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 1dtt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETX XIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLX KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK GIG 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 0.000 177.361 177.300 0.102 0.000 1.155 1 P CA 0.000 63.149 63.100 0.081 0.000 0.800 1 P CB 0.000 31.747 31.700 0.078 0.000 0.726 2 I N 0.447 121.075 120.570 0.098 0.000 2.353 2 I HA 0.333 4.515 4.170 0.019 0.000 0.293 2 I C 0.619 176.810 176.117 0.124 0.000 0.992 2 I CA -0.287 61.078 61.300 0.109 0.000 1.268 2 I CB 1.675 39.732 38.000 0.096 0.000 1.387 2 I HN 0.041 nan 8.210 nan 0.000 0.478 3 S N 7.850 123.640 115.700 0.150 0.000 2.554 3 S HA 0.384 4.866 4.470 0.019 0.000 0.278 3 S C -1.939 172.792 174.600 0.218 0.000 1.242 3 S CA -0.875 57.453 58.200 0.213 0.000 1.051 3 S CB 1.216 64.553 63.200 0.228 0.000 0.986 3 S HN 0.484 nan 8.310 nan 0.000 0.502 4 P HA 0.327 nan 4.420 nan 0.000 0.211 4 P C -0.663 176.851 177.300 0.357 0.000 1.833 4 P CA 0.036 63.297 63.100 0.267 0.000 0.938 4 P CB -0.267 31.545 31.700 0.188 0.000 1.808 5 I N -0.726 119.986 120.570 0.237 0.000 2.493 5 I HA 0.320 4.502 4.170 0.019 0.000 0.298 5 I C 0.089 176.256 176.117 0.084 0.000 0.998 5 I CA -1.333 60.043 61.300 0.126 0.000 1.137 5 I CB 2.367 40.351 38.000 -0.027 0.000 1.310 5 I HN -0.102 nan 8.210 nan 0.000 0.445 6 E N 5.311 125.548 120.200 0.062 0.000 2.328 6 E HA 0.059 4.420 4.350 0.019 0.000 0.265 6 E C -0.205 176.417 176.600 0.037 0.000 1.057 6 E CA -0.364 56.066 56.400 0.051 0.000 0.916 6 E CB 0.576 30.301 29.700 0.041 0.000 0.993 6 E HN 0.671 nan 8.360 nan 0.000 0.446 7 T N 0.791 115.373 114.554 0.048 0.000 2.855 7 T HA 0.123 4.484 4.350 0.019 0.000 0.322 7 T C 0.514 175.239 174.700 0.042 0.000 1.088 7 T CA -0.444 61.687 62.100 0.051 0.000 1.104 7 T CB 0.940 69.846 68.868 0.064 0.000 0.996 7 T HN 0.338 nan 8.240 nan 0.000 0.549 8 V N -0.460 119.485 119.914 0.051 0.000 2.539 8 V HA 0.638 4.769 4.120 0.019 0.000 0.292 8 V C -2.437 173.680 176.094 0.039 0.000 1.045 8 V CA -2.693 59.630 62.300 0.039 0.000 0.945 8 V CB 0.828 32.682 31.823 0.051 0.000 0.993 8 V HN 0.904 nan 8.190 nan 0.000 0.464 9 P HA 0.229 nan 4.420 nan 0.000 0.270 9 P C -0.691 176.567 177.300 -0.069 0.000 1.242 9 P CA 0.114 63.203 63.100 -0.018 0.000 0.768 9 P CB 1.113 32.796 31.700 -0.028 0.000 0.820 10 V N 5.521 125.381 119.914 -0.090 0.000 2.378 10 V HA 0.299 4.430 4.120 0.019 0.000 0.288 10 V C 0.396 176.327 176.094 -0.271 0.000 1.016 10 V CA -0.543 61.627 62.300 -0.216 0.000 0.840 10 V CB 1.742 33.422 31.823 -0.239 0.000 0.994 10 V HN 0.419 nan 8.190 nan 0.000 0.431 11 K N 4.139 124.402 120.400 -0.228 0.000 2.156 11 K HA 0.592 4.923 4.320 0.019 0.000 0.254 11 K C -0.751 175.775 176.600 -0.122 0.000 0.950 11 K CA -0.815 55.386 56.287 -0.142 0.000 0.849 11 K CB 2.361 34.797 32.500 -0.107 0.000 1.100 11 K HN 0.318 nan 8.250 nan 0.000 0.434 12 L N 1.946 123.120 121.223 -0.081 0.000 2.436 12 L HA 0.207 4.558 4.340 0.019 0.000 0.265 12 L C 0.824 177.676 176.870 -0.031 0.000 1.168 12 L CA -0.051 54.773 54.840 -0.026 0.000 0.815 12 L CB 0.056 42.043 42.059 -0.119 0.000 1.109 12 L HN 0.448 nan 8.230 nan 0.000 0.462 13 K N 3.108 123.509 120.400 0.002 0.000 2.550 13 K HA -0.005 4.326 4.320 0.019 0.000 0.280 13 K C -2.066 174.531 176.600 -0.006 0.000 0.987 13 K CA -0.893 55.391 56.287 -0.005 0.000 1.048 13 K CB -0.163 32.347 32.500 0.017 0.000 0.879 13 K HN 0.417 nan 8.250 nan 0.000 0.491 14 P HA -0.050 nan 4.420 nan 0.000 0.268 14 P C 0.111 177.418 177.300 0.011 0.000 1.205 14 P CA 0.227 63.326 63.100 -0.003 0.000 0.771 14 P CB 0.591 32.286 31.700 -0.008 0.000 0.858 15 G N 1.541 110.353 108.800 0.020 0.000 2.353 15 G HA2 -0.120 3.851 3.960 0.019 0.000 0.294 15 G HA3 -0.120 3.851 3.960 0.019 0.000 0.294 15 G C -0.434 174.487 174.900 0.035 0.000 1.077 15 G CA 0.323 45.440 45.100 0.028 0.000 1.098 15 G HN 0.721 nan 8.290 nan 0.000 0.511 16 M N -0.546 119.080 119.600 0.044 0.000 2.822 16 M HA 0.491 4.982 4.480 0.019 0.000 0.275 16 M C -2.129 174.215 176.300 0.073 0.000 1.084 16 M CA -0.765 54.569 55.300 0.056 0.000 0.814 16 M CB 1.685 34.313 32.600 0.047 0.000 1.693 16 M HN 0.250 nan 8.290 nan 0.000 0.531 17 D N 0.477 120.939 120.400 0.103 0.000 2.523 17 D HA 0.689 5.340 4.640 0.019 0.000 0.236 17 D C -0.365 176.031 176.300 0.161 0.000 1.094 17 D CA 0.233 54.329 54.000 0.159 0.000 0.942 17 D CB 2.188 43.120 40.800 0.221 0.000 1.447 17 D HN 0.825 nan 8.370 nan 0.000 0.479 18 G N 1.423 110.320 108.800 0.162 0.000 2.474 18 G HA2 0.269 4.240 3.960 0.019 0.000 0.233 18 G HA3 0.269 4.240 3.960 0.019 0.000 0.233 18 G C -2.137 172.921 174.900 0.264 0.000 1.278 18 G CA -0.526 44.565 45.100 -0.014 0.000 0.861 18 G HN 0.370 nan 8.290 nan 0.000 0.567 19 P HA 0.008 nan 4.420 nan 0.000 0.273 19 P C 0.477 177.918 177.300 0.235 0.000 1.237 19 P CA 0.670 63.891 63.100 0.201 0.000 0.813 19 P CB 0.249 32.043 31.700 0.156 0.000 0.930 20 K N -2.029 118.452 120.400 0.135 0.000 2.614 20 K HA 0.214 4.545 4.320 0.019 0.000 0.198 20 K C 0.031 176.660 176.600 0.048 0.000 1.338 20 K CA -0.244 56.095 56.287 0.087 0.000 1.066 20 K CB -0.509 32.033 32.500 0.071 0.000 1.119 20 K HN 0.180 nan 8.250 nan 0.000 0.609 21 V N 0.410 120.350 119.914 0.043 0.000 3.332 21 V HA 0.127 4.258 4.120 0.019 0.000 0.305 21 V C 0.201 176.300 176.094 0.009 0.000 1.114 21 V CA -0.292 62.014 62.300 0.010 0.000 1.194 21 V CB 0.640 32.455 31.823 -0.014 0.000 1.027 21 V HN 0.397 nan 8.190 nan 0.000 0.492 22 K N 1.571 121.969 120.400 -0.004 0.000 2.098 22 K HA 0.422 4.754 4.320 0.019 0.000 0.258 22 K C -0.306 176.315 176.600 0.035 0.000 0.973 22 K CA -0.841 55.457 56.287 0.018 0.000 0.898 22 K CB 1.449 33.963 32.500 0.023 0.000 1.057 22 K HN 0.908 nan 8.250 nan 0.000 0.447 23 Q N 4.206 124.056 119.800 0.083 0.000 2.314 23 Q HA 0.146 4.497 4.340 0.019 0.000 0.257 23 Q C -1.327 174.834 176.000 0.269 0.000 0.975 23 Q CA -0.544 55.360 55.803 0.168 0.000 0.933 23 Q CB 0.419 29.233 28.738 0.127 0.000 1.195 23 Q HN 0.445 nan 8.270 nan 0.000 0.426 24 W N 4.436 125.749 121.300 0.022 0.000 2.311 24 W HA 0.548 5.219 4.660 0.019 0.000 0.310 24 W C -2.617 173.904 176.519 0.003 0.000 1.274 24 W CA -3.366 53.987 57.345 0.015 0.000 1.215 24 W CB -1.006 28.467 29.460 0.022 0.000 1.227 24 W HN 0.545 nan 8.180 nan 0.000 0.523 25 P HA -0.002 nan 4.420 nan 0.000 0.269 25 P C -0.377 176.808 177.300 -0.192 0.000 1.185 25 P CA 0.645 63.721 63.100 -0.041 0.000 0.769 25 P CB 0.478 32.166 31.700 -0.019 0.000 0.809 26 L N 0.252 121.366 121.223 -0.181 0.000 2.359 26 L HA 0.420 4.771 4.340 0.019 0.000 0.256 26 L C 0.551 177.307 176.870 -0.190 0.000 1.026 26 L CA -0.994 53.699 54.840 -0.246 0.000 0.828 26 L CB 1.817 43.716 42.059 -0.268 0.000 1.406 26 L HN 0.222 nan 8.230 nan 0.000 0.413 27 T N -0.645 113.788 114.554 -0.202 0.000 2.724 27 T HA -0.084 4.278 4.350 0.019 0.000 0.324 27 T C 1.056 175.665 174.700 -0.152 0.000 1.071 27 T CA 0.028 62.038 62.100 -0.149 0.000 1.061 27 T CB 0.635 69.426 68.868 -0.129 0.000 0.990 27 T HN 0.772 nan 8.240 nan 0.000 0.543 28 E N -0.131 120.006 120.200 -0.104 0.000 2.299 28 E HA -0.103 4.259 4.350 0.019 0.000 0.193 28 E C 1.695 178.234 176.600 -0.102 0.000 0.998 28 E CA 0.438 56.784 56.400 -0.090 0.000 0.851 28 E CB 0.140 29.809 29.700 -0.052 0.000 0.795 28 E HN 0.465 nan 8.360 nan 0.000 0.492 29 E N 0.729 120.868 120.200 -0.102 0.000 2.358 29 E HA -0.064 4.297 4.350 0.019 0.000 0.195 29 E C 1.403 177.825 176.600 -0.296 0.000 1.010 29 E CA 0.545 56.904 56.400 -0.068 0.000 0.856 29 E CB 0.290 30.036 29.700 0.076 0.000 0.795 29 E HN 0.245 nan 8.360 nan 0.000 0.504 30 K N -0.154 119.936 120.400 -0.516 0.000 2.284 30 K HA 0.076 4.407 4.320 0.019 0.000 0.198 30 K C 1.952 178.247 176.600 -0.508 0.000 1.048 30 K CA -0.025 55.718 56.287 -0.907 0.000 0.987 30 K CB 0.522 32.498 32.500 -0.875 0.000 0.800 30 K HN 0.045 nan 8.250 nan 0.000 0.486 31 I N 2.221 122.611 120.570 -0.301 0.000 2.110 31 I HA -0.218 3.964 4.170 0.019 0.000 0.236 31 I C 1.826 177.863 176.117 -0.133 0.000 1.068 31 I CA 1.580 62.770 61.300 -0.185 0.000 1.333 31 I CB -0.882 37.045 38.000 -0.123 0.000 1.054 31 I HN 0.098 nan 8.210 nan 0.000 0.402 32 K N 0.935 121.275 120.400 -0.101 0.000 2.442 32 K HA -0.094 4.237 4.320 0.019 0.000 0.199 32 K C 2.009 178.585 176.600 -0.040 0.000 1.044 32 K CA 1.142 57.400 56.287 -0.049 0.000 0.941 32 K CB -0.108 32.378 32.500 -0.023 0.000 0.759 32 K HN 0.329 nan 8.250 nan 0.000 0.472 33 A N 1.482 124.246 122.820 -0.093 0.000 1.843 33 A HA -0.031 4.300 4.320 0.019 0.000 0.213 33 A C 2.065 179.617 177.584 -0.052 0.000 1.202 33 A CA 0.747 52.760 52.037 -0.040 0.000 0.607 33 A CB -0.494 18.435 19.000 -0.118 0.000 0.847 33 A HN 0.132 nan 8.150 nan 0.000 0.445 34 L N -0.197 120.942 121.223 -0.141 0.000 2.201 34 L HA -0.123 4.229 4.340 0.019 0.000 0.212 34 L C 2.398 179.224 176.870 -0.073 0.000 1.105 34 L CA 0.482 55.245 54.840 -0.127 0.000 0.775 34 L CB -0.579 41.367 42.059 -0.189 0.000 0.913 34 L HN 0.226 nan 8.230 nan 0.000 0.440 35 V N 0.378 120.269 119.914 -0.038 0.000 2.216 35 V HA -0.269 3.862 4.120 0.019 0.000 0.242 35 V C 2.570 178.684 176.094 0.033 0.000 1.042 35 V CA 2.107 64.420 62.300 0.022 0.000 0.991 35 V CB -0.619 31.213 31.823 0.015 0.000 0.633 35 V HN 0.605 nan 8.190 nan 0.000 0.449 36 E N -0.073 120.139 120.200 0.021 0.000 2.455 36 E HA -0.229 4.133 4.350 0.019 0.000 0.202 36 E C 1.766 178.380 176.600 0.022 0.000 1.045 36 E CA 1.447 57.864 56.400 0.028 0.000 0.872 36 E CB -0.112 29.604 29.700 0.027 0.000 0.792 36 E HN 0.572 nan 8.360 nan 0.000 0.542 37 I N -0.315 120.258 120.570 0.005 0.000 3.445 37 I HA -0.003 4.178 4.170 0.019 0.000 0.288 37 I C 1.934 178.025 176.117 -0.043 0.000 1.198 37 I CA 0.238 61.532 61.300 -0.010 0.000 1.417 37 I CB -0.257 37.739 38.000 -0.007 0.000 1.205 37 I HN 0.088 nan 8.210 nan 0.000 0.448 38 C N 1.124 120.363 119.300 -0.103 0.000 2.419 38 C HA -0.110 4.362 4.460 0.019 0.000 0.283 38 C C 2.698 177.637 174.990 -0.084 0.000 1.373 38 C CA 1.476 60.336 59.018 -0.262 0.000 1.781 38 C CB -1.861 25.451 27.740 -0.714 0.000 1.886 38 C HN 0.671 nan 8.230 nan 0.000 0.520 39 T N -0.894 113.694 114.554 0.056 0.000 2.929 39 T HA -0.202 4.160 4.350 0.019 0.000 0.271 39 T C 1.517 176.262 174.700 0.074 0.000 1.085 39 T CA 1.614 63.788 62.100 0.122 0.000 1.125 39 T CB -0.273 68.654 68.868 0.099 0.000 0.874 39 T HN 0.750 nan 8.240 nan 0.000 0.494 40 E N 0.397 120.618 120.200 0.036 0.000 2.086 40 E HA -0.075 4.286 4.350 0.019 0.000 0.190 40 E C 2.147 178.768 176.600 0.036 0.000 0.975 40 E CA 0.498 56.916 56.400 0.030 0.000 0.813 40 E CB -0.125 29.584 29.700 0.014 0.000 0.768 40 E HN 0.274 nan 8.360 nan 0.000 0.457 41 M N 1.473 121.086 119.600 0.022 0.000 2.204 41 M HA -0.286 4.205 4.480 0.019 0.000 0.255 41 M C 2.194 178.535 176.300 0.068 0.000 1.073 41 M CA 2.237 57.562 55.300 0.042 0.000 1.084 41 M CB -1.534 31.064 32.600 -0.003 0.000 1.289 41 M HN 0.273 nan 8.290 nan 0.000 0.419 42 E N 0.220 120.468 120.200 0.080 0.000 2.106 42 E HA -0.211 4.150 4.350 0.019 0.000 0.192 42 E C 1.983 178.623 176.600 0.067 0.000 0.984 42 E CA 1.340 57.791 56.400 0.085 0.000 0.806 42 E CB -0.570 29.198 29.700 0.112 0.000 0.750 42 E HN 0.573 nan 8.360 nan 0.000 0.458 43 K N 1.084 121.521 120.400 0.063 0.000 2.209 43 K HA -0.212 4.119 4.320 0.019 0.000 0.204 43 K C 1.874 178.503 176.600 0.048 0.000 1.048 43 K CA 1.370 57.687 56.287 0.049 0.000 0.940 43 K CB 0.124 32.651 32.500 0.044 0.000 0.729 43 K HN 0.008 nan 8.250 nan 0.000 0.451 44 E N -0.845 119.388 120.200 0.055 0.000 2.006 44 E HA -0.056 4.305 4.350 0.019 0.000 0.192 44 E C 1.287 177.925 176.600 0.064 0.000 0.993 44 E CA 1.991 58.426 56.400 0.059 0.000 0.808 44 E CB 0.095 29.837 29.700 0.070 0.000 0.764 44 E HN 0.453 nan 8.360 nan 0.000 0.449 45 G N -1.020 107.826 108.800 0.076 0.000 4.469 45 G HA2 -0.039 3.933 3.960 0.019 0.000 0.183 45 G HA3 -0.039 3.933 3.960 0.019 0.000 0.183 45 G C -0.831 174.116 174.900 0.079 0.000 0.797 45 G CA -0.044 45.100 45.100 0.073 0.000 0.770 45 G HN 0.156 nan 8.290 nan 0.000 0.484 46 K N 1.157 121.612 120.400 0.091 0.000 2.354 46 K HA 0.645 4.977 4.320 0.019 0.000 0.257 46 K C -0.154 176.483 176.600 0.061 0.000 1.062 46 K CA -0.860 55.479 56.287 0.087 0.000 0.971 46 K CB 1.078 33.654 32.500 0.127 0.000 1.305 46 K HN -0.074 nan 8.250 nan 0.000 0.449 47 I N 3.062 123.659 120.570 0.046 0.000 3.322 47 I HA -0.125 4.056 4.170 0.019 0.000 0.324 47 I C -0.137 175.987 176.117 0.012 0.000 1.144 47 I CA 0.799 62.117 61.300 0.029 0.000 2.494 47 I CB -1.568 36.444 38.000 0.019 0.000 1.733 47 I HN 0.633 nan 8.210 nan 0.000 1.185 48 S N 5.246 120.962 115.700 0.027 0.000 2.422 48 S HA 0.773 5.254 4.470 0.019 0.000 0.308 48 S C -0.258 174.391 174.600 0.083 0.000 1.097 48 S CA -0.833 57.369 58.200 0.003 0.000 1.099 48 S CB 1.261 64.419 63.200 -0.069 0.000 0.976 48 S HN 0.518 nan 8.310 nan 0.000 0.471 49 K N 2.439 122.803 120.400 -0.059 0.000 2.726 49 K HA 0.221 4.552 4.320 0.019 0.000 0.301 49 K C -1.521 174.973 176.600 -0.176 0.000 1.202 49 K CA -0.301 55.858 56.287 -0.214 0.000 1.074 49 K CB 0.294 32.663 32.500 -0.218 0.000 1.395 49 K HN 0.917 nan 8.250 nan 0.000 0.428 50 I N -0.529 119.922 120.570 -0.198 0.000 3.354 50 I HA 0.883 5.064 4.170 0.019 0.000 0.316 50 I C -0.119 175.916 176.117 -0.137 0.000 1.182 50 I CA -0.980 60.235 61.300 -0.142 0.000 0.942 50 I CB 2.031 39.960 38.000 -0.119 0.000 1.299 50 I HN 0.564 nan 8.210 nan 0.000 0.473 51 G N -0.106 108.629 108.800 -0.109 0.000 3.209 51 G HA2 0.560 4.531 3.960 0.019 0.000 0.236 51 G HA3 0.560 4.531 3.960 0.019 0.000 0.236 51 G C -2.374 172.470 174.900 -0.094 0.000 1.329 51 G CA -1.338 43.703 45.100 -0.097 0.000 1.015 51 G HN 0.465 nan 8.290 nan 0.000 0.571 52 P HA -0.116 nan 4.420 nan 0.000 0.223 52 P C 0.158 177.394 177.300 -0.107 0.000 1.138 52 P CA 1.029 64.076 63.100 -0.088 0.000 0.787 52 P CB 0.066 31.724 31.700 -0.071 0.000 0.752 53 E N -0.437 119.699 120.200 -0.108 0.000 2.319 53 E HA 0.238 4.599 4.350 0.019 0.000 0.268 53 E C 0.050 176.551 176.600 -0.164 0.000 1.050 53 E CA -0.816 55.511 56.400 -0.122 0.000 0.878 53 E CB -0.014 29.630 29.700 -0.094 0.000 1.066 53 E HN -0.063 nan 8.360 nan 0.000 0.406 54 N N 1.047 119.613 118.700 -0.224 0.000 2.641 54 N HA -0.118 4.633 4.740 0.019 0.000 0.267 54 N C -2.476 172.754 175.510 -0.466 0.000 1.087 54 N CA 0.289 53.138 53.050 -0.335 0.000 0.731 54 N CB -0.835 37.587 38.487 -0.109 0.000 0.886 54 N HN 0.379 nan 8.380 nan 0.000 0.547 55 P HA 0.034 nan 4.420 nan 0.000 0.230 55 P C -0.957 176.038 177.300 -0.509 0.000 1.791 55 P CA 0.226 63.063 63.100 -0.437 0.000 1.020 55 P CB -0.498 31.008 31.700 -0.322 0.000 1.977 56 Y N 0.100 120.364 120.300 -0.060 0.000 2.726 56 Y HA 0.244 4.806 4.550 0.019 0.000 0.367 56 Y C 1.197 177.093 175.900 -0.008 0.000 1.038 56 Y CA -1.253 56.828 58.100 -0.032 0.000 1.174 56 Y CB -0.353 38.073 38.460 -0.056 0.000 1.265 56 Y HN 0.237 nan 8.280 nan 0.000 0.622 57 N N 1.152 119.908 118.700 0.094 0.000 2.353 57 N HA 0.068 4.819 4.740 0.019 0.000 0.248 57 N C -0.690 174.872 175.510 0.087 0.000 1.240 57 N CA 0.597 53.697 53.050 0.083 0.000 0.862 57 N CB 0.594 39.111 38.487 0.049 0.000 1.086 57 N HN 0.295 nan 8.380 nan 0.000 0.453 58 T N 4.210 118.813 114.554 0.083 0.000 2.921 58 T HA 0.338 4.699 4.350 0.019 0.000 0.297 58 T C -2.701 171.979 174.700 -0.035 0.000 1.013 58 T CA -1.009 61.090 62.100 -0.001 0.000 0.990 58 T CB 1.990 70.812 68.868 -0.078 0.000 1.023 58 T HN 0.471 nan 8.240 nan 0.000 0.447 59 P HA 0.130 nan 4.420 nan 0.000 0.264 59 P C -0.719 176.475 177.300 -0.176 0.000 1.183 59 P CA -0.127 62.942 63.100 -0.051 0.000 0.763 59 P CB 0.559 32.225 31.700 -0.057 0.000 0.807 60 V N 4.447 124.286 119.914 -0.125 0.000 2.554 60 V HA 0.173 4.305 4.120 0.019 0.000 0.258 60 V C 0.311 176.288 176.094 -0.196 0.000 0.919 60 V CA -0.483 61.605 62.300 -0.352 0.000 0.910 60 V CB -0.774 30.725 31.823 -0.541 0.000 1.100 60 V HN 0.448 nan 8.190 nan 0.000 0.491 61 F N 0.781 120.756 119.950 0.042 0.000 2.284 61 F HA 0.940 5.478 4.527 0.019 0.000 0.297 61 F C 0.434 176.176 175.800 -0.095 0.000 1.215 61 F CA -0.628 57.353 58.000 -0.032 0.000 1.120 61 F CB 0.669 39.708 39.000 0.064 0.000 1.426 61 F HN 0.318 nan 8.300 nan 0.000 0.514 62 A N 1.097 124.062 122.820 0.241 0.000 2.427 62 A HA 0.709 5.040 4.320 0.019 0.000 0.298 62 A C -1.826 176.054 177.584 0.492 0.000 1.036 62 A CA -0.544 51.563 52.037 0.117 0.000 0.701 62 A CB 1.302 19.976 19.000 -0.544 0.000 1.250 62 A HN 0.858 nan 8.150 nan 0.000 0.412 63 I N 1.086 122.092 120.570 0.728 0.000 2.569 63 I HA 0.457 4.638 4.170 0.019 0.000 0.290 63 I C -0.515 175.788 176.117 0.309 0.000 1.088 63 I CA -0.544 61.121 61.300 0.608 0.000 1.047 63 I CB 1.819 40.020 38.000 0.336 0.000 1.237 63 I HN 0.632 nan 8.210 nan 0.000 0.421 64 K N 5.748 126.027 120.400 -0.200 0.000 2.202 64 K HA 0.272 4.604 4.320 0.019 0.000 0.264 64 K C -0.102 176.378 176.600 -0.200 0.000 1.010 64 K CA -0.528 55.456 56.287 -0.506 0.000 0.940 64 K CB 0.685 32.668 32.500 -0.861 0.000 0.983 64 K HN 0.566 nan 8.250 nan 0.000 0.475 65 K N 2.123 122.424 120.400 -0.165 0.000 2.737 65 K HA 0.097 4.428 4.320 0.019 0.000 0.251 65 K C -0.699 175.838 176.600 -0.104 0.000 1.280 65 K CA -0.380 55.853 56.287 -0.090 0.000 1.219 65 K CB -0.099 32.363 32.500 -0.064 0.000 1.587 65 K HN 0.153 nan 8.250 nan 0.000 0.279 66 K N 2.169 122.501 120.400 -0.114 0.000 2.237 66 K HA -0.180 4.151 4.320 0.019 0.000 0.249 66 K C -0.552 176.003 176.600 -0.074 0.000 1.351 66 K CA 0.991 57.216 56.287 -0.103 0.000 1.325 66 K CB -0.355 32.098 32.500 -0.080 0.000 0.752 66 K HN 0.625 nan 8.250 nan 0.000 0.510 67 D N -0.290 120.062 120.400 -0.080 0.000 4.434 67 D HA -0.056 4.596 4.640 0.019 0.000 0.101 67 D C -0.141 176.120 176.300 -0.065 0.000 0.397 67 D CA 0.543 54.507 54.000 -0.060 0.000 0.575 67 D CB -0.623 40.151 40.800 -0.045 0.000 1.641 67 D HN 0.336 nan 8.370 nan 0.000 0.019 68 S N -1.702 113.947 115.700 -0.086 0.000 2.699 68 S HA 0.077 4.558 4.470 0.019 0.000 0.277 68 S C 0.041 174.575 174.600 -0.111 0.000 1.062 68 S CA 0.542 58.691 58.200 -0.084 0.000 1.116 68 S CB 1.259 64.412 63.200 -0.077 0.000 0.977 68 S HN 0.059 nan 8.310 nan 0.000 0.498 69 T N 2.300 116.755 114.554 -0.164 0.000 3.429 69 T HA -0.171 4.191 4.350 0.019 0.000 0.417 69 T C -0.569 174.006 174.700 -0.208 0.000 0.767 69 T CA 1.192 63.154 62.100 -0.230 0.000 2.141 69 T CB -1.236 67.528 68.868 -0.173 0.000 1.699 69 T HN 0.505 nan 8.240 nan 0.000 0.685 70 K N 0.999 121.260 120.400 -0.232 0.000 2.707 70 K HA 0.152 4.484 4.320 0.019 0.000 0.283 70 K C -0.809 175.745 176.600 -0.077 0.000 1.105 70 K CA -0.735 55.484 56.287 -0.114 0.000 1.018 70 K CB 0.790 33.259 32.500 -0.053 0.000 1.315 70 K HN 0.286 nan 8.250 nan 0.000 0.495 71 W N 6.061 127.351 121.300 -0.017 0.000 2.715 71 W HA -0.025 4.646 4.660 0.019 0.000 0.351 71 W C 0.517 177.020 176.519 -0.026 0.000 1.406 71 W CA 0.480 57.814 57.345 -0.018 0.000 1.354 71 W CB 0.116 29.564 29.460 -0.019 0.000 1.453 71 W HN 0.444 nan 8.180 nan 0.000 0.572 72 R N 4.349 124.973 120.500 0.207 0.000 2.239 72 R HA 0.331 4.682 4.340 0.019 0.000 0.332 72 R C 0.306 176.674 176.300 0.114 0.000 0.988 72 R CA -0.969 55.195 56.100 0.107 0.000 0.859 72 R CB 0.597 30.917 30.300 0.034 0.000 1.148 72 R HN 0.099 nan 8.270 nan 0.000 0.482 73 K N 1.816 122.252 120.400 0.060 0.000 2.609 73 K HA -0.080 4.252 4.320 0.019 0.000 0.274 73 K C -0.450 176.150 176.600 0.001 0.000 0.977 73 K CA 0.025 56.306 56.287 -0.010 0.000 1.008 73 K CB 0.091 32.550 32.500 -0.069 0.000 0.843 73 K HN 0.613 nan 8.250 nan 0.000 0.504 74 L N -0.188 120.983 121.223 -0.086 0.000 2.794 74 L HA 0.580 4.931 4.340 0.019 0.000 0.261 74 L C -1.511 175.193 176.870 -0.276 0.000 0.989 74 L CA -0.709 54.079 54.840 -0.087 0.000 0.900 74 L CB 2.268 44.300 42.059 -0.045 0.000 1.473 74 L HN 0.560 nan 8.230 nan 0.000 0.414 75 V N 0.637 120.446 119.914 -0.175 0.000 3.156 75 V HA 0.719 4.851 4.120 0.019 0.000 0.311 75 V C -1.601 174.353 176.094 -0.234 0.000 1.208 75 V CA -0.664 61.463 62.300 -0.289 0.000 1.063 75 V CB 2.200 33.958 31.823 -0.109 0.000 1.098 75 V HN 0.828 nan 8.190 nan 0.000 0.452 76 D N -1.004 119.207 120.400 -0.314 0.000 2.602 76 D HA 0.488 5.139 4.640 0.019 0.000 0.245 76 D C -0.714 175.496 176.300 -0.150 0.000 1.325 76 D CA -0.286 53.654 54.000 -0.100 0.000 0.952 76 D CB 1.128 41.897 40.800 -0.052 0.000 1.317 76 D HN 0.278 nan 8.370 nan 0.000 0.577 77 F N 2.127 122.136 119.950 0.099 0.000 2.664 77 F HA 0.325 4.864 4.527 0.019 0.000 0.303 77 F C 2.171 178.045 175.800 0.125 0.000 1.092 77 F CA -0.444 57.636 58.000 0.133 0.000 1.305 77 F CB 0.047 39.162 39.000 0.191 0.000 1.054 77 F HN 0.257 nan 8.300 nan 0.000 0.565 78 R N 0.600 121.242 120.500 0.237 0.000 2.265 78 R HA -0.281 4.071 4.340 0.019 0.000 0.256 78 R C 1.904 178.297 176.300 0.155 0.000 1.120 78 R CA 2.166 58.363 56.100 0.161 0.000 0.956 78 R CB -0.472 29.887 30.300 0.097 0.000 0.925 78 R HN 0.268 nan 8.270 nan 0.000 0.448 79 E N 0.555 120.839 120.200 0.141 0.000 2.015 79 E HA -0.157 4.204 4.350 0.019 0.000 0.191 79 E C 2.022 178.733 176.600 0.184 0.000 0.991 79 E CA 0.821 57.300 56.400 0.131 0.000 0.802 79 E CB -0.489 29.273 29.700 0.102 0.000 0.759 79 E HN 0.139 nan 8.360 nan 0.000 0.447 80 L N 2.392 123.765 121.223 0.249 0.000 1.991 80 L HA -0.293 4.058 4.340 0.019 0.000 0.221 80 L C 1.659 178.740 176.870 0.351 0.000 1.079 80 L CA 2.040 57.068 54.840 0.314 0.000 0.778 80 L CB -0.962 41.373 42.059 0.460 0.000 0.893 80 L HN 0.073 nan 8.230 nan 0.000 0.437 81 N N 0.030 118.952 118.700 0.371 0.000 2.060 81 N HA -0.279 4.472 4.740 0.019 0.000 0.195 81 N C 1.873 177.491 175.510 0.180 0.000 1.028 81 N CA 1.914 55.125 53.050 0.268 0.000 0.861 81 N CB -0.478 38.111 38.487 0.171 0.000 1.029 81 N HN 0.457 nan 8.380 nan 0.000 0.428 82 K N 0.677 121.168 120.400 0.152 0.000 2.074 82 K HA -0.048 4.283 4.320 0.019 0.000 0.209 82 K C 1.511 178.178 176.600 0.112 0.000 1.048 82 K CA 1.247 57.598 56.287 0.108 0.000 0.926 82 K CB 0.011 32.567 32.500 0.094 0.000 0.713 82 K HN 0.198 nan 8.250 nan 0.000 0.444 83 R N 0.026 120.612 120.500 0.143 0.000 2.320 83 R HA 0.065 4.416 4.340 0.019 0.000 0.211 83 R C -0.095 176.299 176.300 0.157 0.000 0.931 83 R CA 0.207 56.383 56.100 0.127 0.000 1.071 83 R CB 0.514 30.884 30.300 0.117 0.000 1.025 83 R HN -0.004 nan 8.270 nan 0.000 0.495 84 T N 1.472 116.155 114.554 0.214 0.000 2.867 84 T HA 0.123 4.485 4.350 0.019 0.000 0.282 84 T C 0.203 174.987 174.700 0.140 0.000 1.000 84 T CA -0.828 61.429 62.100 0.262 0.000 1.042 84 T CB 1.752 70.899 68.868 0.464 0.000 0.973 84 T HN 0.226 nan 8.240 nan 0.000 0.465 85 Q N 1.962 121.796 119.800 0.056 0.000 2.967 85 Q HA 0.144 4.496 4.340 0.019 0.000 0.201 85 Q C -1.026 174.976 176.000 0.002 0.000 1.148 85 Q CA 0.054 55.826 55.803 -0.051 0.000 1.177 85 Q CB 0.147 28.752 28.738 -0.222 0.000 1.323 85 Q HN 0.506 nan 8.270 nan 0.000 0.676 86 D N -0.752 119.599 120.400 -0.081 0.000 2.252 86 D HA 0.461 5.112 4.640 0.019 0.000 0.245 86 D C -1.126 175.127 176.300 -0.078 0.000 1.009 86 D CA -0.379 53.645 54.000 0.041 0.000 0.870 86 D CB 0.886 41.694 40.800 0.014 0.000 1.251 86 D HN 0.303 nan 8.370 nan 0.000 0.460 87 F N -0.227 119.672 119.950 -0.085 0.000 2.695 87 F HA 0.584 5.122 4.527 0.019 0.000 0.392 87 F C -0.161 175.675 175.800 0.060 0.000 1.209 87 F CA -0.983 56.997 58.000 -0.033 0.000 1.138 87 F CB 0.284 39.221 39.000 -0.106 0.000 1.557 87 F HN 0.289 nan 8.300 nan 0.000 0.496 88 W N 1.307 122.674 121.300 0.111 0.000 2.509 88 W HA 0.380 5.051 4.660 0.019 0.000 0.351 88 W C -0.285 176.239 176.519 0.008 0.000 1.107 88 W CA -0.798 56.563 57.345 0.027 0.000 1.264 88 W CB 0.514 29.975 29.460 0.001 0.000 1.312 88 W HN 0.332 nan 8.180 nan 0.000 0.608 89 E N 1.732 121.477 120.200 -0.758 0.000 3.197 89 E HA -0.080 4.281 4.350 0.019 0.000 0.251 89 E C -0.594 175.872 176.600 -0.223 0.000 0.912 89 E CA 0.549 56.591 56.400 -0.596 0.000 0.960 89 E CB 0.110 29.236 29.700 -0.956 0.000 0.897 89 E HN 0.111 nan 8.360 nan 0.000 0.550 90 V N 5.757 125.577 119.914 -0.158 0.000 2.284 90 V HA 0.054 4.185 4.120 0.019 0.000 0.260 90 V C 0.099 176.140 176.094 -0.089 0.000 1.084 90 V CA -0.115 62.128 62.300 -0.095 0.000 0.894 90 V CB 0.031 31.782 31.823 -0.119 0.000 1.119 90 V HN 0.806 nan 8.190 nan 0.000 0.484 91 Q N 2.930 122.703 119.800 -0.046 0.000 2.346 91 Q HA -0.125 4.227 4.340 0.019 0.000 0.297 91 Q C 0.794 176.776 176.000 -0.029 0.000 1.351 91 Q CA 0.112 55.914 55.803 -0.002 0.000 0.683 91 Q CB -0.506 28.237 28.738 0.008 0.000 1.034 91 Q HN 0.791 nan 8.270 nan 0.000 0.351 92 L N -2.005 119.189 121.223 -0.048 0.000 2.447 92 L HA 0.206 4.558 4.340 0.019 0.000 0.225 92 L C 0.667 177.521 176.870 -0.027 0.000 1.148 92 L CA 2.525 57.318 54.840 -0.079 0.000 0.808 92 L CB -1.091 40.919 42.059 -0.082 0.000 0.928 92 L HN 0.533 nan 8.230 nan 0.000 0.448 93 G N -0.497 108.314 108.800 0.019 0.000 2.361 93 G HA2 0.429 4.400 3.960 0.019 0.000 0.299 93 G HA3 0.429 4.400 3.960 0.019 0.000 0.299 93 G C -1.676 173.276 174.900 0.087 0.000 1.544 93 G CA -0.682 44.438 45.100 0.033 0.000 0.860 93 G HN 0.031 nan 8.290 nan 0.000 0.610 94 I N 1.140 121.754 120.570 0.073 0.000 2.428 94 I HA 0.454 4.635 4.170 0.019 0.000 0.296 94 I C -1.880 174.284 176.117 0.080 0.000 0.985 94 I CA -2.199 59.168 61.300 0.112 0.000 1.260 94 I CB 1.449 39.439 38.000 -0.017 0.000 1.389 94 I HN 0.183 nan 8.210 nan 0.000 0.484 95 P HA 0.055 nan 4.420 nan 0.000 0.267 95 P C -0.671 176.697 177.300 0.115 0.000 1.209 95 P CA 0.075 63.181 63.100 0.010 0.000 0.763 95 P CB 0.203 31.785 31.700 -0.196 0.000 0.816 96 H N 5.286 124.311 119.070 -0.075 0.000 2.525 96 H HA 0.139 4.707 4.556 0.019 0.000 0.339 96 H C -1.612 173.623 175.328 -0.154 0.000 1.109 96 H CA -1.958 54.027 56.048 -0.106 0.000 1.352 96 H CB 1.113 30.746 29.762 -0.215 0.000 1.461 96 H HN 0.241 nan 8.280 nan 0.000 0.533 97 P HA -0.190 nan 4.420 nan 0.000 0.215 97 P C 1.008 178.332 177.300 0.039 0.000 1.163 97 P CA 2.465 65.379 63.100 -0.309 0.000 0.894 97 P CB -0.118 31.003 31.700 -0.965 0.000 0.791 98 A N -0.958 121.949 122.820 0.143 0.000 2.272 98 A HA -0.029 4.303 4.320 0.019 0.000 0.213 98 A C 2.106 180.006 177.584 0.527 0.000 1.183 98 A CA 1.752 53.999 52.037 0.351 0.000 0.719 98 A CB -1.480 17.727 19.000 0.345 0.000 0.771 98 A HN 0.356 nan 8.150 nan 0.000 0.484 99 G N -1.394 107.544 108.800 0.228 0.000 3.044 99 G HA2 0.398 4.369 3.960 0.019 0.000 0.223 99 G HA3 0.398 4.369 3.960 0.019 0.000 0.223 99 G C 0.478 175.514 174.900 0.227 0.000 1.123 99 G CA -0.302 44.866 45.100 0.114 0.000 0.765 99 G HN 0.357 nan 8.290 nan 0.000 0.546 100 L N 0.439 121.788 121.223 0.210 0.000 2.456 100 L HA 0.444 4.795 4.340 0.019 0.000 0.257 100 L C 0.225 177.197 176.870 0.170 0.000 1.162 100 L CA -0.476 54.405 54.840 0.068 0.000 0.808 100 L CB 1.145 43.112 42.059 -0.152 0.000 1.136 100 L HN -0.014 nan 8.230 nan 0.000 0.466 101 K N 0.460 120.861 120.400 0.001 0.000 2.211 101 K HA 0.398 4.729 4.320 0.019 0.000 0.237 101 K C -0.873 175.613 176.600 -0.190 0.000 1.002 101 K CA -0.991 55.321 56.287 0.042 0.000 0.885 101 K CB 1.354 33.882 32.500 0.046 0.000 1.136 101 K HN 0.415 nan 8.250 nan 0.000 0.448 102 K N 1.123 121.511 120.400 -0.020 0.000 2.185 102 K HA 0.302 4.634 4.320 0.019 0.000 0.271 102 K C -0.418 176.149 176.600 -0.056 0.000 1.013 102 K CA -0.646 55.620 56.287 -0.036 0.000 0.943 102 K CB 0.675 33.282 32.500 0.178 0.000 0.998 102 K HN 0.151 nan 8.250 nan 0.000 0.468 103 K N 1.899 122.262 120.400 -0.062 0.000 2.444 103 K HA 0.240 4.571 4.320 0.019 0.000 0.252 103 K C 0.106 176.691 176.600 -0.025 0.000 0.993 103 K CA -0.869 55.394 56.287 -0.040 0.000 0.847 103 K CB 1.781 34.249 32.500 -0.052 0.000 1.340 103 K HN 0.544 nan 8.250 nan 0.000 0.446 104 K N 0.334 120.712 120.400 -0.037 0.000 2.186 104 K HA 0.039 4.371 4.320 0.019 0.000 0.202 104 K C 0.193 176.733 176.600 -0.100 0.000 1.052 104 K CA 0.707 56.966 56.287 -0.047 0.000 0.965 104 K CB 0.343 32.821 32.500 -0.037 0.000 0.746 104 K HN 0.671 nan 8.250 nan 0.000 0.457 105 S N -0.181 115.408 115.700 -0.186 0.000 2.566 105 S HA 0.475 4.956 4.470 0.019 0.000 0.273 105 S C -0.790 173.641 174.600 -0.282 0.000 1.157 105 S CA -1.089 56.917 58.200 -0.322 0.000 0.938 105 S CB 2.070 64.883 63.200 -0.644 0.000 1.087 105 S HN -0.152 nan 8.310 nan 0.000 0.474 106 V N 2.169 122.053 119.914 -0.049 0.000 2.656 106 V HA 0.820 4.951 4.120 0.019 0.000 0.307 106 V C -0.341 175.951 176.094 0.331 0.000 1.051 106 V CA -0.375 62.033 62.300 0.180 0.000 0.893 106 V CB 1.960 33.958 31.823 0.292 0.000 0.999 106 V HN 1.095 nan 8.190 nan 0.000 0.426 107 T N 2.813 117.571 114.554 0.341 0.000 2.896 107 T HA 0.677 5.039 4.350 0.019 0.000 0.297 107 T C -1.112 173.626 174.700 0.062 0.000 1.108 107 T CA -0.636 61.633 62.100 0.282 0.000 1.004 107 T CB 2.203 71.233 68.868 0.270 0.000 1.159 107 T HN 0.711 nan 8.240 nan 0.000 0.499 108 V N 2.779 122.643 119.914 -0.082 0.000 2.569 108 V HA 0.654 4.785 4.120 0.019 0.000 0.301 108 V C -1.856 174.112 176.094 -0.210 0.000 1.044 108 V CA -0.918 61.155 62.300 -0.379 0.000 0.874 108 V CB 1.035 32.282 31.823 -0.959 0.000 1.002 108 V HN 0.709 nan 8.190 nan 0.000 0.424 109 L N 5.422 126.544 121.223 -0.167 0.000 2.265 109 L HA 0.489 4.840 4.340 0.019 0.000 0.288 109 L C 0.256 177.081 176.870 -0.075 0.000 1.058 109 L CA 0.058 54.848 54.840 -0.083 0.000 0.809 109 L CB 1.036 43.061 42.059 -0.057 0.000 1.179 109 L HN 0.757 nan 8.230 nan 0.000 0.429 110 D N 2.243 122.622 120.400 -0.035 0.000 2.498 110 D HA 0.091 4.742 4.640 0.019 0.000 0.229 110 D C 0.641 176.956 176.300 0.024 0.000 1.188 110 D CA -0.221 53.777 54.000 -0.004 0.000 1.028 110 D CB 0.546 41.353 40.800 0.012 0.000 1.087 110 D HN 0.324 nan 8.370 nan 0.000 0.510 111 V N 2.445 122.384 119.914 0.041 0.000 3.273 111 V HA 0.352 4.483 4.120 0.019 0.000 0.379 111 V C 1.735 177.878 176.094 0.081 0.000 1.256 111 V CA 0.003 62.344 62.300 0.069 0.000 1.455 111 V CB -0.454 31.433 31.823 0.106 0.000 1.247 111 V HN 0.420 nan 8.190 nan 0.000 0.469 112 G N 3.220 112.057 108.800 0.061 0.000 2.908 112 G HA2 -0.383 3.588 3.960 0.019 0.000 0.218 112 G HA3 -0.383 3.588 3.960 0.019 0.000 0.218 112 G C 0.639 175.573 174.900 0.056 0.000 1.311 112 G CA 1.293 46.425 45.100 0.055 0.000 0.787 112 G HN 0.951 nan 8.290 nan 0.000 0.700 113 D N 1.031 121.448 120.400 0.028 0.000 2.911 113 D HA 0.435 5.086 4.640 0.019 0.000 0.233 113 D C 1.222 177.569 176.300 0.077 0.000 1.134 113 D CA 0.719 54.740 54.000 0.035 0.000 1.011 113 D CB 0.088 40.868 40.800 -0.035 0.000 1.174 113 D HN 0.338 nan 8.370 nan 0.000 0.440 114 A N -0.199 122.637 122.820 0.028 0.000 2.044 114 A HA 0.003 4.334 4.320 0.019 0.000 0.213 114 A C 1.326 178.753 177.584 -0.262 0.000 1.169 114 A CA 0.032 51.999 52.037 -0.117 0.000 0.724 114 A CB -0.574 18.301 19.000 -0.209 0.000 0.840 114 A HN 0.343 nan 8.150 nan 0.000 0.463 115 Y N -0.735 119.298 120.300 -0.446 0.000 2.151 115 Y HA -0.209 4.352 4.550 0.019 0.000 0.284 115 Y C 1.712 177.526 175.900 -0.143 0.000 1.166 115 Y CA 1.649 59.523 58.100 -0.375 0.000 1.163 115 Y CB -0.736 37.577 38.460 -0.246 0.000 0.974 115 Y HN 0.372 nan 8.280 nan 0.000 0.511 116 F N -1.323 118.650 119.950 0.039 0.000 2.802 116 F HA -0.033 4.506 4.527 0.019 0.000 0.300 116 F C 2.051 177.883 175.800 0.052 0.000 1.168 116 F CA 0.637 58.672 58.000 0.058 0.000 1.433 116 F CB -0.322 38.721 39.000 0.072 0.000 1.115 116 F HN -0.133 nan 8.300 nan 0.000 0.582 117 S N -1.040 114.763 115.700 0.171 0.000 2.503 117 S HA 0.124 4.606 4.470 0.019 0.000 0.215 117 S C 0.642 175.309 174.600 0.111 0.000 1.003 117 S CA -0.042 58.240 58.200 0.137 0.000 0.910 117 S CB 0.205 63.477 63.200 0.122 0.000 0.790 117 S HN -0.094 nan 8.310 nan 0.000 0.514 118 V N 4.770 124.730 119.914 0.077 0.000 2.465 118 V HA 0.304 4.435 4.120 0.019 0.000 0.279 118 V C -2.323 173.806 176.094 0.059 0.000 1.045 118 V CA -2.387 59.956 62.300 0.071 0.000 0.938 118 V CB 0.682 32.545 31.823 0.067 0.000 0.986 118 V HN 0.119 nan 8.190 nan 0.000 0.467 119 P HA 0.141 nan 4.420 nan 0.000 0.271 119 P C -0.569 176.767 177.300 0.060 0.000 1.220 119 P CA -0.262 62.878 63.100 0.067 0.000 0.768 119 P CB 1.366 33.112 31.700 0.076 0.000 0.848 120 L N 3.266 124.519 121.223 0.050 0.000 2.456 120 L HA 0.329 4.681 4.340 0.019 0.000 0.257 120 L C 0.371 177.287 176.870 0.078 0.000 1.162 120 L CA -0.153 54.716 54.840 0.048 0.000 0.808 120 L CB -0.001 42.059 42.059 0.001 0.000 1.136 120 L HN 0.338 nan 8.230 nan 0.000 0.466 121 D N 1.960 122.421 120.400 0.102 0.000 2.401 121 D HA -0.040 4.611 4.640 0.019 0.000 0.254 121 D C 0.789 177.178 176.300 0.149 0.000 1.192 121 D CA -0.076 53.995 54.000 0.119 0.000 0.885 121 D CB 1.021 41.890 40.800 0.115 0.000 1.147 121 D HN 0.672 nan 8.370 nan 0.000 0.478 122 E N 4.024 124.289 120.200 0.109 0.000 2.070 122 E HA -0.249 4.112 4.350 0.019 0.000 0.197 122 E C 0.691 177.360 176.600 0.115 0.000 1.004 122 E CA 1.241 57.697 56.400 0.092 0.000 0.805 122 E CB -0.323 29.418 29.700 0.068 0.000 0.744 122 E HN 0.595 nan 8.360 nan 0.000 0.451 123 D N -0.468 120.019 120.400 0.145 0.000 2.392 123 D HA -0.073 4.578 4.640 0.019 0.000 0.228 123 D C 1.302 177.795 176.300 0.322 0.000 1.003 123 D CA 0.532 54.641 54.000 0.182 0.000 0.917 123 D CB -0.219 40.680 40.800 0.164 0.000 0.890 123 D HN 0.184 nan 8.370 nan 0.000 0.532 124 F N 1.392 121.418 119.950 0.126 0.000 2.553 124 F HA 0.151 4.690 4.527 0.019 0.000 0.282 124 F C 2.081 177.963 175.800 0.137 0.000 1.089 124 F CA -0.059 58.049 58.000 0.179 0.000 1.411 124 F CB 0.194 39.189 39.000 -0.009 0.000 1.125 124 F HN -0.313 nan 8.300 nan 0.000 0.610 125 R N 1.047 121.565 120.500 0.030 0.000 2.165 125 R HA -0.290 4.061 4.340 0.019 0.000 0.254 125 R C 1.916 178.111 176.300 -0.175 0.000 1.153 125 R CA 2.315 58.366 56.100 -0.081 0.000 0.971 125 R CB -0.834 29.461 30.300 -0.008 0.000 0.878 125 R HN 0.310 nan 8.270 nan 0.000 0.449 126 K N 0.293 120.594 120.400 -0.166 0.000 2.071 126 K HA -0.229 4.102 4.320 0.019 0.000 0.217 126 K C 1.658 178.010 176.600 -0.413 0.000 1.054 126 K CA 2.157 58.278 56.287 -0.277 0.000 0.937 126 K CB -0.557 31.711 32.500 -0.387 0.000 0.719 126 K HN 0.333 nan 8.250 nan 0.000 0.454 127 Y N 1.465 121.446 120.300 -0.531 0.000 2.621 127 Y HA -0.042 4.519 4.550 0.019 0.000 0.330 127 Y C 0.398 176.012 175.900 -0.475 0.000 1.219 127 Y CA 0.205 57.823 58.100 -0.804 0.000 1.286 127 Y CB -0.761 37.060 38.460 -1.065 0.000 1.053 127 Y HN 0.051 nan 8.280 nan 0.000 0.498 128 T N -1.439 113.007 114.554 -0.180 0.000 2.864 128 T HA 0.860 5.221 4.350 0.019 0.000 0.299 128 T C -0.514 174.166 174.700 -0.033 0.000 1.011 128 T CA -0.731 61.366 62.100 -0.005 0.000 0.975 128 T CB 1.311 70.228 68.868 0.082 0.000 0.962 128 T HN 0.169 nan 8.240 nan 0.000 0.448 129 A N 3.709 126.542 122.820 0.022 0.000 2.498 129 A HA 0.881 5.213 4.320 0.019 0.000 0.298 129 A C -0.993 176.684 177.584 0.157 0.000 1.075 129 A CA -1.090 50.937 52.037 -0.017 0.000 0.714 129 A CB 1.387 20.413 19.000 0.042 0.000 1.299 129 A HN 0.778 nan 8.150 nan 0.000 0.407 130 F N -0.004 119.960 119.950 0.024 0.000 2.561 130 F HA 0.758 5.296 4.527 0.019 0.000 0.384 130 F C 0.498 176.313 175.800 0.024 0.000 1.131 130 F CA -0.726 57.291 58.000 0.027 0.000 1.133 130 F CB 2.137 41.204 39.000 0.111 0.000 1.506 130 F HN 0.448 nan 8.300 nan 0.000 0.499 131 T N 2.266 116.971 114.554 0.252 0.000 4.325 131 T HA 0.181 4.542 4.350 0.019 0.000 0.338 131 T C -1.065 173.680 174.700 0.074 0.000 0.768 131 T CA -0.519 61.656 62.100 0.124 0.000 0.932 131 T CB 0.372 69.290 68.868 0.084 0.000 1.207 131 T HN 0.196 nan 8.240 nan 0.000 0.457 132 I N 4.410 125.027 120.570 0.078 0.000 2.578 132 I HA 0.266 4.447 4.170 0.019 0.000 0.284 132 I C -2.062 174.063 176.117 0.013 0.000 1.156 132 I CA -2.682 58.637 61.300 0.031 0.000 1.165 132 I CB 0.101 38.136 38.000 0.057 0.000 1.567 132 I HN 0.288 nan 8.210 nan 0.000 0.546 133 P HA 0.070 nan 4.420 nan 0.000 0.260 133 P C 0.883 178.170 177.300 -0.022 0.000 1.185 133 P CA 0.456 63.554 63.100 -0.003 0.000 0.763 133 P CB 1.159 32.861 31.700 0.004 0.000 0.776 134 S N 3.200 118.888 115.700 -0.019 0.000 2.557 134 S HA -0.160 4.321 4.470 0.019 0.000 0.225 134 S C 1.541 176.117 174.600 -0.038 0.000 1.092 134 S CA 1.367 59.550 58.200 -0.028 0.000 1.310 134 S CB -0.377 62.811 63.200 -0.020 0.000 1.147 134 S HN 0.515 nan 8.310 nan 0.000 0.402 135 I N 0.064 120.616 120.570 -0.031 0.000 3.888 135 I HA 0.090 4.271 4.170 0.019 0.000 0.268 135 I C 1.211 177.313 176.117 -0.025 0.000 1.118 135 I CA 0.026 61.306 61.300 -0.034 0.000 1.352 135 I CB -0.477 37.503 38.000 -0.033 0.000 1.742 135 I HN 0.306 nan 8.210 nan 0.000 0.415 136 N N 1.344 120.032 118.700 -0.019 0.000 2.226 136 N HA 0.094 4.845 4.740 0.019 0.000 0.250 136 N C 0.411 175.914 175.510 -0.011 0.000 1.276 136 N CA 0.372 53.413 53.050 -0.014 0.000 0.924 136 N CB -0.640 37.839 38.487 -0.013 0.000 1.162 136 N HN 0.262 nan 8.380 nan 0.000 0.416 137 N N -0.595 118.099 118.700 -0.010 0.000 2.178 137 N HA -0.019 4.732 4.740 0.019 0.000 0.255 137 N C -0.229 175.276 175.510 -0.009 0.000 1.245 137 N CA -0.394 52.651 53.050 -0.008 0.000 0.893 137 N CB 0.370 38.853 38.487 -0.008 0.000 1.211 137 N HN 0.619 nan 8.380 nan 0.000 0.383 138 E N 0.209 120.403 120.200 -0.010 0.000 3.303 138 E HA -0.162 4.199 4.350 0.019 0.000 0.302 138 E C -0.917 175.675 176.600 -0.013 0.000 0.902 138 E CA 0.170 56.562 56.400 -0.012 0.000 1.042 138 E CB -1.710 27.982 29.700 -0.014 0.000 1.528 138 E HN 0.476 nan 8.360 nan 0.000 0.424 143 R N 1.609 121.961 120.500 -0.247 0.000 2.502 143 R HA 0.659 5.010 4.340 0.019 0.000 0.300 143 R C -1.748 174.385 176.300 -0.278 0.000 0.984 143 R CA -0.276 55.778 56.100 -0.077 0.000 0.882 143 R CB 1.879 32.145 30.300 -0.056 0.000 1.180 143 R HN -0.046 nan 8.270 nan 0.000 0.444 144 Y N 1.096 121.379 120.300 -0.028 0.000 2.772 144 Y HA 0.405 4.967 4.550 0.019 0.000 0.324 144 Y C 0.576 176.104 175.900 -0.619 0.000 1.169 144 Y CA -0.570 57.349 58.100 -0.302 0.000 1.198 144 Y CB 1.185 39.466 38.460 -0.299 0.000 1.402 144 Y HN 0.645 nan 8.280 nan 0.000 0.577 145 Q N -1.223 118.278 119.800 -0.498 0.000 2.965 145 Q HA 0.601 4.953 4.340 0.019 0.000 0.379 145 Q C -2.128 173.515 176.000 -0.594 0.000 0.727 145 Q CA -0.912 54.597 55.803 -0.491 0.000 0.883 145 Q CB 1.813 30.420 28.738 -0.219 0.000 1.233 145 Q HN 0.547 nan 8.270 nan 0.000 0.464 146 Y N -0.374 119.807 120.300 -0.199 0.000 2.534 146 Y HA 0.490 5.052 4.550 0.019 0.000 0.345 146 Y C -0.551 175.292 175.900 -0.094 0.000 1.031 146 Y CA -0.837 57.182 58.100 -0.135 0.000 1.022 146 Y CB 2.524 40.899 38.460 -0.142 0.000 1.292 146 Y HN 0.728 nan 8.280 nan 0.000 0.459 147 N N 1.040 119.837 118.700 0.162 0.000 2.143 147 N HA 0.205 4.956 4.740 0.019 0.000 0.229 147 N C -1.338 174.223 175.510 0.085 0.000 1.294 147 N CA 0.352 53.455 53.050 0.090 0.000 0.883 147 N CB 2.434 40.963 38.487 0.070 0.000 1.148 147 N HN 0.260 nan 8.380 nan 0.000 0.511 148 V N 1.147 121.111 119.914 0.084 0.000 3.120 148 V HA 0.329 4.460 4.120 0.019 0.000 0.303 148 V C -1.227 174.745 176.094 -0.203 0.000 1.238 148 V CA -0.856 61.440 62.300 -0.007 0.000 1.008 148 V CB 2.471 34.327 31.823 0.054 0.000 1.064 148 V HN -0.104 nan 8.190 nan 0.000 0.434 149 L N 7.325 128.424 121.223 -0.208 0.000 2.601 149 L HA 0.244 4.595 4.340 0.019 0.000 0.277 149 L C -2.079 174.391 176.870 -0.667 0.000 1.219 149 L CA 0.286 54.968 54.840 -0.263 0.000 0.915 149 L CB -0.297 41.721 42.059 -0.068 0.000 1.160 149 L HN 0.518 nan 8.230 nan 0.000 0.494 150 P HA 0.270 nan 4.420 nan 0.000 0.292 150 P C -1.405 175.633 177.300 -0.436 0.000 1.308 150 P CA -1.066 61.465 63.100 -0.949 0.000 0.933 150 P CB 1.275 32.146 31.700 -1.382 0.000 1.217 151 Q N -0.166 119.543 119.800 -0.151 0.000 2.395 151 Q HA 0.356 4.707 4.340 0.019 0.000 0.271 151 Q C 1.214 177.201 176.000 -0.021 0.000 1.026 151 Q CA 0.895 56.671 55.803 -0.044 0.000 0.900 151 Q CB -0.221 28.585 28.738 0.113 0.000 1.266 151 Q HN 0.887 nan 8.270 nan 0.000 0.430 152 G N 0.934 109.717 108.800 -0.029 0.000 2.304 152 G HA2 -0.290 3.681 3.960 0.019 0.000 0.252 152 G HA3 -0.290 3.681 3.960 0.019 0.000 0.252 152 G C -0.462 174.427 174.900 -0.019 0.000 1.014 152 G CA 0.112 45.246 45.100 0.056 0.000 0.619 152 G HN 0.690 nan 8.290 nan 0.000 0.525 153 W N 2.688 123.708 121.300 -0.467 0.000 2.238 153 W HA 0.600 5.272 4.660 0.019 0.000 0.321 153 W C 1.406 177.759 176.519 -0.276 0.000 1.293 153 W CA -0.254 56.803 57.345 -0.480 0.000 1.204 153 W CB 0.783 29.851 29.460 -0.654 0.000 1.167 153 W HN 0.172 nan 8.180 nan 0.000 0.553 154 K N 2.893 122.805 120.400 -0.813 0.000 2.034 154 K HA -0.200 4.131 4.320 0.019 0.000 0.214 154 K C 1.741 177.571 176.600 -1.283 0.000 1.051 154 K CA 2.149 57.921 56.287 -0.858 0.000 0.931 154 K CB -0.718 31.417 32.500 -0.608 0.000 0.715 154 K HN 0.736 nan 8.250 nan 0.000 0.446 155 G N -0.613 106.771 108.800 -2.359 0.000 2.920 155 G HA2 -0.045 3.926 3.960 0.019 0.000 0.208 155 G HA3 -0.045 3.926 3.960 0.019 0.000 0.208 155 G C 1.115 175.282 174.900 -1.223 0.000 1.159 155 G CA 0.217 43.920 45.100 -2.328 0.000 0.784 155 G HN 0.250 nan 8.290 nan 0.000 0.535 156 S N 1.822 117.109 115.700 -0.687 0.000 2.351 156 S HA -0.097 4.385 4.470 0.019 0.000 0.220 156 S C 0.062 174.591 174.600 -0.120 0.000 1.035 156 S CA 1.504 59.644 58.200 -0.100 0.000 1.031 156 S CB -0.764 62.521 63.200 0.142 0.000 0.928 156 S HN 0.305 nan 8.310 nan 0.000 0.433 157 P HA 0.002 nan 4.420 nan 0.000 0.213 157 P C 1.643 178.849 177.300 -0.158 0.000 1.170 157 P CA 1.480 64.553 63.100 -0.044 0.000 0.893 157 P CB -0.221 31.490 31.700 0.018 0.000 0.784 158 A N -0.132 122.522 122.820 -0.278 0.000 1.870 158 A HA -0.281 4.051 4.320 0.019 0.000 0.219 158 A C 2.267 179.753 177.584 -0.163 0.000 1.224 158 A CA 2.355 54.245 52.037 -0.245 0.000 0.650 158 A CB -1.875 16.872 19.000 -0.421 0.000 0.836 158 A HN 0.095 nan 8.150 nan 0.000 0.454 159 I N -1.926 118.531 120.570 -0.189 0.000 2.127 159 I HA -0.279 3.902 4.170 0.019 0.000 0.241 159 I C 2.413 178.489 176.117 -0.068 0.000 1.075 159 I CA 2.023 63.284 61.300 -0.065 0.000 1.334 159 I CB -0.457 37.540 38.000 -0.006 0.000 1.040 159 I HN 0.555 nan 8.210 nan 0.000 0.405 160 F N 1.576 121.364 119.950 -0.269 0.000 2.043 160 F HA -0.427 4.111 4.527 0.019 0.000 0.297 160 F C 2.787 178.427 175.800 -0.267 0.000 1.118 160 F CA 2.273 60.072 58.000 -0.335 0.000 1.202 160 F CB -0.278 38.343 39.000 -0.632 0.000 0.965 160 F HN 0.040 nan 8.300 nan 0.000 0.482 161 Q N 0.390 119.886 119.800 -0.508 0.000 2.047 161 Q HA -0.304 4.047 4.340 0.019 0.000 0.211 161 Q C 2.402 178.157 176.000 -0.409 0.000 1.005 161 Q CA 2.936 58.422 55.803 -0.528 0.000 0.866 161 Q CB -0.839 27.738 28.738 -0.269 0.000 0.938 161 Q HN 0.478 nan 8.270 nan 0.000 0.414 162 S N -0.925 114.628 115.700 -0.245 0.000 2.369 162 S HA -0.244 4.237 4.470 0.019 0.000 0.225 162 S C 2.052 176.522 174.600 -0.218 0.000 1.043 162 S CA 1.800 59.895 58.200 -0.176 0.000 1.074 162 S CB -0.694 62.449 63.200 -0.096 0.000 0.962 162 S HN 0.589 nan 8.310 nan 0.000 0.433 163 S N 1.083 116.648 115.700 -0.224 0.000 2.368 163 S HA -0.219 4.263 4.470 0.019 0.000 0.226 163 S C 1.849 176.256 174.600 -0.322 0.000 1.044 163 S CA 1.928 59.989 58.200 -0.230 0.000 1.062 163 S CB -0.575 62.536 63.200 -0.148 0.000 0.931 163 S HN 0.547 nan 8.310 nan 0.000 0.440 164 M N 1.951 121.280 119.600 -0.452 0.000 2.073 164 M HA -0.135 4.357 4.480 0.019 0.000 0.258 164 M C 2.028 178.138 176.300 -0.317 0.000 1.070 164 M CA 1.858 56.881 55.300 -0.462 0.000 1.103 164 M CB -1.672 30.506 32.600 -0.702 0.000 1.321 164 M HN 0.278 nan 8.290 nan 0.000 0.405 165 T N 0.922 115.310 114.554 -0.277 0.000 2.597 165 T HA -0.236 4.125 4.350 0.019 0.000 0.267 165 T C 1.879 176.491 174.700 -0.148 0.000 1.053 165 T CA 2.024 64.019 62.100 -0.175 0.000 1.165 165 T CB -0.328 68.457 68.868 -0.138 0.000 0.863 165 T HN 0.420 nan 8.240 nan 0.000 0.427 166 K N 0.489 120.784 120.400 -0.174 0.000 1.987 166 K HA -0.064 4.267 4.320 0.019 0.000 0.216 166 K C 2.328 178.813 176.600 -0.192 0.000 1.051 166 K CA 1.573 57.762 56.287 -0.163 0.000 0.942 166 K CB -0.613 31.773 32.500 -0.189 0.000 0.722 166 K HN 0.343 nan 8.250 nan 0.000 0.444 167 I N 1.079 121.449 120.570 -0.334 0.000 2.300 167 I HA -0.311 3.870 4.170 0.019 0.000 0.252 167 I C 2.056 178.106 176.117 -0.111 0.000 1.119 167 I CA 1.051 62.093 61.300 -0.431 0.000 1.384 167 I CB -0.253 37.371 38.000 -0.628 0.000 1.062 167 I HN 0.111 nan 8.210 nan 0.000 0.426 168 L N 0.091 121.273 121.223 -0.069 0.000 2.341 168 L HA -0.060 4.292 4.340 0.019 0.000 0.214 168 L C 2.312 179.273 176.870 0.152 0.000 1.115 168 L CA 1.252 56.137 54.840 0.075 0.000 0.820 168 L CB -0.795 41.261 42.059 -0.004 0.000 0.944 168 L HN 0.211 nan 8.230 nan 0.000 0.452 169 E N 0.419 120.664 120.200 0.074 0.000 2.086 169 E HA -0.255 4.106 4.350 0.019 0.000 0.205 169 E C -0.617 176.046 176.600 0.105 0.000 1.027 169 E CA 2.100 58.543 56.400 0.072 0.000 0.830 169 E CB -0.617 29.101 29.700 0.030 0.000 0.751 169 E HN 0.337 nan 8.360 nan 0.000 0.456 170 P HA -0.188 nan 4.420 nan 0.000 0.212 170 P C 1.540 178.894 177.300 0.090 0.000 1.180 170 P CA 1.255 64.415 63.100 0.099 0.000 0.906 170 P CB -0.493 31.276 31.700 0.115 0.000 0.782 171 F N 1.361 121.307 119.950 -0.006 0.000 2.115 171 F HA -0.243 4.295 4.527 0.019 0.000 0.300 171 F C 2.582 178.395 175.800 0.021 0.000 1.092 171 F CA 1.812 59.801 58.000 -0.018 0.000 1.245 171 F CB -0.419 38.643 39.000 0.103 0.000 0.995 171 F HN -0.251 nan 8.300 nan 0.000 0.481 172 R N -0.180 120.494 120.500 0.290 0.000 2.105 172 R HA -0.171 4.181 4.340 0.019 0.000 0.239 172 R C 2.257 178.590 176.300 0.055 0.000 1.135 172 R CA 1.365 57.577 56.100 0.187 0.000 0.967 172 R CB -0.301 30.087 30.300 0.147 0.000 0.861 172 R HN 0.113 nan 8.270 nan 0.000 0.442 173 K N 0.990 121.402 120.400 0.020 0.000 2.044 173 K HA -0.076 4.256 4.320 0.019 0.000 0.204 173 K C 1.946 178.507 176.600 -0.066 0.000 1.049 173 K CA 1.413 57.691 56.287 -0.014 0.000 0.945 173 K CB -0.009 32.488 32.500 -0.005 0.000 0.724 173 K HN 0.251 nan 8.250 nan 0.000 0.440 174 Q N 0.358 120.084 119.800 -0.123 0.000 2.364 174 Q HA -0.056 4.295 4.340 0.019 0.000 0.209 174 Q C -0.051 175.816 176.000 -0.222 0.000 0.977 174 Q CA 0.701 56.397 55.803 -0.178 0.000 0.885 174 Q CB 0.081 28.669 28.738 -0.251 0.000 0.941 174 Q HN 0.169 nan 8.270 nan 0.000 0.464 175 N N 0.353 118.916 118.700 -0.228 0.000 2.733 175 N HA 0.121 4.872 4.740 0.019 0.000 0.271 175 N C -2.387 173.097 175.510 -0.043 0.000 1.720 175 N CA -0.767 52.172 53.050 -0.185 0.000 0.803 175 N CB 1.310 39.580 38.487 -0.362 0.000 1.208 175 N HN 0.097 nan 8.380 nan 0.000 0.498 176 P HA 0.014 nan 4.420 nan 0.000 0.249 176 P C 0.041 177.360 177.300 0.031 0.000 1.241 176 P CA 0.609 63.719 63.100 0.016 0.000 0.781 176 P CB 0.222 31.927 31.700 0.007 0.000 1.088 177 D N -0.840 119.579 120.400 0.031 0.000 2.369 177 D HA 0.079 4.730 4.640 0.019 0.000 0.211 177 D C 0.496 176.844 176.300 0.081 0.000 1.077 177 D CA -0.246 53.781 54.000 0.046 0.000 0.842 177 D CB -0.267 40.554 40.800 0.034 0.000 0.947 177 D HN 0.226 nan 8.370 nan 0.000 0.509 178 I N 1.233 121.865 120.570 0.103 0.000 2.382 178 I HA 0.244 4.425 4.170 0.019 0.000 0.286 178 I C -0.604 175.606 176.117 0.155 0.000 1.002 178 I CA -1.210 60.183 61.300 0.155 0.000 1.135 178 I CB 2.394 40.522 38.000 0.213 0.000 1.288 178 I HN -0.306 nan 8.210 nan 0.000 0.448 179 V N 7.426 127.424 119.914 0.141 0.000 2.432 179 V HA 0.418 4.549 4.120 0.019 0.000 0.275 179 V C 0.259 176.444 176.094 0.151 0.000 1.043 179 V CA -0.269 62.108 62.300 0.127 0.000 0.925 179 V CB 1.227 33.104 31.823 0.089 0.000 0.985 179 V HN 0.485 nan 8.190 nan 0.000 0.466 180 I N 4.709 125.372 120.570 0.154 0.000 2.648 180 I HA 0.543 4.724 4.170 0.019 0.000 0.304 180 I C -0.977 175.279 176.117 0.232 0.000 1.009 180 I CA -0.836 60.559 61.300 0.158 0.000 1.114 180 I CB 1.922 39.982 38.000 0.100 0.000 1.293 180 I HN 0.657 nan 8.210 nan 0.000 0.449 181 Y N 4.202 124.560 120.300 0.096 0.000 2.362 181 Y HA 0.305 4.867 4.550 0.019 0.000 0.326 181 Y C -1.014 174.992 175.900 0.177 0.000 1.083 181 Y CA -0.675 57.490 58.100 0.109 0.000 1.073 181 Y CB 1.428 39.929 38.460 0.069 0.000 1.211 181 Y HN 0.517 nan 8.280 nan 0.000 0.433 182 Q N 6.135 125.631 119.800 -0.505 0.000 2.314 182 Q HA 0.299 4.650 4.340 0.019 0.000 0.259 182 Q C -2.194 173.473 176.000 -0.555 0.000 0.951 182 Q CA -0.814 54.748 55.803 -0.400 0.000 0.909 182 Q CB 1.389 29.962 28.738 -0.274 0.000 1.236 182 Q HN 0.775 nan 8.270 nan 0.000 0.444 183 Y N 5.852 125.938 120.300 -0.357 0.000 2.361 183 Y HA 0.316 4.877 4.550 0.019 0.000 0.328 183 Y C -0.084 175.853 175.900 0.061 0.000 1.044 183 Y CA -0.513 57.500 58.100 -0.145 0.000 1.085 183 Y CB 0.987 39.465 38.460 0.030 0.000 1.194 183 Y HN 0.994 nan 8.280 nan 0.000 0.438 184 M N 2.612 121.945 119.600 -0.444 0.000 7.319 184 M HA -0.358 4.133 4.480 0.019 0.000 0.313 184 M C 0.245 176.633 176.300 0.146 0.000 0.480 184 M CA 2.766 57.963 55.300 -0.172 0.000 1.311 184 M CB -0.982 31.541 32.600 -0.129 0.000 0.421 184 M HN 0.855 nan 8.290 nan 0.000 0.747 185 D N -0.400 120.131 120.400 0.219 0.000 2.463 185 D HA 0.340 4.991 4.640 0.019 0.000 0.224 185 D C -0.612 175.797 176.300 0.183 0.000 1.174 185 D CA -0.216 53.950 54.000 0.276 0.000 0.829 185 D CB -0.108 40.840 40.800 0.247 0.000 0.993 185 D HN 0.333 nan 8.370 nan 0.000 0.497 186 D N 0.147 120.649 120.400 0.170 0.000 2.299 186 D HA 0.433 5.084 4.640 0.019 0.000 0.243 186 D C -1.008 175.296 176.300 0.005 0.000 0.982 186 D CA -0.659 53.376 54.000 0.059 0.000 0.924 186 D CB 2.034 42.886 40.800 0.087 0.000 1.238 186 D HN -0.053 nan 8.370 nan 0.000 0.484 187 L N 2.521 123.648 121.223 -0.161 0.000 2.492 187 L HA 0.262 4.614 4.340 0.019 0.000 0.258 187 L C -1.427 175.335 176.870 -0.180 0.000 1.028 187 L CA -0.554 54.222 54.840 -0.106 0.000 0.900 187 L CB 0.262 42.271 42.059 -0.084 0.000 1.191 187 L HN 0.254 nan 8.230 nan 0.000 0.459 188 Y N 2.690 122.984 120.300 -0.009 0.000 2.377 188 Y HA 0.473 5.035 4.550 0.019 0.000 0.330 188 Y C 0.370 176.301 175.900 0.052 0.000 1.108 188 Y CA -0.188 57.909 58.100 -0.005 0.000 1.308 188 Y CB 0.875 39.341 38.460 0.010 0.000 1.216 188 Y HN 0.194 nan 8.280 nan 0.000 0.518 189 V N 3.193 123.206 119.914 0.166 0.000 2.525 189 V HA 0.775 4.906 4.120 0.019 0.000 0.299 189 V C 0.193 176.443 176.094 0.259 0.000 1.034 189 V CA -0.793 61.617 62.300 0.184 0.000 0.863 189 V CB 1.417 33.313 31.823 0.123 0.000 0.999 189 V HN 0.938 nan 8.190 nan 0.000 0.423 190 G N 2.478 111.414 108.800 0.226 0.000 2.788 190 G HA2 0.940 4.911 3.960 0.019 0.000 0.293 190 G HA3 0.940 4.911 3.960 0.019 0.000 0.293 190 G C -0.635 174.391 174.900 0.210 0.000 1.305 190 G CA -0.131 45.082 45.100 0.190 0.000 1.005 190 G HN 1.357 nan 8.290 nan 0.000 0.496 191 S N -1.626 114.141 115.700 0.111 0.000 2.688 191 S HA 0.315 4.796 4.470 0.019 0.000 0.269 191 S C -1.620 173.004 174.600 0.040 0.000 1.060 191 S CA -0.667 57.606 58.200 0.123 0.000 0.844 191 S CB 1.519 64.889 63.200 0.283 0.000 1.095 191 S HN 0.381 nan 8.310 nan 0.000 0.466 192 D N 0.978 121.409 120.400 0.051 0.000 2.559 192 D HA 0.341 4.993 4.640 0.019 0.000 0.234 192 D C 0.051 176.373 176.300 0.036 0.000 1.226 192 D CA -0.007 54.007 54.000 0.024 0.000 0.830 192 D CB 0.230 41.041 40.800 0.019 0.000 1.028 192 D HN 0.411 nan 8.370 nan 0.000 0.492 193 L N 0.618 121.881 121.223 0.068 0.000 2.456 193 L HA 0.210 4.562 4.340 0.019 0.000 0.257 193 L C 1.074 177.981 176.870 0.061 0.000 1.162 193 L CA -0.516 54.373 54.840 0.081 0.000 0.808 193 L CB 1.004 43.146 42.059 0.138 0.000 1.136 193 L HN -0.055 nan 8.230 nan 0.000 0.466 194 E N 1.155 121.390 120.200 0.057 0.000 2.344 194 E HA 0.048 4.409 4.350 0.019 0.000 0.270 194 E C 1.015 177.657 176.600 0.070 0.000 1.021 194 E CA -0.282 56.145 56.400 0.045 0.000 0.887 194 E CB 0.916 30.638 29.700 0.037 0.000 0.997 194 E HN 0.484 nan 8.360 nan 0.000 0.429 195 I N 4.271 124.873 120.570 0.054 0.000 2.203 195 I HA -0.420 3.762 4.170 0.019 0.000 0.237 195 I C 2.207 178.393 176.117 0.114 0.000 0.993 195 I CA 1.957 63.304 61.300 0.078 0.000 1.277 195 I CB -1.035 36.995 38.000 0.049 0.000 0.984 195 I HN 0.775 nan 8.210 nan 0.000 0.402 196 G N -0.308 108.538 108.800 0.077 0.000 2.469 196 G HA2 -0.296 3.675 3.960 0.019 0.000 0.219 196 G HA3 -0.296 3.675 3.960 0.019 0.000 0.219 196 G C 1.608 176.555 174.900 0.078 0.000 1.150 196 G CA 0.752 45.894 45.100 0.069 0.000 0.763 196 G HN 0.356 nan 8.290 nan 0.000 0.561 197 Q N -0.100 119.751 119.800 0.085 0.000 2.016 197 Q HA -0.115 4.236 4.340 0.019 0.000 0.200 197 Q C 2.224 178.289 176.000 0.108 0.000 0.978 197 Q CA 1.883 57.734 55.803 0.081 0.000 0.833 197 Q CB -0.640 28.143 28.738 0.074 0.000 0.895 197 Q HN 0.724 nan 8.270 nan 0.000 0.427 198 H N 0.763 119.865 119.070 0.052 0.000 2.265 198 H HA -0.131 4.437 4.556 0.019 0.000 0.295 198 H C 2.114 177.485 175.328 0.073 0.000 1.084 198 H CA 2.592 58.680 56.048 0.067 0.000 1.261 198 H CB -0.086 29.713 29.762 0.062 0.000 1.360 198 H HN 0.074 nan 8.280 nan 0.000 0.487 199 R N -0.361 120.222 120.500 0.138 0.000 2.133 199 R HA -0.166 4.185 4.340 0.019 0.000 0.247 199 R C 1.781 178.093 176.300 0.020 0.000 1.151 199 R CA 2.220 58.362 56.100 0.071 0.000 0.971 199 R CB -0.588 29.767 30.300 0.092 0.000 0.866 199 R HN 0.498 nan 8.270 nan 0.000 0.447 200 T N 1.138 115.711 114.554 0.032 0.000 2.812 200 T HA -0.011 4.350 4.350 0.019 0.000 0.264 200 T C 1.749 176.475 174.700 0.043 0.000 1.042 200 T CA 0.768 62.889 62.100 0.034 0.000 1.140 200 T CB -0.014 68.876 68.868 0.037 0.000 0.870 200 T HN 0.160 nan 8.240 nan 0.000 0.445 201 K N 1.168 121.590 120.400 0.037 0.000 2.057 201 K HA 0.034 4.365 4.320 0.019 0.000 0.207 201 K C 2.247 178.925 176.600 0.130 0.000 1.049 201 K CA 0.747 57.099 56.287 0.110 0.000 0.931 201 K CB -0.628 31.925 32.500 0.088 0.000 0.714 201 K HN 0.295 nan 8.250 nan 0.000 0.440 202 I N 1.184 121.729 120.570 -0.043 0.000 2.151 202 I HA -0.269 3.913 4.170 0.019 0.000 0.243 202 I C 2.362 178.469 176.117 -0.016 0.000 1.080 202 I CA 1.516 62.765 61.300 -0.085 0.000 1.339 202 I CB -0.946 36.967 38.000 -0.145 0.000 1.039 202 I HN 0.219 nan 8.210 nan 0.000 0.409 203 E N 1.062 121.271 120.200 0.016 0.000 2.072 203 E HA -0.230 4.132 4.350 0.019 0.000 0.191 203 E C 2.127 178.770 176.600 0.072 0.000 0.985 203 E CA 1.355 57.775 56.400 0.033 0.000 0.801 203 E CB -0.200 29.520 29.700 0.034 0.000 0.750 203 E HN 0.430 nan 8.360 nan 0.000 0.452 204 E N 0.017 120.289 120.200 0.120 0.000 2.049 204 E HA -0.219 4.142 4.350 0.019 0.000 0.198 204 E C 2.011 178.776 176.600 0.274 0.000 1.007 204 E CA 1.419 57.940 56.400 0.202 0.000 0.809 204 E CB -0.285 29.567 29.700 0.253 0.000 0.749 204 E HN 0.358 nan 8.360 nan 0.000 0.450 205 L N 1.363 122.714 121.223 0.214 0.000 2.027 205 L HA -0.171 4.180 4.340 0.019 0.000 0.206 205 L C 2.585 179.401 176.870 -0.090 0.000 1.074 205 L CA 1.916 56.636 54.840 -0.201 0.000 0.745 205 L CB -0.892 40.694 42.059 -0.789 0.000 0.898 205 L HN 0.195 nan 8.230 nan 0.000 0.433 206 R N -0.347 120.122 120.500 -0.050 0.000 2.103 206 R HA -0.222 4.129 4.340 0.019 0.000 0.242 206 R C 2.255 178.568 176.300 0.021 0.000 1.142 206 R CA 2.073 58.158 56.100 -0.026 0.000 0.960 206 R CB -0.087 30.209 30.300 -0.008 0.000 0.858 206 R HN 0.591 nan 8.270 nan 0.000 0.439 207 Q N -1.281 118.559 119.800 0.066 0.000 2.083 207 Q HA -0.203 4.148 4.340 0.019 0.000 0.198 207 Q C 2.040 178.124 176.000 0.141 0.000 0.969 207 Q CA 1.473 57.329 55.803 0.089 0.000 0.838 207 Q CB -0.286 28.507 28.738 0.092 0.000 0.900 207 Q HN 0.517 nan 8.270 nan 0.000 0.436 208 H N 1.447 120.567 119.070 0.082 0.000 2.352 208 H HA -0.111 4.456 4.556 0.019 0.000 0.299 208 H C 1.798 177.238 175.328 0.188 0.000 1.097 208 H CA 1.618 57.751 56.048 0.141 0.000 1.311 208 H CB -0.340 29.543 29.762 0.203 0.000 1.377 208 H HN 0.120 nan 8.280 nan 0.000 0.504 209 L N -0.703 120.462 121.223 -0.097 0.000 2.017 209 L HA -0.137 4.215 4.340 0.019 0.000 0.208 209 L C 2.562 179.471 176.870 0.065 0.000 1.073 209 L CA 1.076 55.860 54.840 -0.094 0.000 0.745 209 L CB -0.559 41.446 42.059 -0.089 0.000 0.894 209 L HN 0.267 nan 8.230 nan 0.000 0.432 210 L N 0.318 121.572 121.223 0.053 0.000 2.187 210 L HA -0.197 4.154 4.340 0.019 0.000 0.213 210 L C 2.626 179.530 176.870 0.057 0.000 1.100 210 L CA 1.549 56.426 54.840 0.061 0.000 0.765 210 L CB -0.564 41.522 42.059 0.045 0.000 0.904 210 L HN 0.132 nan 8.230 nan 0.000 0.437 211 R N -2.091 118.435 120.500 0.044 0.000 2.328 211 R HA -0.178 4.173 4.340 0.019 0.000 0.207 211 R C 1.276 177.465 176.300 -0.184 0.000 1.056 211 R CA 1.088 57.151 56.100 -0.062 0.000 1.016 211 R CB -0.220 30.043 30.300 -0.063 0.000 0.872 211 R HN 0.500 nan 8.270 nan 0.000 0.471 212 W N -1.394 119.899 121.300 -0.011 0.000 3.127 212 W HA 0.320 4.992 4.660 0.019 0.000 0.344 212 W C 1.049 177.572 176.519 0.007 0.000 1.151 212 W CA 0.444 57.784 57.345 -0.009 0.000 1.765 212 W CB 1.253 30.679 29.460 -0.057 0.000 1.085 212 W HN 0.284 nan 8.180 nan 0.000 0.596 213 G N 0.301 109.218 108.800 0.195 0.000 2.184 213 G HA2 -0.249 3.722 3.960 0.019 0.000 0.206 213 G HA3 -0.249 3.722 3.960 0.019 0.000 0.206 213 G C -0.110 174.869 174.900 0.132 0.000 0.995 213 G CA -0.500 44.688 45.100 0.146 0.000 0.651 213 G HN 0.057 nan 8.290 nan 0.000 0.511 214 L N 2.744 124.049 121.223 0.137 0.000 2.328 214 L HA 0.438 4.789 4.340 0.019 0.000 0.280 214 L C 1.114 178.027 176.870 0.071 0.000 1.111 214 L CA -0.205 54.696 54.840 0.103 0.000 0.909 214 L CB 1.063 43.179 42.059 0.095 0.000 1.277 214 L HN 0.218 nan 8.230 nan 0.000 0.433 215 T N 2.162 116.755 114.554 0.065 0.000 2.930 215 T HA 0.351 4.712 4.350 0.019 0.000 0.306 215 T C 0.172 174.898 174.700 0.043 0.000 1.045 215 T CA 0.068 62.198 62.100 0.049 0.000 1.134 215 T CB 0.421 69.317 68.868 0.046 0.000 0.961 215 T HN 0.646 nan 8.240 nan 0.000 0.545 216 T N 5.350 119.924 114.554 0.035 0.000 2.864 216 T HA 0.620 4.981 4.350 0.019 0.000 0.299 216 T C -2.772 171.949 174.700 0.034 0.000 1.166 216 T CA -1.211 60.906 62.100 0.029 0.000 1.007 216 T CB 1.688 70.564 68.868 0.013 0.000 1.219 216 T HN 0.572 nan 8.240 nan 0.000 0.506 217 P HA 0.296 nan 4.420 nan 0.000 0.275 217 P C -0.835 176.490 177.300 0.041 0.000 1.228 217 P CA -0.270 62.865 63.100 0.058 0.000 0.786 217 P CB 0.776 32.523 31.700 0.077 0.000 0.927 218 D N 1.374 121.792 120.400 0.030 0.000 2.329 218 D HA 0.043 4.694 4.640 0.019 0.000 0.246 218 D C 1.129 177.421 176.300 -0.013 0.000 1.111 218 D CA -0.305 53.691 54.000 -0.006 0.000 0.941 218 D CB 1.121 41.895 40.800 -0.043 0.000 1.169 218 D HN 0.088 nan 8.370 nan 0.000 0.441 219 K N 1.026 121.419 120.400 -0.011 0.000 2.444 219 K HA -0.185 4.146 4.320 0.019 0.000 0.200 219 K C 1.606 178.195 176.600 -0.020 0.000 1.045 219 K CA 1.029 57.319 56.287 0.004 0.000 0.934 219 K CB -0.009 32.499 32.500 0.012 0.000 0.756 219 K HN 0.256 nan 8.250 nan 0.000 0.477 220 K N -0.618 119.717 120.400 -0.107 0.000 2.296 220 K HA -0.051 4.280 4.320 0.019 0.000 0.200 220 K C -0.193 176.291 176.600 -0.193 0.000 1.048 220 K CA 0.806 56.963 56.287 -0.216 0.000 0.966 220 K CB 0.278 32.537 32.500 -0.402 0.000 0.754 220 K HN 0.151 nan 8.250 nan 0.000 0.466 221 H N 0.576 119.665 119.070 0.030 0.000 2.379 221 H HA 0.321 4.889 4.556 0.019 0.000 0.229 221 H C -0.904 174.444 175.328 0.034 0.000 1.423 221 H CA -0.363 55.703 56.048 0.030 0.000 1.375 221 H CB 0.368 30.145 29.762 0.024 0.000 1.592 221 H HN 0.195 nan 8.280 nan 0.000 0.507 222 Q N 0.221 120.109 119.800 0.147 0.000 2.873 222 Q HA 0.532 4.884 4.340 0.019 0.000 0.297 222 Q C -0.369 175.703 176.000 0.121 0.000 1.064 222 Q CA -1.091 54.778 55.803 0.110 0.000 0.816 222 Q CB 2.608 31.400 28.738 0.090 0.000 1.481 222 Q HN 0.153 nan 8.270 nan 0.000 0.488 223 K N 1.131 121.610 120.400 0.132 0.000 2.123 223 K HA 0.395 4.726 4.320 0.019 0.000 0.259 223 K C -0.836 175.948 176.600 0.307 0.000 0.960 223 K CA -0.488 55.925 56.287 0.210 0.000 0.872 223 K CB 1.188 33.813 32.500 0.209 0.000 1.079 223 K HN 0.375 nan 8.250 nan 0.000 0.440 224 E N 2.239 122.592 120.200 0.255 0.000 2.293 224 E HA 0.301 4.663 4.350 0.019 0.000 0.270 224 E C -2.589 173.816 176.600 -0.325 0.000 0.879 224 E CA -2.183 54.250 56.400 0.054 0.000 0.756 224 E CB 1.779 31.493 29.700 0.024 0.000 1.208 224 E HN 0.319 nan 8.360 nan 0.000 0.428 225 P HA 0.007 nan 4.420 nan 0.000 0.269 225 P C -2.205 174.819 177.300 -0.460 0.000 1.211 225 P CA -0.516 61.935 63.100 -1.081 0.000 0.781 225 P CB -0.245 31.002 31.700 -0.755 0.000 0.877 226 P HA 0.152 nan 4.420 nan 0.000 0.272 226 P C -1.105 175.968 177.300 -0.378 0.000 1.230 226 P CA 0.274 63.020 63.100 -0.590 0.000 0.788 226 P CB 0.390 31.726 31.700 -0.608 0.000 0.949 227 F N 0.601 120.532 119.950 -0.032 0.000 2.469 227 F HA 0.335 4.873 4.527 0.019 0.000 0.332 227 F C 0.668 176.554 175.800 0.144 0.000 1.103 227 F CA -1.317 56.732 58.000 0.080 0.000 0.979 227 F CB 1.132 40.189 39.000 0.095 0.000 1.137 227 F HN 0.120 nan 8.300 nan 0.000 0.463 228 L N 1.603 123.080 121.223 0.425 0.000 2.385 228 L HA 0.341 4.692 4.340 0.019 0.000 0.281 228 L C -0.309 176.845 176.870 0.474 0.000 1.106 228 L CA -0.143 54.906 54.840 0.348 0.000 0.856 228 L CB 0.688 42.902 42.059 0.258 0.000 1.186 228 L HN 0.694 nan 8.230 nan 0.000 0.453 229 W N 4.283 125.652 121.300 0.115 0.000 2.797 229 W HA 0.440 5.111 4.660 0.018 0.000 0.613 229 W C 0.205 176.761 176.519 0.062 0.000 1.441 229 W CA -1.207 56.164 57.345 0.043 0.000 0.909 229 W CB 1.252 30.730 29.460 0.030 0.000 3.233 229 W HN 0.394 nan 8.180 nan 0.000 0.725 230 M N 2.936 122.454 119.600 -0.136 0.000 3.447 230 M HA 0.097 4.588 4.480 0.019 0.000 0.217 230 M C 0.909 177.312 176.300 0.171 0.000 1.597 230 M CA 1.341 56.576 55.300 -0.109 0.000 1.695 230 M CB -1.077 31.439 32.600 -0.139 0.000 1.196 230 M HN 0.720 nan 8.290 nan 0.000 0.538 231 G N 0.507 109.345 108.800 0.062 0.000 2.186 231 G HA2 -0.298 3.673 3.960 0.019 0.000 0.266 231 G HA3 -0.298 3.673 3.960 0.019 0.000 0.266 231 G C -0.341 174.544 174.900 -0.025 0.000 0.982 231 G CA 0.182 45.274 45.100 -0.013 0.000 0.670 231 G HN 0.610 nan 8.290 nan 0.000 0.533 232 Y N 0.054 120.465 120.300 0.185 0.000 2.387 232 Y HA 0.573 5.134 4.550 0.018 0.000 0.336 232 Y C 0.558 176.617 175.900 0.265 0.000 1.067 232 Y CA -0.811 57.419 58.100 0.217 0.000 1.114 232 Y CB 1.419 39.955 38.460 0.127 0.000 1.208 232 Y HN 0.180 nan 8.280 nan 0.000 0.458 233 E N 2.900 123.362 120.200 0.438 0.000 2.115 233 E HA 0.408 4.769 4.350 0.019 0.000 0.282 233 E C -1.740 175.083 176.600 0.371 0.000 0.987 233 E CA -0.664 55.931 56.400 0.326 0.000 0.797 233 E CB 0.600 30.466 29.700 0.276 0.000 1.086 233 E HN 0.443 nan 8.360 nan 0.000 0.397 234 L N 4.384 125.754 121.223 0.246 0.000 2.317 234 L HA 0.429 4.780 4.340 0.019 0.000 0.281 234 L C -0.779 176.067 176.870 -0.040 0.000 1.024 234 L CA -0.341 54.656 54.840 0.261 0.000 0.810 234 L CB 1.384 43.612 42.059 0.283 0.000 1.240 234 L HN 0.653 nan 8.230 nan 0.000 0.427 235 H N 2.470 121.712 119.070 0.287 0.000 2.865 235 H HA 0.397 4.964 4.556 0.019 0.000 0.372 235 H C -1.926 173.556 175.328 0.256 0.000 1.173 235 H CA -1.474 54.676 56.048 0.169 0.000 1.147 235 H CB 1.368 31.203 29.762 0.122 0.000 1.805 235 H HN 0.336 nan 8.280 nan 0.000 0.553 236 P HA -0.081 nan 4.420 nan 0.000 0.234 236 P C 0.161 177.591 177.300 0.215 0.000 1.167 236 P CA 1.099 64.286 63.100 0.144 0.000 0.763 236 P CB 0.386 32.120 31.700 0.057 0.000 0.835 237 D N -1.950 118.639 120.400 0.316 0.000 2.473 237 D HA 0.042 4.693 4.640 0.019 0.000 0.242 237 D C 0.514 176.967 176.300 0.255 0.000 1.106 237 D CA 0.345 54.498 54.000 0.255 0.000 0.854 237 D CB 0.217 41.074 40.800 0.095 0.000 1.192 237 D HN 0.191 nan 8.370 nan 0.000 0.503 238 K N -0.776 119.788 120.400 0.274 0.000 2.578 238 K HA 0.450 4.781 4.320 0.019 0.000 0.287 238 K C -1.353 175.288 176.600 0.067 0.000 1.010 238 K CA -1.053 55.171 56.287 -0.105 0.000 0.889 238 K CB 1.507 33.900 32.500 -0.178 0.000 1.514 238 K HN 0.142 nan 8.250 nan 0.000 0.424 239 W N 0.269 121.512 121.300 -0.095 0.000 2.864 239 W HA 0.677 5.348 4.660 0.017 0.000 0.343 239 W C -1.630 175.003 176.519 0.190 0.000 1.109 239 W CA -0.992 56.415 57.345 0.104 0.000 1.192 239 W CB 1.718 31.166 29.460 -0.020 0.000 1.426 239 W HN 0.473 nan 8.180 nan 0.000 0.529 240 T N 1.336 116.289 114.554 0.665 0.000 2.909 240 T HA 0.321 4.682 4.350 0.019 0.000 0.299 240 T C -0.814 174.212 174.700 0.543 0.000 1.073 240 T CA -0.527 61.853 62.100 0.468 0.000 0.999 240 T CB 2.367 71.375 68.868 0.233 0.000 1.098 240 T HN 0.291 nan 8.240 nan 0.000 0.477 241 V N 3.598 123.747 119.914 0.391 0.000 2.405 241 V HA 0.204 4.335 4.120 0.019 0.000 0.264 241 V C 0.919 177.101 176.094 0.147 0.000 1.048 241 V CA -0.383 62.028 62.300 0.185 0.000 0.966 241 V CB 0.729 32.590 31.823 0.063 0.000 1.015 241 V HN 0.863 nan 8.190 nan 0.000 0.477 242 Q N 8.522 128.398 119.800 0.126 0.000 2.364 242 Q HA 0.023 4.374 4.340 0.019 0.000 0.263 242 Q C -1.848 174.216 176.000 0.106 0.000 1.276 242 Q CA -1.172 54.696 55.803 0.109 0.000 0.923 242 Q CB 0.308 29.091 28.738 0.075 0.000 1.477 242 Q HN 0.583 nan 8.270 nan 0.000 0.484 243 P HA -0.077 nan 4.420 nan 0.000 0.261 243 P C -0.740 176.618 177.300 0.097 0.000 1.183 243 P CA 0.656 63.852 63.100 0.159 0.000 0.761 243 P CB 0.436 32.215 31.700 0.131 0.000 0.785 244 I N 3.777 124.407 120.570 0.100 0.000 2.436 244 I HA 0.327 4.508 4.170 0.019 0.000 0.289 244 I C -0.964 175.176 176.117 0.039 0.000 1.010 244 I CA -1.112 60.211 61.300 0.039 0.000 1.098 244 I CB 1.932 39.922 38.000 -0.017 0.000 1.266 244 I HN 0.011 nan 8.210 nan 0.000 0.434 245 V N 7.594 127.521 119.914 0.022 0.000 2.513 245 V HA 0.393 4.524 4.120 0.019 0.000 0.299 245 V C 0.064 176.176 176.094 0.029 0.000 1.035 245 V CA -0.755 61.556 62.300 0.018 0.000 0.889 245 V CB 1.798 33.628 31.823 0.012 0.000 0.988 245 V HN 0.567 nan 8.190 nan 0.000 0.440 246 L N 6.818 128.067 121.223 0.043 0.000 2.426 246 L HA 0.317 4.669 4.340 0.019 0.000 0.271 246 L C -1.867 175.060 176.870 0.096 0.000 1.169 246 L CA -1.327 53.562 54.840 0.081 0.000 0.836 246 L CB 0.083 42.198 42.059 0.094 0.000 1.112 246 L HN 0.446 nan 8.230 nan 0.000 0.465 247 P HA 0.029 nan 4.420 nan 0.000 0.271 247 P C -0.815 176.526 177.300 0.068 0.000 1.216 247 P CA -0.378 62.760 63.100 0.063 0.000 0.776 247 P CB 1.000 32.719 31.700 0.031 0.000 0.881 248 E N 2.298 122.497 120.200 -0.002 0.000 2.052 248 E HA 0.188 4.549 4.350 0.019 0.000 0.283 248 E C -0.432 176.059 176.600 -0.183 0.000 1.071 248 E CA -0.327 56.059 56.400 -0.023 0.000 0.851 248 E CB 0.075 29.765 29.700 -0.018 0.000 1.066 248 E HN 0.117 nan 8.360 nan 0.000 0.396 249 K N 3.254 123.418 120.400 -0.394 0.000 2.130 249 K HA 0.165 4.496 4.320 0.019 0.000 0.268 249 K C 0.397 176.627 176.600 -0.618 0.000 0.983 249 K CA -0.357 55.449 56.287 -0.801 0.000 0.893 249 K CB 0.939 32.194 32.500 -2.075 0.000 1.066 249 K HN 0.543 nan 8.250 nan 0.000 0.450 250 D N 0.815 120.946 120.400 -0.448 0.000 2.202 250 D HA -0.078 4.574 4.640 0.019 0.000 0.214 250 D C -0.262 175.873 176.300 -0.275 0.000 0.967 250 D CA 0.464 54.302 54.000 -0.270 0.000 0.871 250 D CB -0.166 40.529 40.800 -0.175 0.000 1.020 250 D HN 0.327 nan 8.370 nan 0.000 0.474 251 S N -0.865 114.650 115.700 -0.309 0.000 2.566 251 S HA 0.440 4.922 4.470 0.019 0.000 0.324 251 S C -1.116 173.371 174.600 -0.188 0.000 1.081 251 S CA -0.960 57.134 58.200 -0.176 0.000 1.105 251 S CB 0.189 63.333 63.200 -0.092 0.000 0.981 251 S HN 0.285 nan 8.310 nan 0.000 0.464 252 W N 3.254 124.553 121.300 -0.002 0.000 2.332 252 W HA 0.407 5.079 4.660 0.020 0.000 0.306 252 W C 1.003 177.521 176.519 -0.000 0.000 1.149 252 W CA -0.621 56.724 57.345 -0.001 0.000 1.271 252 W CB 1.491 30.950 29.460 -0.001 0.000 1.243 252 W HN 0.819 nan 8.180 nan 0.000 0.459 253 T N -0.748 114.008 114.554 0.337 0.000 2.912 253 T HA 0.272 4.634 4.350 0.019 0.000 0.280 253 T C 0.924 175.712 174.700 0.148 0.000 0.989 253 T CA -0.827 61.383 62.100 0.183 0.000 0.995 253 T CB 1.414 70.353 68.868 0.118 0.000 1.077 253 T HN 0.162 nan 8.240 nan 0.000 0.531 254 V N 1.780 121.745 119.914 0.085 0.000 2.214 254 V HA -0.203 3.928 4.120 0.019 0.000 0.247 254 V C 2.851 178.971 176.094 0.045 0.000 1.051 254 V CA 2.544 64.873 62.300 0.048 0.000 1.003 254 V CB -1.421 30.422 31.823 0.034 0.000 0.635 254 V HN 1.024 nan 8.190 nan 0.000 0.447 255 N N 0.204 118.934 118.700 0.050 0.000 2.137 255 N HA -0.210 4.541 4.740 0.019 0.000 0.190 255 N C 1.405 176.953 175.510 0.064 0.000 1.017 255 N CA 1.758 54.835 53.050 0.046 0.000 0.859 255 N CB -0.306 38.207 38.487 0.043 0.000 1.002 255 N HN 0.511 nan 8.380 nan 0.000 0.428 256 D N -0.076 120.391 120.400 0.112 0.000 2.092 256 D HA -0.132 4.519 4.640 0.019 0.000 0.193 256 D C 1.898 178.255 176.300 0.094 0.000 0.994 256 D CA 0.894 55.008 54.000 0.190 0.000 0.828 256 D CB -0.249 40.789 40.800 0.397 0.000 0.963 256 D HN 0.276 nan 8.370 nan 0.000 0.450 257 I N 0.895 121.465 120.570 0.000 0.000 2.179 257 I HA -0.211 3.970 4.170 0.019 0.000 0.242 257 I C 2.378 178.448 176.117 -0.077 0.000 1.088 257 I CA 1.065 62.277 61.300 -0.148 0.000 1.357 257 I CB -1.289 36.611 38.000 -0.165 0.000 1.051 257 I HN 0.140 nan 8.210 nan 0.000 0.409 258 Q N 0.791 120.574 119.800 -0.028 0.000 2.096 258 Q HA -0.265 4.087 4.340 0.019 0.000 0.208 258 Q C 2.257 178.254 176.000 -0.005 0.000 0.993 258 Q CA 2.105 57.901 55.803 -0.012 0.000 0.862 258 Q CB -0.081 28.660 28.738 0.005 0.000 0.915 258 Q HN 0.542 nan 8.270 nan 0.000 0.416 259 K N -0.098 120.307 120.400 0.008 0.000 2.076 259 K HA -0.111 4.220 4.320 0.019 0.000 0.204 259 K C 2.049 178.655 176.600 0.009 0.000 1.051 259 K CA 0.703 56.999 56.287 0.016 0.000 0.949 259 K CB -0.167 32.353 32.500 0.034 0.000 0.726 259 K HN 0.074 nan 8.250 nan 0.000 0.443 260 L N 1.323 122.543 121.223 -0.005 0.000 2.017 260 L HA -0.159 4.192 4.340 0.019 0.000 0.208 260 L C 1.967 178.816 176.870 -0.035 0.000 1.073 260 L CA 1.581 56.405 54.840 -0.027 0.000 0.745 260 L CB -0.360 41.619 42.059 -0.134 0.000 0.894 260 L HN -0.108 nan 8.230 nan 0.000 0.432 261 V N 0.347 120.228 119.914 -0.055 0.000 2.594 261 V HA -0.192 3.939 4.120 0.019 0.000 0.253 261 V C 2.514 178.616 176.094 0.013 0.000 1.069 261 V CA 1.540 63.820 62.300 -0.033 0.000 1.082 261 V CB -1.711 30.085 31.823 -0.045 0.000 0.680 261 V HN 0.660 nan 8.190 nan 0.000 0.469 262 G N -0.273 108.539 108.800 0.020 0.000 2.454 262 G HA2 -0.259 3.712 3.960 0.019 0.000 0.214 262 G HA3 -0.259 3.712 3.960 0.019 0.000 0.214 262 G C 1.568 176.518 174.900 0.083 0.000 1.217 262 G CA 0.826 45.955 45.100 0.049 0.000 0.799 262 G HN 0.454 nan 8.290 nan 0.000 0.538 263 K N -0.394 120.035 120.400 0.049 0.000 2.160 263 K HA -0.059 4.272 4.320 0.019 0.000 0.206 263 K C 2.402 179.087 176.600 0.142 0.000 1.047 263 K CA 0.734 57.052 56.287 0.050 0.000 0.930 263 K CB -0.169 32.323 32.500 -0.013 0.000 0.720 263 K HN 0.166 nan 8.250 nan 0.000 0.450 264 L N 1.270 122.554 121.223 0.102 0.000 2.017 264 L HA -0.185 4.166 4.340 0.019 0.000 0.208 264 L C 2.089 179.049 176.870 0.150 0.000 1.073 264 L CA 1.794 56.699 54.840 0.109 0.000 0.745 264 L CB -1.443 40.641 42.059 0.042 0.000 0.894 264 L HN 0.330 nan 8.230 nan 0.000 0.432 265 N N -0.985 117.795 118.700 0.133 0.000 2.166 265 N HA -0.271 4.481 4.740 0.019 0.000 0.186 265 N C 1.788 177.399 175.510 0.168 0.000 1.019 265 N CA 1.518 54.642 53.050 0.123 0.000 0.856 265 N CB -0.322 38.224 38.487 0.099 0.000 0.993 265 N HN 0.351 nan 8.380 nan 0.000 0.426 266 W N 1.179 122.493 121.300 0.022 0.000 2.333 266 W HA -0.185 4.488 4.660 0.021 0.000 0.316 266 W C 2.293 178.823 176.519 0.018 0.000 1.215 266 W CA 2.534 59.889 57.345 0.016 0.000 1.278 266 W CB -0.694 28.768 29.460 0.003 0.000 1.154 266 W HN 0.133 nan 8.180 nan 0.000 0.486 267 A N 0.496 123.607 122.820 0.485 0.000 1.883 267 A HA -0.306 4.025 4.320 0.019 0.000 0.217 267 A C 2.099 179.746 177.584 0.104 0.000 1.186 267 A CA 3.168 55.418 52.037 0.356 0.000 0.624 267 A CB -1.753 17.544 19.000 0.496 0.000 0.822 267 A HN 0.510 nan 8.150 nan 0.000 0.444 268 S N -0.501 115.258 115.700 0.099 0.000 2.413 268 S HA -0.345 4.136 4.470 0.019 0.000 0.237 268 S C 1.832 176.398 174.600 -0.057 0.000 1.044 268 S CA 1.761 59.987 58.200 0.043 0.000 1.024 268 S CB -0.642 62.578 63.200 0.033 0.000 0.829 268 S HN 0.623 nan 8.310 nan 0.000 0.475 269 Q N 1.081 120.783 119.800 -0.164 0.000 2.084 269 Q HA 0.067 4.418 4.340 0.019 0.000 0.202 269 Q C 2.426 178.257 176.000 -0.281 0.000 0.978 269 Q CA 1.616 57.265 55.803 -0.257 0.000 0.844 269 Q CB -0.456 28.069 28.738 -0.356 0.000 0.898 269 Q HN 0.715 nan 8.270 nan 0.000 0.426 270 I N -1.124 119.245 120.570 -0.334 0.000 2.277 270 I HA -0.177 4.004 4.170 0.019 0.000 0.243 270 I C 0.278 176.210 176.117 -0.308 0.000 1.094 270 I CA 0.701 61.768 61.300 -0.388 0.000 1.393 270 I CB -0.012 37.614 38.000 -0.623 0.000 1.078 270 I HN 0.017 nan 8.210 nan 0.000 0.417 271 Y N 2.878 123.149 120.300 -0.049 0.000 2.931 271 Y HA 0.325 4.885 4.550 0.017 0.000 0.330 271 Y C -2.258 173.620 175.900 -0.038 0.000 1.115 271 Y CA -3.454 54.632 58.100 -0.024 0.000 1.283 271 Y CB -0.480 37.983 38.460 0.005 0.000 1.215 271 Y HN -0.005 nan 8.280 nan 0.000 0.534 272 P HA 0.200 nan 4.420 nan 0.000 0.271 272 P C 0.828 178.149 177.300 0.034 0.000 1.233 272 P CA 0.762 63.872 63.100 0.017 0.000 0.764 272 P CB 1.520 33.199 31.700 -0.036 0.000 0.825 273 G N 3.342 112.157 108.800 0.025 0.000 3.246 273 G HA2 -0.117 3.854 3.960 0.019 0.000 0.218 273 G HA3 -0.117 3.854 3.960 0.019 0.000 0.218 273 G C 0.108 175.014 174.900 0.010 0.000 0.978 273 G CA -0.493 44.615 45.100 0.013 0.000 0.825 273 G HN 0.450 nan 8.290 nan 0.000 0.546 274 I N 1.737 122.323 120.570 0.027 0.000 2.692 274 I HA 0.300 4.482 4.170 0.019 0.000 0.284 274 I C 0.339 176.461 176.117 0.009 0.000 1.159 274 I CA 0.645 61.957 61.300 0.021 0.000 1.423 274 I CB 0.931 38.964 38.000 0.054 0.000 1.380 274 I HN 0.021 nan 8.210 nan 0.000 0.580 275 K N 4.460 124.858 120.400 -0.003 0.000 2.443 275 K HA 0.542 4.873 4.320 0.019 0.000 0.251 275 K C -0.293 176.297 176.600 -0.017 0.000 0.972 275 K CA -0.585 55.696 56.287 -0.010 0.000 0.833 275 K CB 2.658 35.148 32.500 -0.017 0.000 1.317 275 K HN 0.431 nan 8.250 nan 0.000 0.441 276 V N -2.063 117.840 119.914 -0.020 0.000 3.686 276 V HA 0.185 4.316 4.120 0.019 0.000 0.299 276 V C 1.279 177.353 176.094 -0.034 0.000 1.607 276 V CA -0.248 62.033 62.300 -0.032 0.000 1.172 276 V CB 0.273 32.082 31.823 -0.023 0.000 0.972 276 V HN 0.796 nan 8.190 nan 0.000 0.442 277 R N 0.678 121.162 120.500 -0.027 0.000 2.105 277 R HA -0.102 4.250 4.340 0.019 0.000 0.239 277 R C 1.962 178.242 176.300 -0.032 0.000 1.135 277 R CA 2.191 58.275 56.100 -0.026 0.000 0.967 277 R CB 0.050 30.337 30.300 -0.022 0.000 0.861 277 R HN 0.606 nan 8.270 nan 0.000 0.442 278 Q N -0.131 119.646 119.800 -0.038 0.000 2.451 278 Q HA 0.098 4.449 4.340 0.019 0.000 0.206 278 Q C 0.539 176.502 176.000 -0.062 0.000 0.947 278 Q CA 0.459 56.236 55.803 -0.043 0.000 0.937 278 Q CB 0.372 29.086 28.738 -0.039 0.000 1.025 278 Q HN 0.357 nan 8.270 nan 0.000 0.511 282 L N 1.573 122.766 121.223 -0.051 0.000 2.549 282 L HA -0.043 4.309 4.340 0.019 0.000 0.230 282 L C 1.677 178.528 176.870 -0.030 0.000 1.162 282 L CA 1.626 56.439 54.840 -0.045 0.000 0.834 282 L CB -1.003 41.012 42.059 -0.074 0.000 0.947 282 L HN 0.267 nan 8.230 nan 0.000 0.452 283 L N -1.021 120.184 121.223 -0.030 0.000 2.416 283 L HA 0.050 4.401 4.340 0.019 0.000 0.216 283 L C 1.096 177.960 176.870 -0.010 0.000 1.098 283 L CA -0.137 54.692 54.840 -0.018 0.000 0.840 283 L CB -0.126 41.920 42.059 -0.021 0.000 0.981 283 L HN 0.097 nan 8.230 nan 0.000 0.462 284 R N 1.070 121.563 120.500 -0.011 0.000 2.485 284 R HA 0.052 4.403 4.340 0.019 0.000 0.304 284 R C 1.232 177.531 176.300 -0.002 0.000 0.934 284 R CA 0.863 56.959 56.100 -0.006 0.000 1.102 284 R CB -0.202 30.093 30.300 -0.007 0.000 0.906 284 R HN 0.376 nan 8.270 nan 0.000 0.407 285 G N 2.031 110.831 108.800 0.000 0.000 2.184 285 G HA2 -0.362 3.609 3.960 0.019 0.000 0.264 285 G HA3 -0.362 3.609 3.960 0.019 0.000 0.264 285 G C 0.319 175.222 174.900 0.005 0.000 0.975 285 G CA 0.467 45.568 45.100 0.003 0.000 0.642 285 G HN 0.783 nan 8.290 nan 0.000 0.536 286 T N -0.278 114.279 114.554 0.005 0.000 2.777 286 T HA 0.241 4.603 4.350 0.019 0.000 0.273 286 T C 1.539 176.245 174.700 0.009 0.000 1.016 286 T CA 1.149 63.254 62.100 0.008 0.000 1.156 286 T CB 0.985 69.857 68.868 0.007 0.000 1.019 286 T HN 0.970 nan 8.240 nan 0.000 0.503 287 K N 2.625 123.032 120.400 0.011 0.000 2.044 287 K HA 0.414 4.745 4.320 0.019 0.000 0.204 287 K C 0.838 177.445 176.600 0.012 0.000 1.045 287 K CA 0.420 56.714 56.287 0.011 0.000 0.951 287 K CB 0.289 32.796 32.500 0.012 0.000 0.738 287 K HN 0.752 nan 8.250 nan 0.000 0.443 288 A N 0.144 122.973 122.820 0.015 0.000 2.515 288 A HA 0.462 4.793 4.320 0.019 0.000 0.296 288 A C 0.099 177.694 177.584 0.019 0.000 1.094 288 A CA -0.761 51.286 52.037 0.015 0.000 0.718 288 A CB 1.345 20.354 19.000 0.015 0.000 1.307 288 A HN 0.140 nan 8.150 nan 0.000 0.408 289 L N 0.867 122.102 121.223 0.019 0.000 2.191 289 L HA -0.076 4.276 4.340 0.019 0.000 0.212 289 L C 2.449 179.336 176.870 0.030 0.000 1.103 289 L CA 2.827 57.681 54.840 0.023 0.000 0.769 289 L CB -0.305 41.766 42.059 0.020 0.000 0.908 289 L HN 0.905 nan 8.230 nan 0.000 0.438 290 T N -3.778 110.792 114.554 0.027 0.000 3.144 290 T HA 0.040 4.401 4.350 0.019 0.000 0.249 290 T C 0.739 175.459 174.700 0.033 0.000 1.089 290 T CA -0.357 61.760 62.100 0.029 0.000 0.989 290 T CB -0.388 68.493 68.868 0.022 0.000 0.992 290 T HN 0.355 nan 8.240 nan 0.000 0.540 291 E N 1.258 121.478 120.200 0.034 0.000 2.404 291 E HA 0.240 4.601 4.350 0.019 0.000 0.261 291 E C -1.030 175.601 176.600 0.051 0.000 1.074 291 E CA -0.442 55.979 56.400 0.036 0.000 0.917 291 E CB 0.760 30.478 29.700 0.030 0.000 0.965 291 E HN 0.088 nan 8.360 nan 0.000 0.433 292 V N 6.222 126.166 119.914 0.051 0.000 2.313 292 V HA 0.264 4.396 4.120 0.019 0.000 0.278 292 V C 0.151 176.289 176.094 0.073 0.000 1.017 292 V CA -0.444 61.898 62.300 0.071 0.000 0.823 292 V CB 0.503 32.358 31.823 0.053 0.000 1.010 292 V HN 0.557 nan 8.190 nan 0.000 0.443 293 I N 7.763 128.389 120.570 0.093 0.000 2.612 293 I HA 0.302 4.484 4.170 0.019 0.000 0.295 293 I C -0.767 175.409 176.117 0.099 0.000 1.011 293 I CA -1.565 59.781 61.300 0.075 0.000 1.326 293 I CB 1.320 39.352 38.000 0.053 0.000 1.427 293 I HN 0.436 nan 8.210 nan 0.000 0.537 294 P HA -0.027 nan 4.420 nan 0.000 0.211 294 P C -0.436 176.927 177.300 0.104 0.000 1.158 294 P CA 0.589 63.736 63.100 0.078 0.000 0.704 294 P CB 0.824 32.553 31.700 0.047 0.000 0.618 295 L N -1.269 119.994 121.223 0.067 0.000 4.696 295 L HA 0.063 4.415 4.340 0.019 0.000 0.238 295 L C -0.928 175.963 176.870 0.034 0.000 1.098 295 L CA -0.013 54.861 54.840 0.057 0.000 1.363 295 L CB -0.626 41.521 42.059 0.146 0.000 1.883 295 L HN 0.219 nan 8.230 nan 0.000 0.682 296 T N 1.198 115.757 114.554 0.008 0.000 2.856 296 T HA -0.029 4.332 4.350 0.019 0.000 0.329 296 T C 1.343 176.048 174.700 0.008 0.000 1.094 296 T CA 0.404 62.507 62.100 0.005 0.000 1.112 296 T CB 1.215 70.079 68.868 -0.007 0.000 1.009 296 T HN 0.620 nan 8.240 nan 0.000 0.550 297 E N 0.571 120.777 120.200 0.009 0.000 2.106 297 E HA -0.166 4.195 4.350 0.019 0.000 0.192 297 E C 1.680 178.282 176.600 0.003 0.000 0.984 297 E CA 1.031 57.438 56.400 0.011 0.000 0.806 297 E CB 0.056 29.762 29.700 0.010 0.000 0.750 297 E HN 0.624 nan 8.360 nan 0.000 0.458 298 E N 0.130 120.328 120.200 -0.004 0.000 2.265 298 E HA -0.144 4.218 4.350 0.019 0.000 0.196 298 E C 1.585 178.174 176.600 -0.019 0.000 0.996 298 E CA 0.992 57.385 56.400 -0.010 0.000 0.832 298 E CB -0.116 29.577 29.700 -0.013 0.000 0.756 298 E HN 0.344 nan 8.360 nan 0.000 0.491 299 A N 0.522 123.329 122.820 -0.022 0.000 1.930 299 A HA -0.136 4.195 4.320 0.019 0.000 0.215 299 A C 1.917 179.480 177.584 -0.034 0.000 1.176 299 A CA 1.251 53.262 52.037 -0.043 0.000 0.632 299 A CB -0.205 18.763 19.000 -0.053 0.000 0.819 299 A HN 0.148 nan 8.150 nan 0.000 0.445 300 E N -0.485 119.714 120.200 -0.001 0.000 2.112 300 E HA -0.013 4.349 4.350 0.019 0.000 0.190 300 E C 1.884 178.491 176.600 0.011 0.000 0.979 300 E CA 0.601 57.014 56.400 0.022 0.000 0.814 300 E CB -0.161 29.567 29.700 0.046 0.000 0.762 300 E HN 0.587 nan 8.360 nan 0.000 0.460 301 L N 0.996 122.220 121.223 0.003 0.000 2.265 301 L HA -0.211 4.140 4.340 0.019 0.000 0.215 301 L C 2.197 179.062 176.870 -0.009 0.000 1.117 301 L CA 1.331 56.171 54.840 -0.001 0.000 0.782 301 L CB 0.047 42.104 42.059 -0.003 0.000 0.914 301 L HN 0.163 nan 8.230 nan 0.000 0.441 302 E N -0.320 119.869 120.200 -0.017 0.000 2.030 302 E HA -0.166 4.196 4.350 0.019 0.000 0.189 302 E C 2.306 178.890 176.600 -0.025 0.000 0.974 302 E CA 0.637 57.021 56.400 -0.026 0.000 0.807 302 E CB -0.096 29.581 29.700 -0.039 0.000 0.771 302 E HN 0.463 nan 8.360 nan 0.000 0.451 303 L N 0.702 121.908 121.223 -0.028 0.000 2.013 303 L HA -0.262 4.090 4.340 0.019 0.000 0.212 303 L C 2.601 179.475 176.870 0.006 0.000 1.073 303 L CA 1.518 56.349 54.840 -0.015 0.000 0.753 303 L CB -0.488 41.575 42.059 0.006 0.000 0.890 303 L HN 0.280 nan 8.230 nan 0.000 0.432 304 A N -0.810 122.018 122.820 0.013 0.000 1.930 304 A HA -0.259 4.073 4.320 0.019 0.000 0.217 304 A C 2.189 179.770 177.584 -0.005 0.000 1.175 304 A CA 1.800 53.844 52.037 0.012 0.000 0.627 304 A CB -0.452 18.558 19.000 0.016 0.000 0.815 304 A HN 0.497 nan 8.150 nan 0.000 0.443 305 E N -0.387 119.807 120.200 -0.011 0.000 2.208 305 E HA -0.150 4.212 4.350 0.019 0.000 0.193 305 E C 1.626 178.207 176.600 -0.031 0.000 0.988 305 E CA 0.791 57.180 56.400 -0.019 0.000 0.828 305 E CB -0.042 29.648 29.700 -0.016 0.000 0.763 305 E HN 0.531 nan 8.360 nan 0.000 0.478 306 N N 0.601 119.282 118.700 -0.032 0.000 2.171 306 N HA -0.137 4.615 4.740 0.019 0.000 0.184 306 N C 1.799 177.268 175.510 -0.068 0.000 1.021 306 N CA 0.769 53.792 53.050 -0.046 0.000 0.854 306 N CB -0.231 38.237 38.487 -0.033 0.000 0.994 306 N HN 0.025 nan 8.380 nan 0.000 0.426 307 R N 1.716 122.190 120.500 -0.044 0.000 2.091 307 R HA -0.058 4.293 4.340 0.019 0.000 0.238 307 R C 1.826 178.083 176.300 -0.070 0.000 1.136 307 R CA 1.239 57.312 56.100 -0.046 0.000 0.959 307 R CB -0.315 29.978 30.300 -0.011 0.000 0.856 307 R HN 0.204 nan 8.270 nan 0.000 0.437 308 E N 0.206 120.372 120.200 -0.056 0.000 2.049 308 E HA -0.217 4.144 4.350 0.019 0.000 0.198 308 E C 1.977 178.519 176.600 -0.097 0.000 1.007 308 E CA 1.479 57.845 56.400 -0.057 0.000 0.809 308 E CB -0.241 29.436 29.700 -0.038 0.000 0.749 308 E HN 0.294 nan 8.360 nan 0.000 0.450 309 I N 0.672 121.167 120.570 -0.125 0.000 2.076 309 I HA -0.260 3.922 4.170 0.019 0.000 0.237 309 I C 2.118 177.986 176.117 -0.415 0.000 1.059 309 I CA 0.940 62.118 61.300 -0.203 0.000 1.317 309 I CB -1.235 36.659 38.000 -0.177 0.000 1.037 309 I HN 0.096 nan 8.210 nan 0.000 0.398 310 L N 0.912 121.854 121.223 -0.469 0.000 2.885 310 L HA -0.081 4.270 4.340 0.019 0.000 0.258 310 L C 1.931 178.620 176.870 -0.301 0.000 1.146 310 L CA 1.014 55.484 54.840 -0.617 0.000 0.922 310 L CB -1.332 40.531 42.059 -0.326 0.000 1.138 310 L HN 0.225 nan 8.230 nan 0.000 0.431 311 K N 0.938 121.210 120.400 -0.213 0.000 2.103 311 K HA 0.009 4.340 4.320 0.019 0.000 0.215 311 K C 0.527 177.110 176.600 -0.028 0.000 1.027 311 K CA 0.088 56.325 56.287 -0.083 0.000 0.953 311 K CB 0.046 32.513 32.500 -0.056 0.000 0.904 311 K HN 0.406 nan 8.250 nan 0.000 0.454 312 E N 2.952 123.148 120.200 -0.007 0.000 2.463 312 E HA 0.059 4.420 4.350 0.019 0.000 0.248 312 E C -2.338 174.330 176.600 0.113 0.000 1.106 312 E CA -1.462 54.963 56.400 0.042 0.000 0.946 312 E CB 0.151 29.877 29.700 0.043 0.000 0.971 312 E HN 0.070 nan 8.360 nan 0.000 0.478 313 P HA -0.118 nan 4.420 nan 0.000 0.273 313 P C -0.795 176.489 177.300 -0.028 0.000 1.248 313 P CA -0.199 62.949 63.100 0.079 0.000 0.817 313 P CB 0.436 32.118 31.700 -0.030 0.000 0.995 314 V N 0.985 120.850 119.914 -0.081 0.000 2.378 314 V HA 0.206 4.337 4.120 0.019 0.000 0.288 314 V C -0.156 175.783 176.094 -0.259 0.000 1.016 314 V CA -0.508 61.725 62.300 -0.111 0.000 0.840 314 V CB 0.801 32.633 31.823 0.016 0.000 0.994 314 V HN 0.484 nan 8.190 nan 0.000 0.431 315 H N 3.165 122.136 119.070 -0.166 0.000 2.562 315 H HA 0.692 5.259 4.556 0.018 0.000 0.314 315 H C 0.377 175.263 175.328 -0.736 0.000 1.079 315 H CA 0.086 55.906 56.048 -0.379 0.000 1.349 315 H CB 2.021 31.639 29.762 -0.239 0.000 1.432 315 H HN 0.845 nan 8.280 nan 0.000 0.479 316 G N 1.314 109.283 108.800 -1.385 0.000 2.619 316 G HA2 0.457 4.428 3.960 0.019 0.000 0.296 316 G HA3 0.457 4.428 3.960 0.019 0.000 0.296 316 G C -1.223 172.814 174.900 -1.438 0.000 1.334 316 G CA -0.462 43.513 45.100 -1.874 0.000 0.934 316 G HN 0.524 nan 8.290 nan 0.000 0.476 317 V N 0.262 119.833 119.914 -0.572 0.000 2.919 317 V HA 0.728 4.859 4.120 0.019 0.000 0.316 317 V C -0.734 175.379 176.094 0.033 0.000 1.077 317 V CA -0.931 61.192 62.300 -0.295 0.000 0.977 317 V CB 1.507 33.275 31.823 -0.091 0.000 1.039 317 V HN 0.635 nan 8.190 nan 0.000 0.441 318 Y N 2.725 123.191 120.300 0.276 0.000 2.240 318 Y HA 0.277 4.839 4.550 0.020 0.000 0.341 318 Y C 0.007 176.084 175.900 0.295 0.000 1.326 318 Y CA 0.086 58.388 58.100 0.338 0.000 1.569 318 Y CB 0.236 38.847 38.460 0.251 0.000 1.426 318 Y HN 0.657 nan 8.280 nan 0.000 0.587 319 Y N 1.511 122.047 120.300 0.394 0.000 2.359 319 Y HA 0.172 4.733 4.550 0.018 0.000 0.334 319 Y C -0.448 175.529 175.900 0.127 0.000 1.058 319 Y CA -0.775 57.450 58.100 0.210 0.000 1.244 319 Y CB 0.477 39.130 38.460 0.321 0.000 1.187 319 Y HN 0.520 nan 8.280 nan 0.000 0.510 320 D N 8.653 128.750 120.400 -0.505 0.000 2.373 320 D HA 0.283 4.934 4.640 0.019 0.000 0.227 320 D C -2.154 173.562 176.300 -0.973 0.000 1.091 320 D CA -2.757 50.925 54.000 -0.529 0.000 0.840 320 D CB 1.959 42.616 40.800 -0.240 0.000 1.060 320 D HN 0.339 nan 8.370 nan 0.000 0.502 321 P HA -0.138 nan 4.420 nan 0.000 0.219 321 P C 1.359 178.493 177.300 -0.278 0.000 1.146 321 P CA 0.781 63.522 63.100 -0.598 0.000 0.808 321 P CB 0.312 31.882 31.700 -0.217 0.000 0.779 322 S N -1.220 114.340 115.700 -0.233 0.000 2.382 322 S HA -0.081 4.401 4.470 0.019 0.000 0.228 322 S C 0.986 175.517 174.600 -0.115 0.000 1.027 322 S CA 0.974 59.095 58.200 -0.131 0.000 0.991 322 S CB -0.564 62.574 63.200 -0.104 0.000 0.823 322 S HN -0.066 nan 8.310 nan 0.000 0.469 323 K N 2.843 123.153 120.400 -0.150 0.000 2.087 323 K HA 0.268 4.599 4.320 0.019 0.000 0.255 323 K C -0.395 176.146 176.600 -0.099 0.000 0.988 323 K CA -0.677 55.545 56.287 -0.108 0.000 0.915 323 K CB 0.342 32.783 32.500 -0.098 0.000 1.043 323 K HN 0.479 nan 8.250 nan 0.000 0.457 324 D N 0.987 121.332 120.400 -0.090 0.000 2.313 324 D HA 0.146 4.798 4.640 0.019 0.000 0.247 324 D C -0.068 176.127 176.300 -0.176 0.000 1.094 324 D CA -0.438 53.497 54.000 -0.107 0.000 0.925 324 D CB 0.925 41.667 40.800 -0.098 0.000 1.188 324 D HN 0.236 nan 8.370 nan 0.000 0.430 325 L N 1.078 122.163 121.223 -0.231 0.000 2.290 325 L HA 0.238 4.589 4.340 0.019 0.000 0.284 325 L C -0.159 176.443 176.870 -0.447 0.000 1.078 325 L CA -0.708 53.905 54.840 -0.378 0.000 0.815 325 L CB 0.825 42.616 42.059 -0.446 0.000 1.162 325 L HN 0.228 nan 8.230 nan 0.000 0.435 326 I N 3.380 123.591 120.570 -0.598 0.000 2.404 326 I HA 0.497 4.678 4.170 0.019 0.000 0.293 326 I C 0.180 175.884 176.117 -0.688 0.000 0.992 326 I CA -0.520 60.376 61.300 -0.674 0.000 1.149 326 I CB 1.604 39.084 38.000 -0.867 0.000 1.315 326 I HN 0.542 nan 8.210 nan 0.000 0.446 327 A N 5.883 128.390 122.820 -0.521 0.000 2.311 327 A HA 0.640 4.971 4.320 0.019 0.000 0.306 327 A C -0.377 177.163 177.584 -0.073 0.000 1.189 327 A CA -0.553 51.284 52.037 -0.333 0.000 0.791 327 A CB 1.141 19.796 19.000 -0.574 0.000 1.172 327 A HN 0.766 nan 8.150 nan 0.000 0.481 328 E N 2.807 123.050 120.200 0.072 0.000 2.222 328 E HA 0.699 5.060 4.350 0.019 0.000 0.267 328 E C -1.319 175.387 176.600 0.177 0.000 0.884 328 E CA -0.503 55.981 56.400 0.141 0.000 0.764 328 E CB 1.270 31.065 29.700 0.158 0.000 1.169 328 E HN 0.645 nan 8.360 nan 0.000 0.413 329 I N 2.764 123.436 120.570 0.170 0.000 2.846 329 I HA 0.367 4.548 4.170 0.019 0.000 0.307 329 I C -0.535 175.694 176.117 0.187 0.000 1.053 329 I CA -0.944 60.474 61.300 0.198 0.000 1.050 329 I CB 1.921 40.033 38.000 0.187 0.000 1.239 329 I HN 0.478 nan 8.210 nan 0.000 0.439 330 Q N 2.964 122.890 119.800 0.211 0.000 2.418 330 Q HA 0.451 4.803 4.340 0.019 0.000 0.282 330 Q C -1.440 174.614 176.000 0.091 0.000 1.044 330 Q CA -1.123 54.761 55.803 0.135 0.000 0.813 330 Q CB 2.692 31.459 28.738 0.048 0.000 1.428 330 Q HN 0.472 nan 8.270 nan 0.000 0.402 331 K N 1.286 121.620 120.400 -0.110 0.000 2.264 331 K HA 0.096 4.427 4.320 0.019 0.000 0.277 331 K C 0.609 177.020 176.600 -0.314 0.000 1.067 331 K CA -0.016 55.969 56.287 -0.503 0.000 0.900 331 K CB 0.935 33.016 32.500 -0.698 0.000 1.124 331 K HN 0.558 nan 8.250 nan 0.000 0.469 332 Q N 2.348 121.972 119.800 -0.292 0.000 2.230 332 Q HA 0.040 4.391 4.340 0.019 0.000 0.202 332 Q C 0.387 176.279 176.000 -0.181 0.000 0.963 332 Q CA 1.467 57.166 55.803 -0.174 0.000 0.866 332 Q CB 0.410 29.073 28.738 -0.124 0.000 0.931 332 Q HN 0.867 nan 8.270 nan 0.000 0.452 333 G N -1.404 107.232 108.800 -0.275 0.000 2.364 333 G HA2 0.045 4.016 3.960 0.019 0.000 0.286 333 G HA3 0.045 4.016 3.960 0.019 0.000 0.286 333 G C -1.719 173.012 174.900 -0.282 0.000 1.241 333 G CA -0.800 44.174 45.100 -0.209 0.000 0.887 333 G HN 0.007 nan 8.290 nan 0.000 0.484 334 Q N 0.564 120.260 119.800 -0.174 0.000 2.324 334 Q HA 0.428 4.780 4.340 0.019 0.000 0.257 334 Q C 1.158 177.093 176.000 -0.107 0.000 1.080 334 Q CA 1.090 56.807 55.803 -0.143 0.000 0.907 334 Q CB -0.054 28.627 28.738 -0.096 0.000 1.274 334 Q HN 2.007 nan 8.270 nan 0.000 0.434 335 G N 3.312 112.049 108.800 -0.104 0.000 2.175 335 G HA2 -0.277 3.694 3.960 0.019 0.000 0.244 335 G HA3 -0.277 3.694 3.960 0.019 0.000 0.244 335 G C -0.311 174.639 174.900 0.083 0.000 0.982 335 G CA 0.362 45.532 45.100 0.117 0.000 0.641 335 G HN 0.641 nan 8.290 nan 0.000 0.527 336 Q N -0.766 118.892 119.800 -0.237 0.000 2.333 336 Q HA 0.670 5.021 4.340 0.019 0.000 0.265 336 Q C -1.032 174.740 176.000 -0.381 0.000 0.989 336 Q CA -1.120 54.610 55.803 -0.123 0.000 0.842 336 Q CB 1.385 30.068 28.738 -0.092 0.000 1.262 336 Q HN 0.366 nan 8.270 nan 0.000 0.451 337 W N 1.233 122.563 121.300 0.051 0.000 2.844 337 W HA 0.551 5.225 4.660 0.024 0.000 0.340 337 W C -0.610 175.900 176.519 -0.015 0.000 1.093 337 W CA -0.617 56.747 57.345 0.031 0.000 1.212 337 W CB 2.229 31.725 29.460 0.059 0.000 1.422 337 W HN 0.620 nan 8.180 nan 0.000 0.515 338 T N -0.077 114.585 114.554 0.179 0.000 2.861 338 T HA 0.754 5.115 4.350 0.019 0.000 0.287 338 T C -1.245 173.497 174.700 0.070 0.000 1.003 338 T CA -0.710 61.395 62.100 0.009 0.000 0.977 338 T CB 1.423 70.262 68.868 -0.048 0.000 0.996 338 T HN 0.458 nan 8.240 nan 0.000 0.448 339 Y N 0.406 120.664 120.300 -0.070 0.000 2.609 339 Y HA 0.803 5.363 4.550 0.017 0.000 0.342 339 Y C -1.250 174.622 175.900 -0.047 0.000 1.058 339 Y CA -1.306 56.764 58.100 -0.049 0.000 1.055 339 Y CB 1.822 40.227 38.460 -0.092 0.000 1.292 339 Y HN 0.816 nan 8.280 nan 0.000 0.476 340 Q N 2.968 122.890 119.800 0.203 0.000 2.295 340 Q HA 0.515 4.866 4.340 0.019 0.000 0.268 340 Q C -1.970 174.173 176.000 0.239 0.000 1.010 340 Q CA -0.602 55.285 55.803 0.140 0.000 0.856 340 Q CB 2.427 31.196 28.738 0.052 0.000 1.349 340 Q HN 0.950 nan 8.270 nan 0.000 0.412 341 I N 3.254 123.950 120.570 0.209 0.000 2.460 341 I HA 0.703 4.884 4.170 0.019 0.000 0.298 341 I C -0.697 175.460 176.117 0.065 0.000 0.989 341 I CA -1.034 60.278 61.300 0.021 0.000 1.173 341 I CB 1.182 39.195 38.000 0.022 0.000 1.338 341 I HN 0.777 nan 8.210 nan 0.000 0.456 342 Y N 2.262 122.505 120.300 -0.094 0.000 2.741 342 Y HA 0.380 4.941 4.550 0.017 0.000 0.339 342 Y C -0.582 175.256 175.900 -0.103 0.000 1.226 342 Y CA -0.948 57.112 58.100 -0.066 0.000 1.072 342 Y CB 0.909 39.347 38.460 -0.036 0.000 1.331 342 Y HN 0.477 nan 8.280 nan 0.000 0.453 343 Q N -0.342 119.520 119.800 0.104 0.000 2.477 343 Q HA 0.255 4.607 4.340 0.019 0.000 0.252 343 Q C -0.685 175.434 176.000 0.200 0.000 0.869 343 Q CA 0.131 55.941 55.803 0.011 0.000 0.969 343 Q CB 0.965 29.680 28.738 -0.039 0.000 1.144 343 Q HN 0.564 nan 8.270 nan 0.000 0.577 344 E N 2.677 123.033 120.200 0.260 0.000 2.133 344 E HA 0.252 4.613 4.350 0.019 0.000 0.274 344 E C -2.521 174.196 176.600 0.195 0.000 0.930 344 E CA -2.278 54.234 56.400 0.187 0.000 0.770 344 E CB 1.384 31.137 29.700 0.089 0.000 1.104 344 E HN 0.076 nan 8.360 nan 0.000 0.403 345 P HA -0.127 nan 4.420 nan 0.000 0.261 345 P C -0.058 177.342 177.300 0.167 0.000 1.165 345 P CA 0.468 63.481 63.100 -0.145 0.000 0.759 345 P CB 0.182 31.973 31.700 0.151 0.000 0.772 346 F N -0.121 119.533 119.950 -0.494 0.000 2.498 346 F HA -0.229 4.308 4.527 0.016 0.000 0.563 346 F C 0.878 176.588 175.800 -0.150 0.000 0.514 346 F CA 1.368 59.211 58.000 -0.262 0.000 1.189 346 F CB -1.981 36.914 39.000 -0.175 0.000 1.924 346 F HN 0.293 nan 8.300 nan 0.000 0.261 347 K N 1.967 122.397 120.400 0.051 0.000 2.155 347 K HA 0.226 4.557 4.320 0.019 0.000 0.240 347 K C -0.157 176.508 176.600 0.109 0.000 1.193 347 K CA -0.072 56.248 56.287 0.055 0.000 1.104 347 K CB -0.328 32.208 32.500 0.060 0.000 1.558 347 K HN 0.080 nan 8.250 nan 0.000 0.313 348 N N 1.973 120.731 118.700 0.095 0.000 2.468 348 N HA 0.000 4.751 4.740 0.019 0.000 0.265 348 N C 0.785 176.485 175.510 0.317 0.000 1.199 348 N CA 0.169 53.340 53.050 0.201 0.000 0.928 348 N CB 0.659 39.244 38.487 0.164 0.000 1.059 348 N HN 0.339 nan 8.380 nan 0.000 0.467 349 L N 1.673 123.091 121.223 0.325 0.000 2.071 349 L HA 0.092 4.444 4.340 0.019 0.000 0.201 349 L C 0.986 178.118 176.870 0.436 0.000 1.076 349 L CA 0.952 56.030 54.840 0.396 0.000 0.755 349 L CB 0.050 42.253 42.059 0.240 0.000 0.915 349 L HN 0.482 nan 8.230 nan 0.000 0.445 350 K N -0.789 119.799 120.400 0.314 0.000 2.532 350 K HA 0.363 4.695 4.320 0.019 0.000 0.265 350 K C -1.215 175.466 176.600 0.135 0.000 0.948 350 K CA -0.484 55.924 56.287 0.202 0.000 0.842 350 K CB 2.193 34.790 32.500 0.161 0.000 1.392 350 K HN 0.055 nan 8.250 nan 0.000 0.436 351 T N -1.058 113.485 114.554 -0.018 0.000 2.883 351 T HA 0.895 5.256 4.350 0.019 0.000 0.296 351 T C -0.198 174.149 174.700 -0.588 0.000 1.117 351 T CA -0.638 61.311 62.100 -0.252 0.000 1.006 351 T CB 1.959 70.729 68.868 -0.164 0.000 1.191 351 T HN 0.747 nan 8.240 nan 0.000 0.508 352 G N 0.024 108.156 108.800 -1.113 0.000 2.550 352 G HA2 0.607 4.579 3.960 0.019 0.000 0.293 352 G HA3 0.607 4.579 3.960 0.019 0.000 0.293 352 G C -2.152 172.236 174.900 -0.852 0.000 1.402 352 G CA -0.970 43.475 45.100 -1.092 0.000 0.784 352 G HN 0.807 nan 8.290 nan 0.000 0.482 353 K N -0.238 119.889 120.400 -0.455 0.000 2.523 353 K HA 0.589 4.921 4.320 0.019 0.000 0.257 353 K C -1.899 174.743 176.600 0.070 0.000 0.932 353 K CA -0.827 55.355 56.287 -0.175 0.000 0.812 353 K CB 2.121 34.572 32.500 -0.081 0.000 1.326 353 K HN 0.611 nan 8.250 nan 0.000 0.433 354 Y N 0.767 121.175 120.300 0.179 0.000 2.391 354 Y HA 0.536 5.097 4.550 0.020 0.000 0.341 354 Y C -0.120 175.893 175.900 0.189 0.000 0.965 354 Y CA -1.363 56.840 58.100 0.172 0.000 1.067 354 Y CB 2.518 41.084 38.460 0.177 0.000 1.199 354 Y HN 0.689 nan 8.280 nan 0.000 0.450 355 A N 4.686 127.677 122.820 0.286 0.000 3.165 355 A HA 0.388 4.720 4.320 0.019 0.000 0.331 355 A C -0.243 177.433 177.584 0.153 0.000 1.034 355 A CA -0.685 51.467 52.037 0.192 0.000 0.906 355 A CB -0.120 18.950 19.000 0.116 0.000 1.054 355 A HN 0.851 nan 8.150 nan 0.000 0.484 356 R N 0.634 121.250 120.500 0.194 0.000 2.640 356 R HA 0.149 4.501 4.340 0.019 0.000 0.270 356 R C 0.808 177.167 176.300 0.099 0.000 1.024 356 R CA 0.276 56.451 56.100 0.126 0.000 1.085 356 R CB 0.483 30.866 30.300 0.138 0.000 0.963 356 R HN 0.816 nan 8.270 nan 0.000 0.426 357 M N 1.942 121.581 119.600 0.065 0.000 2.121 357 M HA 0.227 4.718 4.480 0.019 0.000 0.190 357 M C -0.133 176.199 176.300 0.053 0.000 1.031 357 M CA 0.645 55.975 55.300 0.051 0.000 1.551 357 M CB 0.582 33.205 32.600 0.038 0.000 1.030 357 M HN 0.452 nan 8.290 nan 0.000 0.767 358 R N -1.017 119.510 120.500 0.045 0.000 2.707 358 R HA 0.602 4.953 4.340 0.019 0.000 0.272 358 R C -0.977 175.356 176.300 0.056 0.000 1.011 358 R CA -0.746 55.382 56.100 0.047 0.000 0.893 358 R CB 1.970 32.288 30.300 0.030 0.000 1.233 358 R HN 0.858 nan 8.270 nan 0.000 0.464 359 G N -0.522 108.322 108.800 0.074 0.000 3.176 359 G HA2 0.481 4.452 3.960 0.019 0.000 0.272 359 G HA3 0.481 4.452 3.960 0.019 0.000 0.272 359 G C 0.162 175.129 174.900 0.112 0.000 1.349 359 G CA -0.158 44.998 45.100 0.093 0.000 0.953 359 G HN 0.536 nan 8.290 nan 0.000 0.559 360 A N -0.790 122.111 122.820 0.134 0.000 2.285 360 A HA 0.181 4.513 4.320 0.019 0.000 0.214 360 A C 0.890 178.597 177.584 0.206 0.000 1.188 360 A CA 2.033 54.164 52.037 0.157 0.000 0.707 360 A CB -0.801 18.301 19.000 0.170 0.000 0.771 360 A HN 1.350 nan 8.150 nan 0.000 0.488 361 H N -1.751 117.367 119.070 0.080 0.000 3.069 361 H HA 0.340 4.908 4.556 0.021 0.000 0.294 361 H C -1.754 173.657 175.328 0.138 0.000 1.144 361 H CA 0.372 56.481 56.048 0.100 0.000 1.579 361 H CB 0.189 30.008 29.762 0.094 0.000 2.174 361 H HN 0.075 nan 8.280 nan 0.000 0.456 362 T N 3.859 118.164 114.554 -0.414 0.000 2.830 362 T HA 0.391 4.752 4.350 0.019 0.000 0.322 362 T C -0.973 173.569 174.700 -0.264 0.000 1.501 362 T CA -1.010 60.944 62.100 -0.244 0.000 1.036 362 T CB 1.671 70.527 68.868 -0.019 0.000 1.379 362 T HN 0.816 nan 8.240 nan 0.000 0.493 363 N N -0.976 117.642 118.700 -0.136 0.000 2.331 363 N HA 0.431 5.182 4.740 0.019 0.000 0.280 363 N C -0.148 175.335 175.510 -0.045 0.000 1.155 363 N CA -0.798 52.206 53.050 -0.077 0.000 0.822 363 N CB 1.144 39.589 38.487 -0.071 0.000 1.619 363 N HN 0.316 nan 8.380 nan 0.000 0.476 364 D N 0.572 121.014 120.400 0.069 0.000 2.157 364 D HA -0.177 4.474 4.640 0.019 0.000 0.191 364 D C 1.625 177.919 176.300 -0.009 0.000 1.004 364 D CA 1.348 55.458 54.000 0.184 0.000 0.854 364 D CB -0.143 40.820 40.800 0.273 0.000 0.936 364 D HN 0.386 nan 8.370 nan 0.000 0.446 365 V N 0.754 120.511 119.914 -0.262 0.000 2.252 365 V HA -0.278 3.853 4.120 0.019 0.000 0.249 365 V C 2.501 178.184 176.094 -0.684 0.000 1.056 365 V CA 1.961 63.917 62.300 -0.574 0.000 1.022 365 V CB -0.402 30.760 31.823 -1.102 0.000 0.641 365 V HN 0.220 nan 8.190 nan 0.000 0.445 366 K N -0.724 119.268 120.400 -0.680 0.000 2.026 366 K HA -0.233 4.098 4.320 0.019 0.000 0.208 366 K C 2.288 178.710 176.600 -0.297 0.000 1.048 366 K CA 1.769 57.787 56.287 -0.449 0.000 0.929 366 K CB -0.165 32.235 32.500 -0.167 0.000 0.713 366 K HN 0.522 nan 8.250 nan 0.000 0.439 367 Q N 0.764 120.434 119.800 -0.217 0.000 2.030 367 Q HA -0.213 4.138 4.340 0.019 0.000 0.204 367 Q C 2.243 177.881 176.000 -0.603 0.000 0.986 367 Q CA 1.573 57.237 55.803 -0.232 0.000 0.843 367 Q CB -0.296 28.478 28.738 0.061 0.000 0.904 367 Q HN 0.415 nan 8.270 nan 0.000 0.420 368 L N 0.716 121.473 121.223 -0.776 0.000 1.991 368 L HA -0.310 4.041 4.340 0.019 0.000 0.221 368 L C 2.187 178.598 176.870 -0.764 0.000 1.079 368 L CA 2.164 56.356 54.840 -1.081 0.000 0.778 368 L CB -0.899 40.763 42.059 -0.662 0.000 0.893 368 L HN 0.348 nan 8.230 nan 0.000 0.437 369 T N -0.019 114.200 114.554 -0.559 0.000 2.649 369 T HA -0.277 4.085 4.350 0.019 0.000 0.268 369 T C 1.576 176.035 174.700 -0.401 0.000 1.036 369 T CA 2.132 63.964 62.100 -0.447 0.000 1.157 369 T CB -0.325 68.399 68.868 -0.239 0.000 0.861 369 T HN 0.535 nan 8.240 nan 0.000 0.445 370 E N 0.862 120.853 120.200 -0.349 0.000 2.150 370 E HA -0.025 4.336 4.350 0.019 0.000 0.193 370 E C 2.569 178.993 176.600 -0.293 0.000 0.985 370 E CA 0.866 57.104 56.400 -0.271 0.000 0.814 370 E CB -0.216 29.361 29.700 -0.205 0.000 0.752 370 E HN 0.541 nan 8.360 nan 0.000 0.466 371 A N 1.371 123.957 122.820 -0.390 0.000 1.873 371 A HA -0.122 4.209 4.320 0.019 0.000 0.215 371 A C 2.577 180.007 177.584 -0.257 0.000 1.186 371 A CA 1.060 52.961 52.037 -0.227 0.000 0.616 371 A CB -0.726 18.045 19.000 -0.381 0.000 0.823 371 A HN 0.103 nan 8.150 nan 0.000 0.442 372 V N 1.148 120.781 119.914 -0.468 0.000 2.282 372 V HA -0.382 3.749 4.120 0.019 0.000 0.249 372 V C 2.891 178.726 176.094 -0.432 0.000 1.057 372 V CA 2.632 64.538 62.300 -0.656 0.000 1.032 372 V CB -1.147 30.102 31.823 -0.957 0.000 0.645 372 V HN 0.908 nan 8.190 nan 0.000 0.447 373 Q N 1.191 120.797 119.800 -0.324 0.000 2.084 373 Q HA -0.219 4.133 4.340 0.019 0.000 0.202 373 Q C 1.970 177.896 176.000 -0.123 0.000 0.978 373 Q CA 2.050 57.738 55.803 -0.192 0.000 0.844 373 Q CB -0.566 28.080 28.738 -0.152 0.000 0.898 373 Q HN 0.582 nan 8.270 nan 0.000 0.426 374 K N 0.541 120.863 120.400 -0.129 0.000 1.991 374 K HA -0.101 4.231 4.320 0.019 0.000 0.212 374 K C 2.267 178.848 176.600 -0.031 0.000 1.049 374 K CA 1.822 58.054 56.287 -0.091 0.000 0.932 374 K CB -0.470 31.940 32.500 -0.149 0.000 0.717 374 K HN 0.239 nan 8.250 nan 0.000 0.441 375 I N 1.407 121.952 120.570 -0.041 0.000 2.087 375 I HA -0.366 3.815 4.170 0.019 0.000 0.240 375 I C 2.356 178.481 176.117 0.014 0.000 1.054 375 I CA 1.645 62.875 61.300 -0.117 0.000 1.311 375 I CB -0.888 37.025 38.000 -0.145 0.000 1.024 375 I HN 0.300 nan 8.210 nan 0.000 0.402 376 T N 0.298 114.912 114.554 0.100 0.000 2.536 376 T HA -0.272 4.089 4.350 0.019 0.000 0.263 376 T C 1.854 176.579 174.700 0.042 0.000 1.115 376 T CA 2.583 64.760 62.100 0.128 0.000 1.180 376 T CB -0.744 68.174 68.868 0.083 0.000 0.864 376 T HN 0.402 nan 8.240 nan 0.000 0.419 377 T N 1.412 115.968 114.554 0.003 0.000 2.592 377 T HA -0.224 4.137 4.350 0.019 0.000 0.267 377 T C 1.877 176.550 174.700 -0.045 0.000 1.060 377 T CA 1.944 64.033 62.100 -0.018 0.000 1.167 377 T CB -0.560 68.287 68.868 -0.034 0.000 0.863 377 T HN 0.540 nan 8.240 nan 0.000 0.431 378 E N 0.358 120.525 120.200 -0.055 0.000 2.086 378 E HA -0.209 4.153 4.350 0.019 0.000 0.205 378 E C 2.430 178.929 176.600 -0.169 0.000 1.027 378 E CA 1.692 58.031 56.400 -0.102 0.000 0.830 378 E CB -0.126 29.531 29.700 -0.072 0.000 0.751 378 E HN 0.422 nan 8.360 nan 0.000 0.456 379 S N 0.201 115.859 115.700 -0.069 0.000 2.351 379 S HA -0.204 4.278 4.470 0.019 0.000 0.220 379 S C 1.935 176.510 174.600 -0.041 0.000 1.035 379 S CA 1.360 59.574 58.200 0.023 0.000 1.031 379 S CB -0.360 62.959 63.200 0.198 0.000 0.928 379 S HN 0.199 nan 8.310 nan 0.000 0.433 380 I N 1.665 122.230 120.570 -0.007 0.000 2.143 380 I HA -0.210 3.971 4.170 0.019 0.000 0.245 380 I C 2.264 178.333 176.117 -0.080 0.000 1.068 380 I CA 1.104 62.397 61.300 -0.013 0.000 1.326 380 I CB -0.914 37.087 38.000 0.000 0.000 1.028 380 I HN 0.104 nan 8.210 nan 0.000 0.412 381 V N 0.293 120.131 119.914 -0.126 0.000 2.392 381 V HA -0.269 3.863 4.120 0.019 0.000 0.249 381 V C 2.179 178.110 176.094 -0.271 0.000 1.059 381 V CA 2.074 64.278 62.300 -0.160 0.000 1.051 381 V CB -0.473 31.259 31.823 -0.151 0.000 0.658 381 V HN 0.387 nan 8.190 nan 0.000 0.455 382 I N -2.360 117.918 120.570 -0.486 0.000 2.628 382 I HA -0.037 4.144 4.170 0.019 0.000 0.255 382 I C 1.943 177.556 176.117 -0.839 0.000 1.119 382 I CA 0.931 61.738 61.300 -0.821 0.000 1.448 382 I CB -0.117 36.971 38.000 -1.519 0.000 1.133 382 I HN 0.353 nan 8.210 nan 0.000 0.438 383 W N 0.612 121.765 121.300 -0.246 0.000 2.998 383 W HA 0.382 5.053 4.660 0.018 0.000 0.336 383 W C 1.538 177.952 176.519 -0.176 0.000 1.112 383 W CA 0.581 57.717 57.345 -0.348 0.000 1.682 383 W CB -0.242 28.872 29.460 -0.577 0.000 1.065 383 W HN 0.328 nan 8.180 nan 0.000 0.570 384 G N 1.707 110.528 108.800 0.036 0.000 2.189 384 G HA2 -0.322 3.650 3.960 0.019 0.000 0.267 384 G HA3 -0.322 3.650 3.960 0.019 0.000 0.267 384 G C 0.307 175.251 174.900 0.073 0.000 0.975 384 G CA 0.861 45.988 45.100 0.045 0.000 0.644 384 G HN 0.270 nan 8.290 nan 0.000 0.537 385 K N -0.436 120.027 120.400 0.106 0.000 2.395 385 K HA 0.710 5.041 4.320 0.019 0.000 0.245 385 K C -0.114 176.531 176.600 0.074 0.000 1.017 385 K CA -0.178 56.157 56.287 0.081 0.000 0.852 385 K CB 1.839 34.380 32.500 0.068 0.000 1.311 385 K HN 0.275 nan 8.250 nan 0.000 0.452 386 T N -0.538 114.036 114.554 0.033 0.000 2.829 386 T HA 0.487 4.849 4.350 0.019 0.000 0.280 386 T C -2.410 172.215 174.700 -0.124 0.000 0.999 386 T CA -1.963 60.141 62.100 0.006 0.000 0.983 386 T CB 1.360 70.272 68.868 0.074 0.000 0.968 386 T HN 0.292 nan 8.240 nan 0.000 0.446 387 P HA 0.293 nan 4.420 nan 0.000 0.272 387 P C -0.854 176.059 177.300 -0.645 0.000 1.240 387 P CA -0.614 62.162 63.100 -0.540 0.000 0.791 387 P CB 0.626 31.887 31.700 -0.731 0.000 0.978 388 K N 1.335 121.442 120.400 -0.488 0.000 2.205 388 K HA 0.395 4.727 4.320 0.019 0.000 0.279 388 K C -0.073 176.273 176.600 -0.425 0.000 1.027 388 K CA -0.229 55.880 56.287 -0.296 0.000 0.932 388 K CB 0.117 32.506 32.500 -0.185 0.000 1.032 388 K HN 0.372 nan 8.250 nan 0.000 0.466 389 F N 1.294 121.210 119.950 -0.056 0.000 2.425 389 F HA 0.310 4.847 4.527 0.016 0.000 0.331 389 F C 0.879 176.705 175.800 0.044 0.000 1.085 389 F CA -0.641 57.338 58.000 -0.035 0.000 1.028 389 F CB 1.236 40.195 39.000 -0.069 0.000 1.177 389 F HN 0.010 nan 8.300 nan 0.000 0.487 390 K N 4.518 125.051 120.400 0.222 0.000 2.527 390 K HA 0.468 4.799 4.320 0.019 0.000 0.240 390 K C -1.208 175.514 176.600 0.203 0.000 0.989 390 K CA -0.170 56.227 56.287 0.184 0.000 0.985 390 K CB 1.177 33.737 32.500 0.101 0.000 1.221 390 K HN 0.561 nan 8.250 nan 0.000 0.458 391 L N 3.915 125.300 121.223 0.270 0.000 2.334 391 L HA 0.465 4.816 4.340 0.019 0.000 0.276 391 L C -1.640 175.380 176.870 0.249 0.000 1.014 391 L CA -2.067 52.862 54.840 0.148 0.000 0.815 391 L CB 1.961 43.932 42.059 -0.146 0.000 1.268 391 L HN 0.203 nan 8.230 nan 0.000 0.428 392 P HA 0.104 nan 4.420 nan 0.000 0.246 392 P C -0.378 177.101 177.300 0.298 0.000 1.686 392 P CA 0.572 63.838 63.100 0.277 0.000 0.867 392 P CB 0.214 32.028 31.700 0.189 0.000 1.733 393 I N -0.605 120.143 120.570 0.296 0.000 2.689 393 I HA 0.348 4.529 4.170 0.019 0.000 0.299 393 I C -0.637 175.521 176.117 0.069 0.000 1.059 393 I CA -1.398 59.967 61.300 0.108 0.000 1.055 393 I CB 2.978 40.941 38.000 -0.061 0.000 1.243 393 I HN -0.224 nan 8.210 nan 0.000 0.425 394 Q N 4.567 124.244 119.800 -0.204 0.000 2.261 394 Q HA 0.201 4.552 4.340 0.019 0.000 0.252 394 Q C 0.680 176.714 176.000 0.057 0.000 0.915 394 Q CA -0.429 55.109 55.803 -0.442 0.000 0.915 394 Q CB 1.440 29.883 28.738 -0.491 0.000 1.204 394 Q HN 0.448 nan 8.270 nan 0.000 0.421 395 K N 2.401 122.881 120.400 0.134 0.000 2.127 395 K HA -0.249 4.082 4.320 0.019 0.000 0.208 395 K C 1.196 177.975 176.600 0.298 0.000 1.047 395 K CA 1.765 58.238 56.287 0.311 0.000 0.927 395 K CB 0.201 32.760 32.500 0.099 0.000 0.716 395 K HN 0.605 nan 8.250 nan 0.000 0.450 396 E N -0.309 119.972 120.200 0.136 0.000 2.072 396 E HA -0.097 4.265 4.350 0.019 0.000 0.191 396 E C 2.092 178.772 176.600 0.133 0.000 0.985 396 E CA 1.488 57.954 56.400 0.110 0.000 0.801 396 E CB -0.544 29.177 29.700 0.034 0.000 0.750 396 E HN 0.231 nan 8.360 nan 0.000 0.452 397 T N 0.865 115.488 114.554 0.114 0.000 2.607 397 T HA -0.216 4.145 4.350 0.019 0.000 0.267 397 T C 1.323 176.154 174.700 0.218 0.000 1.049 397 T CA 1.439 63.603 62.100 0.107 0.000 1.162 397 T CB -0.534 68.361 68.868 0.045 0.000 0.863 397 T HN 0.408 nan 8.240 nan 0.000 0.424 398 W N 1.988 123.388 121.300 0.167 0.000 2.332 398 W HA -0.220 4.449 4.660 0.015 0.000 0.321 398 W C 2.279 179.082 176.519 0.473 0.000 1.219 398 W CA 1.866 59.383 57.345 0.287 0.000 1.277 398 W CB -0.520 29.119 29.460 0.298 0.000 1.161 398 W HN 0.264 nan 8.180 nan 0.000 0.476 399 E N 0.165 120.628 120.200 0.438 0.000 2.086 399 E HA -0.293 4.069 4.350 0.019 0.000 0.200 399 E C 2.260 178.810 176.600 -0.084 0.000 1.012 399 E CA 3.471 60.040 56.400 0.282 0.000 0.812 399 E CB -0.694 29.181 29.700 0.290 0.000 0.743 399 E HN 0.332 nan 8.360 nan 0.000 0.453 400 T N -2.746 111.796 114.554 -0.019 0.000 2.995 400 T HA -0.135 4.226 4.350 0.019 0.000 0.269 400 T C 1.688 176.314 174.700 -0.123 0.000 1.091 400 T CA 0.958 63.003 62.100 -0.091 0.000 1.128 400 T CB -0.513 68.345 68.868 -0.018 0.000 0.891 400 T HN 0.422 nan 8.240 nan 0.000 0.492 401 W N 1.830 122.972 121.300 -0.264 0.000 2.463 401 W HA 0.123 4.797 4.660 0.024 0.000 0.316 401 W C 2.310 178.627 176.519 -0.338 0.000 1.170 401 W CA 1.066 58.244 57.345 -0.278 0.000 1.355 401 W CB -0.623 28.657 29.460 -0.300 0.000 1.159 401 W HN 0.383 nan 8.180 nan 0.000 0.487 402 W N 1.829 122.680 121.300 -0.748 0.000 2.424 402 W HA -0.096 4.574 4.660 0.016 0.000 0.264 402 W C 1.153 177.346 176.519 -0.545 0.000 1.229 402 W CA 1.791 58.573 57.345 -0.939 0.000 1.208 402 W CB -1.757 27.170 29.460 -0.889 0.000 1.127 402 W HN 0.098 nan 8.180 nan 0.000 0.588 403 T N -1.725 112.113 114.554 -1.194 0.000 3.317 403 T HA 0.110 4.471 4.350 0.019 0.000 0.250 403 T C 1.037 175.377 174.700 -0.600 0.000 1.106 403 T CA 0.968 62.394 62.100 -1.123 0.000 0.986 403 T CB -0.029 68.274 68.868 -0.942 0.000 1.010 403 T HN 0.445 nan 8.240 nan 0.000 0.560 404 E N -1.032 118.851 120.200 -0.529 0.000 2.617 404 E HA 0.183 4.544 4.350 0.019 0.000 0.208 404 E C -0.552 175.858 176.600 -0.317 0.000 0.888 404 E CA -0.553 55.635 56.400 -0.354 0.000 1.485 404 E CB 0.399 29.931 29.700 -0.280 0.000 1.482 404 E HN 0.442 nan 8.360 nan 0.000 0.813 405 Y N 1.927 121.810 120.300 -0.696 0.000 2.597 405 Y HA -0.133 4.430 4.550 0.020 0.000 0.336 405 Y C 1.190 176.847 175.900 -0.405 0.000 1.216 405 Y CA 0.655 58.352 58.100 -0.671 0.000 1.463 405 Y CB 0.454 38.204 38.460 -1.182 0.000 1.303 405 Y HN 0.240 nan 8.280 nan 0.000 0.576 406 W N 3.743 124.693 121.300 -0.583 0.000 2.519 406 W HA 0.012 4.684 4.660 0.019 0.000 0.266 406 W C -0.213 176.159 176.519 -0.244 0.000 1.253 406 W CA 0.321 57.436 57.345 -0.384 0.000 1.274 406 W CB -0.318 28.890 29.460 -0.420 0.000 1.114 406 W HN 0.525 nan 8.180 nan 0.000 0.596 407 Q N 1.420 120.338 119.800 -1.470 0.000 2.214 407 Q HA 0.517 4.868 4.340 0.019 0.000 0.251 407 Q C -0.255 175.561 176.000 -0.306 0.000 0.936 407 Q CA -0.451 54.676 55.803 -1.127 0.000 0.894 407 Q CB 1.893 29.626 28.738 -1.675 0.000 1.252 407 Q HN 0.033 nan 8.270 nan 0.000 0.448 408 A N 2.274 124.995 122.820 -0.164 0.000 2.488 408 A HA 0.403 4.734 4.320 0.019 0.000 0.249 408 A C -0.192 177.413 177.584 0.035 0.000 1.083 408 A CA 0.353 52.382 52.037 -0.013 0.000 0.768 408 A CB 0.674 19.677 19.000 0.004 0.000 1.017 408 A HN 0.642 nan 8.150 nan 0.000 0.496 409 T N 1.493 116.115 114.554 0.113 0.000 2.889 409 T HA 0.555 4.917 4.350 0.019 0.000 0.315 409 T C -1.873 172.994 174.700 0.280 0.000 1.291 409 T CA -0.250 61.962 62.100 0.187 0.000 1.028 409 T CB 0.781 69.787 68.868 0.231 0.000 1.235 409 T HN 1.114 nan 8.240 nan 0.000 0.491 410 W N 4.229 125.550 121.300 0.036 0.000 3.146 410 W HA 0.762 5.435 4.660 0.022 0.000 0.319 410 W C -2.573 173.839 176.519 -0.177 0.000 1.258 410 W CA -0.928 56.382 57.345 -0.057 0.000 1.189 410 W CB 1.032 30.422 29.460 -0.117 0.000 1.412 410 W HN 0.673 nan 8.180 nan 0.000 0.567 411 I N 4.922 124.730 120.570 -1.269 0.000 2.534 411 I HA 0.282 4.463 4.170 0.019 0.000 0.288 411 I C -2.048 173.012 176.117 -1.762 0.000 1.077 411 I CA -2.077 58.365 61.300 -1.430 0.000 1.051 411 I CB 2.183 39.321 38.000 -1.437 0.000 1.234 411 I HN 0.093 nan 8.210 nan 0.000 0.425 412 P HA -0.054 nan 4.420 nan 0.000 0.273 412 P C -0.409 176.750 177.300 -0.236 0.000 1.258 412 P CA -0.310 62.245 63.100 -0.909 0.000 0.802 412 P CB 0.407 31.915 31.700 -0.320 0.000 1.040 413 E N 1.201 121.397 120.200 -0.006 0.000 2.729 413 E HA -0.050 4.311 4.350 0.019 0.000 0.246 413 E C -0.746 175.927 176.600 0.122 0.000 0.984 413 E CA 0.125 56.540 56.400 0.026 0.000 0.951 413 E CB 0.015 29.730 29.700 0.024 0.000 0.914 413 E HN 0.326 nan 8.360 nan 0.000 0.509 414 W N 3.602 124.838 121.300 -0.107 0.000 3.032 414 W HA 0.647 5.315 4.660 0.013 0.000 0.341 414 W C -1.351 175.141 176.519 -0.046 0.000 1.202 414 W CA -1.111 56.195 57.345 -0.065 0.000 1.132 414 W CB 0.745 30.093 29.460 -0.186 0.000 1.465 414 W HN 0.520 nan 8.180 nan 0.000 0.576 415 E N 1.362 121.617 120.200 0.090 0.000 2.308 415 E HA 0.346 4.707 4.350 0.019 0.000 0.275 415 E C -1.735 175.017 176.600 0.253 0.000 0.890 415 E CA -0.786 55.558 56.400 -0.093 0.000 0.754 415 E CB 2.619 32.287 29.700 -0.052 0.000 1.207 415 E HN 0.271 nan 8.360 nan 0.000 0.426 416 F N 4.400 124.373 119.950 0.038 0.000 2.506 416 F HA 0.357 4.885 4.527 0.002 0.000 0.351 416 F C -0.909 174.969 175.800 0.130 0.000 1.136 416 F CA -0.093 58.036 58.000 0.215 0.000 1.298 416 F CB 1.109 40.198 39.000 0.149 0.000 1.145 416 F HN 0.136 nan 8.300 nan 0.000 0.593 417 V N 7.592 127.234 119.914 -0.452 0.000 2.532 417 V HA 0.258 4.390 4.120 0.019 0.000 0.294 417 V C -0.714 174.945 176.094 -0.724 0.000 1.036 417 V CA -0.882 61.074 62.300 -0.574 0.000 0.876 417 V CB 1.104 32.843 31.823 -0.140 0.000 1.012 417 V HN 0.856 nan 8.190 nan 0.000 0.432 418 N N 3.194 121.323 118.700 -0.952 0.000 3.117 418 N HA -0.032 4.719 4.740 0.019 0.000 0.323 418 N C 0.173 175.619 175.510 -0.106 0.000 1.245 418 N CA 0.323 53.148 53.050 -0.373 0.000 1.191 418 N CB 0.530 38.896 38.487 -0.202 0.000 1.451 418 N HN 0.631 nan 8.380 nan 0.000 0.555 419 T N 0.945 115.465 114.554 -0.056 0.000 3.281 419 T HA 0.298 4.659 4.350 0.019 0.000 0.359 419 T C -2.456 172.262 174.700 0.030 0.000 1.459 419 T CA -1.917 60.176 62.100 -0.012 0.000 1.114 419 T CB 0.119 68.978 68.868 -0.014 0.000 1.162 419 T HN 0.152 nan 8.240 nan 0.000 0.665 420 P HA 0.139 nan 4.420 nan 0.000 0.269 420 P C -2.409 174.901 177.300 0.016 0.000 1.205 420 P CA -0.842 62.281 63.100 0.038 0.000 0.780 420 P CB -0.038 31.681 31.700 0.032 0.000 0.858 421 P HA 0.180 nan 4.420 nan 0.000 0.280 421 P C -0.805 176.508 177.300 0.021 0.000 1.244 421 P CA 0.065 63.170 63.100 0.007 0.000 0.784 421 P CB 0.670 32.366 31.700 -0.006 0.000 0.913 422 L N 2.971 124.214 121.223 0.033 0.000 2.350 422 L HA 0.294 4.646 4.340 0.019 0.000 0.275 422 L C 1.072 177.938 176.870 -0.007 0.000 1.099 422 L CA -1.156 53.720 54.840 0.060 0.000 0.808 422 L CB 1.288 43.406 42.059 0.097 0.000 1.149 422 L HN 0.250 nan 8.230 nan 0.000 0.442 423 V N 2.111 122.044 119.914 0.032 0.000 2.555 423 V HA 0.429 4.561 4.120 0.019 0.000 0.286 423 V C -0.229 175.804 176.094 -0.102 0.000 1.044 423 V CA -0.165 62.140 62.300 0.008 0.000 1.026 423 V CB 0.867 32.768 31.823 0.130 0.000 0.981 423 V HN 0.935 nan 8.190 nan 0.000 0.480 424 K N 4.955 125.211 120.400 -0.239 0.000 2.522 424 K HA 0.690 5.021 4.320 0.019 0.000 0.275 424 K C -1.403 174.956 176.600 -0.402 0.000 1.006 424 K CA -1.071 55.026 56.287 -0.317 0.000 0.890 424 K CB 1.808 34.072 32.500 -0.393 0.000 1.475 424 K HN 0.593 nan 8.250 nan 0.000 0.441 425 L N 2.272 123.328 121.223 -0.279 0.000 2.278 425 L HA 0.246 4.597 4.340 0.019 0.000 0.287 425 L C -0.053 176.697 176.870 -0.199 0.000 1.072 425 L CA -0.534 54.194 54.840 -0.186 0.000 0.819 425 L CB 0.216 42.220 42.059 -0.092 0.000 1.176 425 L HN 0.696 nan 8.230 nan 0.000 0.435 426 W N 3.597 124.847 121.300 -0.084 0.000 2.825 426 W HA 0.005 4.678 4.660 0.022 0.000 0.243 426 W C 0.233 176.859 176.519 0.179 0.000 1.293 426 W CA -0.017 57.357 57.345 0.049 0.000 1.403 426 W CB -0.365 29.166 29.460 0.119 0.000 1.134 426 W HN 0.529 nan 8.180 nan 0.000 0.666 427 Y N -3.462 116.963 120.300 0.208 0.000 2.889 427 Y HA 0.483 5.043 4.550 0.018 0.000 0.379 427 Y C -1.308 174.666 175.900 0.123 0.000 1.179 427 Y CA -2.098 56.088 58.100 0.144 0.000 1.178 427 Y CB 0.363 38.908 38.460 0.142 0.000 1.460 427 Y HN -0.153 nan 8.280 nan 0.000 0.472 428 Q N 1.926 121.924 119.800 0.329 0.000 2.268 428 Q HA 0.564 4.915 4.340 0.019 0.000 0.266 428 Q C -1.685 174.468 176.000 0.255 0.000 1.006 428 Q CA -0.828 55.106 55.803 0.218 0.000 0.824 428 Q CB 2.909 31.713 28.738 0.111 0.000 1.306 428 Q HN 0.730 nan 8.270 nan 0.000 0.424 429 L N 2.271 123.635 121.223 0.235 0.000 2.397 429 L HA 0.217 4.569 4.340 0.019 0.000 0.271 429 L C 0.543 177.501 176.870 0.146 0.000 1.148 429 L CA -0.476 54.462 54.840 0.163 0.000 0.825 429 L CB 0.424 42.545 42.059 0.103 0.000 1.117 429 L HN 0.446 nan 8.230 nan 0.000 0.456 430 E N 2.102 122.411 120.200 0.183 0.000 2.415 430 E HA -0.015 4.346 4.350 0.019 0.000 0.262 430 E C 0.280 177.064 176.600 0.307 0.000 1.038 430 E CA 0.184 56.723 56.400 0.231 0.000 0.921 430 E CB 0.721 30.588 29.700 0.279 0.000 0.950 430 E HN 0.379 nan 8.360 nan 0.000 0.438 431 K N 1.030 121.557 120.400 0.212 0.000 2.487 431 K HA -0.026 4.305 4.320 0.019 0.000 0.192 431 K C 0.247 177.011 176.600 0.275 0.000 1.027 431 K CA 0.420 56.835 56.287 0.214 0.000 1.054 431 K CB 0.335 32.894 32.500 0.098 0.000 0.824 431 K HN 0.518 nan 8.250 nan 0.000 0.510 432 E N -0.997 119.274 120.200 0.118 0.000 2.423 432 E HA 0.294 4.655 4.350 0.019 0.000 0.280 432 E C -3.091 172.900 176.600 -1.016 0.000 1.030 432 E CA -2.620 53.533 56.400 -0.411 0.000 0.812 432 E CB 1.215 30.798 29.700 -0.194 0.000 1.313 432 E HN -0.301 nan 8.360 nan 0.000 0.456 433 P HA 0.042 nan 4.420 nan 0.000 0.265 433 P C -0.582 176.530 177.300 -0.313 0.000 1.187 433 P CA 0.284 62.881 63.100 -0.839 0.000 0.766 433 P CB 0.303 31.711 31.700 -0.487 0.000 0.820 434 I N 2.962 123.455 120.570 -0.128 0.000 2.363 434 I HA 0.058 4.239 4.170 0.019 0.000 0.292 434 I C 0.259 176.361 176.117 -0.025 0.000 1.075 434 I CA -0.612 60.665 61.300 -0.038 0.000 1.333 434 I CB 0.469 38.485 38.000 0.027 0.000 1.415 434 I HN 0.035 nan 8.210 nan 0.000 0.502 435 V N 5.940 125.837 119.914 -0.029 0.000 2.655 435 V HA 0.253 4.385 4.120 0.019 0.000 0.300 435 V C 1.151 177.249 176.094 0.007 0.000 1.044 435 V CA 0.232 62.524 62.300 -0.014 0.000 1.095 435 V CB 0.594 32.407 31.823 -0.017 0.000 0.952 435 V HN 1.125 nan 8.190 nan 0.000 0.485 436 G N 3.181 111.991 108.800 0.016 0.000 2.341 436 G HA2 0.203 4.174 3.960 0.019 0.000 0.278 436 G HA3 0.203 4.174 3.960 0.019 0.000 0.278 436 G C -0.083 174.840 174.900 0.039 0.000 1.111 436 G CA 0.187 45.302 45.100 0.025 0.000 0.982 436 G HN 1.723 nan 8.290 nan 0.000 0.502 437 A N -0.705 122.147 122.820 0.053 0.000 2.572 437 A HA 0.853 5.184 4.320 0.019 0.000 0.295 437 A C -0.085 177.566 177.584 0.111 0.000 1.072 437 A CA 0.091 52.176 52.037 0.079 0.000 0.691 437 A CB 1.290 20.338 19.000 0.078 0.000 1.291 437 A HN 0.780 nan 8.150 nan 0.000 0.404 438 E N 0.093 120.387 120.200 0.156 0.000 2.408 438 E HA 0.412 4.773 4.350 0.019 0.000 0.259 438 E C -0.697 176.063 176.600 0.267 0.000 1.110 438 E CA 0.351 56.865 56.400 0.190 0.000 0.929 438 E CB 0.535 30.404 29.700 0.282 0.000 0.971 438 E HN 0.488 nan 8.360 nan 0.000 0.438 439 T N 3.836 118.528 114.554 0.230 0.000 2.930 439 T HA 0.316 4.677 4.350 0.019 0.000 0.313 439 T C -1.252 173.659 174.700 0.353 0.000 1.019 439 T CA -0.502 61.781 62.100 0.305 0.000 1.004 439 T CB -0.039 68.988 68.868 0.265 0.000 0.987 439 T HN 0.220 nan 8.240 nan 0.000 0.456 440 F N 2.207 122.232 119.950 0.125 0.000 2.404 440 F HA 0.422 4.961 4.527 0.020 0.000 0.345 440 F C 0.083 175.972 175.800 0.149 0.000 1.110 440 F CA -1.338 56.765 58.000 0.172 0.000 1.130 440 F CB 0.626 39.630 39.000 0.007 0.000 1.129 440 F HN 0.498 nan 8.300 nan 0.000 0.500 441 Y N 2.958 123.391 120.300 0.223 0.000 2.958 441 Y HA 0.359 4.920 4.550 0.019 0.000 0.336 441 Y C 0.121 176.118 175.900 0.160 0.000 1.160 441 Y CA -1.229 56.953 58.100 0.137 0.000 1.292 441 Y CB 0.289 38.788 38.460 0.065 0.000 1.306 441 Y HN 0.373 nan 8.280 nan 0.000 0.547 442 V N -0.818 119.235 119.914 0.231 0.000 2.811 442 V HA 0.510 4.641 4.120 0.019 0.000 0.302 442 V C -0.246 175.928 176.094 0.133 0.000 1.063 442 V CA -0.111 62.315 62.300 0.210 0.000 1.088 442 V CB 1.682 33.594 31.823 0.149 0.000 0.982 442 V HN 0.512 nan 8.190 nan 0.000 0.485 443 D N 1.781 122.255 120.400 0.123 0.000 2.886 443 D HA 0.684 5.335 4.640 0.019 0.000 0.216 443 D C -0.424 175.914 176.300 0.064 0.000 1.256 443 D CA 0.437 54.478 54.000 0.068 0.000 0.844 443 D CB 1.945 42.771 40.800 0.044 0.000 1.669 443 D HN 1.139 nan 8.370 nan 0.000 0.513 444 G N 0.495 109.323 108.800 0.047 0.000 2.638 444 G HA2 0.803 4.774 3.960 0.019 0.000 0.302 444 G HA3 0.803 4.774 3.960 0.019 0.000 0.302 444 G C -1.481 173.439 174.900 0.032 0.000 1.365 444 G CA -0.466 44.663 45.100 0.048 0.000 0.987 444 G HN 0.559 nan 8.290 nan 0.000 0.495 445 A N 0.050 122.889 122.820 0.032 0.000 2.486 445 A HA 1.010 5.342 4.320 0.019 0.000 0.300 445 A C -0.461 177.141 177.584 0.030 0.000 1.048 445 A CA -0.133 51.922 52.037 0.031 0.000 0.696 445 A CB 1.853 20.870 19.000 0.028 0.000 1.278 445 A HN 2.305 nan 8.150 nan 0.000 0.405 446 A N 1.418 124.256 122.820 0.029 0.000 2.488 446 A HA 0.657 4.988 4.320 0.019 0.000 0.298 446 A C -0.672 176.925 177.584 0.021 0.000 1.044 446 A CA -0.533 51.518 52.037 0.023 0.000 0.693 446 A CB 0.925 19.936 19.000 0.019 0.000 1.272 446 A HN 0.950 nan 8.150 nan 0.000 0.402 447 N N 1.833 120.544 118.700 0.018 0.000 2.399 447 N HA 0.051 4.802 4.740 0.019 0.000 0.259 447 N C 1.197 176.713 175.510 0.010 0.000 1.160 447 N CA -0.804 52.255 53.050 0.015 0.000 0.946 447 N CB 0.453 38.948 38.487 0.013 0.000 1.156 447 N HN 0.594 nan 8.380 nan 0.000 0.489 448 R N 3.046 123.551 120.500 0.009 0.000 2.168 448 R HA -0.275 4.076 4.340 0.019 0.000 0.242 448 R C 1.229 177.529 176.300 0.001 0.000 1.123 448 R CA 1.933 58.034 56.100 0.003 0.000 0.928 448 R CB -0.885 29.416 30.300 0.002 0.000 0.873 448 R HN 0.734 nan 8.270 nan 0.000 0.434 449 E N -0.175 120.026 120.200 0.002 0.000 2.017 449 E HA -0.107 4.254 4.350 0.019 0.000 0.193 449 E C 0.799 177.401 176.600 0.002 0.000 0.997 449 E CA 1.229 57.630 56.400 0.001 0.000 0.804 449 E CB -0.232 29.469 29.700 0.002 0.000 0.757 449 E HN 0.203 nan 8.360 nan 0.000 0.448 450 T N 2.129 116.685 114.554 0.004 0.000 2.863 450 T HA 0.028 4.389 4.350 0.019 0.000 0.299 450 T C -0.265 174.438 174.700 0.006 0.000 0.973 450 T CA -0.720 61.383 62.100 0.005 0.000 0.994 450 T CB 0.084 68.956 68.868 0.006 0.000 0.961 450 T HN -0.166 nan 8.240 nan 0.000 0.552 451 K N 4.795 125.198 120.400 0.004 0.000 2.036 451 K HA 0.142 4.473 4.320 0.019 0.000 0.246 451 K C -0.327 176.278 176.600 0.008 0.000 1.148 451 K CA 0.108 56.398 56.287 0.005 0.000 1.200 451 K CB -0.966 31.536 32.500 0.003 0.000 0.964 451 K HN 0.633 nan 8.250 nan 0.000 0.364 452 L N -0.543 120.686 121.223 0.010 0.000 2.735 452 L HA 0.562 4.913 4.340 0.019 0.000 0.258 452 L C -0.703 176.176 176.870 0.016 0.000 0.920 452 L CA -0.020 54.828 54.840 0.013 0.000 0.958 452 L CB 1.722 43.788 42.059 0.011 0.000 1.499 452 L HN 0.536 nan 8.230 nan 0.000 0.441 453 G N 2.745 111.557 108.800 0.019 0.000 2.650 453 G HA2 0.659 4.631 3.960 0.019 0.000 0.310 453 G HA3 0.659 4.631 3.960 0.019 0.000 0.310 453 G C -1.883 173.032 174.900 0.024 0.000 1.270 453 G CA -0.714 44.399 45.100 0.022 0.000 0.810 453 G HN 0.573 nan 8.290 nan 0.000 0.493 454 K N -1.102 119.314 120.400 0.027 0.000 2.512 454 K HA 0.766 5.097 4.320 0.019 0.000 0.263 454 K C -1.272 175.352 176.600 0.040 0.000 0.966 454 K CA -0.718 55.587 56.287 0.029 0.000 0.851 454 K CB 2.794 35.306 32.500 0.019 0.000 1.395 454 K HN 0.998 nan 8.250 nan 0.000 0.440 455 A N 0.780 123.630 122.820 0.050 0.000 2.465 455 A HA 0.821 5.153 4.320 0.019 0.000 0.292 455 A C -0.841 176.796 177.584 0.088 0.000 1.041 455 A CA -0.324 51.756 52.037 0.073 0.000 0.718 455 A CB 1.756 20.809 19.000 0.088 0.000 1.266 455 A HN 0.781 nan 8.150 nan 0.000 0.403 456 G N 0.084 108.946 108.800 0.103 0.000 2.749 456 G HA2 0.817 4.788 3.960 0.019 0.000 0.300 456 G HA3 0.817 4.788 3.960 0.019 0.000 0.300 456 G C -1.242 173.792 174.900 0.223 0.000 1.352 456 G CA 0.048 45.217 45.100 0.115 0.000 0.789 456 G HN 1.927 nan 8.290 nan 0.000 0.509 457 Y N -2.697 117.654 120.300 0.085 0.000 2.670 457 Y HA 0.809 5.371 4.550 0.020 0.000 0.334 457 Y C -1.463 174.462 175.900 0.042 0.000 1.185 457 Y CA -1.653 56.519 58.100 0.120 0.000 1.053 457 Y CB 1.890 40.503 38.460 0.255 0.000 1.298 457 Y HN 1.100 nan 8.280 nan 0.000 0.459 458 V N 1.986 122.013 119.914 0.187 0.000 2.697 458 V HA 0.627 4.758 4.120 0.019 0.000 0.300 458 V C -0.678 175.431 176.094 0.025 0.000 1.115 458 V CA 0.398 62.691 62.300 -0.010 0.000 0.912 458 V CB 1.496 33.276 31.823 -0.072 0.000 1.024 458 V HN 1.430 nan 8.190 nan 0.000 0.431 459 T N 2.677 117.155 114.554 -0.126 0.000 2.884 459 T HA 0.364 4.725 4.350 0.019 0.000 0.277 459 T C 1.151 175.791 174.700 -0.100 0.000 0.976 459 T CA 0.035 62.022 62.100 -0.190 0.000 0.956 459 T CB 1.179 69.760 68.868 -0.479 0.000 1.113 459 T HN 0.883 nan 8.240 nan 0.000 0.554 460 N N 0.124 118.800 118.700 -0.040 0.000 2.494 460 N HA -0.069 4.682 4.740 0.019 0.000 0.182 460 N C 1.244 176.727 175.510 -0.045 0.000 1.076 460 N CA 0.239 53.271 53.050 -0.030 0.000 0.908 460 N CB -0.165 38.344 38.487 0.037 0.000 0.967 460 N HN 0.584 nan 8.380 nan 0.000 0.449 461 R N 0.085 120.549 120.500 -0.061 0.000 2.391 461 R HA 0.161 4.512 4.340 0.019 0.000 0.249 461 R C 0.517 176.778 176.300 -0.065 0.000 0.957 461 R CA 0.343 56.413 56.100 -0.050 0.000 1.093 461 R CB -0.016 30.261 30.300 -0.039 0.000 1.156 461 R HN 0.329 nan 8.270 nan 0.000 0.526 462 G N 2.051 110.801 108.800 -0.084 0.000 2.249 462 G HA2 -0.366 3.606 3.960 0.019 0.000 0.273 462 G HA3 -0.366 3.606 3.960 0.019 0.000 0.273 462 G C -0.042 174.803 174.900 -0.092 0.000 1.036 462 G CA 0.402 45.450 45.100 -0.088 0.000 0.824 462 G HN 0.395 nan 8.290 nan 0.000 0.504 463 R N -0.151 120.284 120.500 -0.108 0.000 2.457 463 R HA 0.634 4.986 4.340 0.019 0.000 0.284 463 R C 0.193 176.396 176.300 -0.161 0.000 1.024 463 R CA -0.241 55.810 56.100 -0.082 0.000 1.025 463 R CB 0.540 30.828 30.300 -0.020 0.000 1.063 463 R HN 0.458 nan 8.270 nan 0.000 0.493 464 Q N 1.788 121.432 119.800 -0.260 0.000 2.565 464 Q HA 0.463 4.815 4.340 0.019 0.000 0.294 464 Q C -1.691 173.922 176.000 -0.645 0.000 1.005 464 Q CA -1.119 54.379 55.803 -0.509 0.000 0.771 464 Q CB 2.887 31.456 28.738 -0.282 0.000 1.486 464 Q HN 0.570 nan 8.270 nan 0.000 0.422 465 K N -0.054 119.902 120.400 -0.740 0.000 2.712 465 K HA 0.490 4.822 4.320 0.019 0.000 0.274 465 K C -2.264 174.169 176.600 -0.279 0.000 1.025 465 K CA -0.436 55.581 56.287 -0.450 0.000 0.904 465 K CB 1.612 33.887 32.500 -0.375 0.000 1.392 465 K HN 0.417 nan 8.250 nan 0.000 0.392 466 V N 2.897 122.742 119.914 -0.115 0.000 2.752 466 V HA 0.369 4.501 4.120 0.019 0.000 0.302 466 V C -0.974 175.116 176.094 -0.008 0.000 1.133 466 V CA -0.853 61.422 62.300 -0.043 0.000 0.919 466 V CB 1.930 33.724 31.823 -0.047 0.000 1.026 466 V HN 0.557 nan 8.190 nan 0.000 0.429 467 V N 2.855 122.782 119.914 0.021 0.000 2.581 467 V HA 0.577 4.709 4.120 0.019 0.000 0.303 467 V C 0.343 176.453 176.094 0.026 0.000 1.041 467 V CA -0.464 61.851 62.300 0.025 0.000 0.907 467 V CB 2.321 34.168 31.823 0.040 0.000 0.994 467 V HN 0.905 nan 8.190 nan 0.000 0.442 468 T N 5.698 120.265 114.554 0.020 0.000 2.882 468 T HA 0.653 5.014 4.350 0.019 0.000 0.287 468 T C -0.387 174.328 174.700 0.025 0.000 0.992 468 T CA -0.206 61.905 62.100 0.020 0.000 1.076 468 T CB 0.564 69.440 68.868 0.013 0.000 0.961 468 T HN 0.388 nan 8.240 nan 0.000 0.490 469 L N 2.915 124.154 121.223 0.026 0.000 2.372 469 L HA 0.380 4.732 4.340 0.019 0.000 0.274 469 L C 0.153 177.036 176.870 0.022 0.000 0.988 469 L CA -0.839 54.018 54.840 0.029 0.000 0.833 469 L CB 1.616 43.697 42.059 0.036 0.000 1.236 469 L HN 0.572 nan 8.230 nan 0.000 0.410 470 T N 1.776 116.342 114.554 0.020 0.000 2.729 470 T HA 0.224 4.585 4.350 0.019 0.000 0.296 470 T C -0.350 174.359 174.700 0.014 0.000 0.928 470 T CA 0.094 62.203 62.100 0.015 0.000 1.045 470 T CB 0.302 69.178 68.868 0.014 0.000 0.902 470 T HN 0.651 nan 8.240 nan 0.000 0.500 471 D N 1.772 122.179 120.400 0.012 0.000 4.288 471 D HA -0.144 4.507 4.640 0.019 0.000 0.248 471 D C -0.307 175.999 176.300 0.010 0.000 1.054 471 D CA 1.169 55.174 54.000 0.009 0.000 1.179 471 D CB -0.844 39.961 40.800 0.009 0.000 0.859 471 D HN 0.681 nan 8.370 nan 0.000 0.402 472 T N 0.409 114.968 114.554 0.008 0.000 2.661 472 T HA 0.778 5.139 4.350 0.019 0.000 0.305 472 T C -0.341 174.360 174.700 0.001 0.000 1.441 472 T CA 0.437 62.541 62.100 0.007 0.000 0.999 472 T CB 1.231 70.108 68.868 0.015 0.000 1.650 472 T HN 0.626 nan 8.240 nan 0.000 0.489 473 T N -0.485 114.066 114.554 -0.005 0.000 2.676 473 T HA 0.433 4.794 4.350 0.019 0.000 0.269 473 T C 1.261 175.954 174.700 -0.011 0.000 0.952 473 T CA 0.201 62.292 62.100 -0.014 0.000 1.040 473 T CB 0.793 69.641 68.868 -0.032 0.000 1.352 473 T HN 0.771 nan 8.240 nan 0.000 0.554 474 N N 0.377 119.064 118.700 -0.022 0.000 2.092 474 N HA -0.139 4.612 4.740 0.019 0.000 0.189 474 N C 1.888 177.386 175.510 -0.019 0.000 1.040 474 N CA 1.203 54.246 53.050 -0.012 0.000 0.845 474 N CB -0.563 37.916 38.487 -0.013 0.000 1.017 474 N HN 0.684 nan 8.380 nan 0.000 0.426 475 Q N 0.084 119.841 119.800 -0.071 0.000 2.124 475 Q HA -0.049 4.302 4.340 0.019 0.000 0.202 475 Q C 1.875 177.863 176.000 -0.021 0.000 0.977 475 Q CA 1.214 56.965 55.803 -0.088 0.000 0.850 475 Q CB -0.114 28.441 28.738 -0.306 0.000 0.901 475 Q HN 0.506 nan 8.270 nan 0.000 0.429 476 K N 0.133 120.519 120.400 -0.023 0.000 2.063 476 K HA -0.158 4.174 4.320 0.019 0.000 0.208 476 K C 2.415 179.038 176.600 0.038 0.000 1.048 476 K CA 1.846 58.138 56.287 0.007 0.000 0.928 476 K CB -0.309 32.192 32.500 0.001 0.000 0.713 476 K HN 0.374 nan 8.250 nan 0.000 0.442 477 T N -0.618 113.958 114.554 0.037 0.000 2.701 477 T HA -0.134 4.227 4.350 0.019 0.000 0.263 477 T C 1.713 176.457 174.700 0.073 0.000 1.040 477 T CA 1.021 63.155 62.100 0.056 0.000 1.147 477 T CB -0.341 68.554 68.868 0.045 0.000 0.865 477 T HN 0.245 nan 8.240 nan 0.000 0.426 478 E N 1.645 121.886 120.200 0.067 0.000 2.019 478 E HA -0.146 4.216 4.350 0.019 0.000 0.208 478 E C 2.313 178.974 176.600 0.103 0.000 1.030 478 E CA 1.766 58.218 56.400 0.087 0.000 0.856 478 E CB -0.654 29.105 29.700 0.098 0.000 0.781 478 E HN 0.427 nan 8.360 nan 0.000 0.471 479 L N 0.714 122.004 121.223 0.111 0.000 2.064 479 L HA -0.312 4.039 4.340 0.019 0.000 0.216 479 L C 2.826 179.771 176.870 0.124 0.000 1.077 479 L CA 1.477 56.383 54.840 0.110 0.000 0.766 479 L CB -0.592 41.529 42.059 0.104 0.000 0.890 479 L HN 0.211 nan 8.230 nan 0.000 0.435 480 Q N 0.191 120.069 119.800 0.130 0.000 2.061 480 Q HA -0.196 4.156 4.340 0.019 0.000 0.204 480 Q C 2.206 178.319 176.000 0.189 0.000 0.984 480 Q CA 2.166 58.085 55.803 0.193 0.000 0.846 480 Q CB -0.359 28.470 28.738 0.150 0.000 0.902 480 Q HN 0.443 nan 8.270 nan 0.000 0.421 481 A N 0.653 123.556 122.820 0.139 0.000 1.859 481 A HA -0.236 4.095 4.320 0.019 0.000 0.217 481 A C 2.171 179.822 177.584 0.112 0.000 1.198 481 A CA 2.016 54.135 52.037 0.137 0.000 0.629 481 A CB -1.125 17.950 19.000 0.124 0.000 0.830 481 A HN 0.516 nan 8.150 nan 0.000 0.446 482 I N -1.915 118.712 120.570 0.096 0.000 2.151 482 I HA -0.320 3.861 4.170 0.019 0.000 0.243 482 I C 2.519 178.673 176.117 0.062 0.000 1.080 482 I CA 2.132 63.462 61.300 0.050 0.000 1.339 482 I CB -0.735 37.298 38.000 0.054 0.000 1.039 482 I HN 0.532 nan 8.210 nan 0.000 0.409 483 Y N 2.121 122.400 120.300 -0.036 0.000 2.030 483 Y HA -0.286 4.275 4.550 0.018 0.000 0.274 483 Y C 2.427 178.284 175.900 -0.073 0.000 1.153 483 Y CA 1.507 59.577 58.100 -0.050 0.000 1.115 483 Y CB -0.911 37.539 38.460 -0.016 0.000 0.969 483 Y HN 0.014 nan 8.280 nan 0.000 0.488 484 L N -0.254 120.880 121.223 -0.149 0.000 1.978 484 L HA -0.363 3.988 4.340 0.019 0.000 0.218 484 L C 2.798 179.470 176.870 -0.329 0.000 1.075 484 L CA 1.690 56.386 54.840 -0.240 0.000 0.767 484 L CB -1.332 40.744 42.059 0.028 0.000 0.890 484 L HN 0.365 nan 8.230 nan 0.000 0.434 485 A N 0.230 122.853 122.820 -0.328 0.000 1.896 485 A HA -0.270 4.061 4.320 0.019 0.000 0.220 485 A C 2.219 179.331 177.584 -0.786 0.000 1.206 485 A CA 2.243 53.870 52.037 -0.684 0.000 0.647 485 A CB -1.014 17.705 19.000 -0.468 0.000 0.828 485 A HN 0.397 nan 8.150 nan 0.000 0.455 486 L N -0.972 119.979 121.223 -0.453 0.000 2.012 486 L HA -0.301 4.050 4.340 0.019 0.000 0.210 486 L C 2.876 179.564 176.870 -0.303 0.000 1.073 486 L CA 1.966 56.605 54.840 -0.336 0.000 0.748 486 L CB -0.803 41.170 42.059 -0.143 0.000 0.891 486 L HN 0.521 nan 8.230 nan 0.000 0.431 487 Q N 0.491 120.099 119.800 -0.319 0.000 1.800 487 Q HA -0.223 4.128 4.340 0.019 0.000 0.289 487 Q C 0.391 176.276 176.000 -0.191 0.000 1.015 487 Q CA 1.860 57.503 55.803 -0.268 0.000 0.890 487 Q CB -0.534 27.981 28.738 -0.372 0.000 0.958 487 Q HN 0.576 nan 8.270 nan 0.000 0.416 488 D N 0.071 120.372 120.400 -0.164 0.000 2.662 488 D HA 0.002 4.653 4.640 0.019 0.000 0.228 488 D C 0.199 176.486 176.300 -0.021 0.000 1.093 488 D CA 0.350 54.324 54.000 -0.043 0.000 1.075 488 D CB 0.118 40.958 40.800 0.066 0.000 1.122 488 D HN 0.211 nan 8.370 nan 0.000 0.475 489 S N -0.045 115.597 115.700 -0.096 0.000 3.265 489 S HA 0.543 5.024 4.470 0.019 0.000 0.259 489 S C 0.994 175.601 174.600 0.011 0.000 1.089 489 S CA 0.005 58.157 58.200 -0.080 0.000 0.811 489 S CB 0.439 63.248 63.200 -0.652 0.000 0.858 489 S HN 0.931 nan 8.310 nan 0.000 0.452 490 G N 0.988 109.766 108.800 -0.035 0.000 2.440 490 G HA2 0.117 4.088 3.960 0.019 0.000 0.684 490 G HA3 0.117 4.088 3.960 0.019 0.000 0.684 490 G C -0.243 174.649 174.900 -0.014 0.000 1.309 490 G CA -0.425 44.676 45.100 0.002 0.000 0.931 490 G HN 0.438 nan 8.290 nan 0.000 0.612 491 L N 0.435 121.661 121.223 0.005 0.000 2.349 491 L HA 0.145 4.497 4.340 0.019 0.000 0.220 491 L C 1.422 178.299 176.870 0.011 0.000 1.130 491 L CA 1.804 56.648 54.840 0.008 0.000 0.791 491 L CB -0.401 41.670 42.059 0.019 0.000 0.918 491 L HN 0.612 nan 8.230 nan 0.000 0.444 492 E N -1.210 119.001 120.200 0.018 0.000 2.244 492 E HA 0.567 4.928 4.350 0.019 0.000 0.260 492 E C -1.337 175.285 176.600 0.036 0.000 0.884 492 E CA -0.321 56.097 56.400 0.031 0.000 0.777 492 E CB 2.389 32.115 29.700 0.043 0.000 1.197 492 E HN -0.234 nan 8.360 nan 0.000 0.416 493 V N 2.802 122.726 119.914 0.016 0.000 2.841 493 V HA 0.359 4.490 4.120 0.019 0.000 0.310 493 V C -0.575 175.553 176.094 0.056 0.000 1.090 493 V CA -1.094 61.211 62.300 0.010 0.000 0.930 493 V CB 2.302 34.012 31.823 -0.188 0.000 1.014 493 V HN 0.611 nan 8.190 nan 0.000 0.425 494 N N 3.671 122.449 118.700 0.131 0.000 2.399 494 N HA 0.699 5.450 4.740 0.019 0.000 0.295 494 N C -1.120 174.460 175.510 0.117 0.000 1.048 494 N CA -0.305 52.849 53.050 0.174 0.000 0.886 494 N CB 2.518 41.124 38.487 0.199 0.000 1.185 494 N HN 0.557 nan 8.380 nan 0.000 0.487 495 I N 1.710 122.304 120.570 0.040 0.000 2.497 495 I HA 0.162 4.343 4.170 0.019 0.000 0.284 495 I C 0.004 176.070 176.117 -0.084 0.000 1.060 495 I CA -1.082 60.206 61.300 -0.020 0.000 1.071 495 I CB 1.877 39.832 38.000 -0.076 0.000 1.216 495 I HN 0.144 nan 8.210 nan 0.000 0.442 496 V N 2.277 122.084 119.914 -0.179 0.000 2.567 496 V HA 0.841 4.972 4.120 0.019 0.000 0.289 496 V C -0.183 175.824 176.094 -0.146 0.000 1.049 496 V CA 0.128 62.281 62.300 -0.245 0.000 0.969 496 V CB 1.595 33.087 31.823 -0.552 0.000 0.995 496 V HN 0.839 nan 8.190 nan 0.000 0.471 497 T N 1.704 116.197 114.554 -0.101 0.000 2.885 497 T HA 0.432 4.793 4.350 0.019 0.000 0.322 497 T C -0.578 174.080 174.700 -0.071 0.000 1.387 497 T CA 0.206 62.287 62.100 -0.031 0.000 1.041 497 T CB 1.949 70.845 68.868 0.047 0.000 1.287 497 T HN 1.034 nan 8.240 nan 0.000 0.491 498 D N 1.008 121.376 120.400 -0.053 0.000 2.431 498 D HA 0.182 4.833 4.640 0.019 0.000 0.213 498 D C 0.082 176.581 176.300 0.330 0.000 1.130 498 D CA -0.256 53.659 54.000 -0.141 0.000 0.834 498 D CB 0.077 40.750 40.800 -0.212 0.000 0.985 498 D HN 0.281 nan 8.370 nan 0.000 0.504 499 S N 1.508 117.395 115.700 0.312 0.000 2.466 499 S HA -0.012 4.470 4.470 0.019 0.000 0.286 499 S C 1.050 175.843 174.600 0.322 0.000 1.221 499 S CA -0.251 58.122 58.200 0.288 0.000 1.091 499 S CB 1.616 64.943 63.200 0.210 0.000 0.956 499 S HN 0.126 nan 8.310 nan 0.000 0.501 500 Q N 3.476 123.435 119.800 0.265 0.000 2.016 500 Q HA -0.161 4.190 4.340 0.019 0.000 0.200 500 Q C 1.723 177.699 176.000 -0.040 0.000 0.978 500 Q CA 1.827 57.635 55.803 0.008 0.000 0.833 500 Q CB -0.534 28.218 28.738 0.023 0.000 0.895 500 Q HN 0.870 nan 8.270 nan 0.000 0.427 501 Y N 0.120 120.386 120.300 -0.056 0.000 2.097 501 Y HA -0.189 4.372 4.550 0.019 0.000 0.282 501 Y C 1.993 177.858 175.900 -0.059 0.000 1.152 501 Y CA 2.183 60.242 58.100 -0.069 0.000 1.136 501 Y CB -0.834 37.607 38.460 -0.033 0.000 0.975 501 Y HN 0.150 nan 8.280 nan 0.000 0.498 502 A N 0.915 123.799 122.820 0.107 0.000 1.892 502 A HA -0.248 4.083 4.320 0.019 0.000 0.218 502 A C 2.215 179.729 177.584 -0.117 0.000 1.188 502 A CA 1.918 53.951 52.037 -0.007 0.000 0.631 502 A CB -1.453 17.625 19.000 0.130 0.000 0.822 502 A HN 0.621 nan 8.150 nan 0.000 0.447 503 L N 0.011 121.180 121.223 -0.090 0.000 1.965 503 L HA -0.200 4.152 4.340 0.019 0.000 0.226 503 L C 2.461 179.210 176.870 -0.202 0.000 1.083 503 L CA 2.861 57.616 54.840 -0.141 0.000 0.790 503 L CB -1.370 40.519 42.059 -0.282 0.000 0.898 503 L HN 0.356 nan 8.230 nan 0.000 0.439 504 G N -0.064 108.560 108.800 -0.293 0.000 2.586 504 G HA2 -0.299 3.673 3.960 0.019 0.000 0.218 504 G HA3 -0.299 3.673 3.960 0.019 0.000 0.218 504 G C 1.564 176.301 174.900 -0.272 0.000 1.216 504 G CA 1.255 46.158 45.100 -0.328 0.000 0.786 504 G HN 0.444 nan 8.290 nan 0.000 0.583 505 I N 0.944 121.308 120.570 -0.344 0.000 2.280 505 I HA -0.279 3.902 4.170 0.019 0.000 0.226 505 I C 2.846 178.965 176.117 0.003 0.000 0.970 505 I CA 1.782 62.953 61.300 -0.214 0.000 1.279 505 I CB -1.202 36.602 38.000 -0.326 0.000 0.984 505 I HN 0.109 nan 8.210 nan 0.000 0.382 506 I N 0.286 120.852 120.570 -0.008 0.000 2.151 506 I HA -0.317 3.864 4.170 0.019 0.000 0.243 506 I C 2.585 178.783 176.117 0.134 0.000 1.080 506 I CA 1.427 62.773 61.300 0.078 0.000 1.339 506 I CB -0.911 37.096 38.000 0.012 0.000 1.039 506 I HN 0.308 nan 8.210 nan 0.000 0.409 507 Q N 0.918 120.738 119.800 0.033 0.000 1.991 507 Q HA -0.222 4.130 4.340 0.019 0.000 0.213 507 Q C 1.864 177.934 176.000 0.116 0.000 1.022 507 Q CA 2.461 58.281 55.803 0.028 0.000 0.877 507 Q CB -0.845 27.848 28.738 -0.074 0.000 0.970 507 Q HN 0.571 nan 8.270 nan 0.000 0.414 508 A N 0.175 123.065 122.820 0.117 0.000 2.028 508 A HA -0.088 4.244 4.320 0.019 0.000 0.207 508 A C 0.043 177.921 177.584 0.490 0.000 1.396 508 A CA 0.723 52.932 52.037 0.286 0.000 1.257 508 A CB -0.923 18.143 19.000 0.109 0.000 0.752 508 A HN 0.509 nan 8.150 nan 0.000 0.549 509 Q N -1.182 118.815 119.800 0.329 0.000 2.372 509 Q HA -0.156 4.195 4.340 0.019 0.000 0.333 509 Q C -2.148 173.956 176.000 0.174 0.000 1.285 509 Q CA 1.215 57.127 55.803 0.182 0.000 0.983 509 Q CB -1.429 27.260 28.738 -0.082 0.000 1.229 509 Q HN 0.642 nan 8.270 nan 0.000 0.442 510 P HA -0.009 nan 4.420 nan 0.000 0.268 510 P C -0.263 177.097 177.300 0.100 0.000 1.205 510 P CA 0.265 63.362 63.100 -0.004 0.000 0.771 510 P CB 0.939 32.666 31.700 0.045 0.000 0.858 511 D N 0.703 121.100 120.400 -0.005 0.000 2.501 511 D HA 0.084 4.735 4.640 0.019 0.000 0.224 511 D C 0.144 176.379 176.300 -0.108 0.000 1.202 511 D CA -0.160 53.835 54.000 -0.008 0.000 0.829 511 D CB 0.123 40.905 40.800 -0.030 0.000 1.023 511 D HN 0.512 nan 8.370 nan 0.000 0.499 512 Q N -1.703 118.053 119.800 -0.074 0.000 2.541 512 Q HA 0.491 4.842 4.340 0.019 0.000 0.259 512 Q C -1.812 174.167 176.000 -0.035 0.000 0.974 512 Q CA -0.829 54.931 55.803 -0.072 0.000 0.955 512 Q CB 1.237 29.931 28.738 -0.073 0.000 1.517 512 Q HN -0.038 nan 8.270 nan 0.000 0.412 513 S N 0.180 115.867 115.700 -0.021 0.000 2.685 513 S HA 0.318 4.800 4.470 0.019 0.000 0.282 513 S C 0.221 174.825 174.600 0.008 0.000 1.159 513 S CA 0.134 58.341 58.200 0.011 0.000 0.833 513 S CB 1.740 64.956 63.200 0.028 0.000 1.151 513 S HN 0.813 nan 8.310 nan 0.000 0.485 514 E N 0.518 120.734 120.200 0.028 0.000 2.076 514 E HA 0.084 4.445 4.350 0.019 0.000 0.190 514 E C 0.670 177.276 176.600 0.010 0.000 0.979 514 E CA 0.573 56.985 56.400 0.021 0.000 0.807 514 E CB -0.282 29.439 29.700 0.036 0.000 0.761 514 E HN 0.298 nan 8.360 nan 0.000 0.454 515 S N 0.532 116.243 115.700 0.017 0.000 2.510 515 S HA -0.003 4.479 4.470 0.019 0.000 0.279 515 S C 0.721 175.305 174.600 -0.026 0.000 1.284 515 S CA -0.364 57.838 58.200 0.003 0.000 1.059 515 S CB 1.121 64.336 63.200 0.024 0.000 0.901 515 S HN 0.263 nan 8.310 nan 0.000 0.491 516 E N 3.566 123.743 120.200 -0.039 0.000 2.152 516 E HA -0.044 4.317 4.350 0.019 0.000 0.192 516 E C 1.605 178.141 176.600 -0.106 0.000 0.983 516 E CA 0.800 57.162 56.400 -0.064 0.000 0.818 516 E CB -0.215 29.454 29.700 -0.052 0.000 0.758 516 E HN 0.689 nan 8.360 nan 0.000 0.467 517 L N -0.349 120.814 121.223 -0.101 0.000 1.994 517 L HA -0.125 4.226 4.340 0.019 0.000 0.208 517 L C 2.112 178.869 176.870 -0.188 0.000 1.071 517 L CA 1.574 56.316 54.840 -0.164 0.000 0.745 517 L CB -0.826 41.178 42.059 -0.091 0.000 0.892 517 L HN 0.064 nan 8.230 nan 0.000 0.431 518 V N 0.477 120.339 119.914 -0.086 0.000 2.332 518 V HA -0.346 3.785 4.120 0.019 0.000 0.248 518 V C 2.320 178.357 176.094 -0.095 0.000 1.055 518 V CA 2.293 64.560 62.300 -0.055 0.000 1.038 518 V CB -1.056 30.776 31.823 0.015 0.000 0.651 518 V HN 0.578 nan 8.190 nan 0.000 0.450 519 N N -0.405 118.237 118.700 -0.097 0.000 2.272 519 N HA -0.214 4.538 4.740 0.019 0.000 0.185 519 N C 1.903 177.322 175.510 -0.152 0.000 1.014 519 N CA 1.008 53.993 53.050 -0.108 0.000 0.870 519 N CB -0.094 38.335 38.487 -0.096 0.000 0.975 519 N HN 0.539 nan 8.380 nan 0.000 0.433 520 Q N 1.114 120.773 119.800 -0.235 0.000 2.016 520 Q HA -0.076 4.276 4.340 0.019 0.000 0.200 520 Q C 2.276 178.108 176.000 -0.280 0.000 0.978 520 Q CA 0.937 56.531 55.803 -0.347 0.000 0.833 520 Q CB -0.447 27.838 28.738 -0.754 0.000 0.895 520 Q HN 0.492 nan 8.270 nan 0.000 0.427 521 I N 0.800 121.196 120.570 -0.290 0.000 2.151 521 I HA -0.315 3.867 4.170 0.019 0.000 0.243 521 I C 2.383 178.427 176.117 -0.122 0.000 1.080 521 I CA 1.150 62.372 61.300 -0.131 0.000 1.339 521 I CB -0.446 37.495 38.000 -0.098 0.000 1.039 521 I HN 0.141 nan 8.210 nan 0.000 0.409 522 I N 0.314 120.809 120.570 -0.126 0.000 2.163 522 I HA -0.290 3.892 4.170 0.019 0.000 0.243 522 I C 2.648 178.691 176.117 -0.123 0.000 1.085 522 I CA 1.304 62.527 61.300 -0.128 0.000 1.347 522 I CB -0.558 37.406 38.000 -0.059 0.000 1.044 522 I HN 0.251 nan 8.210 nan 0.000 0.408 523 E N 0.537 120.680 120.200 -0.094 0.000 2.033 523 E HA -0.298 4.064 4.350 0.019 0.000 0.199 523 E C 2.061 178.638 176.600 -0.037 0.000 1.011 523 E CA 1.521 57.885 56.400 -0.060 0.000 0.815 523 E CB -0.505 29.167 29.700 -0.046 0.000 0.755 523 E HN 0.404 nan 8.360 nan 0.000 0.451 524 Q N 0.635 120.422 119.800 -0.022 0.000 2.014 524 Q HA -0.100 4.252 4.340 0.019 0.000 0.207 524 Q C 2.441 178.393 176.000 -0.080 0.000 0.993 524 Q CA 1.262 57.055 55.803 -0.016 0.000 0.850 524 Q CB -0.637 28.122 28.738 0.036 0.000 0.916 524 Q HN 0.277 nan 8.270 nan 0.000 0.417 525 L N -0.341 120.784 121.223 -0.165 0.000 2.089 525 L HA -0.270 4.081 4.340 0.019 0.000 0.213 525 L C 2.272 179.011 176.870 -0.218 0.000 1.079 525 L CA 1.273 55.932 54.840 -0.302 0.000 0.758 525 L CB -0.479 41.193 42.059 -0.645 0.000 0.891 525 L HN 0.330 nan 8.230 nan 0.000 0.433 526 I N -0.449 120.056 120.570 -0.108 0.000 2.163 526 I HA -0.293 3.888 4.170 0.019 0.000 0.240 526 I C 2.342 178.506 176.117 0.078 0.000 1.081 526 I CA 1.320 62.676 61.300 0.093 0.000 1.353 526 I CB -0.304 37.795 38.000 0.165 0.000 1.054 526 I HN 0.166 nan 8.210 nan 0.000 0.407 527 K N 0.969 121.391 120.400 0.036 0.000 2.442 527 K HA -0.117 4.214 4.320 0.019 0.000 0.200 527 K C 0.370 176.983 176.600 0.022 0.000 1.045 527 K CA 0.843 57.151 56.287 0.034 0.000 0.937 527 K CB -0.174 32.335 32.500 0.016 0.000 0.757 527 K HN 0.357 nan 8.250 nan 0.000 0.474 528 K N 0.496 120.899 120.400 0.005 0.000 2.098 528 K HA 0.031 4.362 4.320 0.019 0.000 0.261 528 K C 0.706 177.324 176.600 0.031 0.000 0.987 528 K CA -0.385 55.903 56.287 0.002 0.000 0.916 528 K CB 1.461 33.941 32.500 -0.032 0.000 1.039 528 K HN -0.182 nan 8.250 nan 0.000 0.455 529 E N 2.038 122.256 120.200 0.029 0.000 2.017 529 E HA -0.104 4.257 4.350 0.019 0.000 0.193 529 E C -0.529 176.102 176.600 0.051 0.000 0.997 529 E CA 1.743 58.167 56.400 0.041 0.000 0.804 529 E CB 0.339 30.059 29.700 0.034 0.000 0.757 529 E HN 0.334 nan 8.360 nan 0.000 0.448 530 K N -0.880 119.549 120.400 0.047 0.000 2.535 530 K HA 0.468 4.800 4.320 0.019 0.000 0.251 530 K C -1.781 174.855 176.600 0.060 0.000 0.942 530 K CA -0.635 55.690 56.287 0.063 0.000 0.798 530 K CB 2.980 35.518 32.500 0.063 0.000 1.267 530 K HN -0.171 nan 8.250 nan 0.000 0.434 531 V N 3.041 123.001 119.914 0.075 0.000 2.577 531 V HA 0.323 4.454 4.120 0.019 0.000 0.303 531 V C -1.441 174.725 176.094 0.121 0.000 1.042 531 V CA -0.904 61.433 62.300 0.061 0.000 0.872 531 V CB 1.428 33.245 31.823 -0.010 0.000 0.998 531 V HN 0.682 nan 8.190 nan 0.000 0.423 532 Y N 5.260 125.562 120.300 0.002 0.000 2.352 532 Y HA 0.741 5.302 4.550 0.018 0.000 0.339 532 Y C -0.827 175.073 175.900 -0.001 0.000 0.992 532 Y CA -0.940 57.167 58.100 0.011 0.000 1.100 532 Y CB 1.568 40.036 38.460 0.014 0.000 1.192 532 Y HN 0.577 nan 8.280 nan 0.000 0.458 533 L N 5.796 126.626 121.223 -0.654 0.000 2.381 533 L HA 0.879 5.230 4.340 0.019 0.000 0.274 533 L C -1.286 175.227 176.870 -0.595 0.000 0.988 533 L CA -0.661 53.924 54.840 -0.425 0.000 0.824 533 L CB 1.341 43.263 42.059 -0.229 0.000 1.263 533 L HN 0.847 nan 8.230 nan 0.000 0.410 534 A N 3.864 126.501 122.820 -0.305 0.000 2.401 534 A HA 0.615 4.946 4.320 0.019 0.000 0.310 534 A C -2.171 175.420 177.584 0.012 0.000 1.075 534 A CA -0.466 51.483 52.037 -0.145 0.000 0.746 534 A CB 1.460 20.465 19.000 0.008 0.000 1.277 534 A HN 0.774 nan 8.150 nan 0.000 0.425 535 W N 2.385 123.626 121.300 -0.099 0.000 2.632 535 W HA 0.597 5.268 4.660 0.019 0.000 0.328 535 W C -0.918 175.580 176.519 -0.035 0.000 1.044 535 W CA -0.495 56.810 57.345 -0.066 0.000 1.225 535 W CB 1.851 31.273 29.460 -0.064 0.000 1.396 535 W HN 0.892 nan 8.180 nan 0.000 0.499 536 V N 3.887 123.115 119.914 -1.143 0.000 2.876 536 V HA 0.702 4.834 4.120 0.019 0.000 0.312 536 V C -2.622 172.531 176.094 -1.570 0.000 1.085 536 V CA -3.084 58.571 62.300 -1.075 0.000 0.945 536 V CB 1.444 32.978 31.823 -0.483 0.000 1.017 536 V HN 0.501 nan 8.190 nan 0.000 0.428 537 P HA 0.181 nan 4.420 nan 0.000 0.270 537 P C 0.419 177.528 177.300 -0.319 0.000 1.216 537 P CA 0.956 63.699 63.100 -0.596 0.000 0.788 537 P CB 0.278 31.842 31.700 -0.227 0.000 0.883 538 A N 1.869 124.650 122.820 -0.065 0.000 2.291 538 A HA 0.016 4.347 4.320 0.019 0.000 0.268 538 A C 0.177 177.787 177.584 0.043 0.000 1.579 538 A CA 0.380 52.441 52.037 0.040 0.000 0.854 538 A CB -1.411 17.731 19.000 0.237 0.000 1.370 538 A HN 0.652 nan 8.150 nan 0.000 0.576 539 H N -0.465 118.597 119.070 -0.014 0.000 2.994 539 H HA 0.224 4.792 4.556 0.019 0.000 0.374 539 H C -0.058 175.260 175.328 -0.016 0.000 1.305 539 H CA 1.236 57.277 56.048 -0.011 0.000 1.431 539 H CB 0.036 29.798 29.762 0.000 0.000 1.399 539 H HN 0.474 nan 8.280 nan 0.000 0.609 540 K N 0.560 121.035 120.400 0.125 0.000 6.527 540 K HA -0.165 4.166 4.320 0.019 0.000 0.707 540 K C 0.787 177.402 176.600 0.024 0.000 2.023 540 K CA 1.045 57.368 56.287 0.059 0.000 1.629 540 K CB -1.622 30.911 32.500 0.054 0.000 1.835 540 K HN 1.210 nan 8.250 nan 0.000 0.314 541 G N 1.405 110.211 108.800 0.009 0.000 2.433 541 G HA2 -0.177 3.795 3.960 0.019 0.000 0.211 541 G HA3 -0.177 3.795 3.960 0.019 0.000 0.211 541 G C -0.620 174.277 174.900 -0.005 0.000 1.214 541 G CA -0.439 44.659 45.100 -0.002 0.000 1.271 541 G HN 0.420 nan 8.290 nan 0.000 0.503 542 I N 3.276 123.839 120.570 -0.012 0.000 2.618 542 I HA 0.521 4.702 4.170 0.019 0.000 0.284 542 I C 1.174 177.308 176.117 0.028 0.000 1.146 542 I CA 1.640 62.950 61.300 0.016 0.000 1.425 542 I CB 0.790 38.788 38.000 -0.003 0.000 1.383 542 I HN 1.139 nan 8.210 nan 0.000 0.562 543 G N 0.000 108.837 108.800 0.061 0.000 5.446 543 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 543 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 543 G CA 0.000 45.129 45.100 0.048 0.000 0.502 543 G HN 0.000 nan 8.290 nan 0.000 0.925