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 3eao_1_A DATA FIRST_RESID 11 DATA SEQUENCE YDFDLIIIGG GSGGLAAAKE AAKFDKKVMV LDFVTPTPLG TRWGLGGTcV DATA SEQUENCE NVGcIPKKLM HQAALLGQAL KDSRNYGWKL EDTVKHDWEK MTESVQNHIG DATA SEQUENCE SLNWGYRVAL REKKVVYENA YGKFIGPHKI MATNNKGKEK VYSAERFLIA DATA SEQUENCE TGERPRYLGI PGDKEYCISS DDLFSLPYCP GKTLVVGASY VALECAGFLA DATA SEQUENCE GIGLDVTVMV RSILLRGFDQ DMANKIGEHM EEHGIKFIRQ FVPTKIEQIE DATA SEQUENCE AGTPGRLKVT AKSTNSEETI EDEFNTVLLA VGRDSCTRTI GLETVGVKIN DATA SEQUENCE EKTGKIPVTD EEQTNVPYIY AIGDILEGKL ELTPVAIQAG RLLAQRLYGG DATA SEQUENCE STVKCDYDNV PTTVFTPLEY GCCGLSEEKA VEKFGEENIE VYHSFFWPLE DATA SEQUENCE WTVPSRDNNK CYAKVICNLK DNERVVGFHV LGPNAGEVTQ GFAAALKCGL DATA SEQUENCE TKQQLDSTIG IHPVCAEIFT TLSVTKRSGG DILQSGCXG 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.893 175.900 -0.011 0.000 1.272 11 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 11 Y CB 0.000 38.529 38.460 0.115 0.000 1.050 12 D N -0.238 120.262 120.400 0.167 0.000 2.394 12 D HA 0.185 4.825 4.640 0.000 0.000 0.226 12 D C -0.520 175.559 176.300 -0.367 0.000 0.990 12 D CA 1.230 55.123 54.000 -0.178 0.000 0.902 12 D CB 0.811 41.435 40.800 -0.293 0.000 1.038 12 D HN 0.085 nan 8.370 nan 0.000 0.499 13 F N 0.441 120.467 119.950 0.126 0.000 2.588 13 F HA 0.219 4.746 4.527 0.000 0.000 0.314 13 F C 0.806 176.598 175.800 -0.014 0.000 1.069 13 F CA -1.073 56.939 58.000 0.021 0.000 0.931 13 F CB 1.892 40.854 39.000 -0.064 0.000 1.260 13 F HN -0.369 nan 8.300 nan 0.000 0.465 14 D N 0.654 121.168 120.400 0.189 0.000 2.117 14 D HA 0.021 4.661 4.640 0.000 0.000 0.198 14 D C -0.357 175.979 176.300 0.059 0.000 0.982 14 D CA 1.407 55.471 54.000 0.106 0.000 0.828 14 D CB 0.312 41.132 40.800 0.033 0.000 0.967 14 D HN 0.122 nan 8.370 nan 0.000 0.464 15 L N 0.071 121.283 121.223 -0.018 0.000 2.464 15 L HA 0.462 4.802 4.340 0.000 0.000 0.266 15 L C -1.901 174.780 176.870 -0.316 0.000 0.965 15 L CA -0.523 54.246 54.840 -0.118 0.000 0.833 15 L CB 1.984 44.032 42.059 -0.018 0.000 1.296 15 L HN -0.143 nan 8.230 nan 0.000 0.405 16 I N 5.645 125.912 120.570 -0.504 0.000 2.436 16 I HA 0.438 4.608 4.170 0.000 0.000 0.289 16 I C -0.810 175.101 176.117 -0.344 0.000 1.010 16 I CA -0.446 60.512 61.300 -0.571 0.000 1.098 16 I CB 1.877 39.403 38.000 -0.790 0.000 1.266 16 I HN 0.493 nan 8.210 nan 0.000 0.434 17 I N 7.384 127.809 120.570 -0.241 0.000 2.312 17 I HA 0.310 4.480 4.170 0.000 0.000 0.290 17 I C -0.139 175.910 176.117 -0.114 0.000 1.008 17 I CA -0.214 61.015 61.300 -0.119 0.000 1.226 17 I CB 1.027 38.966 38.000 -0.102 0.000 1.371 17 I HN 0.348 nan 8.210 nan 0.000 0.468 18 I N 6.782 127.313 120.570 -0.066 0.000 2.294 18 I HA 0.527 4.697 4.170 0.000 0.000 0.295 18 I C 0.645 176.711 176.117 -0.085 0.000 1.098 18 I CA -0.162 61.075 61.300 -0.105 0.000 1.277 18 I CB 0.108 38.026 38.000 -0.137 0.000 1.434 18 I HN 0.804 nan 8.210 nan 0.000 0.498 19 G N 3.653 112.402 108.800 -0.085 0.000 3.438 19 G HA2 0.023 3.983 3.960 0.000 0.000 0.684 19 G HA3 0.023 3.983 3.960 0.000 0.000 0.684 19 G C -0.019 174.848 174.900 -0.055 0.000 1.192 19 G CA -0.579 44.488 45.100 -0.055 0.000 1.013 19 G HN 0.921 nan 8.290 nan 0.000 0.530 20 G N 0.820 109.587 108.800 -0.055 0.000 3.782 20 G HA2 0.652 4.612 3.960 0.000 0.000 0.288 20 G HA3 0.652 4.612 3.960 0.000 0.000 0.288 20 G C 0.903 175.704 174.900 -0.165 0.000 1.300 20 G CA 0.920 45.949 45.100 -0.118 0.000 1.261 20 G HN 1.222 nan 8.290 nan 0.000 0.591 21 G N -0.032 108.700 108.800 -0.114 0.000 2.543 21 G HA2 0.356 4.316 3.960 0.000 0.000 0.267 21 G HA3 0.356 4.316 3.960 0.000 0.000 0.267 21 G C 1.219 176.026 174.900 -0.154 0.000 1.406 21 G CA 0.284 45.315 45.100 -0.114 0.000 1.048 21 G HN 0.175 nan 8.290 nan 0.000 0.548 22 S N -0.343 115.293 115.700 -0.107 0.000 2.353 22 S HA -0.135 4.335 4.470 0.000 0.000 0.222 22 S C 2.481 177.047 174.600 -0.058 0.000 1.035 22 S CA 1.810 59.957 58.200 -0.088 0.000 1.025 22 S CB -0.716 62.461 63.200 -0.038 0.000 0.902 22 S HN 0.773 nan 8.310 nan 0.000 0.440 23 G N 1.022 109.804 108.800 -0.030 0.000 2.404 23 G HA2 0.041 4.001 3.960 0.000 0.000 0.215 23 G HA3 0.041 4.001 3.960 0.000 0.000 0.215 23 G C 1.427 176.313 174.900 -0.024 0.000 1.174 23 G CA 0.900 45.993 45.100 -0.011 0.000 0.780 23 G HN 0.567 nan 8.290 nan 0.000 0.537 24 G N 1.380 110.156 108.800 -0.040 0.000 2.721 24 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 24 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 24 G C 1.763 176.622 174.900 -0.070 0.000 1.265 24 G CA 1.073 46.139 45.100 -0.056 0.000 0.796 24 G HN 0.400 nan 8.290 nan 0.000 0.620 25 L N 0.999 122.154 121.223 -0.112 0.000 2.187 25 L HA -0.060 4.280 4.340 0.000 0.000 0.213 25 L C 3.353 180.204 176.870 -0.033 0.000 1.100 25 L CA 0.847 55.626 54.840 -0.102 0.000 0.765 25 L CB -0.422 41.516 42.059 -0.202 0.000 0.904 25 L HN 0.364 nan 8.230 nan 0.000 0.437 26 A N 0.189 122.993 122.820 -0.026 0.000 1.855 26 A HA -0.105 4.215 4.320 0.000 0.000 0.215 26 A C 2.578 180.166 177.584 0.007 0.000 1.191 26 A CA 1.611 53.650 52.037 0.003 0.000 0.613 26 A CB -0.718 18.282 19.000 0.000 0.000 0.829 26 A HN 0.357 nan 8.150 nan 0.000 0.442 27 A N -0.071 122.750 122.820 0.001 0.000 1.858 27 A HA 0.171 4.491 4.320 0.000 0.000 0.216 27 A C 2.546 180.138 177.584 0.012 0.000 1.190 27 A CA 2.283 54.329 52.037 0.014 0.000 0.617 27 A CB -1.265 17.740 19.000 0.008 0.000 0.827 27 A HN 1.129 nan 8.150 nan 0.000 0.443 28 A N 0.778 123.587 122.820 -0.019 0.000 1.859 28 A HA -0.298 4.022 4.320 0.000 0.000 0.218 28 A C 2.192 179.762 177.584 -0.023 0.000 1.209 28 A CA 2.712 54.724 52.037 -0.041 0.000 0.639 28 A CB -0.647 18.313 19.000 -0.066 0.000 0.835 28 A HN 0.568 nan 8.150 nan 0.000 0.450 29 K N -0.253 120.140 120.400 -0.010 0.000 2.209 29 K HA -0.215 4.105 4.320 0.000 0.000 0.204 29 K C 1.658 178.260 176.600 0.002 0.000 1.048 29 K CA 2.171 58.456 56.287 -0.004 0.000 0.940 29 K CB -0.186 32.321 32.500 0.012 0.000 0.729 29 K HN 0.409 nan 8.250 nan 0.000 0.451 30 E N 0.718 120.935 120.200 0.029 0.000 2.112 30 E HA 0.052 4.402 4.350 0.000 0.000 0.190 30 E C 1.799 178.482 176.600 0.138 0.000 0.979 30 E CA 1.323 57.764 56.400 0.069 0.000 0.814 30 E CB -0.207 29.549 29.700 0.093 0.000 0.762 30 E HN 0.387 nan 8.360 nan 0.000 0.460 31 A N 0.615 123.506 122.820 0.118 0.000 2.015 31 A HA -0.002 4.318 4.320 0.000 0.000 0.219 31 A C 2.343 179.957 177.584 0.050 0.000 1.163 31 A CA 1.655 53.766 52.037 0.123 0.000 0.646 31 A CB -0.751 18.240 19.000 -0.015 0.000 0.806 31 A HN 0.333 nan 8.150 nan 0.000 0.448 32 A N 0.152 122.970 122.820 -0.004 0.000 1.933 32 A HA -0.157 4.163 4.320 0.000 0.000 0.218 32 A C 2.028 179.573 177.584 -0.065 0.000 1.175 32 A CA 1.704 53.719 52.037 -0.037 0.000 0.628 32 A CB -0.429 18.548 19.000 -0.039 0.000 0.814 32 A HN 0.549 nan 8.150 nan 0.000 0.444 33 K N -1.219 119.104 120.400 -0.128 0.000 2.160 33 K HA -0.166 4.154 4.320 0.000 0.000 0.206 33 K C 0.676 177.039 176.600 -0.394 0.000 1.047 33 K CA 1.608 57.706 56.287 -0.316 0.000 0.930 33 K CB -0.350 31.840 32.500 -0.518 0.000 0.720 33 K HN 0.590 nan 8.250 nan 0.000 0.450 34 F N 0.923 120.858 119.950 -0.026 0.000 2.664 34 F HA 0.056 4.583 4.527 0.000 0.000 0.301 34 F C -0.149 175.623 175.800 -0.047 0.000 1.126 34 F CA -0.421 57.570 58.000 -0.014 0.000 1.373 34 F CB -0.221 38.799 39.000 0.033 0.000 1.042 34 F HN 0.018 nan 8.300 nan 0.000 0.535 35 D N 1.983 122.410 120.400 0.046 0.000 3.038 35 D HA -0.194 4.446 4.640 0.000 0.000 0.229 35 D C -0.669 175.634 176.300 0.004 0.000 1.182 35 D CA 0.627 54.638 54.000 0.018 0.000 0.852 35 D CB -0.207 40.609 40.800 0.027 0.000 0.932 35 D HN 0.035 nan 8.370 nan 0.000 0.406 36 K N 1.693 122.064 120.400 -0.048 0.000 2.477 36 K HA 0.383 4.703 4.320 0.000 0.000 0.255 36 K C -0.053 176.530 176.600 -0.028 0.000 0.952 36 K CA -0.897 55.337 56.287 -0.089 0.000 0.826 36 K CB 1.386 33.692 32.500 -0.323 0.000 1.331 36 K HN 0.096 nan 8.250 nan 0.000 0.437 37 K N 1.504 121.935 120.400 0.052 0.000 2.349 37 K HA 0.284 4.604 4.320 0.000 0.000 0.289 37 K C -0.199 176.519 176.600 0.196 0.000 1.064 37 K CA -0.349 56.060 56.287 0.205 0.000 0.947 37 K CB 0.463 33.135 32.500 0.286 0.000 1.007 37 K HN 0.180 nan 8.250 nan 0.000 0.478 38 V N 4.322 124.254 119.914 0.029 0.000 2.680 38 V HA 0.467 4.587 4.120 0.000 0.000 0.309 38 V C -0.361 175.408 176.094 -0.541 0.000 1.052 38 V CA -0.953 61.207 62.300 -0.233 0.000 0.908 38 V CB 1.893 33.614 31.823 -0.170 0.000 1.001 38 V HN 0.783 nan 8.190 nan 0.000 0.431 39 M N 3.828 122.945 119.600 -0.806 0.000 2.327 39 M HA 0.637 5.117 4.480 0.000 0.000 0.298 39 M C -1.866 174.157 176.300 -0.461 0.000 1.065 39 M CA -0.569 54.240 55.300 -0.818 0.000 0.916 39 M CB 2.115 33.819 32.600 -1.492 0.000 1.630 39 M HN 0.480 nan 8.290 nan 0.000 0.442 40 V N 5.883 125.640 119.914 -0.261 0.000 2.394 40 V HA 0.433 4.553 4.120 0.000 0.000 0.282 40 V C -0.436 175.620 176.094 -0.063 0.000 1.031 40 V CA -0.603 61.620 62.300 -0.129 0.000 0.881 40 V CB 1.489 33.287 31.823 -0.042 0.000 0.982 40 V HN 0.752 nan 8.190 nan 0.000 0.451 41 L N 4.526 125.688 121.223 -0.100 0.000 2.265 41 L HA 0.569 4.909 4.340 0.000 0.000 0.289 41 L C -0.546 176.338 176.870 0.024 0.000 1.033 41 L CA -0.119 54.683 54.840 -0.063 0.000 0.814 41 L CB 1.372 43.350 42.059 -0.134 0.000 1.203 41 L HN 0.606 nan 8.230 nan 0.000 0.423 42 D N 2.577 123.078 120.400 0.168 0.000 2.498 42 D HA 0.598 5.238 4.640 0.000 0.000 0.247 42 D C -1.572 174.853 176.300 0.208 0.000 1.070 42 D CA -0.139 53.957 54.000 0.161 0.000 0.842 42 D CB 1.788 42.690 40.800 0.170 0.000 1.361 42 D HN 0.217 nan 8.370 nan 0.000 0.484 43 F N 3.224 123.171 119.950 -0.005 0.000 2.604 43 F HA 0.406 4.933 4.527 0.000 0.000 0.316 43 F C -1.501 174.283 175.800 -0.027 0.000 1.136 43 F CA -0.756 57.247 58.000 0.005 0.000 0.989 43 F CB 1.559 40.606 39.000 0.080 0.000 1.258 43 F HN 0.128 nan 8.300 nan 0.000 0.451 44 V N 4.560 124.137 119.914 -0.562 0.000 2.304 44 V HA 0.198 4.318 4.120 0.000 0.000 0.262 44 V C 0.293 176.125 176.094 -0.437 0.000 1.061 44 V CA -0.409 61.571 62.300 -0.534 0.000 0.872 44 V CB 0.899 32.150 31.823 -0.954 0.000 1.077 44 V HN 0.802 nan 8.190 nan 0.000 0.480 45 T N 5.603 120.166 114.554 0.016 0.000 2.829 45 T HA 0.226 4.576 4.350 0.000 0.000 0.293 45 T C -2.016 172.627 174.700 -0.096 0.000 0.970 45 T CA -0.918 61.257 62.100 0.125 0.000 1.168 45 T CB 0.640 69.630 68.868 0.204 0.000 0.911 45 T HN 0.413 nan 8.240 nan 0.000 0.535 46 P HA 0.185 nan 4.420 nan 0.000 0.269 46 P C 0.456 177.742 177.300 -0.022 0.000 1.215 46 P CA -0.365 62.661 63.100 -0.123 0.000 0.780 46 P CB 0.310 31.972 31.700 -0.063 0.000 0.898 47 T N -0.312 114.262 114.554 0.033 0.000 2.813 47 T HA 0.156 4.506 4.350 0.000 0.000 0.297 47 T C -1.653 173.098 174.700 0.086 0.000 1.036 47 T CA -1.220 60.957 62.100 0.129 0.000 1.044 47 T CB -0.366 68.635 68.868 0.223 0.000 0.993 47 T HN 0.164 nan 8.240 nan 0.000 0.535 48 P HA -0.150 nan 4.420 nan 0.000 0.216 48 P C 1.213 178.527 177.300 0.023 0.000 1.167 48 P CA 1.339 64.439 63.100 -0.000 0.000 0.933 48 P CB -0.212 31.445 31.700 -0.072 0.000 0.793 49 L N -2.365 118.901 121.223 0.071 0.000 2.675 49 L HA 0.238 4.578 4.340 0.000 0.000 0.239 49 L C 1.247 178.165 176.870 0.080 0.000 1.151 49 L CA 0.934 55.819 54.840 0.076 0.000 0.905 49 L CB -1.358 40.767 42.059 0.109 0.000 1.057 49 L HN 0.121 nan 8.230 nan 0.000 0.435 50 G N -0.385 108.455 108.800 0.068 0.000 2.291 50 G HA2 -0.243 3.717 3.960 0.000 0.000 0.271 50 G HA3 -0.243 3.717 3.960 0.000 0.000 0.271 50 G C 0.142 175.078 174.900 0.061 0.000 1.099 50 G CA 0.162 45.291 45.100 0.048 0.000 0.919 50 G HN 0.271 nan 8.290 nan 0.000 0.496 51 T N 0.014 114.624 114.554 0.094 0.000 2.909 51 T HA 0.748 5.098 4.350 0.000 0.000 0.286 51 T C 0.633 175.340 174.700 0.011 0.000 1.002 51 T CA -0.350 61.840 62.100 0.150 0.000 1.074 51 T CB 2.001 71.053 68.868 0.306 0.000 0.984 51 T HN 0.548 nan 8.240 nan 0.000 0.495 52 R N 0.437 120.965 120.500 0.047 0.000 2.912 52 R HA 0.777 5.117 4.340 0.000 0.000 0.262 52 R C -1.405 174.975 176.300 0.133 0.000 1.057 52 R CA -1.014 54.971 56.100 -0.192 0.000 0.981 52 R CB 1.976 32.180 30.300 -0.160 0.000 1.201 52 R HN 0.850 nan 8.270 nan 0.000 0.484 53 W N -1.562 119.711 121.300 -0.044 0.000 2.926 53 W HA 0.625 5.285 4.660 0.000 0.000 0.361 53 W C -0.828 175.641 176.519 -0.083 0.000 1.195 53 W CA -1.174 56.148 57.345 -0.038 0.000 1.177 53 W CB -0.088 29.367 29.460 -0.009 0.000 1.453 53 W HN 0.688 nan 8.180 nan 0.000 0.571 54 G N 0.407 109.329 108.800 0.203 0.000 2.510 54 G HA2 0.485 4.445 3.960 0.000 0.000 0.280 54 G HA3 0.485 4.445 3.960 0.000 0.000 0.280 54 G C -1.073 173.842 174.900 0.025 0.000 1.386 54 G CA -1.069 44.038 45.100 0.012 0.000 1.047 54 G HN 0.829 nan 8.290 nan 0.000 0.527 55 L N 0.111 121.266 121.223 -0.113 0.000 2.485 55 L HA 0.440 4.780 4.340 0.000 0.000 0.275 55 L C 1.347 178.118 176.870 -0.166 0.000 1.207 55 L CA 2.158 56.882 54.840 -0.193 0.000 0.855 55 L CB 0.912 42.721 42.059 -0.417 0.000 1.114 55 L HN 1.132 nan 8.230 nan 0.000 0.485 56 G N 1.420 110.064 108.800 -0.260 0.000 2.901 56 G HA2 0.329 4.289 3.960 0.000 0.000 0.194 56 G HA3 0.329 4.289 3.960 0.000 0.000 0.194 56 G C 0.705 175.451 174.900 -0.256 0.000 1.020 56 G CA 0.127 44.973 45.100 -0.423 0.000 0.787 56 G HN 1.799 nan 8.290 nan 0.000 0.477 57 G N -0.968 107.798 108.800 -0.056 0.000 2.587 57 G HA2 0.120 4.080 3.960 0.000 0.000 0.212 57 G HA3 0.120 4.080 3.960 0.000 0.000 0.212 57 G C 0.768 175.689 174.900 0.035 0.000 1.327 57 G CA 0.723 45.839 45.100 0.026 0.000 0.898 57 G HN 1.126 nan 8.290 nan 0.000 0.551 58 T N -0.502 114.075 114.554 0.040 0.000 2.770 58 T HA -0.106 4.244 4.350 0.000 0.000 0.263 58 T C 2.428 177.085 174.700 -0.072 0.000 1.039 58 T CA 2.398 64.502 62.100 0.006 0.000 1.142 58 T CB -0.582 68.329 68.868 0.073 0.000 0.868 58 T HN 1.041 nan 8.240 nan 0.000 0.435 59 c N 1.433 120.006 118.600 -0.046 0.000 2.436 59 c HA -0.058 4.512 4.570 0.000 0.000 0.277 59 c C 2.770 176.794 174.090 -0.110 0.000 1.241 59 c CA 0.614 56.908 56.329 -0.058 0.000 1.721 59 c CB -1.241 41.253 42.510 -0.027 0.000 2.043 59 c HN 0.371 nan 8.230 nan 0.000 0.472 60 V N 1.911 121.767 119.914 -0.097 0.000 2.287 60 V HA -0.215 3.905 4.120 0.000 0.000 0.248 60 V C 2.287 178.280 176.094 -0.168 0.000 1.053 60 V CA 2.556 64.802 62.300 -0.090 0.000 1.027 60 V CB -0.697 31.100 31.823 -0.044 0.000 0.646 60 V HN 0.612 nan 8.190 nan 0.000 0.447 61 N N -0.195 118.350 118.700 -0.259 0.000 2.439 61 N HA 0.028 4.768 4.740 0.000 0.000 0.176 61 N C 1.029 176.217 175.510 -0.537 0.000 1.029 61 N CA 1.570 54.362 53.050 -0.430 0.000 0.886 61 N CB 1.102 39.155 38.487 -0.723 0.000 1.057 61 N HN 0.541 nan 8.380 nan 0.000 0.437 62 V N -2.983 116.630 119.914 -0.502 0.000 3.047 62 V HA 0.635 4.755 4.120 0.000 0.000 0.374 62 V C 0.435 176.495 176.094 -0.055 0.000 1.399 62 V CA -0.374 61.768 62.300 -0.264 0.000 1.251 62 V CB 0.538 32.077 31.823 -0.473 0.000 1.228 62 V HN 0.127 nan 8.190 nan 0.000 0.589 63 G N 0.012 108.687 108.800 -0.208 0.000 3.382 63 G HA2 0.233 4.193 3.960 0.000 0.000 0.183 63 G HA3 0.233 4.193 3.960 0.000 0.000 0.183 63 G C 0.958 175.741 174.900 -0.196 0.000 1.246 63 G CA 0.661 45.710 45.100 -0.085 0.000 0.828 63 G HN 0.284 nan 8.290 nan 0.000 0.728 64 c N 0.988 119.529 118.600 -0.099 0.000 2.413 64 c HA -0.013 4.557 4.570 0.000 0.000 0.277 64 c C 2.749 176.707 174.090 -0.220 0.000 1.228 64 c CA 0.474 56.737 56.329 -0.109 0.000 1.731 64 c CB -1.366 41.116 42.510 -0.047 0.000 2.042 64 c HN 0.409 nan 8.230 nan 0.000 0.468 65 I N 2.751 123.199 120.570 -0.203 0.000 2.052 65 I HA -0.141 4.029 4.170 0.000 0.000 0.235 65 I C 0.118 176.039 176.117 -0.326 0.000 1.046 65 I CA 1.841 63.020 61.300 -0.201 0.000 1.308 65 I CB -2.787 35.150 38.000 -0.105 0.000 1.031 65 I HN 0.232 nan 8.210 nan 0.000 0.395 66 P HA -0.167 nan 4.420 nan 0.000 0.221 66 P C 1.619 178.419 177.300 -0.833 0.000 1.150 66 P CA 1.430 64.126 63.100 -0.674 0.000 0.800 66 P CB -0.093 31.057 31.700 -0.916 0.000 0.787 67 K N 1.279 121.184 120.400 -0.825 0.000 2.031 67 K HA -0.149 4.171 4.320 0.000 0.000 0.205 67 K C 2.136 178.532 176.600 -0.340 0.000 1.049 67 K CA 1.543 57.555 56.287 -0.459 0.000 0.939 67 K CB -0.452 31.985 32.500 -0.106 0.000 0.717 67 K HN -0.122 nan 8.250 nan 0.000 0.438 68 K N 1.064 121.261 120.400 -0.339 0.000 2.026 68 K HA -0.052 4.268 4.320 0.000 0.000 0.208 68 K C 2.317 178.750 176.600 -0.277 0.000 1.048 68 K CA 1.222 57.307 56.287 -0.337 0.000 0.929 68 K CB -0.327 31.926 32.500 -0.412 0.000 0.713 68 K HN 0.142 nan 8.250 nan 0.000 0.439 69 L N 0.051 121.086 121.223 -0.313 0.000 1.990 69 L HA -0.245 4.095 4.340 0.000 0.000 0.213 69 L C 2.580 179.264 176.870 -0.311 0.000 1.072 69 L CA 1.802 56.468 54.840 -0.289 0.000 0.755 69 L CB -0.434 41.460 42.059 -0.275 0.000 0.889 69 L HN 0.310 nan 8.230 nan 0.000 0.432 70 M N -1.556 117.774 119.600 -0.450 0.000 2.213 70 M HA -0.216 4.264 4.480 0.000 0.000 0.263 70 M C 2.322 178.371 176.300 -0.418 0.000 1.062 70 M CA 1.344 56.289 55.300 -0.591 0.000 1.105 70 M CB -0.735 31.178 32.600 -1.145 0.000 1.385 70 M HN 0.299 nan 8.290 nan 0.000 0.417 71 H N 0.784 119.612 119.070 -0.404 0.000 2.319 71 H HA -0.214 4.342 4.556 0.000 0.000 0.299 71 H C 2.007 177.287 175.328 -0.079 0.000 1.092 71 H CA 2.370 58.362 56.048 -0.094 0.000 1.302 71 H CB -0.263 29.458 29.762 -0.069 0.000 1.373 71 H HN 0.302 nan 8.280 nan 0.000 0.497 72 Q N 0.497 120.152 119.800 -0.242 0.000 2.084 72 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 72 Q C 2.445 178.328 176.000 -0.195 0.000 0.978 72 Q CA 2.063 57.696 55.803 -0.284 0.000 0.844 72 Q CB -0.856 27.745 28.738 -0.228 0.000 0.898 72 Q HN 0.535 nan 8.270 nan 0.000 0.426 73 A N 0.572 123.299 122.820 -0.155 0.000 1.903 73 A HA -0.193 4.127 4.320 0.000 0.000 0.219 73 A C 2.338 179.868 177.584 -0.088 0.000 1.191 73 A CA 2.427 54.401 52.037 -0.104 0.000 0.638 73 A CB -1.424 17.518 19.000 -0.096 0.000 0.823 73 A HN 0.588 nan 8.150 nan 0.000 0.451 74 A N -0.345 122.444 122.820 -0.052 0.000 1.858 74 A HA -0.083 4.237 4.320 0.000 0.000 0.216 74 A C 2.197 179.763 177.584 -0.031 0.000 1.190 74 A CA 1.575 53.616 52.037 0.007 0.000 0.617 74 A CB -0.726 18.365 19.000 0.152 0.000 0.827 74 A HN 0.494 nan 8.150 nan 0.000 0.443 75 L N -0.712 120.450 121.223 -0.101 0.000 2.043 75 L HA -0.234 4.106 4.340 0.000 0.000 0.212 75 L C 2.612 179.435 176.870 -0.079 0.000 1.075 75 L CA 1.336 56.110 54.840 -0.111 0.000 0.752 75 L CB -0.617 41.312 42.059 -0.217 0.000 0.891 75 L HN 0.395 nan 8.230 nan 0.000 0.432 76 L N -0.600 120.570 121.223 -0.089 0.000 2.131 76 L HA -0.145 4.195 4.340 0.000 0.000 0.210 76 L C 2.656 179.498 176.870 -0.047 0.000 1.092 76 L CA 1.231 56.027 54.840 -0.074 0.000 0.759 76 L CB -1.026 40.987 42.059 -0.077 0.000 0.903 76 L HN 0.324 nan 8.230 nan 0.000 0.435 77 G N -0.900 107.881 108.800 -0.031 0.000 2.418 77 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 77 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 77 G C 1.504 176.398 174.900 -0.009 0.000 1.158 77 G CA 0.629 45.724 45.100 -0.009 0.000 0.771 77 G HN 0.249 nan 8.290 nan 0.000 0.545 78 Q N 1.013 120.802 119.800 -0.018 0.000 2.050 78 Q HA 0.052 4.392 4.340 0.000 0.000 0.202 78 Q C 2.738 178.725 176.000 -0.021 0.000 0.980 78 Q CA 2.018 57.807 55.803 -0.023 0.000 0.840 78 Q CB -0.922 27.791 28.738 -0.041 0.000 0.898 78 Q HN 0.366 nan 8.270 nan 0.000 0.424 79 A N 0.492 123.292 122.820 -0.033 0.000 1.892 79 A HA -0.187 4.133 4.320 0.000 0.000 0.218 79 A C 2.175 179.737 177.584 -0.037 0.000 1.188 79 A CA 1.699 53.710 52.037 -0.042 0.000 0.631 79 A CB -0.956 18.000 19.000 -0.073 0.000 0.822 79 A HN 0.466 nan 8.150 nan 0.000 0.447 80 L N -1.023 120.177 121.223 -0.037 0.000 2.013 80 L HA -0.262 4.078 4.340 0.000 0.000 0.212 80 L C 2.625 179.510 176.870 0.025 0.000 1.073 80 L CA 2.162 56.989 54.840 -0.021 0.000 0.753 80 L CB -0.720 41.331 42.059 -0.012 0.000 0.890 80 L HN 0.407 nan 8.230 nan 0.000 0.432 81 K N -0.040 120.378 120.400 0.029 0.000 2.063 81 K HA -0.182 4.138 4.320 0.000 0.000 0.208 81 K C 1.749 178.399 176.600 0.083 0.000 1.048 81 K CA 1.661 57.977 56.287 0.049 0.000 0.928 81 K CB -0.090 32.430 32.500 0.033 0.000 0.713 81 K HN 0.270 nan 8.250 nan 0.000 0.442 82 D N -0.140 120.314 120.400 0.091 0.000 2.178 82 D HA -0.117 4.523 4.640 0.000 0.000 0.202 82 D C 1.921 178.390 176.300 0.282 0.000 0.974 82 D CA 1.389 55.495 54.000 0.176 0.000 0.841 82 D CB -0.243 40.658 40.800 0.168 0.000 0.953 82 D HN 0.197 nan 8.370 nan 0.000 0.478 83 S N 0.289 116.118 115.700 0.215 0.000 2.469 83 S HA -0.172 4.298 4.470 0.000 0.000 0.238 83 S C 1.895 176.750 174.600 0.424 0.000 0.998 83 S CA 0.607 59.007 58.200 0.334 0.000 0.957 83 S CB -0.127 63.140 63.200 0.111 0.000 0.764 83 S HN 0.155 nan 8.310 nan 0.000 0.514 84 R N 1.998 122.658 120.500 0.266 0.000 2.082 84 R HA -0.052 4.288 4.340 0.000 0.000 0.234 84 R C 1.845 178.243 176.300 0.163 0.000 1.136 84 R CA 1.887 58.106 56.100 0.197 0.000 0.935 84 R CB -0.422 29.955 30.300 0.128 0.000 0.842 84 R HN 0.484 nan 8.270 nan 0.000 0.430 85 N N -0.383 118.400 118.700 0.138 0.000 2.453 85 N HA -0.158 4.582 4.740 0.000 0.000 0.183 85 N C 0.796 176.283 175.510 -0.039 0.000 1.041 85 N CA 0.985 54.050 53.050 0.026 0.000 0.900 85 N CB -0.015 38.452 38.487 -0.034 0.000 0.961 85 N HN 0.371 nan 8.380 nan 0.000 0.443 86 Y N -0.007 120.358 120.300 0.109 0.000 2.471 86 Y HA 0.210 4.760 4.550 0.000 0.000 0.286 86 Y C 1.707 177.588 175.900 -0.032 0.000 1.188 86 Y CA 0.248 58.404 58.100 0.093 0.000 1.286 86 Y CB 0.209 38.792 38.460 0.204 0.000 1.072 86 Y HN 0.127 nan 8.280 nan 0.000 0.517 87 G N -1.752 107.086 108.800 0.063 0.000 2.163 87 G HA2 -0.249 3.711 3.960 0.000 0.000 0.213 87 G HA3 -0.249 3.711 3.960 0.000 0.000 0.213 87 G C -0.360 174.416 174.900 -0.208 0.000 0.991 87 G CA -0.662 44.368 45.100 -0.116 0.000 0.653 87 G HN 0.263 nan 8.290 nan 0.000 0.518 88 W N 1.658 123.003 121.300 0.076 0.000 2.345 88 W HA 0.595 5.255 4.660 0.000 0.000 0.308 88 W C 0.993 177.537 176.519 0.042 0.000 1.273 88 W CA -0.636 56.741 57.345 0.053 0.000 1.243 88 W CB 0.695 30.186 29.460 0.052 0.000 1.260 88 W HN -0.015 nan 8.180 nan 0.000 0.509 89 K N 3.929 124.455 120.400 0.211 0.000 3.000 89 K HA 0.046 4.367 4.320 0.000 0.000 0.265 89 K C 0.019 176.708 176.600 0.148 0.000 1.260 89 K CA -0.439 55.930 56.287 0.135 0.000 1.209 89 K CB -0.299 32.251 32.500 0.083 0.000 1.484 89 K HN 0.189 nan 8.250 nan 0.000 0.283 90 L N 2.431 123.754 121.223 0.167 0.000 2.540 90 L HA -0.055 4.285 4.340 0.000 0.000 0.276 90 L C 0.876 177.796 176.870 0.082 0.000 1.212 90 L CA 0.718 55.627 54.840 0.116 0.000 0.893 90 L CB 0.089 42.213 42.059 0.109 0.000 1.138 90 L HN 0.392 nan 8.230 nan 0.000 0.491 91 E N 2.987 123.226 120.200 0.064 0.000 2.563 91 E HA -0.098 4.252 4.350 0.000 0.000 0.260 91 E C 0.534 177.163 176.600 0.048 0.000 1.391 91 E CA -0.085 56.344 56.400 0.050 0.000 1.079 91 E CB 0.315 30.040 29.700 0.041 0.000 0.984 91 E HN 0.559 nan 8.360 nan 0.000 0.563 92 D N -0.417 120.007 120.400 0.040 0.000 2.120 92 D HA -0.027 4.613 4.640 0.000 0.000 0.202 92 D C -0.222 176.101 176.300 0.038 0.000 0.972 92 D CA 1.093 55.116 54.000 0.038 0.000 0.837 92 D CB 0.526 41.345 40.800 0.031 0.000 0.989 92 D HN 0.262 nan 8.370 nan 0.000 0.469 93 T N 0.454 115.030 114.554 0.037 0.000 2.971 93 T HA 0.395 4.745 4.350 0.000 0.000 0.304 93 T C -0.400 174.324 174.700 0.040 0.000 1.038 93 T CA -0.714 61.409 62.100 0.039 0.000 1.007 93 T CB 2.830 71.720 68.868 0.037 0.000 1.055 93 T HN -0.280 nan 8.240 nan 0.000 0.451 94 V N 3.242 123.182 119.914 0.043 0.000 2.481 94 V HA 0.450 4.570 4.120 0.000 0.000 0.286 94 V C 0.329 176.461 176.094 0.063 0.000 1.042 94 V CA -0.788 61.539 62.300 0.046 0.000 0.928 94 V CB 1.424 33.270 31.823 0.039 0.000 0.986 94 V HN 0.720 nan 8.190 nan 0.000 0.462 95 K N 2.365 122.804 120.400 0.066 0.000 2.095 95 K HA 0.433 4.753 4.320 0.000 0.000 0.252 95 K C -0.445 176.231 176.600 0.127 0.000 0.977 95 K CA -0.700 55.642 56.287 0.091 0.000 0.900 95 K CB 1.001 33.543 32.500 0.069 0.000 1.060 95 K HN 0.768 nan 8.250 nan 0.000 0.449 96 H N 1.064 120.172 119.070 0.062 0.000 2.499 96 H HA 0.159 4.715 4.556 0.000 0.000 0.340 96 H C -1.363 174.024 175.328 0.098 0.000 1.148 96 H CA -0.421 55.672 56.048 0.075 0.000 1.215 96 H CB 1.763 31.584 29.762 0.098 0.000 1.529 96 H HN 0.535 nan 8.280 nan 0.000 0.510 97 D N 5.067 125.070 120.400 -0.662 0.000 2.461 97 D HA -0.031 4.609 4.640 0.000 0.000 0.240 97 D C 1.038 177.119 176.300 -0.365 0.000 1.094 97 D CA -0.546 53.261 54.000 -0.322 0.000 0.868 97 D CB 0.103 40.789 40.800 -0.190 0.000 1.062 97 D HN 0.645 nan 8.370 nan 0.000 0.530 98 W N 4.890 126.103 121.300 -0.145 0.000 2.304 98 W HA -0.224 4.436 4.660 0.000 0.000 0.315 98 W C 1.038 177.567 176.519 0.017 0.000 1.233 98 W CA 1.529 58.909 57.345 0.058 0.000 1.261 98 W CB 0.276 29.815 29.460 0.132 0.000 1.150 98 W HN 0.516 nan 8.180 nan 0.000 0.494 99 E N 0.469 120.757 120.200 0.147 0.000 2.051 99 E HA -0.271 4.079 4.350 0.000 0.000 0.192 99 E C 1.909 178.470 176.600 -0.064 0.000 0.991 99 E CA 1.547 57.991 56.400 0.074 0.000 0.799 99 E CB -0.757 29.023 29.700 0.134 0.000 0.748 99 E HN 0.067 nan 8.360 nan 0.000 0.449 100 K N 1.571 121.921 120.400 -0.083 0.000 2.074 100 K HA -0.170 4.150 4.320 0.000 0.000 0.209 100 K C 2.112 178.623 176.600 -0.148 0.000 1.048 100 K CA 1.489 57.713 56.287 -0.105 0.000 0.926 100 K CB -0.336 32.096 32.500 -0.113 0.000 0.713 100 K HN 0.154 nan 8.250 nan 0.000 0.444 101 M N 0.174 119.642 119.600 -0.220 0.000 2.062 101 M HA -0.182 4.298 4.480 0.000 0.000 0.259 101 M C 1.871 178.000 176.300 -0.284 0.000 1.076 101 M CA 2.646 57.811 55.300 -0.225 0.000 1.122 101 M CB -0.617 31.875 32.600 -0.181 0.000 1.312 101 M HN 0.376 nan 8.290 nan 0.000 0.412 102 T N -1.862 112.416 114.554 -0.460 0.000 2.897 102 T HA -0.197 4.153 4.350 0.000 0.000 0.271 102 T C 1.595 176.195 174.700 -0.167 0.000 1.084 102 T CA 1.688 63.559 62.100 -0.381 0.000 1.123 102 T CB -0.694 67.886 68.868 -0.479 0.000 0.865 102 T HN 0.629 nan 8.240 nan 0.000 0.496 103 E N 1.210 121.333 120.200 -0.128 0.000 2.031 103 E HA -0.142 4.208 4.350 0.000 0.000 0.193 103 E C 2.337 178.904 176.600 -0.054 0.000 0.994 103 E CA 1.441 57.806 56.400 -0.059 0.000 0.800 103 E CB -0.218 29.457 29.700 -0.041 0.000 0.752 103 E HN 0.612 nan 8.360 nan 0.000 0.447 104 S N 0.253 115.907 115.700 -0.077 0.000 2.368 104 S HA -0.140 4.330 4.470 0.000 0.000 0.225 104 S C 2.119 176.690 174.600 -0.048 0.000 1.030 104 S CA 1.180 59.343 58.200 -0.060 0.000 0.999 104 S CB -0.253 62.900 63.200 -0.079 0.000 0.844 104 S HN 0.143 nan 8.310 nan 0.000 0.459 105 V N 2.199 122.061 119.914 -0.087 0.000 2.255 105 V HA -0.209 3.911 4.120 0.000 0.000 0.247 105 V C 2.714 178.791 176.094 -0.028 0.000 1.051 105 V CA 1.605 63.856 62.300 -0.083 0.000 1.018 105 V CB -0.765 30.967 31.823 -0.151 0.000 0.641 105 V HN 0.396 nan 8.190 nan 0.000 0.445 106 Q N 0.159 119.943 119.800 -0.027 0.000 2.061 106 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 106 Q C 2.191 178.207 176.000 0.025 0.000 0.984 106 Q CA 1.532 57.340 55.803 0.007 0.000 0.846 106 Q CB -0.889 27.864 28.738 0.025 0.000 0.902 106 Q HN 0.683 nan 8.270 nan 0.000 0.421 107 N N 0.015 118.729 118.700 0.023 0.000 2.137 107 N HA -0.213 4.527 4.740 0.000 0.000 0.190 107 N C 1.745 177.285 175.510 0.050 0.000 1.017 107 N CA 1.329 54.399 53.050 0.033 0.000 0.859 107 N CB -0.160 38.338 38.487 0.019 0.000 1.002 107 N HN 0.363 nan 8.380 nan 0.000 0.428 108 H N 1.062 120.110 119.070 -0.036 0.000 2.343 108 H HA 0.131 4.687 4.556 0.000 0.000 0.303 108 H C 2.196 177.511 175.328 -0.021 0.000 1.068 108 H CA 1.042 57.066 56.048 -0.041 0.000 1.359 108 H CB -0.234 29.484 29.762 -0.073 0.000 1.402 108 H HN 0.070 nan 8.280 nan 0.000 0.515 109 I N 0.125 120.645 120.570 -0.084 0.000 2.113 109 I HA -0.315 3.855 4.170 0.000 0.000 0.242 109 I C 2.753 178.833 176.117 -0.062 0.000 1.064 109 I CA 1.556 62.793 61.300 -0.105 0.000 1.320 109 I CB -0.844 37.123 38.000 -0.055 0.000 1.028 109 I HN 0.499 nan 8.210 nan 0.000 0.406 110 G N 0.531 109.342 108.800 0.018 0.000 2.513 110 G HA2 -0.376 3.584 3.960 0.000 0.000 0.219 110 G HA3 -0.376 3.584 3.960 0.000 0.000 0.219 110 G C 1.754 176.751 174.900 0.162 0.000 1.160 110 G CA 1.489 46.667 45.100 0.130 0.000 0.767 110 G HN 0.540 nan 8.290 nan 0.000 0.571 111 S N 0.142 115.854 115.700 0.019 0.000 2.423 111 S HA 0.107 4.577 4.470 0.000 0.000 0.231 111 S C 2.329 176.892 174.600 -0.061 0.000 1.014 111 S CA 0.951 59.151 58.200 -0.000 0.000 0.965 111 S CB -0.234 62.925 63.200 -0.068 0.000 0.785 111 S HN 0.328 nan 8.310 nan 0.000 0.495 112 L N 1.512 122.638 121.223 -0.162 0.000 2.044 112 L HA -0.069 4.271 4.340 0.000 0.000 0.205 112 L C 2.515 179.413 176.870 0.046 0.000 1.075 112 L CA 1.561 56.321 54.840 -0.133 0.000 0.747 112 L CB -1.062 40.916 42.059 -0.135 0.000 0.903 112 L HN 0.392 nan 8.230 nan 0.000 0.435 113 N N -0.322 118.413 118.700 0.057 0.000 2.027 113 N HA -0.271 4.469 4.740 0.000 0.000 0.200 113 N C 1.334 176.804 175.510 -0.067 0.000 1.042 113 N CA 2.015 55.061 53.050 -0.007 0.000 0.871 113 N CB -0.347 38.080 38.487 -0.100 0.000 1.063 113 N HN 0.272 nan 8.380 nan 0.000 0.438 114 W N 0.587 121.883 121.300 -0.007 0.000 2.982 114 W HA 0.116 4.776 4.660 -0.000 0.000 0.239 114 W C 1.983 178.466 176.519 -0.061 0.000 1.303 114 W CA 0.094 57.425 57.345 -0.022 0.000 1.448 114 W CB -0.282 29.166 29.460 -0.021 0.000 1.133 114 W HN 0.205 nan 8.180 nan 0.000 0.698 115 G N -1.513 107.317 108.800 0.051 0.000 2.559 115 G HA2 -0.167 3.793 3.960 0.000 0.000 0.209 115 G HA3 -0.167 3.793 3.960 0.000 0.000 0.209 115 G C 0.971 175.770 174.900 -0.169 0.000 1.151 115 G CA 0.202 45.240 45.100 -0.104 0.000 0.824 115 G HN 0.194 nan 8.290 nan 0.000 0.543 116 Y N 0.706 120.948 120.300 -0.096 0.000 2.242 116 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 116 Y C 2.889 178.674 175.900 -0.191 0.000 1.137 116 Y CA 1.335 59.346 58.100 -0.147 0.000 1.181 116 Y CB -0.164 38.182 38.460 -0.189 0.000 0.989 116 Y HN 0.068 nan 8.280 nan 0.000 0.527 117 R N -0.130 120.331 120.500 -0.066 0.000 2.081 117 R HA -0.142 4.198 4.340 0.000 0.000 0.235 117 R C 2.051 178.346 176.300 -0.008 0.000 1.131 117 R CA 1.596 57.617 56.100 -0.133 0.000 0.960 117 R CB -0.511 29.677 30.300 -0.185 0.000 0.856 117 R HN 0.175 nan 8.270 nan 0.000 0.436 118 V N 0.828 120.765 119.914 0.039 0.000 2.295 118 V HA -0.228 3.892 4.120 0.000 0.000 0.246 118 V C 2.431 178.529 176.094 0.007 0.000 1.049 118 V CA 1.920 64.247 62.300 0.045 0.000 1.024 118 V CB -0.756 31.096 31.823 0.049 0.000 0.648 118 V HN 0.564 nan 8.190 nan 0.000 0.447 119 A N -0.264 122.542 122.820 -0.023 0.000 1.917 119 A HA -0.209 4.111 4.320 0.000 0.000 0.219 119 A C 2.228 179.806 177.584 -0.010 0.000 1.182 119 A CA 2.015 54.034 52.037 -0.030 0.000 0.633 119 A CB -0.578 18.388 19.000 -0.056 0.000 0.819 119 A HN 0.507 nan 8.150 nan 0.000 0.448 120 L N -1.420 119.797 121.223 -0.009 0.000 2.017 120 L HA -0.188 4.152 4.340 0.000 0.000 0.208 120 L C 2.847 179.724 176.870 0.011 0.000 1.073 120 L CA 1.797 56.630 54.840 -0.011 0.000 0.745 120 L CB -0.573 41.463 42.059 -0.039 0.000 0.894 120 L HN 0.474 nan 8.230 nan 0.000 0.432 121 R N 0.170 120.687 120.500 0.027 0.000 2.080 121 R HA -0.193 4.147 4.340 0.000 0.000 0.236 121 R C 2.252 178.566 176.300 0.024 0.000 1.137 121 R CA 1.644 57.769 56.100 0.041 0.000 0.943 121 R CB -0.059 30.276 30.300 0.058 0.000 0.846 121 R HN 0.306 nan 8.270 nan 0.000 0.431 122 E N 0.657 120.864 120.200 0.013 0.000 2.085 122 E HA -0.172 4.178 4.350 0.000 0.000 0.194 122 E C 1.686 178.283 176.600 -0.004 0.000 0.994 122 E CA 1.163 57.564 56.400 0.002 0.000 0.801 122 E CB -0.049 29.646 29.700 -0.007 0.000 0.743 122 E HN 0.260 nan 8.360 nan 0.000 0.453 123 K N 0.555 120.949 120.400 -0.009 0.000 2.487 123 K HA 0.045 4.365 4.320 0.000 0.000 0.192 123 K C 0.533 177.128 176.600 -0.009 0.000 1.027 123 K CA 0.028 56.305 56.287 -0.017 0.000 1.054 123 K CB 0.266 32.752 32.500 -0.024 0.000 0.824 123 K HN 0.114 nan 8.250 nan 0.000 0.510 124 K N -0.326 120.077 120.400 0.005 0.000 3.467 124 K HA -0.122 4.198 4.320 0.000 0.000 0.309 124 K C -0.367 176.246 176.600 0.022 0.000 1.350 124 K CA 0.307 56.605 56.287 0.019 0.000 0.934 124 K CB -1.537 30.974 32.500 0.018 0.000 1.312 124 K HN -0.071 nan 8.250 nan 0.000 0.461 125 V N 1.505 121.421 119.914 0.003 0.000 2.715 125 V HA 0.078 4.198 4.120 0.000 0.000 0.299 125 V C 0.880 176.977 176.094 0.005 0.000 1.054 125 V CA -0.318 61.971 62.300 -0.019 0.000 1.077 125 V CB 1.524 33.319 31.823 -0.046 0.000 0.972 125 V HN 0.005 nan 8.190 nan 0.000 0.484 126 V N 5.187 125.083 119.914 -0.029 0.000 2.406 126 V HA 0.196 4.316 4.120 0.000 0.000 0.272 126 V C -0.437 175.656 176.094 -0.001 0.000 1.043 126 V CA -0.438 61.867 62.300 0.008 0.000 0.915 126 V CB 0.774 32.634 31.823 0.061 0.000 0.988 126 V HN 0.711 nan 8.190 nan 0.000 0.466 127 Y N 4.517 124.767 120.300 -0.083 0.000 2.328 127 Y HA 0.665 5.215 4.550 0.000 0.000 0.337 127 Y C -0.189 175.665 175.900 -0.076 0.000 1.008 127 Y CA -1.363 56.680 58.100 -0.096 0.000 1.129 127 Y CB 1.519 39.936 38.460 -0.072 0.000 1.185 127 Y HN 0.686 nan 8.280 nan 0.000 0.476 128 E N 4.774 124.686 120.200 -0.481 0.000 2.244 128 E HA 0.192 4.542 4.350 0.000 0.000 0.260 128 E C -1.086 175.132 176.600 -0.636 0.000 0.884 128 E CA -0.339 55.759 56.400 -0.504 0.000 0.777 128 E CB 0.531 30.066 29.700 -0.276 0.000 1.197 128 E HN 0.717 nan 8.360 nan 0.000 0.416 129 N N 3.420 121.680 118.700 -0.733 0.000 2.671 129 N HA 0.336 5.076 4.740 0.000 0.000 0.274 129 N C -1.261 174.270 175.510 0.036 0.000 1.188 129 N CA 0.180 53.008 53.050 -0.371 0.000 1.065 129 N CB 0.029 38.331 38.487 -0.309 0.000 1.415 129 N HN 0.396 nan 8.380 nan 0.000 0.511 130 A N 2.869 125.749 122.820 0.101 0.000 2.594 130 A HA 0.240 4.560 4.320 0.000 0.000 0.295 130 A C -1.695 175.930 177.584 0.069 0.000 1.071 130 A CA -0.651 51.458 52.037 0.120 0.000 0.685 130 A CB 0.768 19.779 19.000 0.019 0.000 1.285 130 A HN 0.585 nan 8.150 nan 0.000 0.405 131 Y N 1.210 121.332 120.300 -0.296 0.000 2.442 131 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 131 Y C 0.943 176.758 175.900 -0.142 0.000 1.129 131 Y CA 1.127 59.078 58.100 -0.249 0.000 1.365 131 Y CB 0.844 39.020 38.460 -0.473 0.000 1.233 131 Y HN 0.786 nan 8.280 nan 0.000 0.529 132 G N 6.423 114.988 108.800 -0.393 0.000 2.335 132 G HA2 0.403 4.363 3.960 0.000 0.000 0.316 132 G HA3 0.403 4.363 3.960 0.000 0.000 0.316 132 G C -1.411 173.337 174.900 -0.253 0.000 1.129 132 G CA -0.765 44.179 45.100 -0.260 0.000 0.899 132 G HN 0.588 nan 8.290 nan 0.000 0.448 133 K N 2.531 122.879 120.400 -0.087 0.000 2.507 133 K HA 0.354 4.674 4.320 0.000 0.000 0.251 133 K C -1.056 175.528 176.600 -0.027 0.000 0.943 133 K CA -0.774 55.509 56.287 -0.007 0.000 0.794 133 K CB 1.444 34.029 32.500 0.141 0.000 1.188 133 K HN 0.293 nan 8.250 nan 0.000 0.428 134 F N 4.440 124.398 119.950 0.013 0.000 2.529 134 F HA 0.062 4.589 4.527 0.000 0.000 0.365 134 F C 1.573 177.376 175.800 0.006 0.000 1.102 134 F CA 0.137 58.118 58.000 -0.030 0.000 1.271 134 F CB 0.464 39.403 39.000 -0.103 0.000 1.120 134 F HN 0.490 nan 8.300 nan 0.000 0.579 135 I N -0.382 120.335 120.570 0.245 0.000 4.139 135 I HA 0.610 4.780 4.170 0.000 0.000 0.320 135 I C 0.765 176.955 176.117 0.122 0.000 1.290 135 I CA 0.136 61.528 61.300 0.153 0.000 1.253 135 I CB 0.293 38.366 38.000 0.121 0.000 1.122 135 I HN 0.511 nan 8.210 nan 0.000 0.421 136 G N 1.247 110.129 108.800 0.137 0.000 2.466 136 G HA2 0.401 4.361 3.960 0.000 0.000 0.291 136 G HA3 0.401 4.361 3.960 0.000 0.000 0.291 136 G C -3.269 171.695 174.900 0.106 0.000 1.460 136 G CA -0.944 44.211 45.100 0.092 0.000 0.791 136 G HN -0.225 nan 8.290 nan 0.000 0.505 137 P HA 0.028 nan 4.420 nan 0.000 0.261 137 P C 0.233 177.711 177.300 0.297 0.000 1.173 137 P CA 0.863 64.082 63.100 0.199 0.000 0.760 137 P CB -0.123 31.684 31.700 0.178 0.000 0.783 138 H N -1.022 118.093 119.070 0.076 0.000 2.971 138 H HA -0.200 4.356 4.556 0.000 0.000 0.281 138 H C -0.122 175.441 175.328 0.392 0.000 1.131 138 H CA 1.105 57.293 56.048 0.233 0.000 1.166 138 H CB -1.147 28.724 29.762 0.182 0.000 1.311 138 H HN 0.523 nan 8.280 nan 0.000 0.349 139 K N 0.662 121.290 120.400 0.381 0.000 2.463 139 K HA 0.627 4.947 4.320 0.000 0.000 0.255 139 K C -0.587 176.226 176.600 0.354 0.000 0.942 139 K CA -0.430 56.079 56.287 0.369 0.000 0.814 139 K CB 2.559 35.210 32.500 0.252 0.000 1.122 139 K HN 0.091 nan 8.250 nan 0.000 0.425 140 I N 2.945 123.749 120.570 0.389 0.000 2.569 140 I HA 0.403 4.573 4.170 0.000 0.000 0.296 140 I C -1.097 175.159 176.117 0.232 0.000 1.028 140 I CA -0.998 60.457 61.300 0.258 0.000 1.082 140 I CB 1.668 39.814 38.000 0.244 0.000 1.264 140 I HN 0.603 nan 8.210 nan 0.000 0.429 141 M N 6.674 126.361 119.600 0.145 0.000 2.180 141 M HA 0.529 5.009 4.480 0.000 0.000 0.350 141 M C -0.841 175.533 176.300 0.123 0.000 1.125 141 M CA -0.590 54.789 55.300 0.133 0.000 1.031 141 M CB 1.446 34.101 32.600 0.091 0.000 1.623 141 M HN 0.700 nan 8.290 nan 0.000 0.451 142 A N 3.986 126.908 122.820 0.170 0.000 2.540 142 A HA 0.437 4.757 4.320 0.000 0.000 0.340 142 A C -0.211 177.419 177.584 0.077 0.000 1.424 142 A CA -0.498 51.623 52.037 0.141 0.000 0.940 142 A CB -0.256 18.904 19.000 0.266 0.000 1.149 142 A HN 0.773 nan 8.150 nan 0.000 0.505 143 T N 3.723 118.290 114.554 0.021 0.000 2.775 143 T HA 0.124 4.474 4.350 0.000 0.000 0.287 143 T C 0.908 175.539 174.700 -0.115 0.000 0.909 143 T CA -0.267 61.803 62.100 -0.050 0.000 1.081 143 T CB -0.598 68.210 68.868 -0.101 0.000 0.891 143 T HN 0.872 nan 8.240 nan 0.000 0.544 144 N N 3.245 121.921 118.700 -0.041 0.000 2.263 144 N HA -0.028 4.712 4.740 0.000 0.000 0.239 144 N C 1.272 176.784 175.510 0.003 0.000 1.317 144 N CA -0.365 52.684 53.050 -0.002 0.000 0.909 144 N CB 0.198 38.709 38.487 0.040 0.000 1.171 144 N HN 0.495 nan 8.380 nan 0.000 0.492 145 N N -0.056 118.754 118.700 0.183 0.000 2.149 145 N HA -0.194 4.546 4.740 0.000 0.000 0.188 145 N C 0.917 176.512 175.510 0.142 0.000 1.019 145 N CA 1.141 54.388 53.050 0.328 0.000 0.857 145 N CB -0.004 38.665 38.487 0.303 0.000 0.997 145 N HN 0.560 nan 8.380 nan 0.000 0.426 146 K N -0.952 119.492 120.400 0.075 0.000 2.314 146 K HA 0.051 4.371 4.320 0.000 0.000 0.198 146 K C 0.950 177.558 176.600 0.014 0.000 1.045 146 K CA 0.734 57.047 56.287 0.043 0.000 0.988 146 K CB 0.380 32.901 32.500 0.036 0.000 0.783 146 K HN 0.473 nan 8.250 nan 0.000 0.484 147 G N 0.907 109.704 108.800 -0.005 0.000 2.705 147 G HA2 -0.157 3.803 3.960 0.000 0.000 0.193 147 G HA3 -0.157 3.803 3.960 0.000 0.000 0.193 147 G C -0.578 174.309 174.900 -0.021 0.000 1.015 147 G CA -0.670 44.414 45.100 -0.026 0.000 0.743 147 G HN 0.011 nan 8.290 nan 0.000 0.476 148 K N 1.922 122.319 120.400 -0.005 0.000 2.469 148 K HA 0.359 4.679 4.320 0.000 0.000 0.274 148 K C -0.004 176.597 176.600 0.002 0.000 0.983 148 K CA 0.531 56.818 56.287 0.000 0.000 0.974 148 K CB 0.767 33.273 32.500 0.009 0.000 0.913 148 K HN 0.680 nan 8.250 nan 0.000 0.493 149 E N 1.303 121.505 120.200 0.003 0.000 2.256 149 E HA 0.442 4.792 4.350 0.000 0.000 0.267 149 E C -0.804 175.800 176.600 0.007 0.000 0.892 149 E CA -0.968 55.441 56.400 0.014 0.000 0.775 149 E CB 2.560 32.266 29.700 0.010 0.000 1.207 149 E HN 0.370 nan 8.360 nan 0.000 0.420 150 K N 0.977 121.390 120.400 0.023 0.000 2.395 150 K HA 0.556 4.876 4.320 0.000 0.000 0.247 150 K C -1.598 174.947 176.600 -0.092 0.000 0.973 150 K CA -0.787 55.448 56.287 -0.086 0.000 0.828 150 K CB 1.977 34.386 32.500 -0.152 0.000 1.272 150 K HN 0.295 nan 8.250 nan 0.000 0.439 151 V N 3.875 123.664 119.914 -0.209 0.000 2.409 151 V HA 0.427 4.547 4.120 0.000 0.000 0.291 151 V C -1.288 174.709 176.094 -0.161 0.000 1.020 151 V CA -0.592 61.670 62.300 -0.064 0.000 0.848 151 V CB 0.873 32.702 31.823 0.009 0.000 0.990 151 V HN 0.645 nan 8.190 nan 0.000 0.430 152 Y N 1.996 122.400 120.300 0.174 0.000 2.549 152 Y HA 0.724 5.274 4.550 0.000 0.000 0.339 152 Y C 0.585 176.669 175.900 0.307 0.000 1.053 152 Y CA -0.684 57.554 58.100 0.230 0.000 1.105 152 Y CB 2.267 40.901 38.460 0.289 0.000 1.258 152 Y HN 0.645 nan 8.280 nan 0.000 0.478 153 S N 0.679 116.676 115.700 0.495 0.000 2.599 153 S HA 0.988 5.458 4.470 0.000 0.000 0.294 153 S C -1.075 173.790 174.600 0.440 0.000 1.094 153 S CA -0.557 57.954 58.200 0.519 0.000 0.931 153 S CB 2.099 65.601 63.200 0.502 0.000 1.093 153 S HN 1.146 nan 8.310 nan 0.000 0.488 154 A N 0.614 123.624 122.820 0.316 0.000 2.589 154 A HA 0.631 4.951 4.320 0.000 0.000 0.296 154 A C 0.332 177.651 177.584 -0.441 0.000 1.062 154 A CA -0.462 51.524 52.037 -0.086 0.000 0.686 154 A CB 1.079 19.875 19.000 -0.340 0.000 1.282 154 A HN 0.942 nan 8.150 nan 0.000 0.404 155 E N 0.317 120.127 120.200 -0.650 0.000 2.072 155 E HA -0.061 4.289 4.350 0.000 0.000 0.191 155 E C 0.450 177.045 176.600 -0.009 0.000 0.985 155 E CA 0.953 57.067 56.400 -0.476 0.000 0.801 155 E CB 0.133 29.765 29.700 -0.114 0.000 0.750 155 E HN 0.566 nan 8.360 nan 0.000 0.452 156 R N -1.052 119.502 120.500 0.091 0.000 2.854 156 R HA 0.448 4.788 4.340 0.000 0.000 0.271 156 R C -1.369 175.057 176.300 0.209 0.000 0.994 156 R CA -0.696 55.581 56.100 0.295 0.000 0.945 156 R CB 1.401 31.896 30.300 0.325 0.000 1.194 156 R HN -0.099 nan 8.270 nan 0.000 0.476 157 F N 1.063 121.147 119.950 0.223 0.000 2.565 157 F HA 0.407 4.934 4.527 0.000 0.000 0.313 157 F C -0.773 175.151 175.800 0.206 0.000 1.091 157 F CA -0.902 57.217 58.000 0.198 0.000 0.915 157 F CB 1.753 40.928 39.000 0.292 0.000 1.208 157 F HN 0.124 nan 8.300 nan 0.000 0.453 158 L N 5.024 126.411 121.223 0.274 0.000 2.298 158 L HA 0.585 4.925 4.340 0.000 0.000 0.284 158 L C -0.785 176.189 176.870 0.174 0.000 1.013 158 L CA -0.562 54.407 54.840 0.216 0.000 0.824 158 L CB 0.779 42.906 42.059 0.114 0.000 1.221 158 L HN 0.424 nan 8.230 nan 0.000 0.418 159 I N 5.473 126.151 120.570 0.180 0.000 2.337 159 I HA 0.467 4.637 4.170 0.000 0.000 0.291 159 I C 0.432 176.595 176.117 0.076 0.000 1.046 159 I CA -0.075 61.297 61.300 0.119 0.000 1.324 159 I CB 1.077 39.155 38.000 0.130 0.000 1.409 159 I HN 0.803 nan 8.210 nan 0.000 0.494 160 A N 3.860 126.703 122.820 0.037 0.000 3.410 160 A HA 0.340 4.660 4.320 0.000 0.000 0.276 160 A C 0.640 178.231 177.584 0.011 0.000 0.995 160 A CA -0.403 51.651 52.037 0.028 0.000 0.934 160 A CB -0.168 18.841 19.000 0.015 0.000 1.191 160 A HN 0.746 nan 8.150 nan 0.000 0.511 161 T N -2.880 111.685 114.554 0.018 0.000 3.022 161 T HA 0.469 4.819 4.350 0.000 0.000 0.250 161 T C 1.323 176.051 174.700 0.047 0.000 1.060 161 T CA 0.933 63.039 62.100 0.010 0.000 1.013 161 T CB -0.078 68.781 68.868 -0.014 0.000 0.982 161 T HN 2.060 nan 8.240 nan 0.000 0.508 162 G N 1.679 110.514 108.800 0.058 0.000 2.633 162 G HA2 -0.180 3.780 3.960 0.000 0.000 0.263 162 G HA3 -0.180 3.780 3.960 0.000 0.000 0.263 162 G C -0.613 174.342 174.900 0.093 0.000 1.310 162 G CA 0.115 45.262 45.100 0.079 0.000 0.914 162 G HN 0.687 nan 8.290 nan 0.000 0.569 163 E N -0.450 119.816 120.200 0.109 0.000 2.412 163 E HA 0.816 5.166 4.350 0.000 0.000 0.255 163 E C -0.137 176.547 176.600 0.139 0.000 0.933 163 E CA -1.149 55.319 56.400 0.114 0.000 0.823 163 E CB 1.475 31.236 29.700 0.102 0.000 1.352 163 E HN 0.493 nan 8.360 nan 0.000 0.406 164 R N 0.226 120.807 120.500 0.135 0.000 2.707 164 R HA 0.413 4.753 4.340 0.000 0.000 0.272 164 R C -2.834 173.538 176.300 0.119 0.000 1.011 164 R CA -2.405 53.790 56.100 0.157 0.000 0.893 164 R CB 0.915 31.324 30.300 0.182 0.000 1.233 164 R HN 0.330 nan 8.270 nan 0.000 0.464 165 P HA 0.101 nan 4.420 nan 0.000 0.268 165 P C -0.326 176.985 177.300 0.018 0.000 1.204 165 P CA -0.043 63.064 63.100 0.011 0.000 0.768 165 P CB 0.612 32.277 31.700 -0.058 0.000 0.842 166 R N 3.018 123.513 120.500 -0.010 0.000 2.410 166 R HA 0.317 4.657 4.340 0.000 0.000 0.288 166 R C -0.457 175.819 176.300 -0.041 0.000 1.051 166 R CA -0.394 55.736 56.100 0.050 0.000 1.021 166 R CB 0.295 30.625 30.300 0.050 0.000 1.032 166 R HN 0.378 nan 8.270 nan 0.000 0.481 167 Y N 2.051 122.365 120.300 0.023 0.000 2.392 167 Y HA 0.271 4.821 4.550 0.000 0.000 0.323 167 Y C 0.487 176.396 175.900 0.016 0.000 1.291 167 Y CA -0.505 57.605 58.100 0.017 0.000 1.345 167 Y CB 0.858 39.327 38.460 0.015 0.000 1.320 167 Y HN 0.341 nan 8.280 nan 0.000 0.518 168 L N 0.628 121.962 121.223 0.186 0.000 2.436 168 L HA 0.283 4.623 4.340 0.000 0.000 0.265 168 L C 1.344 178.282 176.870 0.114 0.000 1.168 168 L CA -0.242 54.667 54.840 0.115 0.000 0.815 168 L CB 0.458 42.570 42.059 0.089 0.000 1.109 168 L HN 0.925 nan 8.230 nan 0.000 0.462 169 G N 2.774 111.619 108.800 0.076 0.000 3.262 169 G HA2 0.136 4.096 3.960 0.000 0.000 0.222 169 G HA3 0.136 4.096 3.960 0.000 0.000 0.222 169 G C 0.312 175.240 174.900 0.047 0.000 1.269 169 G CA -0.081 45.052 45.100 0.055 0.000 1.032 169 G HN 0.565 nan 8.290 nan 0.000 0.502 170 I N -3.047 117.559 120.570 0.060 0.000 2.947 170 I HA 0.764 4.934 4.170 0.000 0.000 0.314 170 I C -2.547 173.599 176.117 0.048 0.000 1.028 170 I CA -3.161 58.172 61.300 0.055 0.000 1.077 170 I CB 2.434 40.473 38.000 0.065 0.000 1.274 170 I HN -0.234 nan 8.210 nan 0.000 0.485 171 P HA 0.359 nan 4.420 nan 0.000 0.287 171 P C 0.358 177.697 177.300 0.065 0.000 1.270 171 P CA 0.261 63.382 63.100 0.035 0.000 0.844 171 P CB 1.699 33.421 31.700 0.037 0.000 1.068 172 G N 2.800 111.616 108.800 0.027 0.000 2.299 172 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 172 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 172 G C 0.902 175.824 174.900 0.035 0.000 1.027 172 G CA 0.737 45.878 45.100 0.068 0.000 0.619 172 G HN 0.612 nan 8.290 nan 0.000 0.513 173 D N 1.178 121.625 120.400 0.079 0.000 2.133 173 D HA -0.112 4.528 4.640 0.000 0.000 0.195 173 D C 1.971 178.366 176.300 0.158 0.000 0.997 173 D CA 1.898 55.993 54.000 0.157 0.000 0.840 173 D CB -0.546 40.378 40.800 0.207 0.000 0.947 173 D HN 0.533 nan 8.370 nan 0.000 0.452 174 K N 0.062 120.404 120.400 -0.096 0.000 2.103 174 K HA -0.067 4.253 4.320 0.000 0.000 0.204 174 K C 2.141 178.634 176.600 -0.179 0.000 1.052 174 K CA 1.308 57.398 56.287 -0.327 0.000 0.945 174 K CB 0.013 32.200 32.500 -0.522 0.000 0.722 174 K HN 0.429 nan 8.250 nan 0.000 0.443 175 E N -0.315 119.714 120.200 -0.285 0.000 2.318 175 E HA -0.112 4.238 4.350 0.000 0.000 0.193 175 E C 0.946 177.362 176.600 -0.306 0.000 0.998 175 E CA 1.006 57.169 56.400 -0.394 0.000 0.859 175 E CB 0.012 29.315 29.700 -0.661 0.000 0.812 175 E HN 0.371 nan 8.360 nan 0.000 0.492 176 Y N 0.388 120.728 120.300 0.065 0.000 2.444 176 Y HA 0.283 4.833 4.550 0.000 0.000 0.252 176 Y C 1.198 177.151 175.900 0.089 0.000 1.091 176 Y CA -1.331 56.812 58.100 0.071 0.000 1.276 176 Y CB 0.139 38.633 38.460 0.056 0.000 1.170 176 Y HN -0.009 nan 8.280 nan 0.000 0.517 177 C N 1.444 120.886 119.300 0.236 0.000 2.345 177 C HA 0.731 5.191 4.460 0.000 0.000 0.370 177 C C 0.449 175.535 174.990 0.159 0.000 1.209 177 C CA -1.143 57.980 59.018 0.175 0.000 2.133 177 C CB 0.797 28.626 27.740 0.150 0.000 2.293 177 C HN 0.309 nan 8.230 nan 0.000 0.544 178 I N 0.238 120.845 120.570 0.062 0.000 2.797 178 I HA 0.788 4.958 4.170 0.000 0.000 0.307 178 I C 0.110 176.180 176.117 -0.079 0.000 1.033 178 I CA -0.085 61.229 61.300 0.024 0.000 1.071 178 I CB 1.798 39.790 38.000 -0.013 0.000 1.255 178 I HN 0.699 nan 8.210 nan 0.000 0.445 179 S N 1.766 117.413 115.700 -0.089 0.000 2.748 179 S HA 0.346 4.816 4.470 0.000 0.000 0.299 179 S C 1.206 175.721 174.600 -0.142 0.000 1.119 179 S CA 0.005 58.109 58.200 -0.160 0.000 0.997 179 S CB 1.097 64.195 63.200 -0.170 0.000 1.223 179 S HN 0.929 nan 8.310 nan 0.000 0.541 180 S N 0.569 116.192 115.700 -0.128 0.000 2.370 180 S HA -0.223 4.247 4.470 0.000 0.000 0.226 180 S C 1.175 175.700 174.600 -0.125 0.000 1.033 180 S CA 1.836 59.945 58.200 -0.151 0.000 1.011 180 S CB -1.288 61.925 63.200 0.023 0.000 0.852 180 S HN 0.684 nan 8.310 nan 0.000 0.457 181 D N 1.773 122.179 120.400 0.009 0.000 2.228 181 D HA -0.079 4.561 4.640 0.000 0.000 0.203 181 D C 1.500 177.853 176.300 0.088 0.000 0.988 181 D CA 1.384 55.431 54.000 0.078 0.000 0.864 181 D CB -0.307 40.680 40.800 0.312 0.000 0.928 181 D HN 0.605 nan 8.370 nan 0.000 0.469 182 D N -0.741 119.683 120.400 0.039 0.000 2.431 182 D HA -0.025 4.615 4.640 0.000 0.000 0.235 182 D C 2.171 178.466 176.300 -0.008 0.000 0.980 182 D CA -0.168 53.871 54.000 0.066 0.000 0.912 182 D CB -0.071 40.771 40.800 0.070 0.000 1.056 182 D HN 0.083 nan 8.370 nan 0.000 0.494 183 L N 1.026 122.157 121.223 -0.153 0.000 2.021 183 L HA -0.210 4.130 4.340 0.000 0.000 0.215 183 L C 1.719 178.601 176.870 0.020 0.000 1.074 183 L CA 1.727 56.460 54.840 -0.177 0.000 0.760 183 L CB -0.809 40.986 42.059 -0.441 0.000 0.889 183 L HN -0.117 nan 8.230 nan 0.000 0.433 184 F N -0.601 119.442 119.950 0.155 0.000 2.771 184 F HA 0.028 4.555 4.527 0.000 0.000 0.299 184 F C 2.035 177.867 175.800 0.054 0.000 1.177 184 F CA 0.713 58.765 58.000 0.085 0.000 1.450 184 F CB -0.938 38.042 39.000 -0.033 0.000 1.114 184 F HN 0.370 nan 8.300 nan 0.000 0.587 185 S N -1.606 114.234 115.700 0.233 0.000 2.900 185 S HA 0.245 4.715 4.470 0.000 0.000 0.253 185 S C 0.058 174.770 174.600 0.186 0.000 1.029 185 S CA -0.469 57.842 58.200 0.184 0.000 1.096 185 S CB -0.531 62.770 63.200 0.167 0.000 1.067 185 S HN 0.020 nan 8.310 nan 0.000 0.610 186 L N 3.707 125.064 121.223 0.223 0.000 2.660 186 L HA 0.235 4.575 4.340 0.000 0.000 0.272 186 L C -1.951 174.982 176.870 0.105 0.000 1.194 186 L CA -1.019 53.836 54.840 0.025 0.000 0.945 186 L CB 0.359 42.343 42.059 -0.126 0.000 1.212 186 L HN 0.034 nan 8.230 nan 0.000 0.490 187 P HA -0.002 nan 4.420 nan 0.000 0.242 187 P C -1.601 175.835 177.300 0.227 0.000 1.197 187 P CA 0.708 63.895 63.100 0.145 0.000 0.765 187 P CB -0.181 31.642 31.700 0.205 0.000 0.936 188 Y N -5.007 115.394 120.300 0.167 0.000 2.581 188 Y HA 0.445 4.995 4.550 0.000 0.000 0.337 188 Y C -0.354 175.385 175.900 -0.267 0.000 1.108 188 Y CA -2.292 55.840 58.100 0.052 0.000 1.033 188 Y CB -0.004 38.458 38.460 0.003 0.000 1.318 188 Y HN -0.331 nan 8.280 nan 0.000 0.459 189 C N 4.527 123.773 119.300 -0.090 0.000 2.523 189 C HA 0.106 4.566 4.460 0.000 0.000 0.406 189 C C -1.020 173.768 174.990 -0.336 0.000 1.449 189 C CA -0.634 58.162 59.018 -0.370 0.000 1.588 189 C CB -0.138 27.616 27.740 0.023 0.000 2.514 189 C HN 0.799 nan 8.230 nan 0.000 0.606 190 P HA 0.132 nan 4.420 nan 0.000 0.222 190 P C 1.053 178.277 177.300 -0.128 0.000 1.147 190 P CA 1.961 64.841 63.100 -0.366 0.000 0.790 190 P CB -0.198 31.184 31.700 -0.530 0.000 0.780 191 G N -0.139 108.597 108.800 -0.105 0.000 2.641 191 G HA2 -0.326 3.634 3.960 0.000 0.000 0.254 191 G HA3 -0.326 3.634 3.960 0.000 0.000 0.254 191 G C -0.294 174.595 174.900 -0.018 0.000 1.315 191 G CA -0.365 44.717 45.100 -0.030 0.000 0.907 191 G HN 0.432 nan 8.290 nan 0.000 0.572 192 K N 0.451 120.864 120.400 0.021 0.000 2.504 192 K HA 0.285 4.605 4.320 0.000 0.000 0.278 192 K C -0.180 176.490 176.600 0.117 0.000 1.025 192 K CA 1.299 57.629 56.287 0.071 0.000 1.093 192 K CB -0.308 32.241 32.500 0.083 0.000 0.873 192 K HN 0.569 nan 8.250 nan 0.000 0.483 193 T N 4.589 119.182 114.554 0.066 0.000 2.876 193 T HA 0.345 4.695 4.350 0.000 0.000 0.289 193 T C -1.148 173.365 174.700 -0.313 0.000 1.014 193 T CA -0.758 61.289 62.100 -0.087 0.000 0.986 193 T CB 1.266 70.039 68.868 -0.158 0.000 1.021 193 T HN 0.508 nan 8.240 nan 0.000 0.458 194 L N 3.658 124.456 121.223 -0.708 0.000 2.296 194 L HA 0.722 5.062 4.340 0.000 0.000 0.286 194 L C -1.050 175.532 176.870 -0.481 0.000 1.023 194 L CA -0.457 53.841 54.840 -0.903 0.000 0.812 194 L CB 1.046 42.163 42.059 -1.571 0.000 1.223 194 L HN 0.442 nan 8.230 nan 0.000 0.421 195 V N 5.963 125.653 119.914 -0.373 0.000 2.394 195 V HA 0.439 4.559 4.120 0.000 0.000 0.282 195 V C -0.226 175.735 176.094 -0.222 0.000 1.031 195 V CA -0.650 61.488 62.300 -0.269 0.000 0.881 195 V CB 1.558 33.234 31.823 -0.244 0.000 0.982 195 V HN 0.526 nan 8.190 nan 0.000 0.451 196 V N 4.463 124.274 119.914 -0.171 0.000 2.370 196 V HA 0.929 5.049 4.120 0.000 0.000 0.283 196 V C 0.567 176.614 176.094 -0.077 0.000 1.023 196 V CA 0.440 62.673 62.300 -0.111 0.000 0.857 196 V CB 0.794 32.564 31.823 -0.088 0.000 0.985 196 V HN 1.321 nan 8.190 nan 0.000 0.443 197 G N 3.983 112.760 108.800 -0.039 0.000 2.629 197 G HA2 0.433 4.394 3.960 0.000 0.000 0.686 197 G HA3 0.433 4.394 3.960 0.000 0.000 0.686 197 G C -0.284 174.617 174.900 0.001 0.000 1.232 197 G CA -0.088 45.001 45.100 -0.018 0.000 0.803 197 G HN 1.818 nan 8.290 nan 0.000 0.638 198 A N 0.275 123.117 122.820 0.036 0.000 2.758 198 A HA 0.804 5.124 4.320 0.000 0.000 0.223 198 A C 0.424 178.069 177.584 0.102 0.000 0.877 198 A CA 1.341 53.430 52.037 0.088 0.000 1.152 198 A CB 0.227 19.303 19.000 0.127 0.000 1.239 198 A HN 1.786 nan 8.150 nan 0.000 0.470 199 S N -1.545 114.196 115.700 0.069 0.000 2.713 199 S HA 0.543 5.013 4.470 0.000 0.000 0.296 199 S C 1.426 176.074 174.600 0.080 0.000 1.114 199 S CA 0.067 58.335 58.200 0.113 0.000 0.997 199 S CB 0.294 63.541 63.200 0.079 0.000 1.249 199 S HN 0.817 nan 8.310 nan 0.000 0.534 200 Y N 0.421 120.805 120.300 0.140 0.000 2.030 200 Y HA -0.191 4.359 4.550 0.000 0.000 0.272 200 Y C 1.886 177.849 175.900 0.106 0.000 1.185 200 Y CA 2.109 60.262 58.100 0.087 0.000 1.120 200 Y CB -1.690 36.825 38.460 0.092 0.000 0.955 200 Y HN 0.204 nan 8.280 nan 0.000 0.495 201 V N 1.292 121.133 119.914 -0.121 0.000 2.324 201 V HA -0.354 3.766 4.120 0.000 0.000 0.250 201 V C 2.892 178.993 176.094 0.012 0.000 1.060 201 V CA 2.088 64.388 62.300 -0.000 0.000 1.042 201 V CB -1.686 30.071 31.823 -0.110 0.000 0.650 201 V HN 0.713 nan 8.190 nan 0.000 0.450 202 A N -0.251 122.550 122.820 -0.032 0.000 1.873 202 A HA -0.080 4.240 4.320 0.000 0.000 0.215 202 A C 2.216 179.784 177.584 -0.027 0.000 1.186 202 A CA 1.715 53.725 52.037 -0.045 0.000 0.616 202 A CB -0.457 18.519 19.000 -0.039 0.000 0.823 202 A HN 0.497 nan 8.150 nan 0.000 0.442 203 L N -0.948 120.298 121.223 0.038 0.000 2.095 203 L HA -0.125 4.215 4.340 0.000 0.000 0.204 203 L C 2.564 179.475 176.870 0.068 0.000 1.080 203 L CA 1.233 56.114 54.840 0.068 0.000 0.759 203 L CB -0.648 41.486 42.059 0.125 0.000 0.914 203 L HN 0.438 nan 8.230 nan 0.000 0.439 204 E N -0.297 119.972 120.200 0.116 0.000 2.049 204 E HA -0.282 4.068 4.350 0.000 0.000 0.198 204 E C 2.334 179.007 176.600 0.122 0.000 1.007 204 E CA 1.932 58.441 56.400 0.182 0.000 0.809 204 E CB -0.256 29.618 29.700 0.290 0.000 0.749 204 E HN 0.520 nan 8.360 nan 0.000 0.450 205 C N 0.418 119.703 119.300 -0.025 0.000 2.432 205 C HA -0.117 4.343 4.460 0.000 0.000 0.277 205 C C 2.930 177.545 174.990 -0.625 0.000 1.249 205 C CA 0.825 59.547 59.018 -0.493 0.000 1.725 205 C CB -1.022 26.544 27.740 -0.290 0.000 2.028 205 C HN 0.550 nan 8.230 nan 0.000 0.477 206 A N 0.653 123.290 122.820 -0.305 0.000 1.940 206 A HA -0.025 4.295 4.320 0.000 0.000 0.219 206 A C 2.357 179.830 177.584 -0.185 0.000 1.176 206 A CA 2.274 54.160 52.037 -0.251 0.000 0.631 206 A CB -1.232 17.649 19.000 -0.199 0.000 0.814 206 A HN 0.582 nan 8.150 nan 0.000 0.446 207 G N -0.223 108.525 108.800 -0.087 0.000 2.414 207 G HA2 -0.150 3.810 3.960 0.000 0.000 0.215 207 G HA3 -0.150 3.810 3.960 0.000 0.000 0.215 207 G C 1.399 176.370 174.900 0.118 0.000 1.188 207 G CA 1.265 46.398 45.100 0.056 0.000 0.783 207 G HN 0.812 nan 8.290 nan 0.000 0.537 208 F N 0.667 120.699 119.950 0.137 0.000 2.259 208 F HA 0.282 4.809 4.527 0.000 0.000 0.298 208 F C 2.148 178.014 175.800 0.111 0.000 1.088 208 F CA 0.340 58.429 58.000 0.148 0.000 1.358 208 F CB -0.589 38.524 39.000 0.189 0.000 1.040 208 F HN 0.044 nan 8.300 nan 0.000 0.505 209 L N 0.912 122.008 121.223 -0.210 0.000 2.046 209 L HA -0.120 4.220 4.340 0.000 0.000 0.208 209 L C 2.981 179.859 176.870 0.013 0.000 1.077 209 L CA 1.320 56.125 54.840 -0.058 0.000 0.747 209 L CB -1.108 40.812 42.059 -0.232 0.000 0.896 209 L HN 0.347 nan 8.230 nan 0.000 0.432 210 A N 0.137 122.945 122.820 -0.020 0.000 1.898 210 A HA -0.109 4.211 4.320 0.000 0.000 0.216 210 A C 2.395 180.007 177.584 0.046 0.000 1.181 210 A CA 1.595 53.637 52.037 0.007 0.000 0.620 210 A CB -1.321 17.678 19.000 -0.002 0.000 0.819 210 A HN 0.436 nan 8.150 nan 0.000 0.442 211 G N 0.709 109.557 108.800 0.080 0.000 2.462 211 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 211 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 211 G C 1.332 176.255 174.900 0.039 0.000 1.121 211 G CA 1.190 46.340 45.100 0.084 0.000 0.758 211 G HN 0.882 nan 8.290 nan 0.000 0.559 212 I N -3.202 117.381 120.570 0.023 0.000 3.793 212 I HA 0.523 4.693 4.170 0.000 0.000 0.315 212 I C 1.425 177.540 176.117 -0.004 0.000 1.275 212 I CA 0.456 61.685 61.300 -0.119 0.000 1.214 212 I CB 0.247 38.007 38.000 -0.400 0.000 1.018 212 I HN 0.149 nan 8.210 nan 0.000 0.439 213 G N 1.294 110.120 108.800 0.043 0.000 2.192 213 G HA2 -0.133 3.827 3.960 0.000 0.000 0.193 213 G HA3 -0.133 3.827 3.960 0.000 0.000 0.193 213 G C -0.016 174.919 174.900 0.058 0.000 0.999 213 G CA -0.317 44.819 45.100 0.060 0.000 0.659 213 G HN 0.292 nan 8.290 nan 0.000 0.503 214 L N 1.015 122.269 121.223 0.052 0.000 2.439 214 L HA 0.440 4.780 4.340 0.000 0.000 0.261 214 L C 0.350 177.225 176.870 0.009 0.000 1.153 214 L CA -0.775 54.083 54.840 0.030 0.000 0.808 214 L CB 0.727 42.794 42.059 0.013 0.000 1.126 214 L HN 0.100 nan 8.230 nan 0.000 0.460 215 D N 1.911 122.316 120.400 0.009 0.000 2.374 215 D HA 0.201 4.841 4.640 0.000 0.000 0.240 215 D C -1.090 175.212 176.300 0.003 0.000 1.229 215 D CA -0.061 53.944 54.000 0.009 0.000 0.895 215 D CB 0.876 41.687 40.800 0.020 0.000 1.046 215 D HN 0.066 nan 8.370 nan 0.000 0.498 216 V N 3.606 123.499 119.914 -0.034 0.000 2.495 216 V HA 0.375 4.495 4.120 0.000 0.000 0.298 216 V C 0.314 176.327 176.094 -0.135 0.000 1.031 216 V CA -0.596 61.648 62.300 -0.094 0.000 0.871 216 V CB 2.128 33.873 31.823 -0.131 0.000 0.988 216 V HN 0.472 nan 8.190 nan 0.000 0.432 217 T N 3.833 118.280 114.554 -0.179 0.000 2.841 217 T HA 0.583 4.933 4.350 0.000 0.000 0.283 217 T C -0.560 173.929 174.700 -0.352 0.000 1.000 217 T CA -0.456 61.505 62.100 -0.231 0.000 0.977 217 T CB 1.854 70.680 68.868 -0.070 0.000 0.979 217 T HN 0.316 nan 8.240 nan 0.000 0.446 218 V N 4.064 123.695 119.914 -0.473 0.000 2.370 218 V HA 0.427 4.547 4.120 0.000 0.000 0.283 218 V C -0.030 175.937 176.094 -0.213 0.000 1.023 218 V CA -0.752 61.296 62.300 -0.419 0.000 0.857 218 V CB 1.426 32.858 31.823 -0.652 0.000 0.985 218 V HN 0.893 nan 8.190 nan 0.000 0.443 219 M N 6.353 125.880 119.600 -0.123 0.000 2.069 219 M HA 0.451 4.931 4.480 0.000 0.000 0.349 219 M C -1.104 175.232 176.300 0.060 0.000 1.194 219 M CA -0.290 55.005 55.300 -0.009 0.000 1.081 219 M CB 0.845 33.429 32.600 -0.025 0.000 1.500 219 M HN 0.454 nan 8.290 nan 0.000 0.438 220 V N 6.406 126.402 119.914 0.137 0.000 2.406 220 V HA 0.265 4.385 4.120 0.000 0.000 0.272 220 V C 1.120 177.291 176.094 0.129 0.000 1.043 220 V CA -0.347 62.040 62.300 0.145 0.000 0.915 220 V CB 1.097 33.036 31.823 0.194 0.000 0.988 220 V HN 0.936 nan 8.190 nan 0.000 0.466 221 R N 3.246 123.802 120.500 0.093 0.000 2.064 221 R HA -0.084 4.256 4.340 0.000 0.000 0.228 221 R C 1.733 178.068 176.300 0.059 0.000 1.144 221 R CA 2.122 58.266 56.100 0.073 0.000 0.932 221 R CB 0.100 30.431 30.300 0.052 0.000 0.833 221 R HN 0.847 nan 8.270 nan 0.000 0.429 222 S N 0.045 115.779 115.700 0.057 0.000 3.290 222 S HA 0.240 4.710 4.470 0.000 0.000 0.176 222 S C 1.004 175.635 174.600 0.053 0.000 0.815 222 S CA -0.327 57.901 58.200 0.046 0.000 1.075 222 S CB -0.495 62.727 63.200 0.036 0.000 0.879 222 S HN 0.329 nan 8.310 nan 0.000 0.795 223 I N 0.384 120.986 120.570 0.054 0.000 2.793 223 I HA 0.598 4.768 4.170 0.000 0.000 0.313 223 I C -0.872 175.290 176.117 0.076 0.000 0.998 223 I CA -1.338 59.994 61.300 0.054 0.000 1.140 223 I CB 0.678 38.708 38.000 0.050 0.000 1.327 223 I HN 0.346 nan 8.210 nan 0.000 0.491 224 L N 4.112 125.377 121.223 0.070 0.000 2.349 224 L HA 0.347 4.687 4.340 0.000 0.000 0.275 224 L C 0.053 177.006 176.870 0.138 0.000 1.115 224 L CA -0.733 54.165 54.840 0.096 0.000 0.820 224 L CB 0.744 42.836 42.059 0.054 0.000 1.135 224 L HN 0.620 nan 8.230 nan 0.000 0.445 225 L N 2.416 123.752 121.223 0.188 0.000 3.677 225 L HA -0.227 4.113 4.340 0.000 0.000 0.464 225 L C 0.809 177.901 176.870 0.371 0.000 1.278 225 L CA 0.181 55.220 54.840 0.331 0.000 0.806 225 L CB -1.245 40.998 42.059 0.308 0.000 1.610 225 L HN 0.699 nan 8.230 nan 0.000 0.867 226 R N 1.022 121.661 120.500 0.232 0.000 2.485 226 R HA 0.185 4.525 4.340 0.000 0.000 0.304 226 R C 1.439 177.822 176.300 0.139 0.000 0.934 226 R CA 1.465 57.660 56.100 0.157 0.000 1.102 226 R CB 0.097 30.458 30.300 0.103 0.000 0.906 226 R HN 0.580 nan 8.270 nan 0.000 0.407 227 G N 3.549 112.399 108.800 0.082 0.000 2.339 227 G HA2 -0.254 3.706 3.960 0.000 0.000 0.209 227 G HA3 -0.254 3.706 3.960 0.000 0.000 0.209 227 G C -0.132 174.709 174.900 -0.099 0.000 1.015 227 G CA -0.216 44.846 45.100 -0.063 0.000 0.635 227 G HN 0.508 nan 8.290 nan 0.000 0.499 228 F N 2.322 122.369 119.950 0.161 0.000 2.377 228 F HA 0.494 5.021 4.527 0.000 0.000 0.328 228 F C 0.821 176.735 175.800 0.191 0.000 1.094 228 F CA -0.439 57.697 58.000 0.225 0.000 1.093 228 F CB 0.784 39.972 39.000 0.313 0.000 1.214 228 F HN 0.025 nan 8.300 nan 0.000 0.518 229 D N 2.567 123.219 120.400 0.420 0.000 2.662 229 D HA -0.130 4.510 4.640 0.000 0.000 0.237 229 D C 0.901 177.267 176.300 0.109 0.000 1.154 229 D CA 0.295 54.409 54.000 0.189 0.000 0.861 229 D CB 0.833 41.656 40.800 0.038 0.000 1.146 229 D HN 0.491 nan 8.370 nan 0.000 0.518 230 Q N 3.060 122.898 119.800 0.063 0.000 2.226 230 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 230 Q C 1.266 177.242 176.000 -0.040 0.000 0.975 230 Q CA 1.038 56.859 55.803 0.030 0.000 0.866 230 Q CB -0.071 28.684 28.738 0.027 0.000 0.915 230 Q HN 0.649 nan 8.270 nan 0.000 0.440 231 D N -0.154 120.198 120.400 -0.080 0.000 2.097 231 D HA -0.121 4.519 4.640 0.000 0.000 0.197 231 D C 1.765 177.936 176.300 -0.215 0.000 0.984 231 D CA 0.982 54.897 54.000 -0.142 0.000 0.826 231 D CB 0.158 40.865 40.800 -0.155 0.000 0.973 231 D HN 0.017 nan 8.370 nan 0.000 0.460 232 M N 0.622 120.070 119.600 -0.255 0.000 2.108 232 M HA -0.078 4.402 4.480 0.000 0.000 0.261 232 M C 2.424 178.514 176.300 -0.351 0.000 1.066 232 M CA 1.375 56.425 55.300 -0.416 0.000 1.107 232 M CB -1.491 30.684 32.600 -0.708 0.000 1.356 232 M HN 0.128 nan 8.290 nan 0.000 0.406 233 A N 1.074 123.780 122.820 -0.190 0.000 1.883 233 A HA -0.204 4.116 4.320 0.000 0.000 0.217 233 A C 2.073 179.598 177.584 -0.098 0.000 1.186 233 A CA 1.977 53.963 52.037 -0.085 0.000 0.624 233 A CB -0.847 18.174 19.000 0.036 0.000 0.822 233 A HN 0.522 nan 8.150 nan 0.000 0.444 234 N N -0.044 118.591 118.700 -0.109 0.000 2.166 234 N HA -0.124 4.616 4.740 0.000 0.000 0.186 234 N C 1.648 177.084 175.510 -0.124 0.000 1.019 234 N CA 1.429 54.409 53.050 -0.118 0.000 0.856 234 N CB -0.321 38.102 38.487 -0.107 0.000 0.993 234 N HN 0.559 nan 8.380 nan 0.000 0.426 235 K N 0.835 121.149 120.400 -0.143 0.000 2.057 235 K HA -0.029 4.291 4.320 0.000 0.000 0.207 235 K C 2.168 178.741 176.600 -0.045 0.000 1.049 235 K CA 0.756 56.977 56.287 -0.109 0.000 0.931 235 K CB -0.200 32.196 32.500 -0.173 0.000 0.714 235 K HN 0.161 nan 8.250 nan 0.000 0.440 236 I N 0.900 121.423 120.570 -0.079 0.000 2.163 236 I HA -0.254 3.916 4.170 0.000 0.000 0.243 236 I C 2.550 178.701 176.117 0.057 0.000 1.085 236 I CA 1.524 62.825 61.300 0.002 0.000 1.347 236 I CB -0.780 37.209 38.000 -0.019 0.000 1.044 236 I HN 0.305 nan 8.210 nan 0.000 0.408 237 G N 0.073 108.844 108.800 -0.049 0.000 2.459 237 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 237 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 237 G C 1.536 176.320 174.900 -0.192 0.000 1.183 237 G CA 0.870 45.844 45.100 -0.210 0.000 0.776 237 G HN 0.394 nan 8.290 nan 0.000 0.552 238 E N -0.785 119.347 120.200 -0.113 0.000 2.085 238 E HA -0.195 4.155 4.350 0.000 0.000 0.194 238 E C 2.193 178.826 176.600 0.055 0.000 0.994 238 E CA 0.922 57.290 56.400 -0.053 0.000 0.801 238 E CB -0.239 29.439 29.700 -0.036 0.000 0.743 238 E HN 0.601 nan 8.360 nan 0.000 0.453 239 H N 0.311 119.410 119.070 0.048 0.000 2.293 239 H HA -0.105 4.451 4.556 0.000 0.000 0.300 239 H C 2.101 177.572 175.328 0.238 0.000 1.082 239 H CA 1.629 57.768 56.048 0.152 0.000 1.308 239 H CB -0.032 29.786 29.762 0.093 0.000 1.375 239 H HN 0.169 nan 8.280 nan 0.000 0.495 240 M N 0.351 120.084 119.600 0.222 0.000 2.149 240 M HA -0.165 4.315 4.480 0.000 0.000 0.261 240 M C 2.426 178.879 176.300 0.255 0.000 1.064 240 M CA 1.796 57.247 55.300 0.251 0.000 1.102 240 M CB -0.169 32.668 32.600 0.396 0.000 1.369 240 M HN 0.351 nan 8.290 nan 0.000 0.408 241 E N 0.642 120.985 120.200 0.239 0.000 2.072 241 E HA -0.179 4.171 4.350 0.000 0.000 0.190 241 E C 1.688 178.321 176.600 0.054 0.000 0.982 241 E CA 1.073 57.597 56.400 0.207 0.000 0.803 241 E CB 0.117 29.883 29.700 0.110 0.000 0.755 241 E HN 0.494 nan 8.360 nan 0.000 0.453 242 E N -0.621 119.566 120.200 -0.021 0.000 2.265 242 E HA -0.169 4.181 4.350 0.000 0.000 0.196 242 E C 0.483 176.868 176.600 -0.359 0.000 0.996 242 E CA 0.824 57.118 56.400 -0.176 0.000 0.832 242 E CB -0.049 29.522 29.700 -0.215 0.000 0.756 242 E HN 0.435 nan 8.360 nan 0.000 0.491 243 H N -0.950 118.017 119.070 -0.172 0.000 2.524 243 H HA 0.296 4.852 4.556 0.000 0.000 0.297 243 H C 0.492 175.781 175.328 -0.065 0.000 1.115 243 H CA 0.306 56.263 56.048 -0.152 0.000 1.027 243 H CB 0.682 30.287 29.762 -0.262 0.000 1.591 243 H HN 0.203 nan 8.280 nan 0.000 0.543 244 G N 0.894 109.701 108.800 0.011 0.000 2.182 244 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 244 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 244 G C -0.099 174.815 174.900 0.023 0.000 1.042 244 G CA -0.135 44.974 45.100 0.015 0.000 0.775 244 G HN 0.425 nan 8.290 nan 0.000 0.501 245 I N 0.391 120.992 120.570 0.052 0.000 2.354 245 I HA 0.334 4.504 4.170 0.000 0.000 0.292 245 I C 0.556 176.657 176.117 -0.026 0.000 0.989 245 I CA -0.728 60.558 61.300 -0.022 0.000 1.188 245 I CB 1.375 39.349 38.000 -0.043 0.000 1.342 245 I HN -0.044 nan 8.210 nan 0.000 0.457 246 K N 6.170 126.494 120.400 -0.127 0.000 2.234 246 K HA 0.464 4.784 4.320 0.000 0.000 0.282 246 K C -1.224 175.246 176.600 -0.217 0.000 1.039 246 K CA -0.299 55.950 56.287 -0.063 0.000 0.928 246 K CB 1.098 33.576 32.500 -0.036 0.000 1.039 246 K HN 0.291 nan 8.250 nan 0.000 0.470 247 F N 2.749 122.696 119.950 -0.004 0.000 2.449 247 F HA 0.374 4.901 4.527 0.000 0.000 0.342 247 F C 0.225 176.025 175.800 -0.000 0.000 1.127 247 F CA -0.737 57.262 58.000 -0.001 0.000 0.975 247 F CB 1.067 40.073 39.000 0.009 0.000 1.146 247 F HN 0.269 nan 8.300 nan 0.000 0.444 248 I N 5.570 126.215 120.570 0.125 0.000 2.307 248 I HA 0.310 4.480 4.170 0.000 0.000 0.287 248 I C -0.315 175.923 176.117 0.202 0.000 1.054 248 I CA -0.689 60.658 61.300 0.077 0.000 1.218 248 I CB 0.220 38.176 38.000 -0.074 0.000 1.398 248 I HN 0.364 nan 8.210 nan 0.000 0.475 249 R N 4.924 125.571 120.500 0.245 0.000 2.357 249 R HA 0.334 4.674 4.340 0.000 0.000 0.296 249 R C -0.153 176.333 176.300 0.311 0.000 1.052 249 R CA -0.717 55.528 56.100 0.241 0.000 0.988 249 R CB 0.761 31.157 30.300 0.160 0.000 1.025 249 R HN 0.470 nan 8.270 nan 0.000 0.469 250 Q N 0.636 120.557 119.800 0.202 0.000 2.457 250 Q HA -0.201 4.139 4.340 0.000 0.000 0.333 250 Q C -1.486 174.523 176.000 0.014 0.000 1.448 250 Q CA 0.996 56.850 55.803 0.085 0.000 0.891 250 Q CB -1.406 27.323 28.738 -0.014 0.000 1.142 250 Q HN 0.471 nan 8.270 nan 0.000 0.375 251 F N -1.438 118.534 119.950 0.036 0.000 2.628 251 F HA 0.665 5.192 4.527 0.000 0.000 0.309 251 F C -0.257 175.559 175.800 0.027 0.000 1.108 251 F CA -0.971 57.048 58.000 0.032 0.000 0.971 251 F CB 1.746 40.768 39.000 0.037 0.000 1.279 251 F HN -0.110 nan 8.300 nan 0.000 0.441 252 V N 4.416 124.439 119.914 0.183 0.000 2.604 252 V HA 0.537 4.657 4.120 0.000 0.000 0.305 252 V C -2.227 173.949 176.094 0.136 0.000 1.043 252 V CA -2.100 60.275 62.300 0.124 0.000 0.888 252 V CB 2.342 34.205 31.823 0.066 0.000 0.995 252 V HN 0.443 nan 8.190 nan 0.000 0.429 253 P HA 0.188 nan 4.420 nan 0.000 0.275 253 P C 0.389 177.740 177.300 0.086 0.000 1.227 253 P CA 0.029 63.188 63.100 0.098 0.000 0.781 253 P CB 1.104 32.846 31.700 0.071 0.000 0.906 254 T N -0.460 114.147 114.554 0.088 0.000 3.018 254 T HA 0.154 4.504 4.350 0.000 0.000 0.246 254 T C 0.492 175.235 174.700 0.072 0.000 1.026 254 T CA 0.258 62.402 62.100 0.074 0.000 1.081 254 T CB 0.010 68.920 68.868 0.071 0.000 0.970 254 T HN 0.570 nan 8.240 nan 0.000 0.475 255 K N 0.286 120.734 120.400 0.080 0.000 2.546 255 K HA 0.674 4.994 4.320 0.000 0.000 0.264 255 K C -2.190 174.471 176.600 0.101 0.000 0.937 255 K CA -1.080 55.259 56.287 0.086 0.000 0.833 255 K CB 1.561 34.107 32.500 0.076 0.000 1.378 255 K HN 0.039 nan 8.250 nan 0.000 0.432 256 I N 1.954 122.601 120.570 0.128 0.000 2.418 256 I HA 0.217 4.387 4.170 0.000 0.000 0.287 256 I C -0.944 175.293 176.117 0.200 0.000 1.008 256 I CA -0.278 61.117 61.300 0.157 0.000 1.104 256 I CB 1.977 40.090 38.000 0.188 0.000 1.264 256 I HN 0.675 nan 8.210 nan 0.000 0.438 257 E N 5.432 125.690 120.200 0.097 0.000 2.234 257 E HA 0.394 4.744 4.350 0.000 0.000 0.266 257 E C -0.982 175.489 176.600 -0.215 0.000 0.877 257 E CA -1.106 55.307 56.400 0.022 0.000 0.758 257 E CB 1.778 31.497 29.700 0.031 0.000 1.170 257 E HN 0.485 nan 8.360 nan 0.000 0.415 258 Q N 3.550 122.990 119.800 -0.599 0.000 2.263 258 Q HA 0.069 4.409 4.340 0.000 0.000 0.270 258 Q C 0.045 175.866 176.000 -0.298 0.000 1.104 258 Q CA 0.242 55.638 55.803 -0.679 0.000 0.909 258 Q CB 0.462 28.551 28.738 -1.082 0.000 1.214 258 Q HN 0.782 nan 8.270 nan 0.000 0.400 259 I N 2.792 123.239 120.570 -0.205 0.000 3.419 259 I HA 0.120 4.290 4.170 0.000 0.000 0.286 259 I C 0.463 176.510 176.117 -0.117 0.000 1.268 259 I CA 0.454 61.676 61.300 -0.129 0.000 1.414 259 I CB 0.214 38.154 38.000 -0.100 0.000 1.074 259 I HN 0.699 nan 8.210 nan 0.000 0.457 260 E N -0.212 119.902 120.200 -0.143 0.000 2.401 260 E HA 0.568 4.918 4.350 0.000 0.000 0.280 260 E C -1.413 175.114 176.600 -0.122 0.000 1.039 260 E CA -0.621 55.712 56.400 -0.112 0.000 0.814 260 E CB 2.062 31.708 29.700 -0.089 0.000 1.275 260 E HN 0.052 nan 8.360 nan 0.000 0.448 261 A N 0.890 123.659 122.820 -0.084 0.000 2.286 261 A HA 0.912 5.232 4.320 0.000 0.000 0.286 261 A C 0.152 177.683 177.584 -0.087 0.000 1.097 261 A CA 0.531 52.527 52.037 -0.068 0.000 0.821 261 A CB 1.016 19.998 19.000 -0.031 0.000 1.076 261 A HN 0.694 nan 8.150 nan 0.000 0.490 262 G N -0.912 107.819 108.800 -0.116 0.000 2.340 262 G HA2 0.526 4.486 3.960 0.000 0.000 0.300 262 G HA3 0.526 4.486 3.960 0.000 0.000 0.300 262 G C -0.720 173.984 174.900 -0.327 0.000 1.488 262 G CA 0.078 45.076 45.100 -0.171 0.000 0.878 262 G HN 1.607 nan 8.290 nan 0.000 0.618 263 T N 0.093 114.391 114.554 -0.428 0.000 3.241 263 T HA 0.690 5.040 4.350 0.000 0.000 0.387 263 T C -2.367 171.939 174.700 -0.658 0.000 1.451 263 T CA -1.313 60.216 62.100 -0.953 0.000 1.363 263 T CB 1.695 70.179 68.868 -0.640 0.000 1.074 263 T HN 0.539 nan 8.240 nan 0.000 0.598 264 P HA 0.420 nan 4.420 nan 0.000 0.276 264 P C 0.852 177.990 177.300 -0.271 0.000 1.244 264 P CA -0.123 62.697 63.100 -0.466 0.000 0.801 264 P CB 0.978 32.653 31.700 -0.042 0.000 1.006 265 G N 1.646 110.332 108.800 -0.190 0.000 2.529 265 G HA2 0.301 4.261 3.960 0.000 0.000 0.234 265 G HA3 0.301 4.261 3.960 0.000 0.000 0.234 265 G C -0.504 174.343 174.900 -0.089 0.000 1.527 265 G CA -0.519 44.506 45.100 -0.126 0.000 1.062 265 G HN 0.530 nan 8.290 nan 0.000 0.558 266 R N -1.128 119.318 120.500 -0.089 0.000 2.508 266 R HA 0.414 4.754 4.340 0.000 0.000 0.283 266 R C -1.286 174.958 176.300 -0.093 0.000 1.120 266 R CA -0.420 55.636 56.100 -0.075 0.000 0.958 266 R CB 1.628 31.879 30.300 -0.081 0.000 1.215 266 R HN 0.311 nan 8.270 nan 0.000 0.427 267 L N 1.765 122.959 121.223 -0.048 0.000 2.341 267 L HA 0.605 4.946 4.340 0.000 0.000 0.267 267 L C -0.479 176.388 176.870 -0.005 0.000 1.009 267 L CA -1.029 53.782 54.840 -0.048 0.000 0.819 267 L CB 2.332 44.395 42.059 0.007 0.000 1.323 267 L HN 0.365 nan 8.230 nan 0.000 0.425 268 K N 1.626 122.021 120.400 -0.009 0.000 2.339 268 K HA 0.561 4.881 4.320 0.000 0.000 0.264 268 K C -1.500 175.143 176.600 0.073 0.000 0.986 268 K CA -0.486 55.806 56.287 0.008 0.000 0.866 268 K CB 1.702 34.186 32.500 -0.026 0.000 1.103 268 K HN 0.381 nan 8.250 nan 0.000 0.441 269 V N 3.839 123.836 119.914 0.138 0.000 2.394 269 V HA 0.293 4.413 4.120 0.000 0.000 0.282 269 V C -0.306 175.858 176.094 0.117 0.000 1.031 269 V CA -0.535 61.862 62.300 0.162 0.000 0.881 269 V CB 1.598 33.569 31.823 0.246 0.000 0.982 269 V HN 0.813 nan 8.190 nan 0.000 0.451 270 T N 4.009 118.621 114.554 0.096 0.000 2.779 270 T HA 0.786 5.136 4.350 0.000 0.000 0.280 270 T C -0.143 174.622 174.700 0.109 0.000 0.987 270 T CA -0.426 61.726 62.100 0.086 0.000 0.966 270 T CB 1.669 70.579 68.868 0.069 0.000 0.933 270 T HN 0.908 nan 8.240 nan 0.000 0.442 271 A N 2.943 125.846 122.820 0.138 0.000 2.393 271 A HA 0.734 5.054 4.320 0.000 0.000 0.306 271 A C -0.334 177.446 177.584 0.325 0.000 1.050 271 A CA -0.918 51.248 52.037 0.216 0.000 0.724 271 A CB 1.445 20.586 19.000 0.235 0.000 1.248 271 A HN 0.706 nan 8.150 nan 0.000 0.424 272 K N 0.948 121.490 120.400 0.237 0.000 2.098 272 K HA 0.508 4.828 4.320 0.000 0.000 0.261 272 K C 0.381 176.938 176.600 -0.072 0.000 0.987 272 K CA -0.255 56.106 56.287 0.124 0.000 0.916 272 K CB 1.287 33.815 32.500 0.045 0.000 1.039 272 K HN 0.738 nan 8.250 nan 0.000 0.455 273 S N 0.545 116.018 115.700 -0.377 0.000 2.593 273 S HA 0.031 4.501 4.470 0.000 0.000 0.269 273 S C 1.006 175.391 174.600 -0.358 0.000 1.334 273 S CA -0.238 57.498 58.200 -0.772 0.000 1.015 273 S CB 0.932 63.706 63.200 -0.710 0.000 0.912 273 S HN 0.653 nan 8.310 nan 0.000 0.541 274 T N 3.124 117.481 114.554 -0.329 0.000 2.915 274 T HA -0.056 4.294 4.350 0.000 0.000 0.269 274 T C 1.064 175.694 174.700 -0.117 0.000 1.071 274 T CA 1.796 63.803 62.100 -0.154 0.000 1.132 274 T CB -0.385 68.420 68.868 -0.105 0.000 0.878 274 T HN 0.855 nan 8.240 nan 0.000 0.479 275 N N -0.058 118.557 118.700 -0.142 0.000 2.575 275 N HA 0.083 4.823 4.740 0.000 0.000 0.258 275 N C 0.860 176.317 175.510 -0.089 0.000 1.019 275 N CA 0.235 53.229 53.050 -0.092 0.000 0.909 275 N CB -0.151 38.293 38.487 -0.071 0.000 1.728 275 N HN 0.278 nan 8.380 nan 0.000 0.604 276 S N -0.098 115.533 115.700 -0.114 0.000 2.617 276 S HA 0.188 4.658 4.470 0.000 0.000 0.255 276 S C 0.868 175.420 174.600 -0.080 0.000 1.318 276 S CA -0.081 58.068 58.200 -0.085 0.000 0.978 276 S CB 0.984 64.138 63.200 -0.077 0.000 0.961 276 S HN 0.152 nan 8.310 nan 0.000 0.582 277 E N 0.021 120.195 120.200 -0.043 0.000 2.415 277 E HA 0.206 4.556 4.350 0.000 0.000 0.197 277 E C 0.547 177.145 176.600 -0.004 0.000 1.007 277 E CA 0.085 56.471 56.400 -0.024 0.000 0.890 277 E CB -0.298 29.398 29.700 -0.008 0.000 0.891 277 E HN 0.755 nan 8.360 nan 0.000 0.496 278 E N 0.053 120.256 120.200 0.006 0.000 2.537 278 E HA -0.064 4.286 4.350 0.000 0.000 0.269 278 E C -0.631 176.050 176.600 0.135 0.000 1.038 278 E CA 0.816 57.257 56.400 0.070 0.000 0.977 278 E CB 0.450 30.211 29.700 0.103 0.000 0.973 278 E HN -0.065 nan 8.360 nan 0.000 0.456 279 T N 3.083 117.743 114.554 0.176 0.000 2.916 279 T HA 0.500 4.850 4.350 0.000 0.000 0.298 279 T C -0.764 174.043 174.700 0.177 0.000 1.031 279 T CA -0.615 61.602 62.100 0.194 0.000 0.993 279 T CB 0.583 69.515 68.868 0.107 0.000 1.045 279 T HN 0.463 nan 8.240 nan 0.000 0.454 280 I N -0.003 120.663 120.570 0.160 0.000 2.740 280 I HA 0.875 5.045 4.170 0.000 0.000 0.303 280 I C -0.729 175.394 176.117 0.009 0.000 1.044 280 I CA -0.844 60.465 61.300 0.015 0.000 1.064 280 I CB 2.302 40.197 38.000 -0.174 0.000 1.249 280 I HN 0.423 nan 8.210 nan 0.000 0.433 281 E N 2.782 122.969 120.200 -0.021 0.000 2.246 281 E HA 0.482 4.832 4.350 0.000 0.000 0.266 281 E C -1.614 174.941 176.600 -0.076 0.000 0.880 281 E CA -0.601 55.785 56.400 -0.023 0.000 0.762 281 E CB 1.873 31.560 29.700 -0.022 0.000 1.180 281 E HN 0.633 nan 8.360 nan 0.000 0.416 282 D N 1.545 121.886 120.400 -0.098 0.000 2.592 282 D HA 0.229 4.869 4.640 0.000 0.000 0.263 282 D C -1.356 174.712 176.300 -0.387 0.000 1.132 282 D CA -0.528 53.295 54.000 -0.294 0.000 0.996 282 D CB 1.786 42.314 40.800 -0.454 0.000 1.442 282 D HN 0.489 nan 8.370 nan 0.000 0.486 283 E N 0.486 120.339 120.200 -0.578 0.000 2.210 283 E HA 0.583 4.933 4.350 0.000 0.000 0.266 283 E C -1.305 174.871 176.600 -0.707 0.000 0.883 283 E CA -0.657 55.468 56.400 -0.459 0.000 0.761 283 E CB 1.455 31.017 29.700 -0.230 0.000 1.156 283 E HN 0.166 nan 8.360 nan 0.000 0.412 284 F N 1.220 121.136 119.950 -0.057 0.000 2.618 284 F HA 0.394 4.921 4.527 0.000 0.000 0.332 284 F C 1.304 177.070 175.800 -0.056 0.000 1.061 284 F CA -1.065 56.900 58.000 -0.058 0.000 0.974 284 F CB 1.425 40.390 39.000 -0.059 0.000 1.310 284 F HN 0.414 nan 8.300 nan 0.000 0.491 285 N N -0.577 118.213 118.700 0.150 0.000 2.368 285 N HA 0.055 4.795 4.740 0.000 0.000 0.176 285 N C -0.257 175.297 175.510 0.074 0.000 1.021 285 N CA 0.876 53.964 53.050 0.064 0.000 0.888 285 N CB 0.359 38.863 38.487 0.029 0.000 0.995 285 N HN 0.461 nan 8.380 nan 0.000 0.437 286 T N 0.661 115.259 114.554 0.073 0.000 2.971 286 T HA 0.397 4.747 4.350 0.000 0.000 0.304 286 T C -0.788 173.887 174.700 -0.042 0.000 1.038 286 T CA -0.479 61.634 62.100 0.021 0.000 1.007 286 T CB 2.947 71.791 68.868 -0.040 0.000 1.055 286 T HN -0.347 nan 8.240 nan 0.000 0.451 287 V N 3.946 123.839 119.914 -0.037 0.000 2.357 287 V HA 0.502 4.622 4.120 0.000 0.000 0.284 287 V C -0.535 175.494 176.094 -0.108 0.000 1.018 287 V CA -0.812 61.421 62.300 -0.112 0.000 0.841 287 V CB 1.410 33.198 31.823 -0.059 0.000 0.991 287 V HN 0.702 nan 8.190 nan 0.000 0.437 288 L N 6.922 128.043 121.223 -0.171 0.000 2.255 288 L HA 0.522 4.862 4.340 0.000 0.000 0.289 288 L C -0.488 176.283 176.870 -0.165 0.000 1.046 288 L CA 0.187 54.927 54.840 -0.167 0.000 0.816 288 L CB 0.822 42.761 42.059 -0.200 0.000 1.197 288 L HN 0.534 nan 8.230 nan 0.000 0.427 289 L N 6.183 127.309 121.223 -0.163 0.000 2.255 289 L HA 0.601 4.941 4.340 0.000 0.000 0.289 289 L C 0.149 176.903 176.870 -0.193 0.000 1.046 289 L CA -0.353 54.381 54.840 -0.177 0.000 0.816 289 L CB 1.074 42.999 42.059 -0.223 0.000 1.197 289 L HN 0.816 nan 8.230 nan 0.000 0.427 290 A N 4.354 127.085 122.820 -0.149 0.000 2.842 290 A HA 0.548 4.868 4.320 0.000 0.000 0.339 290 A C -0.067 177.453 177.584 -0.105 0.000 1.177 290 A CA -0.371 51.586 52.037 -0.133 0.000 0.797 290 A CB 0.537 19.466 19.000 -0.119 0.000 1.094 290 A HN 0.490 nan 8.150 nan 0.000 0.474 291 V N -0.545 119.307 119.914 -0.104 0.000 2.562 291 V HA 0.718 4.838 4.120 0.000 0.000 0.274 291 V C 0.411 176.477 176.094 -0.048 0.000 1.075 291 V CA -0.026 62.236 62.300 -0.064 0.000 1.204 291 V CB -0.702 31.092 31.823 -0.048 0.000 1.478 291 V HN 2.157 nan 8.190 nan 0.000 0.622 292 G N 1.618 110.384 108.800 -0.057 0.000 2.756 292 G HA2 -0.035 3.925 3.960 0.000 0.000 0.678 292 G HA3 -0.035 3.925 3.960 0.000 0.000 0.678 292 G C -0.640 174.249 174.900 -0.017 0.000 1.349 292 G CA -0.439 44.642 45.100 -0.032 0.000 0.847 292 G HN 1.000 nan 8.290 nan 0.000 0.548 293 R N 0.393 120.902 120.500 0.014 0.000 2.604 293 R HA 0.494 4.834 4.340 0.000 0.000 0.281 293 R C -1.594 174.741 176.300 0.058 0.000 1.020 293 R CA -1.064 55.061 56.100 0.041 0.000 0.899 293 R CB 2.186 32.519 30.300 0.055 0.000 1.205 293 R HN 0.571 nan 8.270 nan 0.000 0.450 294 D N 1.358 121.801 120.400 0.071 0.000 2.175 294 D HA 0.205 4.845 4.640 0.000 0.000 0.248 294 D C -0.131 176.218 176.300 0.081 0.000 1.047 294 D CA -0.379 53.664 54.000 0.072 0.000 0.883 294 D CB 1.659 42.504 40.800 0.075 0.000 1.180 294 D HN 0.276 nan 8.370 nan 0.000 0.438 295 S N 0.508 116.252 115.700 0.073 0.000 2.562 295 S HA 0.073 4.543 4.470 0.000 0.000 0.281 295 S C 0.343 174.993 174.600 0.084 0.000 1.333 295 S CA -0.552 57.693 58.200 0.076 0.000 1.052 295 S CB 0.383 63.620 63.200 0.063 0.000 0.884 295 S HN 0.478 nan 8.310 nan 0.000 0.506 296 C N 3.453 122.808 119.300 0.092 0.000 2.615 296 C HA 0.285 4.745 4.460 0.000 0.000 0.503 296 C C 1.901 176.942 174.990 0.086 0.000 1.039 296 C CA -0.645 58.435 59.018 0.105 0.000 1.226 296 C CB -2.360 25.451 27.740 0.119 0.000 1.447 296 C HN 1.045 nan 8.230 nan 0.000 0.572 297 T N -2.287 112.316 114.554 0.081 0.000 2.955 297 T HA 0.048 4.398 4.350 0.000 0.000 0.251 297 T C 1.963 176.709 174.700 0.078 0.000 1.002 297 T CA -0.149 61.994 62.100 0.071 0.000 0.970 297 T CB 0.154 69.055 68.868 0.055 0.000 1.091 297 T HN 0.365 nan 8.240 nan 0.000 0.495 298 R N 2.870 123.418 120.500 0.080 0.000 2.096 298 R HA -0.036 4.304 4.340 0.000 0.000 0.229 298 R C 2.131 178.484 176.300 0.089 0.000 1.134 298 R CA 2.132 58.276 56.100 0.073 0.000 0.917 298 R CB -1.763 28.577 30.300 0.067 0.000 0.832 298 R HN 0.638 nan 8.270 nan 0.000 0.430 299 T N -0.398 114.228 114.554 0.120 0.000 3.256 299 T HA 0.339 4.689 4.350 0.000 0.000 0.237 299 T C 1.201 176.034 174.700 0.222 0.000 0.908 299 T CA -0.409 61.773 62.100 0.137 0.000 0.966 299 T CB -0.918 68.009 68.868 0.099 0.000 1.134 299 T HN 0.394 nan 8.240 nan 0.000 0.573 300 I N -2.868 117.803 120.570 0.169 0.000 3.927 300 I HA 0.573 4.743 4.170 0.000 0.000 0.332 300 I C 1.133 177.355 176.117 0.176 0.000 1.485 300 I CA -0.789 60.594 61.300 0.138 0.000 1.131 300 I CB -0.497 37.529 38.000 0.042 0.000 1.092 300 I HN 0.349 nan 8.210 nan 0.000 0.410 301 G N 2.480 111.380 108.800 0.166 0.000 2.314 301 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 301 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 301 G C 0.503 175.516 174.900 0.188 0.000 1.059 301 G CA 0.498 45.697 45.100 0.165 0.000 0.982 301 G HN 0.515 nan 8.290 nan 0.000 0.505 302 L N -0.847 120.455 121.223 0.131 0.000 2.156 302 L HA -0.046 4.294 4.340 0.000 0.000 0.208 302 L C 2.796 179.633 176.870 -0.054 0.000 1.095 302 L CA 1.813 56.671 54.840 0.030 0.000 0.770 302 L CB -0.290 41.782 42.059 0.022 0.000 0.914 302 L HN 0.489 nan 8.230 nan 0.000 0.439 303 E N -0.280 119.913 120.200 -0.012 0.000 2.049 303 E HA -0.269 4.081 4.350 0.000 0.000 0.198 303 E C 1.962 178.536 176.600 -0.042 0.000 1.007 303 E CA 1.938 58.324 56.400 -0.024 0.000 0.809 303 E CB -1.082 28.617 29.700 -0.001 0.000 0.749 303 E HN 0.450 nan 8.360 nan 0.000 0.450 304 T N -1.290 113.253 114.554 -0.019 0.000 3.118 304 T HA -0.070 4.280 4.350 0.000 0.000 0.269 304 T C 1.318 175.971 174.700 -0.078 0.000 1.166 304 T CA 1.156 63.246 62.100 -0.016 0.000 1.073 304 T CB -0.384 68.509 68.868 0.041 0.000 0.884 304 T HN 0.196 nan 8.240 nan 0.000 0.550 305 V N -4.835 114.970 119.914 -0.181 0.000 3.392 305 V HA 0.665 4.785 4.120 0.000 0.000 0.294 305 V C 1.387 177.339 176.094 -0.237 0.000 1.561 305 V CA -0.147 61.993 62.300 -0.267 0.000 1.056 305 V CB -0.604 30.835 31.823 -0.640 0.000 0.882 305 V HN 0.542 nan 8.190 nan 0.000 0.440 306 G N 1.417 110.112 108.800 -0.175 0.000 2.273 306 G HA2 -0.191 3.769 3.960 0.000 0.000 0.280 306 G HA3 -0.191 3.769 3.960 0.000 0.000 0.280 306 G C 0.021 174.825 174.900 -0.160 0.000 1.047 306 G CA 0.314 45.336 45.100 -0.129 0.000 0.869 306 G HN 0.891 nan 8.290 nan 0.000 0.502 307 V N 0.170 119.962 119.914 -0.203 0.000 2.508 307 V HA 0.223 4.343 4.120 0.000 0.000 0.281 307 V C 1.074 177.100 176.094 -0.114 0.000 1.041 307 V CA 0.062 62.247 62.300 -0.191 0.000 1.016 307 V CB 1.227 32.917 31.823 -0.221 0.000 0.984 307 V HN 0.413 nan 8.190 nan 0.000 0.478 308 K N 5.200 125.542 120.400 -0.097 0.000 2.322 308 K HA 0.523 4.843 4.320 0.000 0.000 0.283 308 K C -0.266 176.304 176.600 -0.050 0.000 1.042 308 K CA -0.119 56.130 56.287 -0.064 0.000 0.958 308 K CB 0.788 33.253 32.500 -0.057 0.000 0.984 308 K HN 0.729 nan 8.250 nan 0.000 0.473 309 I N -0.330 120.220 120.570 -0.032 0.000 2.646 309 I HA 0.372 4.542 4.170 0.000 0.000 0.299 309 I C -0.348 175.761 176.117 -0.013 0.000 1.036 309 I CA -1.139 60.151 61.300 -0.018 0.000 1.074 309 I CB 1.771 39.769 38.000 -0.004 0.000 1.258 309 I HN 0.381 nan 8.210 nan 0.000 0.430 310 N N 4.476 123.171 118.700 -0.009 0.000 2.417 310 N HA -0.045 4.696 4.740 0.000 0.000 0.272 310 N C 0.760 176.271 175.510 0.002 0.000 1.304 310 N CA 0.501 53.548 53.050 -0.005 0.000 0.906 310 N CB 0.576 39.060 38.487 -0.004 0.000 1.135 310 N HN 0.671 nan 8.380 nan 0.000 0.483 311 E N 3.831 124.031 120.200 0.001 0.000 2.072 311 E HA -0.203 4.147 4.350 0.000 0.000 0.191 311 E C 1.389 177.995 176.600 0.010 0.000 0.985 311 E CA 0.937 57.340 56.400 0.005 0.000 0.801 311 E CB -0.085 29.616 29.700 0.003 0.000 0.750 311 E HN 0.726 nan 8.360 nan 0.000 0.452 312 K N 0.510 120.914 120.400 0.008 0.000 1.991 312 K HA -0.160 4.160 4.320 0.000 0.000 0.212 312 K C 2.211 178.820 176.600 0.015 0.000 1.049 312 K CA 2.332 58.625 56.287 0.010 0.000 0.932 312 K CB -0.198 32.306 32.500 0.007 0.000 0.717 312 K HN 0.255 nan 8.250 nan 0.000 0.441 313 T N -4.045 110.517 114.554 0.014 0.000 2.976 313 T HA 0.187 4.537 4.350 0.000 0.000 0.257 313 T C 1.494 176.209 174.700 0.026 0.000 1.051 313 T CA 1.058 63.170 62.100 0.020 0.000 1.141 313 T CB 0.213 69.091 68.868 0.017 0.000 0.881 313 T HN 0.501 nan 8.240 nan 0.000 0.461 314 G N 1.229 110.042 108.800 0.022 0.000 2.179 314 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 314 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 314 G C 0.070 174.987 174.900 0.028 0.000 0.990 314 G CA -0.137 44.980 45.100 0.029 0.000 0.646 314 G HN 0.600 nan 8.290 nan 0.000 0.517 315 K N 0.436 120.848 120.400 0.021 0.000 2.168 315 K HA 0.503 4.823 4.320 0.000 0.000 0.258 315 K C 0.645 177.249 176.600 0.007 0.000 1.010 315 K CA -0.309 55.989 56.287 0.017 0.000 0.929 315 K CB 0.953 33.460 32.500 0.012 0.000 0.998 315 K HN 0.331 nan 8.250 nan 0.000 0.479 316 I N 4.290 124.863 120.570 0.006 0.000 2.306 316 I HA 0.155 4.325 4.170 0.000 0.000 0.288 316 I C -2.108 173.996 176.117 -0.021 0.000 1.036 316 I CA -2.288 59.007 61.300 -0.008 0.000 1.221 316 I CB 1.164 39.163 38.000 -0.001 0.000 1.385 316 I HN 0.138 nan 8.210 nan 0.000 0.472 317 P HA 0.167 nan 4.420 nan 0.000 0.269 317 P C -0.651 176.621 177.300 -0.047 0.000 1.209 317 P CA -0.047 63.028 63.100 -0.042 0.000 0.776 317 P CB 1.124 32.800 31.700 -0.041 0.000 0.876 318 V N 1.023 120.906 119.914 -0.052 0.000 3.077 318 V HA 0.315 4.435 4.120 0.000 0.000 0.299 318 V C -0.080 175.989 176.094 -0.042 0.000 1.276 318 V CA -0.522 61.753 62.300 -0.042 0.000 0.993 318 V CB 2.407 34.216 31.823 -0.023 0.000 1.076 318 V HN 0.739 nan 8.190 nan 0.000 0.434 319 T N 0.237 114.779 114.554 -0.019 0.000 2.802 319 T HA 0.116 4.466 4.350 0.000 0.000 0.305 319 T C 1.028 175.726 174.700 -0.004 0.000 1.053 319 T CA 0.448 62.542 62.100 -0.010 0.000 1.058 319 T CB 0.652 69.526 68.868 0.010 0.000 0.988 319 T HN 0.922 nan 8.240 nan 0.000 0.539 320 D N -0.312 120.085 120.400 -0.006 0.000 2.411 320 D HA -0.139 4.501 4.640 0.000 0.000 0.226 320 D C 0.918 177.249 176.300 0.052 0.000 0.988 320 D CA 0.832 54.836 54.000 0.007 0.000 0.938 320 D CB -0.262 40.545 40.800 0.012 0.000 0.883 320 D HN 0.860 nan 8.370 nan 0.000 0.525 321 E N -0.489 119.749 120.200 0.063 0.000 2.558 321 E HA 0.083 4.433 4.350 0.000 0.000 0.205 321 E C -0.454 176.230 176.600 0.139 0.000 1.006 321 E CA -0.198 56.254 56.400 0.087 0.000 0.961 321 E CB 0.270 30.021 29.700 0.085 0.000 1.044 321 E HN 0.024 nan 8.360 nan 0.000 0.465 322 E N 0.389 120.669 120.200 0.134 0.000 2.971 322 E HA -0.257 4.093 4.350 0.000 0.000 0.278 322 E C -0.268 176.523 176.600 0.317 0.000 1.009 322 E CA 0.650 57.154 56.400 0.174 0.000 0.862 322 E CB -1.185 28.611 29.700 0.160 0.000 1.436 322 E HN 0.296 nan 8.360 nan 0.000 0.434 323 Q N 0.918 120.862 119.800 0.240 0.000 2.256 323 Q HA 0.354 4.694 4.340 0.000 0.000 0.254 323 Q C 0.366 176.300 176.000 -0.109 0.000 0.916 323 Q CA 0.121 55.932 55.803 0.013 0.000 0.932 323 Q CB 0.895 29.631 28.738 -0.004 0.000 1.207 323 Q HN 0.286 nan 8.270 nan 0.000 0.426 324 T N 0.486 114.906 114.554 -0.223 0.000 2.754 324 T HA 0.027 4.377 4.350 0.000 0.000 0.286 324 T C 1.364 175.945 174.700 -0.198 0.000 0.997 324 T CA -0.083 61.907 62.100 -0.183 0.000 0.982 324 T CB 0.437 69.182 68.868 -0.205 0.000 1.027 324 T HN 0.831 nan 8.240 nan 0.000 0.529 325 N N 0.168 118.775 118.700 -0.154 0.000 2.192 325 N HA -0.128 4.612 4.740 0.000 0.000 0.188 325 N C 0.389 175.800 175.510 -0.166 0.000 1.013 325 N CA 0.965 53.935 53.050 -0.134 0.000 0.863 325 N CB -1.193 37.234 38.487 -0.101 0.000 0.990 325 N HN 0.456 nan 8.380 nan 0.000 0.430 326 V N 3.532 123.298 119.914 -0.246 0.000 2.387 326 V HA 0.125 4.246 4.120 0.000 0.000 0.260 326 V C -1.104 174.762 176.094 -0.380 0.000 1.054 326 V CA -1.155 60.962 62.300 -0.305 0.000 0.967 326 V CB 0.998 32.543 31.823 -0.464 0.000 1.036 326 V HN 0.164 nan 8.190 nan 0.000 0.481 327 P HA -0.198 nan 4.420 nan 0.000 0.220 327 P C 1.019 178.211 177.300 -0.180 0.000 1.144 327 P CA 1.641 64.650 63.100 -0.152 0.000 0.800 327 P CB 0.018 31.727 31.700 0.016 0.000 0.772 328 Y N -1.893 118.290 120.300 -0.196 0.000 2.482 328 Y HA 0.438 4.988 4.550 0.000 0.000 0.270 328 Y C 0.893 176.688 175.900 -0.175 0.000 1.152 328 Y CA -1.003 57.022 58.100 -0.126 0.000 1.292 328 Y CB -0.788 37.626 38.460 -0.077 0.000 1.070 328 Y HN -0.239 nan 8.280 nan 0.000 0.528 329 I N 1.399 121.523 120.570 -0.744 0.000 2.377 329 I HA 0.298 4.468 4.170 0.000 0.000 0.293 329 I C -1.176 174.600 176.117 -0.569 0.000 0.987 329 I CA -0.833 60.153 61.300 -0.524 0.000 1.185 329 I CB 1.044 38.656 38.000 -0.646 0.000 1.341 329 I HN -0.037 nan 8.210 nan 0.000 0.455 330 Y N 4.031 124.333 120.300 0.004 0.000 2.562 330 Y HA 0.790 5.340 4.550 0.000 0.000 0.343 330 Y C 0.097 176.016 175.900 0.032 0.000 1.025 330 Y CA -0.924 57.181 58.100 0.010 0.000 1.082 330 Y CB 2.031 40.505 38.460 0.024 0.000 1.264 330 Y HN 0.520 nan 8.280 nan 0.000 0.478 331 A N 2.488 125.427 122.820 0.197 0.000 2.414 331 A HA 0.843 5.163 4.320 0.000 0.000 0.306 331 A C -1.757 175.901 177.584 0.123 0.000 1.054 331 A CA -0.594 51.517 52.037 0.124 0.000 0.724 331 A CB 1.058 20.099 19.000 0.068 0.000 1.267 331 A HN 0.520 nan 8.150 nan 0.000 0.418 332 I N 1.375 122.005 120.570 0.101 0.000 2.647 332 I HA 0.687 4.857 4.170 0.000 0.000 0.295 332 I C 0.950 177.121 176.117 0.089 0.000 1.078 332 I CA 0.964 62.322 61.300 0.097 0.000 1.048 332 I CB 1.122 39.167 38.000 0.075 0.000 1.239 332 I HN 1.418 nan 8.210 nan 0.000 0.421 333 G N 6.421 115.287 108.800 0.111 0.000 2.527 333 G HA2 -0.261 3.699 3.960 0.000 0.000 0.262 333 G HA3 -0.261 3.699 3.960 0.000 0.000 0.262 333 G C 0.463 175.425 174.900 0.103 0.000 1.153 333 G CA 0.439 45.599 45.100 0.101 0.000 0.954 333 G HN 0.453 nan 8.290 nan 0.000 0.552 334 D N 0.944 121.397 120.400 0.088 0.000 2.149 334 D HA 0.012 4.652 4.640 0.000 0.000 0.201 334 D C 2.584 178.931 176.300 0.079 0.000 0.972 334 D CA 1.488 55.543 54.000 0.092 0.000 0.835 334 D CB -0.299 40.560 40.800 0.097 0.000 0.966 334 D HN 0.706 nan 8.370 nan 0.000 0.476 335 I N -1.245 119.367 120.570 0.070 0.000 2.916 335 I HA -0.051 4.119 4.170 0.000 0.000 0.267 335 I C 0.636 176.779 176.117 0.044 0.000 1.263 335 I CA 0.211 61.546 61.300 0.058 0.000 1.471 335 I CB -0.512 37.522 38.000 0.056 0.000 1.089 335 I HN -0.172 nan 8.210 nan 0.000 0.468 336 L N 2.053 123.303 121.223 0.045 0.000 2.467 336 L HA 0.141 4.481 4.340 0.000 0.000 0.270 336 L C 0.626 177.496 176.870 0.001 0.000 1.205 336 L CA 0.349 55.199 54.840 0.017 0.000 0.828 336 L CB 0.279 42.344 42.059 0.010 0.000 1.101 336 L HN 0.308 nan 8.230 nan 0.000 0.479 337 E N 0.954 121.138 120.200 -0.026 0.000 2.249 337 E HA 0.274 4.624 4.350 0.000 0.000 0.280 337 E C 0.529 177.098 176.600 -0.053 0.000 1.016 337 E CA 0.080 56.463 56.400 -0.028 0.000 0.830 337 E CB 1.133 30.815 29.700 -0.029 0.000 1.081 337 E HN 0.769 nan 8.360 nan 0.000 0.395 338 G N 3.853 112.632 108.800 -0.035 0.000 2.323 338 G HA2 -0.238 3.722 3.960 0.000 0.000 0.292 338 G HA3 -0.238 3.722 3.960 0.000 0.000 0.292 338 G C -0.214 174.648 174.900 -0.064 0.000 1.040 338 G CA 0.511 45.585 45.100 -0.043 0.000 0.942 338 G HN 0.344 nan 8.290 nan 0.000 0.506 339 K N -1.238 119.145 120.400 -0.029 0.000 2.349 339 K HA 0.718 5.038 4.320 0.000 0.000 0.243 339 K C 0.374 177.027 176.600 0.089 0.000 1.058 339 K CA -1.176 55.121 56.287 0.017 0.000 0.871 339 K CB 0.929 33.436 32.500 0.012 0.000 1.337 339 K HN 0.112 nan 8.250 nan 0.000 0.469 340 L N 1.520 122.841 121.223 0.163 0.000 2.326 340 L HA 0.251 4.591 4.340 0.000 0.000 0.278 340 L C 0.328 177.270 176.870 0.119 0.000 1.092 340 L CA -0.002 54.906 54.840 0.113 0.000 0.810 340 L CB 0.370 42.484 42.059 0.092 0.000 1.153 340 L HN 0.435 nan 8.230 nan 0.000 0.439 341 E N 5.134 125.400 120.200 0.110 0.000 2.127 341 E HA 0.428 4.778 4.350 0.000 0.000 0.262 341 E C -1.086 175.576 176.600 0.103 0.000 1.144 341 E CA -0.052 56.422 56.400 0.124 0.000 1.144 341 E CB 0.124 29.920 29.700 0.161 0.000 1.297 341 E HN 0.392 nan 8.360 nan 0.000 0.469 342 L N 0.291 121.550 121.223 0.061 0.000 2.401 342 L HA 0.313 4.653 4.340 0.000 0.000 0.266 342 L C 1.200 178.082 176.870 0.020 0.000 0.991 342 L CA -0.671 54.181 54.840 0.019 0.000 0.818 342 L CB 2.048 44.096 42.059 -0.018 0.000 1.321 342 L HN 0.126 nan 8.230 nan 0.000 0.413 343 T N 0.827 115.391 114.554 0.015 0.000 2.674 343 T HA -0.074 4.276 4.350 0.000 0.000 0.265 343 T C -1.068 173.628 174.700 -0.005 0.000 1.039 343 T CA 1.752 63.858 62.100 0.010 0.000 1.150 343 T CB -0.602 68.272 68.868 0.011 0.000 0.864 343 T HN 0.485 nan 8.240 nan 0.000 0.427 344 P HA -0.022 nan 4.420 nan 0.000 0.216 344 P C 1.626 178.894 177.300 -0.054 0.000 1.150 344 P CA 0.525 63.607 63.100 -0.031 0.000 0.837 344 P CB -0.226 31.453 31.700 -0.036 0.000 0.786 345 V N 0.629 120.506 119.914 -0.063 0.000 2.220 345 V HA -0.318 3.802 4.120 0.000 0.000 0.246 345 V C 2.521 178.572 176.094 -0.070 0.000 1.049 345 V CA 2.530 64.765 62.300 -0.108 0.000 1.003 345 V CB -1.784 29.998 31.823 -0.068 0.000 0.634 345 V HN 0.118 nan 8.190 nan 0.000 0.444 346 A N -0.260 122.556 122.820 -0.007 0.000 1.892 346 A HA -0.254 4.066 4.320 0.000 0.000 0.218 346 A C 2.176 179.757 177.584 -0.005 0.000 1.188 346 A CA 2.412 54.458 52.037 0.015 0.000 0.631 346 A CB -0.698 18.318 19.000 0.027 0.000 0.822 346 A HN 0.540 nan 8.150 nan 0.000 0.447 347 I N -0.975 119.586 120.570 -0.016 0.000 2.127 347 I HA -0.335 3.835 4.170 0.000 0.000 0.241 347 I C 2.824 178.927 176.117 -0.024 0.000 1.075 347 I CA 2.055 63.346 61.300 -0.015 0.000 1.334 347 I CB -0.415 37.578 38.000 -0.010 0.000 1.040 347 I HN 0.519 nan 8.210 nan 0.000 0.405 348 Q N 1.238 121.009 119.800 -0.049 0.000 2.002 348 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 348 Q C 2.186 178.149 176.000 -0.060 0.000 0.988 348 Q CA 2.515 58.278 55.803 -0.067 0.000 0.843 348 Q CB -0.412 28.257 28.738 -0.114 0.000 0.908 348 Q HN 0.465 nan 8.270 nan 0.000 0.420 349 A N 0.202 122.979 122.820 -0.073 0.000 1.869 349 A HA -0.203 4.117 4.320 0.000 0.000 0.218 349 A C 2.380 179.968 177.584 0.006 0.000 1.203 349 A CA 2.236 54.264 52.037 -0.014 0.000 0.638 349 A CB -1.868 17.169 19.000 0.062 0.000 0.831 349 A HN 0.635 nan 8.150 nan 0.000 0.450 350 G N -1.038 107.767 108.800 0.008 0.000 2.446 350 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 350 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 350 G C 1.763 176.667 174.900 0.006 0.000 1.168 350 G CA 1.232 46.336 45.100 0.007 0.000 0.771 350 G HN 0.593 nan 8.290 nan 0.000 0.551 351 R N -0.130 120.375 120.500 0.007 0.000 2.073 351 R HA 0.091 4.431 4.340 0.000 0.000 0.234 351 R C 2.591 178.907 176.300 0.026 0.000 1.134 351 R CA 1.051 57.165 56.100 0.022 0.000 0.952 351 R CB -0.362 29.947 30.300 0.014 0.000 0.850 351 R HN 0.399 nan 8.270 nan 0.000 0.433 352 L N 0.865 122.089 121.223 0.002 0.000 2.141 352 L HA -0.162 4.178 4.340 0.000 0.000 0.209 352 L C 2.494 179.346 176.870 -0.030 0.000 1.094 352 L CA 0.443 55.279 54.840 -0.006 0.000 0.763 352 L CB -0.353 41.696 42.059 -0.017 0.000 0.908 352 L HN 0.286 nan 8.230 nan 0.000 0.437 353 L N 0.325 121.521 121.223 -0.046 0.000 2.046 353 L HA -0.155 4.185 4.340 0.000 0.000 0.208 353 L C 2.598 179.386 176.870 -0.137 0.000 1.077 353 L CA 2.059 56.827 54.840 -0.120 0.000 0.747 353 L CB -0.646 41.327 42.059 -0.143 0.000 0.896 353 L HN 0.114 nan 8.230 nan 0.000 0.432 354 A N -1.100 121.700 122.820 -0.033 0.000 1.972 354 A HA -0.198 4.122 4.320 0.000 0.000 0.219 354 A C 2.165 179.756 177.584 0.011 0.000 1.169 354 A CA 1.523 53.599 52.037 0.065 0.000 0.635 354 A CB -0.526 18.571 19.000 0.162 0.000 0.810 354 A HN 0.632 nan 8.150 nan 0.000 0.446 355 Q N -0.089 119.713 119.800 0.004 0.000 2.020 355 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 355 Q C 2.262 178.151 176.000 -0.186 0.000 0.982 355 Q CA 1.713 57.494 55.803 -0.036 0.000 0.838 355 Q CB -0.427 28.328 28.738 0.029 0.000 0.899 355 Q HN 0.721 nan 8.270 nan 0.000 0.423 356 R N 0.148 120.547 120.500 -0.169 0.000 2.070 356 R HA -0.069 4.271 4.340 0.000 0.000 0.233 356 R C 2.594 178.711 176.300 -0.305 0.000 1.137 356 R CA 1.175 57.158 56.100 -0.195 0.000 0.945 356 R CB -0.493 29.711 30.300 -0.159 0.000 0.845 356 R HN 0.198 nan 8.270 nan 0.000 0.430 357 L N -0.859 120.102 121.223 -0.436 0.000 1.989 357 L HA -0.205 4.135 4.340 0.000 0.000 0.211 357 L C 1.586 177.951 176.870 -0.842 0.000 1.071 357 L CA 1.568 55.971 54.840 -0.728 0.000 0.749 357 L CB -0.338 41.061 42.059 -1.100 0.000 0.890 357 L HN 0.286 nan 8.230 nan 0.000 0.431 358 Y N -1.812 118.251 120.300 -0.395 0.000 2.481 358 Y HA 0.298 4.848 4.550 0.000 0.000 0.247 358 Y C 1.742 177.013 175.900 -1.049 0.000 1.151 358 Y CA 0.187 57.957 58.100 -0.550 0.000 1.238 358 Y CB 0.443 38.664 38.460 -0.397 0.000 1.179 358 Y HN 0.013 nan 8.280 nan 0.000 0.524 359 G N -1.312 106.955 108.800 -0.889 0.000 3.443 359 G HA2 0.352 4.312 3.960 0.000 0.000 0.252 359 G HA3 0.352 4.312 3.960 0.000 0.000 0.252 359 G C 1.144 175.901 174.900 -0.239 0.000 1.015 359 G CA 0.040 44.685 45.100 -0.758 0.000 0.891 359 G HN 0.338 nan 8.290 nan 0.000 0.510 360 G N 0.530 109.193 108.800 -0.228 0.000 2.283 360 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 360 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 360 G C 0.430 175.286 174.900 -0.073 0.000 1.029 360 G CA 0.771 45.798 45.100 -0.122 0.000 0.840 360 G HN 1.157 nan 8.290 nan 0.000 0.505 361 S N -0.678 114.976 115.700 -0.076 0.000 2.565 361 S HA 0.532 5.002 4.470 0.000 0.000 0.276 361 S C 1.744 176.319 174.600 -0.042 0.000 1.326 361 S CA 0.806 58.985 58.200 -0.035 0.000 1.045 361 S CB 0.784 63.974 63.200 -0.015 0.000 0.918 361 S HN 1.048 nan 8.310 nan 0.000 0.505 362 T N 1.467 116.007 114.554 -0.024 0.000 3.107 362 T HA 0.189 4.539 4.350 0.000 0.000 0.249 362 T C 0.360 175.052 174.700 -0.013 0.000 1.096 362 T CA -0.244 61.844 62.100 -0.020 0.000 1.012 362 T CB -0.309 68.552 68.868 -0.012 0.000 0.977 362 T HN 0.344 nan 8.240 nan 0.000 0.527 363 V N 2.639 122.547 119.914 -0.011 0.000 2.450 363 V HA 0.186 4.306 4.120 0.000 0.000 0.281 363 V C 0.594 176.687 176.094 -0.003 0.000 1.019 363 V CA -0.172 62.125 62.300 -0.005 0.000 1.062 363 V CB -0.159 31.661 31.823 -0.005 0.000 0.979 363 V HN 0.404 nan 8.190 nan 0.000 0.477 364 K N 3.003 123.409 120.400 0.010 0.000 2.155 364 K HA 0.417 4.737 4.320 0.000 0.000 0.237 364 K C -0.136 176.481 176.600 0.028 0.000 1.040 364 K CA -0.448 55.857 56.287 0.030 0.000 0.912 364 K CB 0.789 33.319 32.500 0.049 0.000 1.137 364 K HN 0.700 nan 8.250 nan 0.000 0.498 365 C N 1.583 120.924 119.300 0.069 0.000 2.285 365 C HA 0.223 4.683 4.460 0.000 0.000 0.335 365 C C -0.662 174.336 174.990 0.014 0.000 1.267 365 C CA -0.665 58.352 59.018 -0.002 0.000 1.762 365 C CB -0.356 27.386 27.740 0.004 0.000 2.365 365 C HN 0.598 nan 8.230 nan 0.000 0.527 366 D N 3.808 124.161 120.400 -0.079 0.000 2.365 366 D HA 0.172 4.812 4.640 0.000 0.000 0.237 366 D C 0.001 176.251 176.300 -0.082 0.000 1.190 366 D CA 0.046 54.038 54.000 -0.014 0.000 0.867 366 D CB 0.384 41.171 40.800 -0.022 0.000 1.050 366 D HN 0.690 nan 8.370 nan 0.000 0.491 367 Y N 1.185 121.483 120.300 -0.003 0.000 2.471 367 Y HA 0.107 4.657 4.550 0.000 0.000 0.286 367 Y C 0.405 176.303 175.900 -0.003 0.000 1.188 367 Y CA -0.258 57.841 58.100 -0.003 0.000 1.286 367 Y CB 0.367 38.828 38.460 0.000 0.000 1.072 367 Y HN 0.218 nan 8.280 nan 0.000 0.517 368 D N 0.982 121.447 120.400 0.109 0.000 2.264 368 D HA 0.092 4.732 4.640 0.000 0.000 0.250 368 D C 0.049 176.368 176.300 0.032 0.000 1.113 368 D CA 0.080 54.123 54.000 0.072 0.000 0.871 368 D CB 0.357 41.196 40.800 0.065 0.000 1.167 368 D HN 0.183 nan 8.370 nan 0.000 0.447 369 N N 0.784 119.503 118.700 0.031 0.000 2.740 369 N HA -0.159 4.581 4.740 0.000 0.000 0.248 369 N C -0.573 174.923 175.510 -0.023 0.000 1.062 369 N CA 0.209 53.263 53.050 0.007 0.000 0.704 369 N CB -1.250 37.239 38.487 0.003 0.000 0.968 369 N HN 0.162 nan 8.380 nan 0.000 0.547 370 V N 2.152 122.054 119.914 -0.019 0.000 2.479 370 V HA 0.137 4.257 4.120 0.000 0.000 0.281 370 V C -1.085 174.979 176.094 -0.050 0.000 1.031 370 V CA -0.699 61.574 62.300 -0.044 0.000 1.038 370 V CB 0.723 32.521 31.823 -0.041 0.000 0.981 370 V HN 0.147 nan 8.190 nan 0.000 0.478 371 P HA 0.206 nan 4.420 nan 0.000 0.271 371 P C -0.372 176.878 177.300 -0.083 0.000 1.218 371 P CA 0.048 63.095 63.100 -0.088 0.000 0.780 371 P CB 1.192 32.825 31.700 -0.111 0.000 0.901 372 T N 0.431 114.925 114.554 -0.100 0.000 2.906 372 T HA 0.546 4.896 4.350 0.000 0.000 0.295 372 T C -1.178 173.374 174.700 -0.247 0.000 1.075 372 T CA -0.309 61.716 62.100 -0.125 0.000 1.005 372 T CB 1.060 69.909 68.868 -0.032 0.000 1.136 372 T HN 0.323 nan 8.240 nan 0.000 0.498 373 T N 2.523 116.864 114.554 -0.355 0.000 2.937 373 T HA 0.456 4.806 4.350 0.000 0.000 0.297 373 T C -0.659 173.559 174.700 -0.803 0.000 0.991 373 T CA -0.445 61.275 62.100 -0.633 0.000 0.990 373 T CB 1.285 69.674 68.868 -0.797 0.000 0.991 373 T HN 0.503 nan 8.240 nan 0.000 0.440 374 V N 4.316 123.839 119.914 -0.651 0.000 2.455 374 V HA 0.261 4.381 4.120 0.000 0.000 0.273 374 V C -0.050 175.795 176.094 -0.415 0.000 1.045 374 V CA -0.176 61.868 62.300 -0.427 0.000 0.976 374 V CB -0.035 31.603 31.823 -0.309 0.000 0.993 374 V HN 0.891 nan 8.190 nan 0.000 0.475 375 F N 3.081 122.987 119.950 -0.075 0.000 2.954 375 F HA 0.154 4.681 4.527 0.000 0.000 0.300 375 F C 1.571 177.207 175.800 -0.274 0.000 1.206 375 F CA -0.598 57.276 58.000 -0.211 0.000 1.345 375 F CB -0.240 38.578 39.000 -0.303 0.000 1.206 375 F HN 0.559 nan 8.300 nan 0.000 0.537 376 T N -1.949 112.626 114.554 0.035 0.000 2.855 376 T HA 0.008 4.358 4.350 0.000 0.000 0.314 376 T C -1.494 173.288 174.700 0.136 0.000 1.077 376 T CA -1.286 60.869 62.100 0.092 0.000 1.095 376 T CB 0.666 69.602 68.868 0.113 0.000 0.987 376 T HN -0.011 nan 8.240 nan 0.000 0.546 377 P HA -0.103 nan 4.420 nan 0.000 0.216 377 P C 0.488 177.928 177.300 0.233 0.000 1.167 377 P CA 0.704 63.985 63.100 0.302 0.000 0.914 377 P CB -0.074 31.801 31.700 0.292 0.000 0.793 378 L N 0.546 121.784 121.223 0.025 0.000 2.315 378 L HA 0.120 4.460 4.340 0.000 0.000 0.283 378 L C 0.268 177.165 176.870 0.046 0.000 1.089 378 L CA -0.105 54.654 54.840 -0.135 0.000 0.833 378 L CB -0.385 41.241 42.059 -0.722 0.000 1.170 378 L HN -0.036 nan 8.230 nan 0.000 0.442 379 E N 3.804 124.099 120.200 0.158 0.000 2.383 379 E HA 0.064 4.414 4.350 0.000 0.000 0.264 379 E C -1.422 175.278 176.600 0.166 0.000 1.050 379 E CA -0.050 56.444 56.400 0.157 0.000 0.896 379 E CB 0.852 30.692 29.700 0.232 0.000 0.982 379 E HN 0.454 nan 8.360 nan 0.000 0.424 380 Y N 1.115 121.364 120.300 -0.086 0.000 2.332 380 Y HA 0.487 5.037 4.550 0.000 0.000 0.326 380 Y C -0.457 175.373 175.900 -0.117 0.000 0.978 380 Y CA -1.016 57.046 58.100 -0.062 0.000 1.205 380 Y CB 1.174 39.589 38.460 -0.075 0.000 1.131 380 Y HN 0.498 nan 8.280 nan 0.000 0.462 381 G N 3.346 112.082 108.800 -0.105 0.000 2.432 381 G HA2 0.672 4.632 3.960 0.000 0.000 0.331 381 G HA3 0.672 4.632 3.960 0.000 0.000 0.331 381 G C -1.310 173.475 174.900 -0.191 0.000 1.170 381 G CA -0.408 44.545 45.100 -0.246 0.000 0.943 381 G HN 1.243 nan 8.290 nan 0.000 0.483 382 C N -1.234 117.937 119.300 -0.215 0.000 3.302 382 C HA 0.814 5.274 4.460 0.000 0.000 0.347 382 C C -0.765 174.164 174.990 -0.102 0.000 1.218 382 C CA -1.345 57.595 59.018 -0.129 0.000 1.234 382 C CB 0.949 28.534 27.740 -0.259 0.000 1.551 382 C HN 1.478 nan 8.230 nan 0.000 0.501 383 C N 2.648 121.899 119.300 -0.080 0.000 3.006 383 C HA 0.932 5.392 4.460 0.000 0.000 0.359 383 C C 0.606 175.576 174.990 -0.033 0.000 1.103 383 C CA 1.775 60.751 59.018 -0.071 0.000 1.286 383 C CB 0.838 28.502 27.740 -0.126 0.000 1.694 383 C HN 3.287 nan 8.230 nan 0.000 0.511 384 G N 3.939 112.739 108.800 0.001 0.000 2.445 384 G HA2 0.002 3.962 3.960 0.000 0.000 0.212 384 G HA3 0.002 3.962 3.960 0.000 0.000 0.212 384 G C -1.280 173.681 174.900 0.102 0.000 1.217 384 G CA -0.236 44.897 45.100 0.055 0.000 1.002 384 G HN 1.182 nan 8.290 nan 0.000 0.574 385 L N 1.323 122.642 121.223 0.161 0.000 2.357 385 L HA 0.597 4.937 4.340 0.000 0.000 0.273 385 L C 1.478 178.536 176.870 0.313 0.000 1.080 385 L CA -0.104 54.858 54.840 0.204 0.000 0.803 385 L CB 1.725 43.911 42.059 0.212 0.000 1.174 385 L HN 0.993 nan 8.230 nan 0.000 0.443 386 S N 0.041 115.914 115.700 0.289 0.000 2.624 386 S HA 0.110 4.580 4.470 0.000 0.000 0.263 386 S C 0.808 175.507 174.600 0.165 0.000 1.287 386 S CA -0.473 57.898 58.200 0.286 0.000 0.990 386 S CB 1.198 64.530 63.200 0.219 0.000 0.950 386 S HN 0.751 nan 8.310 nan 0.000 0.561 387 E N 0.900 121.135 120.200 0.059 0.000 2.051 387 E HA -0.197 4.153 4.350 0.000 0.000 0.192 387 E C 2.114 178.747 176.600 0.055 0.000 0.991 387 E CA 1.434 57.858 56.400 0.040 0.000 0.799 387 E CB -0.173 29.512 29.700 -0.024 0.000 0.748 387 E HN 0.849 nan 8.360 nan 0.000 0.449 388 E N 1.026 121.254 120.200 0.046 0.000 2.085 388 E HA -0.244 4.107 4.350 0.000 0.000 0.194 388 E C 1.830 178.469 176.600 0.064 0.000 0.994 388 E CA 1.152 57.580 56.400 0.046 0.000 0.801 388 E CB -0.392 29.329 29.700 0.036 0.000 0.743 388 E HN 0.168 nan 8.360 nan 0.000 0.453 389 K N 0.439 120.889 120.400 0.083 0.000 2.217 389 K HA 0.071 4.391 4.320 0.000 0.000 0.202 389 K C 2.131 178.808 176.600 0.129 0.000 1.051 389 K CA 0.872 57.213 56.287 0.089 0.000 0.952 389 K CB -0.006 32.549 32.500 0.092 0.000 0.736 389 K HN 0.209 nan 8.250 nan 0.000 0.453 390 A N 0.713 123.635 122.820 0.171 0.000 1.970 390 A HA -0.041 4.279 4.320 0.000 0.000 0.216 390 A C 2.253 179.983 177.584 0.243 0.000 1.170 390 A CA 0.687 52.886 52.037 0.270 0.000 0.645 390 A CB -0.284 18.850 19.000 0.223 0.000 0.816 390 A HN 0.017 nan 8.150 nan 0.000 0.447 391 V N 0.171 120.169 119.914 0.140 0.000 2.237 391 V HA -0.297 3.823 4.120 0.000 0.000 0.245 391 V C 2.534 178.678 176.094 0.082 0.000 1.046 391 V CA 2.451 64.811 62.300 0.100 0.000 1.007 391 V CB -0.662 31.195 31.823 0.057 0.000 0.638 391 V HN 0.794 nan 8.190 nan 0.000 0.445 392 E N 0.295 120.529 120.200 0.057 0.000 2.035 392 E HA -0.351 3.999 4.350 0.000 0.000 0.204 392 E C 2.337 178.931 176.600 -0.010 0.000 1.025 392 E CA 2.347 58.761 56.400 0.023 0.000 0.835 392 E CB -0.260 29.450 29.700 0.016 0.000 0.764 392 E HN 0.530 nan 8.360 nan 0.000 0.457 393 K N -0.949 119.436 120.400 -0.025 0.000 2.057 393 K HA -0.141 4.179 4.320 0.000 0.000 0.207 393 K C 1.483 177.869 176.600 -0.358 0.000 1.049 393 K CA 1.623 57.783 56.287 -0.212 0.000 0.931 393 K CB -0.087 32.243 32.500 -0.284 0.000 0.714 393 K HN 0.171 nan 8.250 nan 0.000 0.440 394 F N -0.092 119.872 119.950 0.024 0.000 2.682 394 F HA 0.305 4.832 4.527 0.000 0.000 0.308 394 F C 0.323 176.134 175.800 0.018 0.000 1.093 394 F CA 0.251 58.264 58.000 0.023 0.000 1.244 394 F CB 1.545 40.563 39.000 0.030 0.000 1.052 394 F HN 0.176 nan 8.300 nan 0.000 0.573 395 G N 1.500 110.382 108.800 0.136 0.000 3.307 395 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 395 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 395 G C 0.473 175.423 174.900 0.083 0.000 0.983 395 G CA -0.223 44.929 45.100 0.087 0.000 0.804 395 G HN 0.110 nan 8.290 nan 0.000 0.531 396 E N 0.918 121.150 120.200 0.052 0.000 2.063 396 E HA -0.266 4.084 4.350 0.000 0.000 0.221 396 E C 2.136 178.754 176.600 0.030 0.000 1.052 396 E CA 1.971 58.393 56.400 0.037 0.000 0.891 396 E CB 0.004 29.716 29.700 0.020 0.000 0.792 396 E HN 0.843 nan 8.360 nan 0.000 0.482 397 E N 0.527 120.740 120.200 0.022 0.000 2.463 397 E HA -0.083 4.267 4.350 0.000 0.000 0.191 397 E C 0.727 177.338 176.600 0.018 0.000 1.083 397 E CA 0.222 56.628 56.400 0.011 0.000 0.872 397 E CB -0.329 29.373 29.700 0.002 0.000 0.966 397 E HN 0.136 nan 8.360 nan 0.000 0.491 398 N N 0.507 119.231 118.700 0.040 0.000 2.463 398 N HA 0.051 4.791 4.740 0.000 0.000 0.181 398 N C 0.084 175.612 175.510 0.030 0.000 1.078 398 N CA 0.225 53.303 53.050 0.047 0.000 0.902 398 N CB 0.341 38.882 38.487 0.091 0.000 0.970 398 N HN 0.215 nan 8.380 nan 0.000 0.451 399 I N 1.153 121.739 120.570 0.028 0.000 2.353 399 I HA 0.221 4.391 4.170 0.000 0.000 0.293 399 I C 0.244 176.349 176.117 -0.020 0.000 0.992 399 I CA -0.621 60.686 61.300 0.012 0.000 1.268 399 I CB 1.220 39.241 38.000 0.036 0.000 1.387 399 I HN -0.100 nan 8.210 nan 0.000 0.478 400 E N 5.127 125.313 120.200 -0.024 0.000 2.187 400 E HA 0.547 4.897 4.350 0.000 0.000 0.268 400 E C -1.530 175.025 176.600 -0.074 0.000 0.896 400 E CA -0.492 55.855 56.400 -0.089 0.000 0.766 400 E CB 1.784 31.432 29.700 -0.087 0.000 1.142 400 E HN 0.282 nan 8.360 nan 0.000 0.408 401 V N 5.713 125.515 119.914 -0.187 0.000 2.350 401 V HA 0.336 4.456 4.120 0.000 0.000 0.285 401 V C -1.056 174.895 176.094 -0.239 0.000 1.014 401 V CA -0.731 61.493 62.300 -0.127 0.000 0.831 401 V CB 0.446 32.178 31.823 -0.153 0.000 1.000 401 V HN 0.615 nan 8.190 nan 0.000 0.433 402 Y N 4.854 125.117 120.300 -0.062 0.000 2.313 402 Y HA 0.646 5.196 4.550 0.000 0.000 0.332 402 Y C 0.617 176.499 175.900 -0.031 0.000 1.071 402 Y CA -0.379 57.698 58.100 -0.038 0.000 1.169 402 Y CB 0.844 39.286 38.460 -0.029 0.000 1.192 402 Y HN 0.849 nan 8.280 nan 0.000 0.487 403 H N -0.922 118.090 119.070 -0.098 0.000 3.037 403 H HA 0.816 5.372 4.556 0.000 0.000 0.355 403 H C -1.439 173.666 175.328 -0.372 0.000 1.263 403 H CA -1.106 54.743 56.048 -0.332 0.000 1.129 403 H CB 2.135 31.720 29.762 -0.296 0.000 1.861 403 H HN 0.550 nan 8.280 nan 0.000 0.546 404 S N 1.574 116.819 115.700 -0.759 0.000 2.580 404 S HA 0.360 4.830 4.470 0.000 0.000 0.281 404 S C -1.810 172.458 174.600 -0.554 0.000 1.129 404 S CA -0.863 56.985 58.200 -0.586 0.000 0.862 404 S CB 0.797 63.833 63.200 -0.273 0.000 1.090 404 S HN 0.481 nan 8.310 nan 0.000 0.451 405 F N 3.052 122.921 119.950 -0.135 0.000 2.378 405 F HA 0.724 5.251 4.527 0.000 0.000 0.319 405 F C 0.374 176.222 175.800 0.081 0.000 1.155 405 F CA -0.094 57.882 58.000 -0.039 0.000 1.157 405 F CB 0.981 39.958 39.000 -0.039 0.000 1.252 405 F HN 0.646 nan 8.300 nan 0.000 0.550 406 F N -0.668 119.386 119.950 0.173 0.000 2.685 406 F HA 0.566 5.093 4.527 0.000 0.000 0.315 406 F C -2.064 173.841 175.800 0.175 0.000 1.126 406 F CA -1.628 56.434 58.000 0.105 0.000 0.950 406 F CB 1.117 40.112 39.000 -0.010 0.000 1.360 406 F HN 0.361 nan 8.300 nan 0.000 0.469 407 W N 3.855 125.221 121.300 0.111 0.000 2.521 407 W HA 0.646 5.306 4.660 0.000 0.000 0.310 407 W C -2.991 173.467 176.519 -0.102 0.000 1.000 407 W CA -3.313 54.003 57.345 -0.048 0.000 1.353 407 W CB 1.190 30.671 29.460 0.036 0.000 1.276 407 W HN 0.329 nan 8.180 nan 0.000 0.417 408 P HA -0.091 nan 4.420 nan 0.000 0.264 408 P C 1.093 178.102 177.300 -0.486 0.000 1.193 408 P CA 0.016 62.836 63.100 -0.467 0.000 0.763 408 P CB 0.741 31.821 31.700 -1.032 0.000 0.810 409 L N 4.239 125.281 121.223 -0.302 0.000 2.089 409 L HA -0.239 4.101 4.340 0.000 0.000 0.213 409 L C 1.688 178.447 176.870 -0.184 0.000 1.079 409 L CA 2.018 56.694 54.840 -0.273 0.000 0.758 409 L CB -0.885 41.074 42.059 -0.167 0.000 0.891 409 L HN 0.315 nan 8.230 nan 0.000 0.433 410 E N -1.514 118.637 120.200 -0.082 0.000 2.396 410 E HA -0.218 4.132 4.350 0.000 0.000 0.200 410 E C 1.362 178.221 176.600 0.431 0.000 1.023 410 E CA 1.165 57.674 56.400 0.182 0.000 0.857 410 E CB -0.214 29.604 29.700 0.197 0.000 0.775 410 E HN 0.609 nan 8.360 nan 0.000 0.525 411 W N -0.653 120.583 121.300 -0.107 0.000 3.107 411 W HA 0.169 4.829 4.660 0.000 0.000 0.293 411 W C 2.008 178.404 176.519 -0.206 0.000 1.239 411 W CA 0.718 58.035 57.345 -0.046 0.000 1.653 411 W CB -0.946 28.567 29.460 0.089 0.000 1.068 411 W HN 0.110 nan 8.180 nan 0.000 0.615 412 T N -2.270 112.051 114.554 -0.388 0.000 2.746 412 T HA -0.157 4.193 4.350 0.000 0.000 0.267 412 T C 1.859 176.466 174.700 -0.156 0.000 1.039 412 T CA 1.643 63.370 62.100 -0.621 0.000 1.142 412 T CB -0.822 67.586 68.868 -0.767 0.000 0.866 412 T HN -0.112 nan 8.240 nan 0.000 0.444 413 V N 3.002 122.822 119.914 -0.157 0.000 2.307 413 V HA -0.013 4.107 4.120 0.000 0.000 0.245 413 V C -0.309 175.710 176.094 -0.124 0.000 1.045 413 V CA 1.651 63.799 62.300 -0.253 0.000 1.024 413 V CB -1.264 30.130 31.823 -0.715 0.000 0.651 413 V HN 0.435 nan 8.190 nan 0.000 0.449 414 P HA -0.030 nan 4.420 nan 0.000 0.230 414 P C 0.610 177.989 177.300 0.131 0.000 1.158 414 P CA 0.982 64.145 63.100 0.104 0.000 0.769 414 P CB -0.073 31.738 31.700 0.184 0.000 0.807 415 S N -0.053 115.760 115.700 0.188 0.000 3.667 415 S HA -0.178 4.292 4.470 0.000 0.000 0.405 415 S C -0.002 174.776 174.600 0.297 0.000 0.913 415 S CA 0.426 58.798 58.200 0.287 0.000 1.288 415 S CB -1.576 61.728 63.200 0.175 0.000 0.905 415 S HN 0.522 nan 8.310 nan 0.000 0.550 416 R N 0.509 121.264 120.500 0.426 0.000 2.707 416 R HA 0.669 5.009 4.340 0.000 0.000 0.272 416 R C -0.710 175.871 176.300 0.469 0.000 1.011 416 R CA -0.474 55.808 56.100 0.303 0.000 0.893 416 R CB 0.476 30.856 30.300 0.133 0.000 1.233 416 R HN 0.065 nan 8.270 nan 0.000 0.464 417 D N 0.242 120.797 120.400 0.258 0.000 2.723 417 D HA -0.186 4.454 4.640 0.000 0.000 0.236 417 D C -0.678 175.802 176.300 0.301 0.000 1.138 417 D CA 1.110 55.291 54.000 0.302 0.000 0.676 417 D CB -0.810 40.148 40.800 0.263 0.000 1.069 417 D HN 0.663 nan 8.370 nan 0.000 0.430 418 N N 1.231 119.761 118.700 -0.284 0.000 2.416 418 N HA -0.000 4.740 4.740 0.000 0.000 0.246 418 N C 0.467 175.703 175.510 -0.458 0.000 1.260 418 N CA 0.243 52.677 53.050 -1.028 0.000 0.897 418 N CB 0.323 37.935 38.487 -1.459 0.000 1.110 418 N HN 0.048 nan 8.380 nan 0.000 0.439 419 N N 0.545 119.000 118.700 -0.409 0.000 2.716 419 N HA -0.191 4.549 4.740 0.000 0.000 0.250 419 N C -0.269 175.022 175.510 -0.365 0.000 1.033 419 N CA 0.599 53.406 53.050 -0.405 0.000 0.727 419 N CB -0.337 37.810 38.487 -0.567 0.000 0.950 419 N HN 0.639 nan 8.380 nan 0.000 0.541 420 K N -1.235 119.124 120.400 -0.068 0.000 2.367 420 K HA 0.206 4.526 4.320 0.000 0.000 0.198 420 K C 0.661 177.329 176.600 0.113 0.000 1.132 420 K CA 0.296 56.629 56.287 0.077 0.000 0.941 420 K CB 0.214 32.865 32.500 0.252 0.000 1.052 420 K HN 0.224 nan 8.250 nan 0.000 0.507 421 C N 2.275 121.516 119.300 -0.098 0.000 2.593 421 C HA 0.316 4.776 4.460 0.000 0.000 0.409 421 C C 0.068 174.777 174.990 -0.468 0.000 1.304 421 C CA -0.513 58.188 59.018 -0.528 0.000 2.007 421 C CB -1.367 25.536 27.740 -1.396 0.000 2.614 421 C HN 0.382 nan 8.230 nan 0.000 0.585 422 Y N 1.478 121.559 120.300 -0.366 0.000 2.433 422 Y HA 0.616 5.166 4.550 0.000 0.000 0.337 422 Y C -0.418 175.492 175.900 0.016 0.000 1.026 422 Y CA -0.369 57.611 58.100 -0.200 0.000 1.037 422 Y CB 0.935 39.227 38.460 -0.281 0.000 1.245 422 Y HN 0.839 nan 8.280 nan 0.000 0.443 423 A N 5.655 128.138 122.820 -0.562 0.000 2.401 423 A HA 0.886 5.206 4.320 0.000 0.000 0.310 423 A C -1.612 175.453 177.584 -0.866 0.000 1.075 423 A CA -0.865 50.807 52.037 -0.609 0.000 0.746 423 A CB 1.447 19.846 19.000 -1.002 0.000 1.277 423 A HN 0.749 nan 8.150 nan 0.000 0.425 424 K N -0.260 119.860 120.400 -0.466 0.000 2.542 424 K HA 0.702 5.022 4.320 0.000 0.000 0.259 424 K C -1.135 175.479 176.600 0.024 0.000 0.932 424 K CA -0.785 55.375 56.287 -0.212 0.000 0.820 424 K CB 1.805 34.277 32.500 -0.046 0.000 1.345 424 K HN 0.949 nan 8.250 nan 0.000 0.432 425 V N -0.230 119.739 119.914 0.091 0.000 2.667 425 V HA 0.655 4.775 4.120 0.000 0.000 0.308 425 V C -0.394 175.817 176.094 0.195 0.000 1.048 425 V CA -0.924 61.487 62.300 0.185 0.000 0.928 425 V CB 1.236 33.175 31.823 0.193 0.000 1.004 425 V HN 0.812 nan 8.190 nan 0.000 0.444 426 I N 3.097 123.788 120.570 0.201 0.000 2.330 426 I HA 0.495 4.665 4.170 0.000 0.000 0.289 426 I C -0.427 175.757 176.117 0.112 0.000 1.001 426 I CA -0.001 61.391 61.300 0.154 0.000 1.193 426 I CB 1.311 39.411 38.000 0.166 0.000 1.345 426 I HN 0.676 nan 8.210 nan 0.000 0.461 427 C N 4.883 124.244 119.300 0.103 0.000 2.411 427 C HA 0.315 4.775 4.460 0.000 0.000 0.330 427 C C 0.395 175.371 174.990 -0.023 0.000 1.224 427 C CA -0.863 58.192 59.018 0.062 0.000 1.770 427 C CB 1.125 28.964 27.740 0.165 0.000 2.297 427 C HN 0.725 nan 8.230 nan 0.000 0.507 428 N N 2.235 120.862 118.700 -0.120 0.000 2.462 428 N HA 0.245 4.985 4.740 0.000 0.000 0.242 428 N C 0.727 176.178 175.510 -0.098 0.000 1.010 428 N CA -0.478 52.443 53.050 -0.216 0.000 0.939 428 N CB 0.573 38.742 38.487 -0.530 0.000 1.127 428 N HN 0.638 nan 8.380 nan 0.000 0.509 429 L N 3.005 124.205 121.223 -0.038 0.000 2.131 429 L HA -0.101 4.239 4.340 0.000 0.000 0.210 429 L C 1.868 178.739 176.870 0.001 0.000 1.092 429 L CA 0.894 55.734 54.840 -0.001 0.000 0.759 429 L CB -0.162 41.904 42.059 0.012 0.000 0.903 429 L HN 0.457 nan 8.230 nan 0.000 0.435 430 K N -0.141 120.262 120.400 0.005 0.000 2.665 430 K HA -0.069 4.251 4.320 0.000 0.000 0.196 430 K C 0.262 176.870 176.600 0.013 0.000 1.021 430 K CA 0.631 56.935 56.287 0.027 0.000 1.066 430 K CB -0.355 32.190 32.500 0.075 0.000 0.849 430 K HN 0.184 nan 8.250 nan 0.000 0.500 431 D N -0.219 120.170 120.400 -0.017 0.000 2.704 431 D HA 0.048 4.688 4.640 0.000 0.000 0.291 431 D C -0.651 175.637 176.300 -0.020 0.000 1.610 431 D CA -0.078 53.907 54.000 -0.025 0.000 0.807 431 D CB 0.035 40.787 40.800 -0.080 0.000 1.233 431 D HN -0.056 nan 8.370 nan 0.000 0.445 432 N N 1.545 120.241 118.700 -0.007 0.000 2.818 432 N HA -0.188 4.552 4.740 0.000 0.000 0.250 432 N C -0.823 174.687 175.510 -0.001 0.000 1.108 432 N CA 1.155 54.205 53.050 -0.000 0.000 0.745 432 N CB -1.112 37.375 38.487 -0.001 0.000 1.104 432 N HN 0.532 nan 8.380 nan 0.000 0.557 433 E N -1.454 118.745 120.200 -0.003 0.000 2.271 433 E HA -0.277 4.073 4.350 0.000 0.000 0.223 433 E C 0.065 176.657 176.600 -0.012 0.000 1.223 433 E CA 0.599 57.004 56.400 0.009 0.000 0.704 433 E CB -0.773 28.960 29.700 0.055 0.000 1.194 433 E HN 0.342 nan 8.360 nan 0.000 0.375 434 R N 0.448 120.921 120.500 -0.046 0.000 2.504 434 R HA 0.045 4.385 4.340 0.000 0.000 0.291 434 R C -0.298 175.984 176.300 -0.030 0.000 0.974 434 R CA 0.245 56.317 56.100 -0.046 0.000 1.077 434 R CB 0.622 30.871 30.300 -0.084 0.000 0.926 434 R HN 0.091 nan 8.270 nan 0.000 0.407 435 V N 7.627 127.549 119.914 0.014 0.000 2.341 435 V HA -0.012 4.108 4.120 0.000 0.000 0.248 435 V C 1.095 177.220 176.094 0.052 0.000 1.107 435 V CA 0.314 62.650 62.300 0.060 0.000 1.069 435 V CB 0.339 32.227 31.823 0.109 0.000 1.177 435 V HN 0.779 nan 8.190 nan 0.000 0.492 436 V N 1.753 121.683 119.914 0.027 0.000 3.649 436 V HA 0.584 4.704 4.120 0.000 0.000 0.275 436 V C 0.822 176.981 176.094 0.109 0.000 1.281 436 V CA 0.626 62.947 62.300 0.035 0.000 1.143 436 V CB -0.084 31.706 31.823 -0.056 0.000 0.892 436 V HN 0.696 nan 8.190 nan 0.000 0.441 437 G N -0.251 108.639 108.800 0.150 0.000 2.753 437 G HA2 0.609 4.569 3.960 0.000 0.000 0.297 437 G HA3 0.609 4.569 3.960 0.000 0.000 0.297 437 G C -1.948 173.111 174.900 0.265 0.000 1.430 437 G CA -0.560 44.674 45.100 0.224 0.000 1.040 437 G HN 0.223 nan 8.290 nan 0.000 0.530 438 F N 2.057 121.964 119.950 -0.072 0.000 2.574 438 F HA 0.739 5.266 4.527 0.000 0.000 0.313 438 F C -1.240 174.342 175.800 -0.362 0.000 1.130 438 F CA -0.648 57.289 58.000 -0.105 0.000 0.936 438 F CB 2.037 40.909 39.000 -0.213 0.000 1.219 438 F HN 0.593 nan 8.300 nan 0.000 0.445 439 H N 3.597 122.512 119.070 -0.257 0.000 3.029 439 H HA 0.701 5.257 4.556 0.000 0.000 0.358 439 H C -1.574 173.788 175.328 0.058 0.000 1.129 439 H CA -0.966 55.136 56.048 0.089 0.000 1.230 439 H CB 2.197 32.130 29.762 0.284 0.000 1.827 439 H HN 0.550 nan 8.280 nan 0.000 0.530 440 V N 3.694 123.841 119.914 0.389 0.000 2.711 440 V HA 0.473 4.593 4.120 0.000 0.000 0.304 440 V C -1.863 174.501 176.094 0.450 0.000 1.097 440 V CA -0.692 61.841 62.300 0.389 0.000 0.906 440 V CB 1.776 33.842 31.823 0.406 0.000 1.015 440 V HN 0.621 nan 8.190 nan 0.000 0.427 441 L N 7.361 128.796 121.223 0.353 0.000 2.295 441 L HA 1.058 5.398 4.340 0.000 0.000 0.281 441 L C 0.066 177.044 176.870 0.181 0.000 1.018 441 L CA 1.112 56.094 54.840 0.236 0.000 0.841 441 L CB 0.857 42.972 42.059 0.094 0.000 1.218 441 L HN 1.074 nan 8.230 nan 0.000 0.424 442 G N 4.330 113.264 108.800 0.223 0.000 2.342 442 G HA2 0.369 4.329 3.960 0.000 0.000 0.297 442 G HA3 0.369 4.329 3.960 0.000 0.000 0.297 442 G C -3.400 171.659 174.900 0.265 0.000 1.313 442 G CA -0.690 44.540 45.100 0.216 0.000 0.830 442 G HN 0.372 nan 8.290 nan 0.000 0.506 443 P HA 0.179 nan 4.420 nan 0.000 0.272 443 P C -0.177 177.267 177.300 0.240 0.000 1.223 443 P CA 0.031 63.306 63.100 0.292 0.000 0.784 443 P CB 0.410 32.297 31.700 0.312 0.000 0.923 444 N N -0.255 118.589 118.700 0.240 0.000 2.721 444 N HA -0.247 4.493 4.740 0.000 0.000 0.249 444 N C 1.171 176.802 175.510 0.202 0.000 1.072 444 N CA 0.987 54.163 53.050 0.209 0.000 0.710 444 N CB -1.698 36.878 38.487 0.148 0.000 0.993 444 N HN 0.596 nan 8.380 nan 0.000 0.547 445 A N 0.175 123.124 122.820 0.215 0.000 1.958 445 A HA -0.099 4.221 4.320 0.000 0.000 0.221 445 A C 2.336 179.995 177.584 0.124 0.000 1.178 445 A CA 2.376 54.520 52.037 0.177 0.000 0.642 445 A CB -0.922 18.161 19.000 0.139 0.000 0.816 445 A HN 0.556 nan 8.150 nan 0.000 0.453 446 G N -0.318 108.557 108.800 0.125 0.000 2.459 446 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 446 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 446 G C 1.354 176.307 174.900 0.089 0.000 1.183 446 G CA 1.002 46.161 45.100 0.100 0.000 0.776 446 G HN 0.561 nan 8.290 nan 0.000 0.552 447 E N 0.551 120.817 120.200 0.109 0.000 2.110 447 E HA -0.081 4.269 4.350 0.000 0.000 0.193 447 E C 2.843 179.486 176.600 0.072 0.000 0.988 447 E CA 0.784 57.227 56.400 0.072 0.000 0.804 447 E CB -0.685 29.058 29.700 0.071 0.000 0.745 447 E HN 0.341 nan 8.360 nan 0.000 0.458 448 V N 1.689 121.674 119.914 0.119 0.000 2.261 448 V HA -0.249 3.871 4.120 0.000 0.000 0.246 448 V C 2.434 178.640 176.094 0.187 0.000 1.047 448 V CA 2.305 64.713 62.300 0.179 0.000 1.015 448 V CB -0.971 30.988 31.823 0.227 0.000 0.642 448 V HN 0.285 nan 8.190 nan 0.000 0.446 449 T N -0.953 113.666 114.554 0.108 0.000 2.674 449 T HA -0.277 4.073 4.350 0.000 0.000 0.265 449 T C 1.873 176.482 174.700 -0.152 0.000 1.039 449 T CA 1.787 63.853 62.100 -0.057 0.000 1.150 449 T CB -0.312 68.542 68.868 -0.023 0.000 0.864 449 T HN 0.407 nan 8.240 nan 0.000 0.427 450 Q N 1.178 120.924 119.800 -0.091 0.000 2.045 450 Q HA -0.189 4.151 4.340 0.000 0.000 0.215 450 Q C 2.396 178.293 176.000 -0.172 0.000 1.026 450 Q CA 2.575 58.310 55.803 -0.114 0.000 0.885 450 Q CB -1.276 27.418 28.738 -0.073 0.000 0.984 450 Q HN 0.530 nan 8.270 nan 0.000 0.414 451 G N -1.168 107.512 108.800 -0.200 0.000 2.513 451 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 451 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 451 G C 1.203 175.839 174.900 -0.440 0.000 1.160 451 G CA 1.135 46.041 45.100 -0.325 0.000 0.767 451 G HN 0.428 nan 8.290 nan 0.000 0.571 452 F N 1.718 121.403 119.950 -0.442 0.000 2.216 452 F HA 0.095 4.622 4.527 0.000 0.000 0.300 452 F C 3.017 178.508 175.800 -0.514 0.000 1.085 452 F CA 0.775 58.413 58.000 -0.604 0.000 1.326 452 F CB -0.324 37.921 39.000 -1.259 0.000 1.027 452 F HN 0.253 nan 8.300 nan 0.000 0.497 453 A N 0.226 122.864 122.820 -0.304 0.000 1.883 453 A HA -0.130 4.190 4.320 0.000 0.000 0.217 453 A C 2.458 179.945 177.584 -0.162 0.000 1.186 453 A CA 1.881 53.787 52.037 -0.219 0.000 0.624 453 A CB -1.341 17.549 19.000 -0.185 0.000 0.822 453 A HN 0.305 nan 8.150 nan 0.000 0.444 454 A N -0.168 122.550 122.820 -0.170 0.000 1.908 454 A HA 0.111 4.431 4.320 0.000 0.000 0.218 454 A C 2.501 180.002 177.584 -0.138 0.000 1.181 454 A CA 2.243 54.194 52.037 -0.142 0.000 0.627 454 A CB -1.043 17.867 19.000 -0.150 0.000 0.818 454 A HN 1.145 nan 8.150 nan 0.000 0.445 455 A N -0.933 121.781 122.820 -0.177 0.000 1.972 455 A HA -0.000 4.320 4.320 0.000 0.000 0.219 455 A C 2.050 179.588 177.584 -0.077 0.000 1.169 455 A CA 1.661 53.615 52.037 -0.139 0.000 0.635 455 A CB -0.470 18.426 19.000 -0.174 0.000 0.810 455 A HN 0.410 nan 8.150 nan 0.000 0.446 456 L N -0.208 120.968 121.223 -0.078 0.000 2.027 456 L HA -0.100 4.240 4.340 0.000 0.000 0.206 456 L C 2.324 179.172 176.870 -0.037 0.000 1.074 456 L CA 1.633 56.447 54.840 -0.044 0.000 0.745 456 L CB -0.374 41.656 42.059 -0.048 0.000 0.898 456 L HN 0.202 nan 8.230 nan 0.000 0.433 457 K N -0.988 119.382 120.400 -0.051 0.000 2.362 457 K HA -0.136 4.184 4.320 0.000 0.000 0.202 457 K C 1.558 178.138 176.600 -0.034 0.000 1.045 457 K CA 1.081 57.344 56.287 -0.039 0.000 0.936 457 K CB -0.541 31.929 32.500 -0.051 0.000 0.747 457 K HN 0.389 nan 8.250 nan 0.000 0.467 458 C N 0.796 120.071 119.300 -0.041 0.000 2.693 458 C HA 0.210 4.670 4.460 0.000 0.000 0.286 458 C C 1.022 175.999 174.990 -0.022 0.000 1.277 458 C CA -0.249 58.748 59.018 -0.034 0.000 1.705 458 C CB -1.140 26.572 27.740 -0.047 0.000 1.879 458 C HN 0.617 nan 8.230 nan 0.000 0.607 459 G N 1.930 110.721 108.800 -0.015 0.000 2.372 459 G HA2 -0.263 3.697 3.960 0.000 0.000 0.297 459 G HA3 -0.263 3.697 3.960 0.000 0.000 0.297 459 G C -0.084 174.812 174.900 -0.006 0.000 1.005 459 G CA 0.289 45.385 45.100 -0.006 0.000 1.173 459 G HN 0.693 nan 8.290 nan 0.000 0.511 460 L N 1.651 122.871 121.223 -0.004 0.000 2.540 460 L HA 0.565 4.905 4.340 0.000 0.000 0.276 460 L C 1.071 177.948 176.870 0.011 0.000 1.212 460 L CA 0.816 55.660 54.840 0.006 0.000 0.893 460 L CB 0.609 42.683 42.059 0.025 0.000 1.138 460 L HN 0.602 nan 8.230 nan 0.000 0.491 461 T N 0.996 115.553 114.554 0.004 0.000 2.895 461 T HA 0.317 4.667 4.350 0.000 0.000 0.283 461 T C 0.850 175.544 174.700 -0.010 0.000 1.014 461 T CA -0.488 61.610 62.100 -0.003 0.000 1.037 461 T CB 1.569 70.433 68.868 -0.008 0.000 1.006 461 T HN 0.722 nan 8.240 nan 0.000 0.468 462 K N 1.454 121.834 120.400 -0.034 0.000 2.160 462 K HA -0.249 4.071 4.320 0.000 0.000 0.206 462 K C 2.274 178.813 176.600 -0.102 0.000 1.047 462 K CA 2.405 58.629 56.287 -0.106 0.000 0.930 462 K CB -0.414 31.964 32.500 -0.203 0.000 0.720 462 K HN 0.874 nan 8.250 nan 0.000 0.450 463 Q N -0.499 119.267 119.800 -0.057 0.000 2.245 463 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 463 Q C 1.829 177.814 176.000 -0.024 0.000 0.955 463 Q CA 0.986 56.765 55.803 -0.040 0.000 0.870 463 Q CB -0.104 28.622 28.738 -0.020 0.000 0.945 463 Q HN 0.446 nan 8.270 nan 0.000 0.461 464 Q N 0.372 120.162 119.800 -0.015 0.000 2.083 464 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 464 Q C 2.105 178.108 176.000 0.005 0.000 0.969 464 Q CA 1.170 56.969 55.803 -0.007 0.000 0.838 464 Q CB -0.086 28.648 28.738 -0.006 0.000 0.900 464 Q HN 0.355 nan 8.270 nan 0.000 0.436 465 L N 1.593 122.827 121.223 0.018 0.000 2.012 465 L HA -0.208 4.132 4.340 0.000 0.000 0.210 465 L C 1.306 178.201 176.870 0.042 0.000 1.073 465 L CA 2.022 56.901 54.840 0.064 0.000 0.748 465 L CB -0.531 41.582 42.059 0.090 0.000 0.891 465 L HN 0.084 nan 8.230 nan 0.000 0.431 466 D N -0.633 119.762 120.400 -0.008 0.000 2.117 466 D HA -0.157 4.484 4.640 0.000 0.000 0.197 466 D C 2.382 178.682 176.300 0.000 0.000 0.987 466 D CA 1.603 55.594 54.000 -0.016 0.000 0.829 466 D CB -0.334 40.438 40.800 -0.046 0.000 0.961 466 D HN 0.591 nan 8.370 nan 0.000 0.460 467 S N -0.596 115.103 115.700 -0.002 0.000 2.507 467 S HA -0.049 4.421 4.470 0.000 0.000 0.235 467 S C 0.899 175.500 174.600 0.003 0.000 0.988 467 S CA 0.253 58.453 58.200 -0.001 0.000 0.944 467 S CB -0.526 62.670 63.200 -0.005 0.000 0.762 467 S HN 0.012 nan 8.310 nan 0.000 0.526 468 T N 4.677 119.238 114.554 0.012 0.000 2.761 468 T HA 0.413 4.763 4.350 0.000 0.000 0.296 468 T C 0.163 174.878 174.700 0.025 0.000 0.934 468 T CA -0.609 61.499 62.100 0.012 0.000 1.091 468 T CB 0.433 69.314 68.868 0.021 0.000 0.896 468 T HN 0.125 nan 8.240 nan 0.000 0.515 469 I N 2.799 123.378 120.570 0.014 0.000 2.638 469 I HA 0.292 4.462 4.170 0.000 0.000 0.286 469 I C 1.379 177.518 176.117 0.036 0.000 1.088 469 I CA -0.472 60.840 61.300 0.021 0.000 1.397 469 I CB 0.069 38.075 38.000 0.010 0.000 1.414 469 I HN 0.695 nan 8.210 nan 0.000 0.566 470 G N 5.494 114.324 108.800 0.049 0.000 2.634 470 G HA2 0.519 4.479 3.960 0.000 0.000 0.255 470 G HA3 0.519 4.479 3.960 0.000 0.000 0.255 470 G C -0.282 174.656 174.900 0.063 0.000 1.205 470 G CA -0.576 44.566 45.100 0.069 0.000 0.884 470 G HN 0.525 nan 8.290 nan 0.000 0.549 471 I N -0.161 120.449 120.570 0.065 0.000 2.378 471 I HA 0.295 4.465 4.170 0.000 0.000 0.291 471 I C -0.406 175.763 176.117 0.087 0.000 0.992 471 I CA -0.645 60.693 61.300 0.063 0.000 1.154 471 I CB 1.858 39.877 38.000 0.032 0.000 1.315 471 I HN 0.549 nan 8.210 nan 0.000 0.448 472 H N 6.514 125.583 119.070 -0.001 0.000 2.572 472 H HA 0.579 5.135 4.556 0.000 0.000 0.359 472 H C -2.486 172.841 175.328 -0.003 0.000 1.134 472 H CA -1.647 54.399 56.048 -0.004 0.000 1.187 472 H CB 1.917 31.678 29.762 -0.002 0.000 1.597 472 H HN 0.352 nan 8.280 nan 0.000 0.524 473 P HA 0.319 nan 4.420 nan 0.000 0.297 473 P C -1.413 175.742 177.300 -0.242 0.000 1.331 473 P CA -0.502 62.263 63.100 -0.558 0.000 0.803 473 P CB 1.316 32.708 31.700 -0.513 0.000 0.929 474 V N 2.685 122.476 119.914 -0.204 0.000 2.932 474 V HA 0.053 4.173 4.120 0.000 0.000 0.307 474 V C 1.084 177.101 176.094 -0.127 0.000 1.147 474 V CA -0.529 61.706 62.300 -0.108 0.000 0.951 474 V CB 1.993 33.790 31.823 -0.044 0.000 1.031 474 V HN 0.676 nan 8.190 nan 0.000 0.426 475 C N 2.611 121.845 119.300 -0.111 0.000 2.413 475 C HA -0.127 4.333 4.460 0.000 0.000 0.276 475 C C 2.730 177.551 174.990 -0.282 0.000 1.248 475 C CA 1.640 60.530 59.018 -0.213 0.000 1.742 475 C CB -0.900 26.803 27.740 -0.061 0.000 2.017 475 C HN 1.039 nan 8.230 nan 0.000 0.481 476 A N 1.088 123.878 122.820 -0.050 0.000 2.070 476 A HA -0.211 4.109 4.320 0.000 0.000 0.220 476 A C 2.043 179.722 177.584 0.158 0.000 1.159 476 A CA 1.787 53.900 52.037 0.126 0.000 0.656 476 A CB -0.712 18.427 19.000 0.232 0.000 0.800 476 A HN 0.861 nan 8.150 nan 0.000 0.453 477 E N -0.258 119.962 120.200 0.034 0.000 2.265 477 E HA -0.203 4.147 4.350 0.000 0.000 0.196 477 E C 1.637 178.233 176.600 -0.007 0.000 0.996 477 E CA 1.156 57.587 56.400 0.051 0.000 0.832 477 E CB -0.490 29.228 29.700 0.031 0.000 0.756 477 E HN 0.435 nan 8.360 nan 0.000 0.491 478 I N 1.051 121.516 120.570 -0.175 0.000 2.248 478 I HA -0.262 3.908 4.170 0.000 0.000 0.248 478 I C 1.593 177.535 176.117 -0.291 0.000 1.107 478 I CA 1.259 62.369 61.300 -0.317 0.000 1.373 478 I CB -0.417 37.180 38.000 -0.671 0.000 1.055 478 I HN 0.094 nan 8.210 nan 0.000 0.418 479 F N 0.390 120.230 119.950 -0.183 0.000 2.408 479 F HA -0.169 4.358 4.527 0.000 0.000 0.300 479 F C 2.556 178.338 175.800 -0.029 0.000 1.090 479 F CA 1.545 59.453 58.000 -0.154 0.000 1.427 479 F CB -1.040 37.791 39.000 -0.282 0.000 1.070 479 F HN 0.259 nan 8.300 nan 0.000 0.549 480 T N -4.248 110.400 114.554 0.156 0.000 3.088 480 T HA -0.042 4.308 4.350 0.000 0.000 0.259 480 T C 1.245 175.966 174.700 0.035 0.000 1.122 480 T CA 1.135 63.304 62.100 0.115 0.000 1.095 480 T CB -0.536 68.395 68.868 0.106 0.000 0.930 480 T HN 0.221 nan 8.240 nan 0.000 0.508 481 T N -0.187 114.364 114.554 -0.007 0.000 3.487 481 T HA 0.462 4.812 4.350 0.000 0.000 0.287 481 T C -0.033 174.643 174.700 -0.041 0.000 1.004 481 T CA -0.652 61.436 62.100 -0.019 0.000 0.977 481 T CB -0.754 68.110 68.868 -0.005 0.000 1.180 481 T HN 0.293 nan 8.240 nan 0.000 0.490 482 L N 3.037 124.220 121.223 -0.067 0.000 2.401 482 L HA 0.330 4.670 4.340 0.000 0.000 0.283 482 L C 1.655 178.577 176.870 0.086 0.000 1.151 482 L CA -0.400 54.414 54.840 -0.044 0.000 0.942 482 L CB 0.437 42.438 42.059 -0.095 0.000 1.283 482 L HN 0.556 nan 8.230 nan 0.000 0.442 483 S N 0.734 116.501 115.700 0.112 0.000 2.475 483 S HA 0.079 4.549 4.470 0.000 0.000 0.224 483 S C 0.672 175.397 174.600 0.209 0.000 1.042 483 S CA -0.278 58.032 58.200 0.184 0.000 0.935 483 S CB 0.221 63.478 63.200 0.095 0.000 0.801 483 S HN 0.209 nan 8.310 nan 0.000 0.509 484 V N 4.369 124.363 119.914 0.134 0.000 2.470 484 V HA 0.350 4.470 4.120 0.000 0.000 0.276 484 V C 0.838 176.963 176.094 0.051 0.000 1.040 484 V CA -0.096 62.256 62.300 0.087 0.000 1.008 484 V CB 0.121 31.992 31.823 0.080 0.000 0.990 484 V HN 0.650 nan 8.190 nan 0.000 0.477 485 T N 1.511 115.998 114.554 -0.111 0.000 2.913 485 T HA 0.336 4.687 4.350 0.000 0.000 0.287 485 T C 0.898 175.468 174.700 -0.217 0.000 1.008 485 T CA -0.634 61.284 62.100 -0.302 0.000 1.067 485 T CB 1.642 70.222 68.868 -0.481 0.000 0.996 485 T HN 0.584 nan 8.240 nan 0.000 0.513 486 K N 0.641 120.809 120.400 -0.386 0.000 2.025 486 K HA -0.096 4.224 4.320 0.000 0.000 0.207 486 K C 2.572 179.056 176.600 -0.192 0.000 1.049 486 K CA 1.133 57.173 56.287 -0.411 0.000 0.933 486 K CB -0.160 32.023 32.500 -0.528 0.000 0.714 486 K HN 0.731 nan 8.250 nan 0.000 0.438 487 R N 0.666 121.056 120.500 -0.183 0.000 2.096 487 R HA -0.173 4.167 4.340 0.000 0.000 0.240 487 R C 2.140 178.388 176.300 -0.087 0.000 1.139 487 R CA 2.335 58.364 56.100 -0.119 0.000 0.952 487 R CB -0.643 29.585 30.300 -0.119 0.000 0.854 487 R HN 0.280 nan 8.270 nan 0.000 0.436 488 S N -0.703 114.939 115.700 -0.098 0.000 2.440 488 S HA -0.075 4.395 4.470 0.000 0.000 0.240 488 S C 1.640 176.224 174.600 -0.026 0.000 1.014 488 S CA 1.443 59.608 58.200 -0.058 0.000 0.980 488 S CB -0.663 62.501 63.200 -0.060 0.000 0.775 488 S HN 0.822 nan 8.310 nan 0.000 0.499 489 G N 0.413 109.201 108.800 -0.020 0.000 2.189 489 G HA2 -0.179 3.781 3.960 0.000 0.000 0.267 489 G HA3 -0.179 3.781 3.960 0.000 0.000 0.267 489 G C 0.546 175.467 174.900 0.035 0.000 0.975 489 G CA 0.318 45.423 45.100 0.009 0.000 0.644 489 G HN 1.326 nan 8.290 nan 0.000 0.537 490 G N 0.044 108.866 108.800 0.038 0.000 2.484 490 G HA2 0.372 4.332 3.960 0.000 0.000 0.235 490 G HA3 0.372 4.332 3.960 0.000 0.000 0.235 490 G C 0.064 175.005 174.900 0.069 0.000 1.282 490 G CA 0.671 45.798 45.100 0.046 0.000 0.857 490 G HN 0.542 nan 8.290 nan 0.000 0.571 491 D N 0.193 120.626 120.400 0.055 0.000 2.458 491 D HA 0.055 4.695 4.640 0.000 0.000 0.243 491 D C 1.523 177.862 176.300 0.064 0.000 1.146 491 D CA 0.115 54.151 54.000 0.061 0.000 0.877 491 D CB 0.458 41.284 40.800 0.043 0.000 1.176 491 D HN 0.331 nan 8.370 nan 0.000 0.461 492 I N 0.644 121.264 120.570 0.083 0.000 4.154 492 I HA 0.139 4.309 4.170 0.000 0.000 0.334 492 I C 1.026 177.269 176.117 0.209 0.000 1.371 492 I CA -0.513 60.830 61.300 0.071 0.000 1.110 492 I CB 0.099 38.014 38.000 -0.141 0.000 1.085 492 I HN 0.248 nan 8.210 nan 0.000 0.398 493 L N 1.237 122.562 121.223 0.171 0.000 1.899 493 L HA 0.026 4.366 4.340 0.000 0.000 0.223 493 L C 1.215 178.098 176.870 0.022 0.000 1.088 493 L CA 2.073 56.952 54.840 0.065 0.000 0.788 493 L CB -0.497 41.537 42.059 -0.043 0.000 0.889 493 L HN 0.506 nan 8.230 nan 0.000 0.431 494 Q N -0.983 118.815 119.800 -0.003 0.000 3.853 494 Q HA 0.315 4.655 4.340 0.000 0.000 0.220 494 Q C -1.193 174.793 176.000 -0.024 0.000 0.826 494 Q CA 0.033 55.809 55.803 -0.045 0.000 0.821 494 Q CB 0.567 29.279 28.738 -0.043 0.000 1.546 494 Q HN 0.351 nan 8.270 nan 0.000 0.410 495 S N 0.200 115.892 115.700 -0.014 0.000 2.717 495 S HA 0.267 4.737 4.470 0.000 0.000 0.304 495 S C -0.293 174.308 174.600 0.002 0.000 0.495 495 S CA 0.145 58.342 58.200 -0.004 0.000 0.607 495 S CB -0.429 62.748 63.200 -0.038 0.000 0.949 495 S HN 1.126 nan 8.310 nan 0.000 0.615 496 G N 2.690 111.531 108.800 0.068 0.000 2.502 496 G HA2 0.124 4.084 3.960 0.000 0.000 0.273 496 G HA3 0.124 4.084 3.960 0.000 0.000 0.273 496 G C 1.283 176.242 174.900 0.098 0.000 1.021 496 G CA 0.634 45.782 45.100 0.080 0.000 1.333 496 G HN 2.763 nan 8.290 nan 0.000 0.508 499 G N 0.000 108.828 108.800 0.047 0.000 5.446 499 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 499 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 499 G CA 0.000 45.122 45.100 0.037 0.000 0.502 499 G HN 0.000 nan 8.290 nan 0.000 0.925