA -0.216 4.104 4.320 0.000 0.000 0.216 299 A C 2.142 179.724 177.584 -0.003 0.000 1.181 299 A CA 1.509 53.547 52.037 0.001 0.000 0.620 299 A CB -0.480 18.522 19.000 0.003 0.000 0.819 299 A HN 0.267 nan 8.150 nan 0.000 0.442 300 E N 0.485 120.682 120.200 -0.006 0.000 2.147 300 E HA -0.209 4.141 4.350 0.000 0.000 0.199 300 E C 1.749 178.343 176.600 -0.009 0.000 1.005 300 E CA 1.531 57.925 56.400 -0.011 0.000 0.810 300 E CB -0.509 29.183 29.700 -0.013 0.000 0.736 300 E HN 0.633 nan 8.360 nan 0.000 0.460 301 L N 0.425 121.645 121.223 -0.005 0.000 2.012 301 L HA -0.206 4.135 4.340 0.000 0.000 0.210 301 L C 2.390 179.260 176.870 -0.001 0.000 1.073 301 L CA 1.621 56.459 54.840 -0.003 0.000 0.748 301 L CB -0.681 41.377 42.059 -0.001 0.000 0.891 301 L HN 0.164 nan 8.230 nan 0.000 0.431 302 E N 0.069 120.270 120.200 0.002 0.000 2.204 302 E HA -0.198 4.152 4.350 0.000 0.000 0.195 302 E C 2.032 178.636 176.600 0.007 0.000 0.990 302 E CA 0.990 57.394 56.400 0.007 0.000 0.821 302 E CB -0.283 29.422 29.700 0.007 0.000 0.750 302 E HN 0.355 nan 8.360 nan 0.000 0.477 303 L N 0.549 121.770 121.223 -0.002 0.000 2.084 303 L HA 0.145 4.485 4.340 0.000 0.000 0.202 303 L C 2.175 179.042 176.870 -0.006 0.000 1.074 303 L CA 1.929 56.765 54.840 -0.007 0.000 0.757 303 L CB -0.921 41.125 42.059 -0.021 0.000 0.918 303 L HN -0.004 nan 8.230 nan 0.000 0.444 304 A N -0.059 122.755 122.820 -0.010 0.000 1.883 304 A HA -0.179 4.141 4.320 0.000 0.000 0.217 304 A C 2.343 179.925 177.584 -0.004 0.000 1.186 304 A CA 2.535 54.566 52.037 -0.010 0.000 0.624 304 A CB -1.359 17.633 19.000 -0.013 0.000 0.822 304 A HN 0.569 nan 8.150 nan 0.000 0.444 305 E N 0.500 120.701 120.200 0.001 0.000 2.017 305 E HA -0.258 4.092 4.350 0.000 0.000 0.193 305 E C 1.820 178.427 176.600 0.013 0.000 0.997 305 E CA 1.617 58.019 56.400 0.003 0.000 0.804 305 E CB -1.073 28.630 29.700 0.006 0.000 0.757 305 E HN 0.692 nan 8.360 nan 0.000 0.448 306 N N -0.174 118.543 118.700 0.028 0.000 2.289 306 N HA -0.114 4.627 4.740 0.000 0.000 0.184 306 N C 1.841 177.388 175.510 0.061 0.000 1.016 306 N CA 1.058 54.144 53.050 0.061 0.000 0.872 306 N CB -0.201 38.327 38.487 0.069 0.000 0.973 306 N HN 0.353 nan 8.380 nan 0.000 0.433 307 R N 0.926 121.443 120.500 0.029 0.000 2.339 307 R HA 0.002 4.342 4.340 0.000 0.000 0.199 307 R C 0.341 176.647 176.300 0.010 0.000 1.018 307 R CA 0.677 56.788 56.100 0.018 0.000 1.036 307 R CB 0.300 30.597 30.300 -0.005 0.000 0.899 307 R HN 0.103 nan 8.270 nan 0.000 0.473 308 E N -0.650 119.551 120.200 0.002 0.000 2.601 308 E HA 0.082 4.432 4.350 0.000 0.000 0.219 308 E C 1.171 177.744 176.600 -0.046 0.000 0.964 308 E CA 0.018 56.408 56.400 -0.017 0.000 1.050 308 E CB 0.620 30.309 29.700 -0.019 0.000 1.068 308 E HN 0.337 nan 8.360 nan 0.000 0.496 309 I N 0.724 121.260 120.570 -0.057 0.000 2.761 309 I HA -0.134 4.036 4.170 0.000 0.000 0.261 309 I C 2.881 178.816 176.117 -0.303 0.000 1.198 309 I CA 0.360 61.552 61.300 -0.180 0.000 1.482 309 I CB -0.629 37.272 38.000 -0.165 0.000 1.100 309 I HN 0.058 nan 8.210 nan 0.000 0.445 310 L N 0.920 122.084 121.223 -0.098 0.000 1.961 310 L HA -0.138 4.202 4.340 0.000 0.000 0.210 310 L C 2.390 179.227 176.870 -0.055 0.000 1.072 310 L CA 2.103 56.936 54.840 -0.012 0.000 0.749 310 L CB -1.657 40.453 42.059 0.085 0.000 0.889 310 L HN 0.119 nan 8.230 nan 0.000 0.432 311 K N 1.104 121.482 120.400 -0.037 0.000 2.675 311 K HA 0.276 4.596 4.320 0.000 0.000 0.194 311 K C 0.604 177.177 176.600 -0.046 0.000 1.029 311 K CA 0.884 57.153 56.287 -0.030 0.000 0.980 311 K CB -0.876 31.613 32.500 -0.020 0.000 0.803 311 K HN 0.942 nan 8.250 nan 0.000 0.493 312 E N 0.062 120.210 120.200 -0.087 0.000 2.675 312 E HA 0.214 4.564 4.350 0.000 0.000 0.388 312 E C -2.825 173.698 176.600 -0.129 0.000 1.064 312 E CA -1.319 55.031 56.400 -0.084 0.000 0.749 312 E CB -0.597 29.067 29.700 -0.060 0.000 1.534 312 E HN 0.009 nan 8.360 nan 0.000 0.388 313 P HA 0.788 nan 4.420 nan 0.000 0.278 313 P C -0.172 177.099 177.300 -0.048 0.000 1.266 313 P CA -0.549 62.465 63.100 -0.142 0.000 0.807 313 P CB 1.586 33.229 31.700 -0.096 0.000 1.094 314 V N -3.964 115.941 119.914 -0.014 0.000 3.188 314 V HA 0.448 4.568 4.120 0.000 0.000 0.305 314 V C -0.442 175.713 176.094 0.101 0.000 1.232 314 V CA -1.014 61.308 62.300 0.037 0.000 1.043 314 V CB 1.411 33.253 31.823 0.031 0.000 1.068 314 V HN 0.837 nan 8.190 nan 0.000 0.439 315 H N 0.548 119.643 119.070 0.040 0.000 2.104 315 H HA -0.186 4.370 4.556 0.000 0.000 0.298 315 H C 0.615 175.997 175.328 0.090 0.000 0.809 315 H CA 1.571 57.656 56.048 0.061 0.000 0.987 315 H CB -0.657 29.120 29.762 0.025 0.000 1.542 315 H HN 1.404 nan 8.280 nan 0.000 0.279 316 G N 2.592 111.257 108.800 -0.225 0.000 2.683 316 G HA2 0.020 3.980 3.960 0.000 0.000 0.149 316 G HA3 0.020 3.980 3.960 0.000 0.000 0.149 316 G C 0.294 175.102 174.900 -0.154 0.000 1.467 316 G CA 0.062 45.104 45.100 -0.095 0.000 0.806 316 G HN 0.382 nan 8.290 nan 0.000 0.709 317 V N 2.312 122.208 119.914 -0.031 0.000 2.841 317 V HA 0.155 4.275 4.120 0.000 0.000 0.252 317 V C -0.417 175.720 176.094 0.071 0.000 0.951 317 V CA 1.159 63.486 62.300 0.046 0.000 1.170 317 V CB -1.913 29.947 31.823 0.061 0.000 0.936 317 V HN 0.550 nan 8.190 nan 0.000 0.473 318 Y N 6.006 126.283 120.300 -0.038 0.000 2.274 318 Y HA 0.492 5.043 4.550 0.000 0.000 0.323 318 Y C -1.313 174.657 175.900 0.116 0.000 1.171 318 Y CA -1.749 56.350 58.100 -0.002 0.000 1.163 318 Y CB 0.733 39.113 38.460 -0.134 0.000 1.183 318 Y HN 0.420 nan 8.280 nan 0.000 0.424 319 Y N 5.402 125.463 120.300 -0.399 0.000 2.361 319 Y HA 0.611 5.162 4.550 0.000 0.000 0.332 319 Y C -1.069 174.476 175.900 -0.591 0.000 1.101 319 Y CA -1.086 56.777 58.100 -0.395 0.000 1.137 319 Y CB 1.375 39.901 38.460 0.109 0.000 1.207 319 Y HN 0.735 nan 8.280 nan 0.000 0.463 320 D N 7.099 126.803 120.400 -1.161 0.000 2.414 320 D HA 0.381 5.021 4.640 0.000 0.000 0.232 320 D C -2.426 173.275 176.300 -0.999 0.000 1.070 320 D CA -2.655 50.817 54.000 -0.881 0.000 0.839 320 D CB 2.105 42.631 40.800 -0.456 0.000 1.079 320 D HN 0.334 nan 8.370 nan 0.000 0.521 321 P HA 0.087 nan 4.420 nan 0.000 0.242 321 P C 0.199 177.385 177.300 -0.190 0.000 1.197 321 P CA 0.379 63.215 63.100 -0.439 0.000 0.765 321 P CB 0.476 32.034 31.700 -0.236 0.000 0.936 322 S N -1.719 113.872 115.700 -0.182 0.000 2.601 322 S HA 0.399 4.870 4.470 0.000 0.000 0.244 322 S C 0.599 175.155 174.600 -0.074 0.000 1.001 322 S CA -0.058 58.091 58.200 -0.086 0.000 0.984 322 S CB -0.227 62.942 63.200 -0.053 0.000 0.842 322 S HN 0.123 nan 8.310 nan 0.000 0.474 323 K N 0.791 121.129 120.400 -0.104 0.000 2.499 323 K HA 0.688 5.008 4.320 0.000 0.000 0.277 323 K C -2.141 174.420 176.600 -0.065 0.000 1.025 323 K CA -1.011 55.231 56.287 -0.075 0.000 0.900 323 K CB 0.463 32.912 32.500 -0.085 0.000 1.494 323 K HN 0.208 nan 8.250 nan 0.000 0.442 324 D N 0.805 121.166 120.400 -0.065 0.000 2.492 324 D HA 0.487 5.127 4.640 0.000 0.000 0.248 324 D C -0.259 175.942 176.300 -0.165 0.000 1.101 324 D CA -0.550 53.396 54.000 -0.089 0.000 0.840 324 D CB 1.148 41.902 40.800 -0.077 0.000 1.209 324 D HN 0.497 nan 8.370 nan 0.000 0.524 325 L N 1.630 122.699 121.223 -0.257 0.000 2.529 325 L HA 0.135 4.476 4.340 0.000 0.000 0.287 325 L C 0.016 176.625 176.870 -0.434 0.000 1.241 325 L CA 0.557 55.143 54.840 -0.424 0.000 0.857 325 L CB 0.157 41.834 42.059 -0.638 0.000 1.113 325 L HN 0.385 nan 8.230 nan 0.000 0.504 326 I N 2.022 122.248 120.570 -0.573 0.000 2.499 326 I HA 0.528 4.698 4.170 0.000 0.000 0.288 326 I C -0.258 175.331 176.117 -0.880 0.000 1.048 326 I CA -0.449 60.458 61.300 -0.656 0.000 1.062 326 I CB 1.883 39.527 38.000 -0.594 0.000 1.238 326 I HN 0.656 nan 8.210 nan 0.000 0.426 327 A N 5.522 127.842 122.820 -0.832 0.000 2.325 327 A HA 0.842 5.162 4.320 0.000 0.000 0.333 327 A C -0.725 176.564 177.584 -0.491 0.000 1.155 327 A CA -0.421 51.160 52.037 -0.760 0.000 0.814 327 A CB 1.253 19.567 19.000 -1.145 0.000 1.206 327 A HN 0.806 nan 8.150 nan 0.000 0.482 328 E N 1.309 121.384 120.200 -0.208 0.000 2.308 328 E HA 0.695 5.046 4.350 0.000 0.000 0.275 328 E C -1.573 175.104 176.600 0.128 0.000 0.890 328 E CA -0.607 55.792 56.400 -0.003 0.000 0.754 328 E CB 1.388 31.127 29.700 0.064 0.000 1.207 328 E HN 0.507 nan 8.360 nan 0.000 0.426 329 I N 1.745 122.424 120.570 0.183 0.000 3.067 329 I HA 0.428 4.599 4.170 0.000 0.000 0.312 329 I C -0.607 175.672 176.117 0.270 0.000 1.073 329 I CA -1.182 60.283 61.300 0.274 0.000 1.016 329 I CB 2.079 40.264 38.000 0.309 0.000 1.227 329 I HN 0.649 nan 8.210 nan 0.000 0.456 330 Q N 2.486 122.484 119.800 0.329 0.000 2.386 330 Q HA 0.396 4.736 4.340 0.000 0.000 0.274 330 Q C -1.559 174.495 176.000 0.090 0.000 1.011 330 Q CA -1.077 54.841 55.803 0.191 0.000 0.867 330 Q CB 2.646 31.448 28.738 0.106 0.000 1.409 330 Q HN 0.579 nan 8.270 nan 0.000 0.395 331 K N 0.861 121.087 120.400 -0.290 0.000 2.168 331 K HA 0.180 4.500 4.320 0.000 0.000 0.258 331 K C -0.372 175.946 176.600 -0.469 0.000 1.010 331 K CA 0.443 56.201 56.287 -0.882 0.000 0.929 331 K CB 1.232 33.091 32.500 -1.068 0.000 0.998 331 K HN 0.745 nan 8.250 nan 0.000 0.479 332 Q N 0.882 120.391 119.800 -0.485 0.000 2.423 332 Q HA 0.336 4.677 4.340 0.000 0.000 0.201 332 Q C 0.322 176.173 176.000 -0.248 0.000 0.842 332 Q CA 0.159 55.807 55.803 -0.259 0.000 0.507 332 Q CB 0.378 29.038 28.738 -0.130 0.000 3.343 332 Q HN 0.779 nan 8.270 nan 0.000 0.254 333 G N 0.148 108.847 108.800 -0.167 0.000 2.514 333 G HA2 0.190 4.150 3.960 0.000 0.000 0.245 333 G HA3 0.190 4.150 3.960 0.000 0.000 0.245 333 G C -0.905 173.927 174.900 -0.113 0.000 1.488 333 G CA -0.325 44.702 45.100 -0.122 0.000 1.063 333 G HN 0.347 nan 8.290 nan 0.000 0.557 334 Q N 0.038 119.807 119.800 -0.051 0.000 2.844 334 Q HA 0.468 4.808 4.340 0.000 0.000 0.235 334 Q C 0.591 176.612 176.000 0.035 0.000 1.336 334 Q CA 0.628 56.423 55.803 -0.012 0.000 1.026 334 Q CB 0.634 29.370 28.738 -0.003 0.000 1.513 334 Q HN 0.994 nan 8.270 nan 0.000 0.577 335 G N 1.382 110.233 108.800 0.085 0.000 2.141 335 G HA2 -0.202 3.758 3.960 0.000 0.000 0.164 335 G HA3 -0.202 3.758 3.960 0.000 0.000 0.164 335 G C -0.323 174.672 174.900 0.158 0.000 1.009 335 G CA -0.744 44.451 45.100 0.159 0.000 0.677 335 G HN 0.426 nan 8.290 nan 0.000 0.508 336 Q N -0.609 119.276 119.800 0.141 0.000 2.303 336 Q HA 0.556 4.896 4.340 0.000 0.000 0.267 336 Q C -0.820 175.280 176.000 0.168 0.000 1.011 336 Q CA -0.713 55.185 55.803 0.158 0.000 0.740 336 Q CB 1.587 30.363 28.738 0.063 0.000 1.250 336 Q HN 0.305 nan 8.270 nan 0.000 0.458 337 W N 0.775 122.164 121.300 0.148 0.000 3.207 337 W HA 0.663 5.324 4.660 0.000 0.000 0.340 337 W C 0.048 176.686 176.519 0.199 0.000 1.336 337 W CA -0.366 57.094 57.345 0.191 0.000 1.097 337 W CB 0.973 30.605 29.460 0.288 0.000 1.671 337 W HN 0.482 nan 8.180 nan 0.000 0.636 338 T N -1.163 113.690 114.554 0.498 0.000 2.942 338 T HA 0.627 4.977 4.350 0.000 0.000 0.327 338 T C -1.547 173.378 174.700 0.376 0.000 1.360 338 T CA -0.901 61.400 62.100 0.335 0.000 1.055 338 T CB 1.527 70.489 68.868 0.158 0.000 1.261 338 T HN 0.520 nan 8.240 nan 0.000 0.485 339 Y N -0.463 119.916 120.300 0.132 0.000 2.576 339 Y HA 0.881 5.432 4.550 0.000 0.000 0.346 339 Y C -1.170 174.747 175.900 0.028 0.000 1.018 339 Y CA -1.380 56.766 58.100 0.077 0.000 1.050 339 Y CB 1.795 40.292 38.460 0.062 0.000 1.280 339 Y HN 0.680 nan 8.280 nan 0.000 0.474 340 Q N 2.287 122.163 119.800 0.126 0.000 2.269 340 Q HA 0.541 4.881 4.340 0.000 0.000 0.263 340 Q C -1.710 174.256 176.000 -0.056 0.000 0.983 340 Q CA -0.348 55.475 55.803 0.034 0.000 0.777 340 Q CB 2.467 31.270 28.738 0.107 0.000 1.273 340 Q HN 0.750 nan 8.270 nan 0.000 0.440 341 I N 4.051 124.568 120.570 -0.088 0.000 2.306 341 I HA 0.379 4.550 4.170 0.000 0.000 0.288 341 I C -0.491 175.457 176.117 -0.280 0.000 1.036 341 I CA -0.755 60.348 61.300 -0.329 0.000 1.221 341 I CB -0.153 37.671 38.000 -0.293 0.000 1.385 341 I HN 0.565 nan 8.210 nan 0.000 0.472 342 Y N 3.411 123.571 120.300 -0.233 0.000 3.012 342 Y HA 0.648 5.198 4.550 0.000 0.000 0.324 342 Y C 0.809 176.574 175.900 -0.225 0.000 1.342 342 Y CA -0.829 57.149 58.100 -0.204 0.000 1.076 342 Y CB 0.595 38.941 38.460 -0.189 0.000 1.372 342 Y HN 0.402 nan 8.280 nan 0.000 0.688 343 Q N -1.530 118.354 119.800 0.141 0.000 1.773 343 Q HA 0.185 4.525 4.340 0.000 0.000 0.185 343 Q C -1.244 174.817 176.000 0.101 0.000 0.660 343 Q CA 0.170 55.977 55.803 0.007 0.000 0.761 343 Q CB 0.955 29.639 28.738 -0.090 0.000 1.213 343 Q HN 0.715 nan 8.270 nan 0.000 0.399 344 E N 1.238 121.523 120.200 0.142 0.000 2.302 344 E HA 0.342 4.692 4.350 0.000 0.000 0.263 344 E C -2.787 173.860 176.600 0.078 0.000 0.897 344 E CA -2.136 54.333 56.400 0.115 0.000 0.809 344 E CB 1.811 31.586 29.700 0.126 0.000 1.270 344 E HN -0.083 nan 8.360 nan 0.000 0.410 345 P HA -0.168 nan 4.420 nan 0.000 0.265 345 P C -0.342 176.918 177.300 -0.066 0.000 1.132 345 P CA 1.082 64.043 63.100 -0.232 0.000 0.752 345 P CB 0.045 31.801 31.700 0.093 0.000 0.728 346 F N -0.013 119.666 119.950 -0.450 0.000 2.691 346 F HA -0.284 4.243 4.527 0.000 0.000 0.487 346 F C 1.039 176.745 175.800 -0.156 0.000 0.547 346 F CA 1.241 59.045 58.000 -0.326 0.000 0.988 346 F CB -1.436 37.362 39.000 -0.337 0.000 1.675 346 F HN 0.311 nan 8.300 nan 0.000 0.269 347 K N 2.509 122.917 120.400 0.015 0.000 2.142 347 K HA 0.200 4.520 4.320 0.000 0.000 0.250 347 K C 0.020 176.659 176.600 0.064 0.000 1.148 347 K CA -0.084 56.248 56.287 0.075 0.000 1.040 347 K CB -0.310 32.264 32.500 0.124 0.000 1.569 347 K HN 0.176 nan 8.250 nan 0.000 0.361 348 N N 2.185 120.911 118.700 0.043 0.000 2.492 348 N HA 0.045 4.785 4.740 0.000 0.000 0.262 348 N C 1.044 176.591 175.510 0.061 0.000 1.202 348 N CA 0.078 53.159 53.050 0.052 0.000 0.926 348 N CB 1.159 39.662 38.487 0.027 0.000 1.078 348 N HN 0.357 nan 8.380 nan 0.000 0.454 349 L N 0.889 122.145 121.223 0.054 0.000 2.577 349 L HA 0.241 4.581 4.340 0.000 0.000 0.225 349 L C 0.524 177.535 176.870 0.234 0.000 1.053 349 L CA 0.515 55.432 54.840 0.128 0.000 0.866 349 L CB 0.317 42.357 42.059 -0.033 0.000 1.132 349 L HN 0.361 nan 8.230 nan 0.000 0.486 350 K N 0.471 120.960 120.400 0.148 0.000 2.583 350 K HA 0.323 4.643 4.320 0.000 0.000 0.260 350 K C -1.417 175.182 176.600 -0.001 0.000 0.931 350 K CA -0.066 56.307 56.287 0.144 0.000 0.849 350 K CB 1.899 34.600 32.500 0.335 0.000 1.347 350 K HN 0.036 nan 8.250 nan 0.000 0.425 351 T N -0.621 113.839 114.554 -0.156 0.000 2.906 351 T HA 0.932 5.282 4.350 0.000 0.000 0.295 351 T C -0.013 174.256 174.700 -0.718 0.000 1.075 351 T CA -0.616 61.225 62.100 -0.432 0.000 1.005 351 T CB 2.283 71.002 68.868 -0.248 0.000 1.136 351 T HN 0.661 nan 8.240 nan 0.000 0.498 352 G N 0.374 108.434 108.800 -1.233 0.000 2.489 352 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 352 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 352 G C -1.946 172.705 174.900 -0.415 0.000 1.487 352 G CA -1.022 43.561 45.100 -0.862 0.000 0.795 352 G HN 0.785 nan 8.290 nan 0.000 0.513 353 K N 0.779 121.168 120.400 -0.018 0.000 2.347 353 K HA 0.308 4.628 4.320 0.000 0.000 0.262 353 K C -0.997 175.775 176.600 0.286 0.000 1.052 353 K CA -0.806 55.575 56.287 0.156 0.000 0.946 353 K CB 0.592 33.142 32.500 0.082 0.000 1.220 353 K HN 0.481 nan 8.250 nan 0.000 0.450 354 Y N 4.132 124.615 120.300 0.305 0.000 2.730 354 Y HA 0.093 4.643 4.550 0.000 0.000 0.357 354 Y C 0.015 176.053 175.900 0.230 0.000 1.167 354 Y CA -0.425 57.816 58.100 0.235 0.000 1.579 354 Y CB -0.469 38.095 38.460 0.172 0.000 1.262 354 Y HN 0.622 nan 8.280 nan 0.000 0.510 355 A N 5.974 128.688 122.820 -0.176 0.000 2.336 355 A HA 0.905 5.225 4.320 0.000 0.000 0.278 355 A C -0.107 177.259 177.584 -0.363 0.000 1.371 355 A CA -0.306 51.630 52.037 -0.168 0.000 0.842 355 A CB 0.615 19.578 19.000 -0.063 0.000 1.363 355 A HN 0.695 nan 8.150 nan 0.000 0.517 356 R N -4.398 116.005 120.500 -0.162 0.000 3.892 356 R HA 0.345 4.685 4.340 0.000 0.000 0.268 356 R C -0.270 176.014 176.300 -0.026 0.000 0.957 356 R CA 0.314 56.347 56.100 -0.111 0.000 0.927 356 R CB -0.630 29.584 30.300 -0.143 0.000 1.324 356 R HN 1.504 nan 8.270 nan 0.000 0.561 357 M N 2.468 122.067 119.600 -0.002 0.000 2.184 357 M HA 0.247 4.728 4.480 0.000 0.000 0.296 357 M C 1.740 178.053 176.300 0.022 0.000 1.165 357 M CA 1.434 56.743 55.300 0.015 0.000 1.175 357 M CB -0.576 32.038 32.600 0.023 0.000 1.392 357 M HN 0.629 nan 8.290 nan 0.000 0.457 358 R N 0.158 120.670 120.500 0.021 0.000 2.112 358 R HA 0.248 4.588 4.340 0.000 0.000 0.216 358 R C 1.724 178.037 176.300 0.022 0.000 1.080 358 R CA 1.263 57.375 56.100 0.020 0.000 0.996 358 R CB -0.325 29.984 30.300 0.016 0.000 0.902 358 R HN 0.847 nan 8.270 nan 0.000 0.449 359 G N 0.823 109.638 108.800 0.024 0.000 3.042 359 G HA2 0.323 4.283 3.960 0.000 0.000 0.212 359 G HA3 0.323 4.283 3.960 0.000 0.000 0.212 359 G C 0.369 175.288 174.900 0.032 0.000 1.166 359 G CA 0.121 45.236 45.100 0.026 0.000 0.767 359 G HN 0.466 nan 8.290 nan 0.000 0.546 360 A N -0.586 122.256 122.820 0.036 0.000 2.272 360 A HA 0.568 4.888 4.320 0.000 0.000 0.275 360 A C 0.576 178.190 177.584 0.051 0.000 1.096 360 A CA 0.177 52.241 52.037 0.045 0.000 0.822 360 A CB -0.380 18.648 19.000 0.047 0.000 1.088 360 A HN 0.934 nan 8.150 nan 0.000 0.495 361 H N 0.195 119.302 119.070 0.061 0.000 3.325 361 H HA 0.329 4.885 4.556 0.000 0.000 0.242 361 H C 0.930 176.300 175.328 0.070 0.000 1.117 361 H CA 0.365 56.453 56.048 0.067 0.000 1.470 361 H CB -1.125 28.688 29.762 0.085 0.000 1.573 361 H HN 0.707 nan 8.280 nan 0.000 0.501 362 T N 2.803 117.394 114.554 0.062 0.000 3.829 362 T HA -0.064 4.286 4.350 0.000 0.000 0.251 362 T C 0.783 175.529 174.700 0.077 0.000 1.030 362 T CA 0.074 62.217 62.100 0.071 0.000 0.954 362 T CB -0.913 67.983 68.868 0.047 0.000 1.120 362 T HN 0.752 nan 8.240 nan 0.000 0.633 363 N N 2.387 121.127 118.700 0.067 0.000 2.405 363 N HA -0.001 4.739 4.740 0.000 0.000 0.260 363 N C 0.540 176.094 175.510 0.072 0.000 1.152 363 N CA -0.219 52.853 53.050 0.036 0.000 0.948 363 N CB 0.713 39.196 38.487 -0.007 0.000 1.111 363 N HN 0.094 nan 8.380 nan 0.000 0.485 364 D N 3.390 123.862 120.400 0.121 0.000 2.137 364 D HA -0.194 4.447 4.640 0.000 0.000 0.189 364 D C 1.720 178.153 176.300 0.223 0.000 0.998 364 D CA 1.548 55.724 54.000 0.292 0.000 0.839 364 D CB -0.377 40.566 40.800 0.239 0.000 0.962 364 D HN 0.438 nan 8.370 nan 0.000 0.446 365 V N 0.705 120.657 119.914 0.062 0.000 2.867 365 V HA -0.196 3.924 4.120 0.000 0.000 0.260 365 V C 2.296 178.228 176.094 -0.270 0.000 1.099 365 V CA 1.272 63.565 62.300 -0.011 0.000 1.122 365 V CB -0.662 31.165 31.823 0.007 0.000 0.708 365 V HN 0.170 nan 8.190 nan 0.000 0.490 366 K N 0.178 120.351 120.400 -0.379 0.000 2.007 366 K HA -0.202 4.118 4.320 0.000 0.000 0.206 366 K C 2.367 178.883 176.600 -0.139 0.000 1.047 366 K CA 1.573 57.570 56.287 -0.483 0.000 0.937 366 K CB -0.080 32.281 32.500 -0.232 0.000 0.718 366 K HN 0.437 nan 8.250 nan 0.000 0.438 367 Q N 0.696 120.489 119.800 -0.012 0.000 2.014 367 Q HA -0.213 4.128 4.340 0.000 0.000 0.207 367 Q C 2.090 177.811 176.000 -0.465 0.000 0.993 367 Q CA 1.976 57.813 55.803 0.057 0.000 0.850 367 Q CB -0.274 28.609 28.738 0.242 0.000 0.916 367 Q HN 0.222 nan 8.270 nan 0.000 0.417 368 L N 0.050 120.901 121.223 -0.620 0.000 1.990 368 L HA -0.240 4.100 4.340 0.000 0.000 0.213 368 L C 2.088 178.817 176.870 -0.235 0.000 1.072 368 L CA 2.345 56.753 54.840 -0.721 0.000 0.755 368 L CB -0.950 40.925 42.059 -0.308 0.000 0.889 368 L HN 0.307 nan 8.230 nan 0.000 0.432 369 T N -1.363 113.273 114.554 0.136 0.000 2.674 369 T HA -0.202 4.149 4.350 0.000 0.000 0.265 369 T C 1.758 176.525 174.700 0.111 0.000 1.039 369 T CA 1.587 63.899 62.100 0.353 0.000 1.150 369 T CB -0.417 68.591 68.868 0.234 0.000 0.864 369 T HN 0.408 nan 8.240 nan 0.000 0.427 370 E N 0.899 121.081 120.200 -0.029 0.000 2.265 370 E HA -0.040 4.310 4.350 0.000 0.000 0.196 370 E C 2.447 178.768 176.600 -0.465 0.000 0.996 370 E CA 0.695 57.049 56.400 -0.076 0.000 0.832 370 E CB -0.173 29.589 29.700 0.103 0.000 0.756 370 E HN 0.526 nan 8.360 nan 0.000 0.491 371 A N 0.628 122.853 122.820 -0.992 0.000 1.855 371 A HA -0.137 4.183 4.320 0.000 0.000 0.215 371 A C 2.449 179.611 177.584 -0.703 0.000 1.191 371 A CA 1.106 52.136 52.037 -1.678 0.000 0.613 371 A CB -0.684 17.397 19.000 -1.531 0.000 0.829 371 A HN 0.124 nan 8.150 nan 0.000 0.442 372 V N 0.305 119.948 119.914 -0.453 0.000 2.278 372 V HA -0.413 3.707 4.120 0.000 0.000 0.251 372 V C 2.651 178.662 176.094 -0.139 0.000 1.062 372 V CA 2.528 64.614 62.300 -0.357 0.000 1.038 372 V CB -1.238 30.423 31.823 -0.269 0.000 0.646 372 V HN 0.654 nan 8.190 nan 0.000 0.447 373 Q N -0.220 119.554 119.800 -0.043 0.000 1.993 373 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 373 Q C 2.425 178.472 176.000 0.079 0.000 0.984 373 Q CA 1.511 57.361 55.803 0.078 0.000 0.837 373 Q CB -0.326 28.414 28.738 0.004 0.000 0.902 373 Q HN 0.561 nan 8.270 nan 0.000 0.423 374 K N 0.224 120.626 120.400 0.003 0.000 2.207 374 K HA -0.225 4.095 4.320 0.000 0.000 0.208 374 K C 1.992 178.535 176.600 -0.094 0.000 1.046 374 K CA 1.133 57.422 56.287 0.004 0.000 0.929 374 K CB -0.196 32.306 32.500 0.002 0.000 0.720 374 K HN 0.213 nan 8.250 nan 0.000 0.463 375 I N 0.953 121.412 120.570 -0.185 0.000 2.072 375 I HA -0.232 3.938 4.170 0.000 0.000 0.235 375 I C 2.329 178.415 176.117 -0.052 0.000 1.058 375 I CA 1.646 62.789 61.300 -0.261 0.000 1.320 375 I CB -1.819 36.223 38.000 0.069 0.000 1.047 375 I HN 0.181 nan 8.210 nan 0.000 0.397 376 T N 0.914 115.505 114.554 0.061 0.000 2.649 376 T HA -0.262 4.088 4.350 0.000 0.000 0.268 376 T C 1.863 176.493 174.700 -0.116 0.000 1.036 376 T CA 2.765 64.848 62.100 -0.028 0.000 1.157 376 T CB -0.978 67.862 68.868 -0.046 0.000 0.861 376 T HN 0.622 nan 8.240 nan 0.000 0.445 377 T N 0.808 115.386 114.554 0.040 0.000 2.881 377 T HA -0.099 4.251 4.350 0.000 0.000 0.270 377 T C 1.737 176.498 174.700 0.102 0.000 1.068 377 T CA 1.408 63.584 62.100 0.126 0.000 1.131 377 T CB -0.387 68.709 68.868 0.381 0.000 0.871 377 T HN 0.554 nan 8.240 nan 0.000 0.479 378 E N 1.047 121.312 120.200 0.107 0.000 2.047 378 E HA -0.055 4.295 4.350 0.000 0.000 0.191 378 E C 2.385 179.058 176.600 0.121 0.000 0.987 378 E CA 1.175 57.672 56.400 0.162 0.000 0.799 378 E CB -0.307 29.484 29.700 0.151 0.000 0.752 378 E HN 0.560 nan 8.360 nan 0.000 0.449 379 S N 0.016 115.768 115.700 0.087 0.000 2.500 379 S HA -0.093 4.377 4.470 0.000 0.000 0.239 379 S C 1.642 176.254 174.600 0.020 0.000 0.989 379 S CA 0.453 58.739 58.200 0.142 0.000 0.951 379 S CB -0.019 63.187 63.200 0.010 0.000 0.759 379 S HN 0.073 nan 8.310 nan 0.000 0.523 380 I N 0.765 121.284 120.570 -0.086 0.000 2.731 380 I HA 0.079 4.249 4.170 0.000 0.000 0.235 380 I C 2.419 178.537 176.117 0.001 0.000 1.064 380 I CA 0.429 61.595 61.300 -0.224 0.000 1.439 380 I CB -1.656 36.184 38.000 -0.267 0.000 1.255 380 I HN 0.065 nan 8.210 nan 0.000 0.446 381 V N 1.595 121.559 119.914 0.083 0.000 2.357 381 V HA -0.320 3.800 4.120 0.000 0.000 0.257 381 V C 2.349 178.527 176.094 0.140 0.000 1.082 381 V CA 2.101 64.491 62.300 0.150 0.000 1.078 381 V CB -0.501 31.395 31.823 0.122 0.000 0.663 381 V HN 0.331 nan 8.190 nan 0.000 0.455 382 I N -2.933 117.597 120.570 -0.067 0.000 2.685 382 I HA -0.035 4.135 4.170 0.000 0.000 0.251 382 I C 2.127 177.722 176.117 -0.870 0.000 1.102 382 I CA 1.056 62.078 61.300 -0.465 0.000 1.442 382 I CB -0.099 37.418 38.000 -0.806 0.000 1.194 382 I HN 0.332 nan 8.210 nan 0.000 0.448 383 W N 0.345 121.355 121.300 -0.484 0.000 2.842 383 W HA 0.312 4.972 4.660 0.000 0.000 0.267 383 W C 1.234 177.371 176.519 -0.637 0.000 1.219 383 W CA 0.837 57.761 57.345 -0.702 0.000 1.458 383 W CB 0.046 29.050 29.460 -0.760 0.000 1.006 383 W HN 0.280 nan 8.180 nan 0.000 0.603 384 G N 2.589 111.269 108.800 -0.200 0.000 2.212 384 G HA2 -0.277 3.683 3.960 0.000 0.000 0.255 384 G HA3 -0.277 3.683 3.960 0.000 0.000 0.255 384 G C -0.109 174.642 174.900 -0.248 0.000 1.062 384 G CA 0.701 45.707 45.100 -0.157 0.000 0.815 384 G HN 0.368 nan 8.290 nan 0.000 0.497 385 K N -1.834 118.441 120.400 -0.208 0.000 2.548 385 K HA 0.801 5.121 4.320 0.000 0.000 0.282 385 K C -0.366 176.148 176.600 -0.143 0.000 1.006 385 K CA -0.569 55.643 56.287 -0.125 0.000 0.892 385 K CB 1.004 33.480 32.500 -0.039 0.000 1.499 385 K HN 0.511 nan 8.250 nan 0.000 0.433 386 T N -0.702 113.803 114.554 -0.082 0.000 2.767 386 T HA 0.459 4.809 4.350 0.000 0.000 0.284 386 T C -2.481 172.134 174.700 -0.143 0.000 0.973 386 T CA -1.957 60.093 62.100 -0.084 0.000 0.996 386 T CB 0.897 69.767 68.868 0.003 0.000 0.927 386 T HN 0.295 nan 8.240 nan 0.000 0.456 387 P HA 0.239 nan 4.420 nan 0.000 0.271 387 P C -0.466 176.606 177.300 -0.380 0.000 1.218 387 P CA -0.626 62.195 63.100 -0.465 0.000 0.780 387 P CB 0.500 31.704 31.700 -0.826 0.000 0.901 388 K N 3.194 123.390 120.400 -0.340 0.000 2.312 388 K HA 0.230 4.550 4.320 0.000 0.000 0.287 388 K C -1.091 175.338 176.600 -0.285 0.000 1.062 388 K CA -0.163 56.008 56.287 -0.193 0.000 0.934 388 K CB -0.132 32.279 32.500 -0.149 0.000 1.027 388 K HN 0.208 nan 8.250 nan 0.000 0.478 389 F N 3.938 123.798 119.950 -0.150 0.000 2.411 389 F HA 0.244 4.771 4.527 0.000 0.000 0.355 389 F C 0.351 176.024 175.800 -0.212 0.000 1.117 389 F CA -0.281 57.616 58.000 -0.172 0.000 1.139 389 F CB 1.315 40.229 39.000 -0.143 0.000 1.120 389 F HN 0.353 nan 8.300 nan 0.000 0.493 390 K N 5.715 126.105 120.400 -0.018 0.000 2.266 390 K HA 0.382 4.702 4.320 0.000 0.000 0.274 390 K C -0.862 175.716 176.600 -0.036 0.000 1.090 390 K CA -0.306 55.954 56.287 -0.046 0.000 0.925 390 K CB 0.717 33.212 32.500 -0.010 0.000 1.225 390 K HN 0.525 nan 8.250 nan 0.000 0.458 391 L N 5.629 126.747 121.223 -0.174 0.000 2.290 391 L HA 0.230 4.570 4.340 0.000 0.000 0.284 391 L C -1.709 175.148 176.870 -0.021 0.000 1.078 391 L CA -1.831 52.877 54.840 -0.221 0.000 0.815 391 L CB 0.757 42.409 42.059 -0.679 0.000 1.162 391 L HN 0.383 nan 8.230 nan 0.000 0.435 392 P HA 0.223 nan 4.420 nan 0.000 0.230 392 P C -0.522 176.849 177.300 0.119 0.000 1.791 392 P CA 0.381 63.549 63.100 0.113 0.000 1.020 392 P CB 0.447 32.262 31.700 0.191 0.000 1.977 393 I N -0.682 119.959 120.570 0.117 0.000 2.836 393 I HA 0.140 4.310 4.170 0.000 0.000 0.298 393 I C -1.096 174.983 176.117 -0.063 0.000 1.600 393 I CA -0.992 60.353 61.300 0.075 0.000 0.972 393 I CB 2.753 40.816 38.000 0.105 0.000 1.385 393 I HN -0.070 nan 8.210 nan 0.000 0.520 394 Q N 4.662 124.379 119.800 -0.139 0.000 2.311 394 Q HA 0.036 4.376 4.340 0.000 0.000 0.272 394 Q C 0.847 176.483 176.000 -0.607 0.000 1.012 394 Q CA 0.410 56.059 55.803 -0.257 0.000 0.891 394 Q CB 1.295 29.950 28.738 -0.139 0.000 1.201 394 Q HN 0.575 nan 8.270 nan 0.000 0.391 395 K N 3.267 123.195 120.400 -0.786 0.000 1.988 395 K HA -0.284 4.036 4.320 0.000 0.000 0.221 395 K C 1.094 177.317 176.600 -0.628 0.000 1.053 395 K CA 2.398 57.979 56.287 -1.176 0.000 0.959 395 K CB 0.050 32.237 32.500 -0.521 0.000 0.728 395 K HN 0.679 nan 8.250 nan 0.000 0.447 396 E N -0.264 119.756 120.200 -0.300 0.000 2.333 396 E HA -0.139 4.211 4.350 0.000 0.000 0.200 396 E C 1.712 178.282 176.600 -0.050 0.000 1.010 396 E CA 1.615 57.940 56.400 -0.126 0.000 0.841 396 E CB -0.036 29.629 29.700 -0.059 0.000 0.757 396 E HN 0.394 nan 8.360 nan 0.000 0.508 397 T N -0.566 113.942 114.554 -0.076 0.000 2.976 397 T HA -0.072 4.278 4.350 0.000 0.000 0.257 397 T C 1.122 175.906 174.700 0.139 0.000 1.051 397 T CA 0.453 62.571 62.100 0.030 0.000 1.141 397 T CB -0.143 68.716 68.868 -0.016 0.000 0.881 397 T HN 0.413 nan 8.240 nan 0.000 0.461 398 W N 2.232 123.432 121.300 -0.167 0.000 2.407 398 W HA 0.014 4.674 4.660 0.000 0.000 0.305 398 W C 1.252 177.799 176.519 0.046 0.000 1.196 398 W CA 0.796 58.093 57.345 -0.080 0.000 1.311 398 W CB -0.029 29.336 29.460 -0.158 0.000 1.135 398 W HN 0.292 nan 8.180 nan 0.000 0.514 399 E N -0.179 120.060 120.200 0.066 0.000 2.533 399 E HA -0.110 4.240 4.350 0.000 0.000 0.203 399 E C 1.180 177.805 176.600 0.042 0.000 1.101 399 E CA 0.742 57.158 56.400 0.026 0.000 0.894 399 E CB 0.119 29.754 29.700 -0.109 0.000 0.843 399 E HN 0.110 nan 8.360 nan 0.000 0.552 400 T N -1.674 112.935 114.554 0.091 0.000 2.966 400 T HA 0.054 4.404 4.350 0.000 0.000 0.254 400 T C 0.159 174.872 174.700 0.021 0.000 0.961 400 T CA -0.086 62.076 62.100 0.103 0.000 0.915 400 T CB 0.245 69.257 68.868 0.240 0.000 1.186 400 T HN 0.229 nan 8.240 nan 0.000 0.505 401 W N 0.679 121.905 121.300 -0.124 0.000 2.304 401 W HA 0.406 5.066 4.660 0.000 0.000 0.326 401 W C 1.460 177.873 176.519 -0.176 0.000 0.920 401 W CA -1.708 55.571 57.345 -0.111 0.000 1.518 401 W CB -0.039 29.454 29.460 0.056 0.000 1.112 401 W HN 0.332 nan 8.180 nan 0.000 0.528 402 W N -1.041 119.954 121.300 -0.508 0.000 2.379 402 W HA -0.062 4.598 4.660 0.000 0.000 0.307 402 W C 1.386 177.687 176.519 -0.363 0.000 1.200 402 W CA 1.619 58.489 57.345 -0.792 0.000 1.297 402 W CB -1.792 26.707 29.460 -1.601 0.000 1.140 402 W HN -0.237 nan 8.180 nan 0.000 0.507 403 T N 1.371 115.279 114.554 -1.076 0.000 2.946 403 T HA -0.245 4.106 4.350 0.000 0.000 0.270 403 T C 1.483 175.931 174.700 -0.420 0.000 1.129 403 T CA 2.296 63.769 62.100 -1.046 0.000 1.103 403 T CB -0.217 67.885 68.868 -1.276 0.000 0.839 403 T HN 0.112 nan 8.240 nan 0.000 0.544 404 E N -0.443 119.554 120.200 -0.339 0.000 2.102 404 E HA 0.080 4.430 4.350 0.000 0.000 0.190 404 E C 0.643 177.008 176.600 -0.393 0.000 0.971 404 E CA 0.875 57.010 56.400 -0.441 0.000 0.821 404 E CB 0.065 29.334 29.700 -0.718 0.000 0.777 404 E HN 0.697 nan 8.360 nan 0.000 0.460 405 Y N -1.806 118.533 120.300 0.064 0.000 2.584 405 Y HA 0.221 4.772 4.550 0.000 0.000 0.254 405 Y C 0.124 176.126 175.900 0.170 0.000 1.177 405 Y CA -0.753 57.410 58.100 0.105 0.000 1.216 405 Y CB -0.221 38.309 38.460 0.117 0.000 1.172 405 Y HN 0.108 nan 8.280 nan 0.000 0.529 406 W N 4.273 125.630 121.300 0.095 0.000 1.371 406 W HA 0.146 4.807 4.660 0.000 0.000 0.482 406 W C -0.621 175.903 176.519 0.009 0.000 0.640 406 W CA -0.070 57.333 57.345 0.096 0.000 2.164 406 W CB -0.074 29.498 29.460 0.188 0.000 1.613 406 W HN 0.290 nan 8.180 nan 0.000 0.212 407 Q N 2.810 122.529 119.800 -0.136 0.000 3.254 407 Q HA 0.358 4.699 4.340 0.000 0.000 0.315 407 Q C 0.008 175.712 176.000 -0.492 0.000 1.405 407 Q CA -0.048 55.611 55.803 -0.239 0.000 0.966 407 Q CB 0.095 28.730 28.738 -0.172 0.000 1.706 407 Q HN 0.264 nan 8.270 nan 0.000 0.525 408 A N -0.109 122.251 122.820 -0.766 0.000 2.606 408 A HA 0.541 4.861 4.320 0.000 0.000 0.293 408 A C 0.620 177.702 177.584 -0.836 0.000 1.082 408 A CA -0.648 50.777 52.037 -1.019 0.000 0.685 408 A CB 1.031 19.144 19.000 -1.478 0.000 1.284 408 A HN 0.338 nan 8.150 nan 0.000 0.408 409 T N -0.824 113.145 114.554 -0.974 0.000 2.697 409 T HA 0.067 4.417 4.350 0.000 0.000 0.244 409 T C 1.029 175.512 174.700 -0.361 0.000 1.090 409 T CA 0.918 62.654 62.100 -0.606 0.000 1.255 409 T CB -0.822 67.703 68.868 -0.573 0.000 0.931 409 T HN 0.906 nan 8.240 nan 0.000 0.406 410 W N 1.858 123.228 121.300 0.117 0.000 2.257 410 W HA 0.448 5.108 4.660 0.000 0.000 0.337 410 W C -0.759 175.995 176.519 0.391 0.000 1.321 410 W CA -1.166 56.290 57.345 0.186 0.000 1.267 410 W CB -0.303 29.207 29.460 0.083 0.000 1.187 410 W HN 0.206 nan 8.180 nan 0.000 0.565 411 I N 6.107 127.020 120.570 0.571 0.000 2.347 411 I HA 0.121 4.291 4.170 0.000 0.000 0.283 411 I C -1.504 174.598 176.117 -0.026 0.000 1.058 411 I CA -2.168 59.298 61.300 0.278 0.000 1.202 411 I CB 0.719 38.651 38.000 -0.114 0.000 1.386 411 I HN 0.007 nan 8.210 nan 0.000 0.475 412 P HA 0.018 nan 4.420 nan 0.000 0.268 412 P C -0.299 176.780 177.300 -0.369 0.000 1.208 412 P CA -0.089 63.013 63.100 0.004 0.000 0.777 412 P CB 0.866 32.714 31.700 0.247 0.000 0.875 413 E N 0.884 120.949 120.200 -0.225 0.000 2.404 413 E HA 0.154 4.504 4.350 0.000 0.000 0.261 413 E C -0.403 176.088 176.600 -0.182 0.000 1.074 413 E CA 0.687 56.888 56.400 -0.332 0.000 0.917 413 E CB 0.309 29.927 29.700 -0.137 0.000 0.965 413 E HN 0.487 nan 8.360 nan 0.000 0.433 414 W N 0.272 121.484 121.300 -0.147 0.000 3.137 414 W HA 0.620 5.280 4.660 0.000 0.000 0.324 414 W C -0.890 175.386 176.519 -0.406 0.000 1.253 414 W CA -1.024 56.128 57.345 -0.321 0.000 1.183 414 W CB 0.500 29.619 29.460 -0.568 0.000 1.424 414 W HN 0.378 nan 8.180 nan 0.000 0.566 415 E N 0.583 120.627 120.200 -0.260 0.000 2.408 415 E HA 0.709 5.059 4.350 0.000 0.000 0.275 415 E C -1.991 174.256 176.600 -0.589 0.000 0.935 415 E CA -0.994 55.242 56.400 -0.274 0.000 0.775 415 E CB 2.353 32.002 29.700 -0.084 0.000 1.277 415 E HN 0.334 nan 8.360 nan 0.000 0.455 416 F N 1.034 120.942 119.950 -0.070 0.000 2.493 416 F HA 0.316 4.844 4.527 0.000 0.000 0.329 416 F C -0.195 175.577 175.800 -0.047 0.000 1.126 416 F CA -0.982 56.952 58.000 -0.111 0.000 0.937 416 F CB 1.665 40.578 39.000 -0.144 0.000 1.146 416 F HN 0.118 nan 8.300 nan 0.000 0.442 417 V N 4.323 124.304 119.914 0.113 0.000 2.493 417 V HA -0.099 4.021 4.120 0.000 0.000 0.292 417 V C 0.481 176.619 176.094 0.073 0.000 1.016 417 V CA 0.306 62.653 62.300 0.078 0.000 1.097 417 V CB -0.137 31.725 31.823 0.065 0.000 0.947 417 V HN 0.808 nan 8.190 nan 0.000 0.479 418 N N 2.982 121.719 118.700 0.061 0.000 2.124 418 N HA -0.049 4.691 4.740 0.000 0.000 0.189 418 N C 0.785 176.315 175.510 0.033 0.000 1.050 418 N CA 1.137 54.215 53.050 0.046 0.000 0.848 418 N CB -0.296 38.217 38.487 0.044 0.000 1.027 418 N HN 0.803 nan 8.380 nan 0.000 0.435 419 T N -0.108 114.465 114.554 0.033 0.000 2.913 419 T HA 0.496 4.846 4.350 0.000 0.000 0.287 419 T C -2.497 172.217 174.700 0.022 0.000 1.008 419 T CA -1.721 60.393 62.100 0.023 0.000 1.067 419 T CB 1.377 70.257 68.868 0.020 0.000 0.996 419 T HN -0.102 nan 8.240 nan 0.000 0.513 420 P HA 0.514 nan 4.420 nan 0.000 0.273 420 P C -2.577 174.727 177.300 0.007 0.000 1.250 420 P CA -1.006 62.096 63.100 0.003 0.000 0.793 420 P CB -0.496 31.196 31.700 -0.014 0.000 1.011 421 P HA 0.402 nan 4.420 nan 0.000 0.307 421 P C 0.125 177.420 177.300 -0.008 0.000 1.385 421 P CA -0.702 62.407 63.100 0.016 0.000 1.108 421 P CB 1.260 32.988 31.700 0.047 0.000 1.505 422 L N 1.141 122.351 121.223 -0.023 0.000 2.162 422 L HA -0.041 4.300 4.340 0.000 0.000 0.205 422 L C 2.174 179.044 176.870 0.001 0.000 1.086 422 L CA 1.610 56.423 54.840 -0.046 0.000 0.778 422 L CB -1.955 40.034 42.059 -0.118 0.000 0.928 422 L HN 0.253 nan 8.230 nan 0.000 0.446 423 V N 1.415 121.364 119.914 0.057 0.000 2.285 423 V HA -0.522 3.598 4.120 0.000 0.000 0.260 423 V C 2.811 178.961 176.094 0.093 0.000 1.089 423 V CA 3.091 65.473 62.300 0.136 0.000 1.082 423 V CB -1.508 30.415 31.823 0.165 0.000 0.681 423 V HN 0.988 nan 8.190 nan 0.000 0.452 424 K N 1.579 122.001 120.400 0.035 0.000 2.127 424 K HA -0.258 4.062 4.320 0.000 0.000 0.208 424 K C 1.930 178.511 176.600 -0.031 0.000 1.047 424 K CA 2.400 58.682 56.287 -0.008 0.000 0.927 424 K CB -1.028 31.434 32.500 -0.064 0.000 0.716 424 K HN 0.511 nan 8.250 nan 0.000 0.450 425 L N -2.246 118.952 121.223 -0.042 0.000 2.412 425 L HA -0.249 4.091 4.340 0.000 0.000 0.242 425 L C 0.509 177.174 176.870 -0.342 0.000 1.139 425 L CA 2.176 56.950 54.840 -0.110 0.000 0.818 425 L CB -1.794 40.368 42.059 0.171 0.000 0.998 425 L HN 0.396 nan 8.230 nan 0.000 0.421 426 W N -4.833 116.470 121.300 0.006 0.000 3.075 426 W HA 0.592 5.252 4.660 0.000 0.000 0.334 426 W C 0.126 176.653 176.519 0.013 0.000 1.243 426 W CA -0.534 56.814 57.345 0.005 0.000 1.170 426 W CB 0.108 29.573 29.460 0.008 0.000 1.452 426 W HN 0.197 nan 8.180 nan 0.000 0.572 427 Y N 0.419 120.869 120.300 0.250 0.000 2.787 427 Y HA 0.356 4.906 4.550 0.000 0.000 0.400 427 Y C 0.105 176.083 175.900 0.129 0.000 1.388 427 Y CA 0.643 58.830 58.100 0.145 0.000 1.814 427 Y CB -1.610 36.919 38.460 0.113 0.000 1.241 427 Y HN 0.752 nan 8.280 nan 0.000 0.483 428 Q N 3.144 123.013 119.800 0.115 0.000 2.372 428 Q HA 0.797 5.137 4.340 0.000 0.000 0.273 428 Q C -0.644 175.395 176.000 0.066 0.000 1.078 428 Q CA -0.419 55.448 55.803 0.107 0.000 0.806 428 Q CB 1.849 30.692 28.738 0.175 0.000 1.332 428 Q HN 1.670 nan 8.270 nan 0.000 0.435 429 L N -0.282 120.952 121.223 0.017 0.000 2.276 429 L HA 0.756 5.096 4.340 0.000 0.000 0.286 429 L C 0.311 177.103 176.870 -0.130 0.000 1.024 429 L CA -0.891 53.925 54.840 -0.040 0.000 0.826 429 L CB 1.402 43.427 42.059 -0.058 0.000 1.211 429 L HN 0.725 nan 8.230 nan 0.000 0.422 430 E N 0.000 120.108 120.200 -0.153 0.000 2.725 430 E HA 0.000 4.350 4.350 0.000 0.000 0.291 430 E CA 0.000 56.139 56.400 -0.436 0.000 0.976 430 E CB 0.000 29.539 29.700 -0.268 0.000 0.812 430 E HN 0.000 nan 8.360 nan 0.000 0.440