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 3cox_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLADGDRVPA LVIGSGYGGA VAALRLTQAG IPTQIVEMGR SWDTPGSDGK DATA SEQUENCE IFCGMLNPDK RSMWLADKTD QPVSNFMGFG INKSIDRYVG VLDSERFSGI DATA SEQUENCE KVYQGRGVGG GSLVNGGMAV TPKRNYFEEI LPSVDSNEMY NKYFPRANTG DATA SEQUENCE LGVNNIDQAW FESTEWYKFA RTGRKTAQRS GFTTAFVPNV YDFEYMKKEA DATA SEQUENCE AGQVTKSGLG GEVIYGNNAG KKSLDKTYLA QAAATGKLTI TTLHRVTKVA DATA SEQUENCE PATGSGYSVT MEQIDEQGNV VATKVVTADR VFFAAGSVGT SKLLVSMKAQ DATA SEQUENCE GHLPNLSSQV GEGWGNNGNI MVGRANHMWD ATGSKQATIP TMGIDNWADP DATA SEQUENCE TAPIFAEIAP LPAGLETYVS LYLAITKNPE RARFQFNSGT GKVDLTWAQS DATA SEQUENCE QNQKGIDMAK KVFDKINQKE GTIYRTDLFX XYYKTWGDDF TYHPLGGVLL DATA SEQUENCE NKATDNFGRL PEYPGLYVVD GSLVPGNVGV NPFVTITALA ERNMDKIISS DATA SEQUENCE DI 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.644 174.700 -0.093 0.000 1.109 5 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 5 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 6 L N 3.327 124.460 121.223 -0.149 0.000 2.543 6 L HA 0.482 4.804 4.340 -0.031 0.000 0.285 6 L C 0.913 177.753 176.870 -0.050 0.000 1.236 6 L CA 0.210 54.986 54.840 -0.108 0.000 0.871 6 L CB 0.281 42.254 42.059 -0.143 0.000 1.121 6 L HN 0.863 nan 8.230 nan 0.000 0.501 7 A N 2.438 125.248 122.820 -0.017 0.000 2.374 7 A HA 0.376 4.677 4.320 -0.031 0.000 0.317 7 A C -0.774 176.818 177.584 0.013 0.000 1.094 7 A CA -0.728 51.315 52.037 0.010 0.000 0.765 7 A CB 1.212 20.215 19.000 0.004 0.000 1.268 7 A HN 0.754 nan 8.150 nan 0.000 0.438 8 D N 0.652 121.067 120.400 0.024 0.000 2.533 8 D HA 0.352 4.973 4.640 -0.031 0.000 0.236 8 D C 1.417 177.722 176.300 0.008 0.000 1.137 8 D CA 2.390 56.400 54.000 0.018 0.000 0.867 8 D CB 0.278 41.089 40.800 0.018 0.000 1.170 8 D HN 1.413 nan 8.370 nan 0.000 0.474 9 G N 2.947 111.750 108.800 0.005 0.000 2.234 9 G HA2 -0.258 3.683 3.960 -0.031 0.000 0.235 9 G HA3 -0.258 3.683 3.960 -0.031 0.000 0.235 9 G C 0.131 175.031 174.900 -0.000 0.000 0.997 9 G CA 0.080 45.181 45.100 0.001 0.000 0.623 9 G HN 0.650 nan 8.290 nan 0.000 0.514 10 D N 1.087 121.486 120.400 -0.001 0.000 2.449 10 D HA 0.542 5.163 4.640 -0.031 0.000 0.236 10 D C 0.909 177.209 176.300 -0.001 0.000 1.149 10 D CA 1.263 55.261 54.000 -0.003 0.000 0.878 10 D CB 0.483 41.278 40.800 -0.009 0.000 1.198 10 D HN 0.965 nan 8.370 nan 0.000 0.446 11 R N 0.368 120.869 120.500 0.000 0.000 2.476 11 R HA 0.652 4.973 4.340 -0.031 0.000 0.305 11 R C -0.637 175.668 176.300 0.008 0.000 0.965 11 R CA -0.906 55.197 56.100 0.005 0.000 0.867 11 R CB 0.812 31.114 30.300 0.004 0.000 1.176 11 R HN 0.458 nan 8.270 nan 0.000 0.447 12 V N 0.097 120.021 119.914 0.016 0.000 2.823 12 V HA 0.780 4.881 4.120 -0.031 0.000 0.312 12 V C -2.174 173.944 176.094 0.040 0.000 1.072 12 V CA -2.184 60.128 62.300 0.020 0.000 0.937 12 V CB 2.475 34.304 31.823 0.010 0.000 1.013 12 V HN 0.576 nan 8.190 nan 0.000 0.430 13 P HA 0.143 nan 4.420 nan 0.000 0.217 13 P C 0.410 177.774 177.300 0.108 0.000 1.151 13 P CA 1.530 64.670 63.100 0.067 0.000 0.828 13 P CB 0.468 32.200 31.700 0.052 0.000 0.788 14 A N 0.333 123.214 122.820 0.102 0.000 2.437 14 A HA 0.614 4.915 4.320 -0.031 0.000 0.293 14 A C -1.483 176.170 177.584 0.115 0.000 1.038 14 A CA -0.533 51.606 52.037 0.171 0.000 0.708 14 A CB 1.306 20.405 19.000 0.165 0.000 1.251 14 A HN 0.074 nan 8.150 nan 0.000 0.409 15 L N 3.841 125.156 121.223 0.152 0.000 2.376 15 L HA 0.691 5.013 4.340 -0.031 0.000 0.275 15 L C -1.424 175.503 176.870 0.094 0.000 0.987 15 L CA -0.466 54.411 54.840 0.063 0.000 0.828 15 L CB 1.600 43.664 42.059 0.009 0.000 1.249 15 L HN 0.460 nan 8.230 nan 0.000 0.409 16 V N 6.508 126.438 119.914 0.027 0.000 2.370 16 V HA 0.420 4.521 4.120 -0.031 0.000 0.283 16 V C 0.405 176.477 176.094 -0.036 0.000 1.023 16 V CA -0.489 61.822 62.300 0.019 0.000 0.857 16 V CB 1.816 33.610 31.823 -0.048 0.000 0.985 16 V HN 0.552 nan 8.190 nan 0.000 0.443 17 I N 5.229 125.759 120.570 -0.067 0.000 2.291 17 I HA 0.651 4.802 4.170 -0.031 0.000 0.292 17 I C 0.848 176.951 176.117 -0.023 0.000 1.064 17 I CA 0.278 61.532 61.300 -0.077 0.000 1.269 17 I CB 0.671 38.574 38.000 -0.162 0.000 1.418 17 I HN 0.893 nan 8.210 nan 0.000 0.485 18 G N 4.243 113.030 108.800 -0.022 0.000 2.675 18 G HA2 -0.114 3.827 3.960 -0.031 0.000 0.686 18 G HA3 -0.114 3.827 3.960 -0.031 0.000 0.686 18 G C -0.126 174.755 174.900 -0.031 0.000 1.215 18 G CA -0.268 44.822 45.100 -0.017 0.000 0.777 18 G HN 0.752 nan 8.290 nan 0.000 0.638 19 S N 0.308 115.983 115.700 -0.043 0.000 2.902 19 S HA 0.636 5.087 4.470 -0.031 0.000 0.250 19 S C 1.165 175.694 174.600 -0.118 0.000 1.046 19 S CA 0.757 58.916 58.200 -0.069 0.000 1.069 19 S CB 0.580 63.751 63.200 -0.050 0.000 0.967 19 S HN 1.985 nan 8.310 nan 0.000 0.530 20 G N 1.073 109.806 108.800 -0.111 0.000 2.546 20 G HA2 0.391 4.332 3.960 -0.031 0.000 0.239 20 G HA3 0.391 4.332 3.960 -0.031 0.000 0.239 20 G C 0.396 175.130 174.900 -0.277 0.000 1.476 20 G CA -0.566 44.421 45.100 -0.188 0.000 1.064 20 G HN 0.282 nan 8.290 nan 0.000 0.561 21 Y N 0.640 120.863 120.300 -0.129 0.000 2.097 21 Y HA -0.100 4.432 4.550 -0.029 0.000 0.282 21 Y C 3.085 178.866 175.900 -0.197 0.000 1.152 21 Y CA 1.808 59.792 58.100 -0.193 0.000 1.136 21 Y CB -0.743 37.626 38.460 -0.151 0.000 0.975 21 Y HN 0.430 nan 8.280 nan 0.000 0.498 22 G N -0.566 108.257 108.800 0.037 0.000 2.440 22 G HA2 -0.220 3.721 3.960 -0.031 0.000 0.218 22 G HA3 -0.220 3.721 3.960 -0.031 0.000 0.218 22 G C 2.017 176.883 174.900 -0.057 0.000 1.154 22 G CA 0.973 46.069 45.100 -0.006 0.000 0.767 22 G HN 0.545 nan 8.290 nan 0.000 0.552 23 G N 1.010 109.777 108.800 -0.056 0.000 2.418 23 G HA2 0.058 3.999 3.960 -0.031 0.000 0.217 23 G HA3 0.058 3.999 3.960 -0.031 0.000 0.217 23 G C 2.047 176.875 174.900 -0.122 0.000 1.158 23 G CA 1.524 46.578 45.100 -0.076 0.000 0.771 23 G HN 0.651 nan 8.290 nan 0.000 0.545 24 A N 0.068 122.792 122.820 -0.159 0.000 1.930 24 A HA 0.116 4.417 4.320 -0.031 0.000 0.217 24 A C 2.599 180.100 177.584 -0.138 0.000 1.175 24 A CA 1.742 53.691 52.037 -0.147 0.000 0.627 24 A CB -0.545 18.333 19.000 -0.202 0.000 0.815 24 A HN 0.245 nan 8.150 nan 0.000 0.443 25 V N -0.101 119.648 119.914 -0.275 0.000 2.295 25 V HA -0.239 3.862 4.120 -0.031 0.000 0.246 25 V C 3.072 179.096 176.094 -0.116 0.000 1.049 25 V CA 1.907 64.082 62.300 -0.208 0.000 1.024 25 V CB -1.290 30.383 31.823 -0.250 0.000 0.648 25 V HN 0.610 nan 8.190 nan 0.000 0.447 26 A N 0.138 122.854 122.820 -0.173 0.000 1.883 26 A HA -0.186 4.115 4.320 -0.031 0.000 0.217 26 A C 2.439 179.848 177.584 -0.293 0.000 1.186 26 A CA 2.394 54.253 52.037 -0.295 0.000 0.624 26 A CB -0.922 17.851 19.000 -0.378 0.000 0.822 26 A HN 0.588 nan 8.150 nan 0.000 0.444 27 A N -0.715 121.986 122.820 -0.199 0.000 1.902 27 A HA -0.039 4.262 4.320 -0.031 0.000 0.217 27 A C 2.163 179.691 177.584 -0.093 0.000 1.181 27 A CA 1.798 53.745 52.037 -0.149 0.000 0.623 27 A CB -0.634 18.307 19.000 -0.099 0.000 0.818 27 A HN 0.710 nan 8.150 nan 0.000 0.443 28 L N -0.515 120.693 121.223 -0.024 0.000 2.017 28 L HA -0.121 4.200 4.340 -0.031 0.000 0.208 28 L C 2.397 179.254 176.870 -0.023 0.000 1.073 28 L CA 1.838 56.688 54.840 0.016 0.000 0.745 28 L CB -0.471 41.671 42.059 0.138 0.000 0.894 28 L HN 0.220 nan 8.230 nan 0.000 0.432 29 R N -0.375 120.102 120.500 -0.039 0.000 2.092 29 R HA -0.023 4.298 4.340 -0.031 0.000 0.231 29 R C 2.299 178.542 176.300 -0.095 0.000 1.119 29 R CA 1.387 57.453 56.100 -0.056 0.000 0.970 29 R CB -1.138 29.129 30.300 -0.055 0.000 0.864 29 R HN 0.408 nan 8.270 nan 0.000 0.440 30 L N 0.735 121.863 121.223 -0.157 0.000 1.994 30 L HA -0.185 4.136 4.340 -0.031 0.000 0.208 30 L C 2.605 179.419 176.870 -0.094 0.000 1.071 30 L CA 2.107 56.853 54.840 -0.157 0.000 0.745 30 L CB -1.015 40.896 42.059 -0.247 0.000 0.892 30 L HN 0.313 nan 8.230 nan 0.000 0.431 31 T N -3.472 111.032 114.554 -0.084 0.000 2.833 31 T HA -0.238 4.093 4.350 -0.031 0.000 0.269 31 T C 1.754 176.428 174.700 -0.044 0.000 1.054 31 T CA 1.111 63.176 62.100 -0.057 0.000 1.135 31 T CB -0.316 68.520 68.868 -0.052 0.000 0.869 31 T HN 0.359 nan 8.240 nan 0.000 0.466 32 Q N 0.817 120.591 119.800 -0.043 0.000 2.224 32 Q HA 0.214 4.536 4.340 -0.031 0.000 0.203 32 Q C 2.448 178.430 176.000 -0.030 0.000 0.970 32 Q CA 1.071 56.854 55.803 -0.034 0.000 0.865 32 Q CB -0.270 28.451 28.738 -0.030 0.000 0.922 32 Q HN 0.744 nan 8.270 nan 0.000 0.445 33 A N -0.165 122.634 122.820 -0.035 0.000 2.238 33 A HA 0.274 4.576 4.320 -0.031 0.000 0.208 33 A C 1.409 178.979 177.584 -0.023 0.000 1.177 33 A CA 0.771 52.791 52.037 -0.028 0.000 0.804 33 A CB -0.250 18.730 19.000 -0.033 0.000 0.823 33 A HN 0.437 nan 8.150 nan 0.000 0.482 34 G N -0.646 108.138 108.800 -0.026 0.000 2.141 34 G HA2 -0.231 3.711 3.960 -0.031 0.000 0.242 34 G HA3 -0.231 3.711 3.960 -0.031 0.000 0.242 34 G C 0.211 175.100 174.900 -0.019 0.000 0.982 34 G CA 0.230 45.318 45.100 -0.021 0.000 0.662 34 G HN 1.312 nan 8.290 nan 0.000 0.527 35 I N 0.769 121.324 120.570 -0.025 0.000 2.315 35 I HA 0.657 4.808 4.170 -0.031 0.000 0.291 35 I C -2.253 173.849 176.117 -0.025 0.000 1.006 35 I CA -2.912 58.377 61.300 -0.018 0.000 1.265 35 I CB 1.395 39.390 38.000 -0.009 0.000 1.387 35 I HN -0.128 nan 8.210 nan 0.000 0.475 36 P HA 0.155 nan 4.420 nan 0.000 0.267 36 P C -1.169 176.118 177.300 -0.022 0.000 1.205 36 P CA 0.092 63.180 63.100 -0.020 0.000 0.765 36 P CB 0.662 32.355 31.700 -0.012 0.000 0.828 37 T N 3.789 118.322 114.554 -0.036 0.000 2.861 37 T HA 0.339 4.671 4.350 -0.031 0.000 0.287 37 T C -0.676 173.998 174.700 -0.043 0.000 1.003 37 T CA -0.716 61.357 62.100 -0.045 0.000 0.977 37 T CB 1.111 69.930 68.868 -0.082 0.000 0.996 37 T HN 0.232 nan 8.240 nan 0.000 0.448 38 Q N 2.615 122.393 119.800 -0.036 0.000 2.307 38 Q HA 0.506 4.827 4.340 -0.031 0.000 0.262 38 Q C -0.608 175.362 176.000 -0.050 0.000 0.961 38 Q CA -0.396 55.380 55.803 -0.044 0.000 0.882 38 Q CB 2.409 31.122 28.738 -0.041 0.000 1.264 38 Q HN 0.628 nan 8.270 nan 0.000 0.446 39 I N 1.745 122.280 120.570 -0.058 0.000 2.392 39 I HA 0.321 4.473 4.170 -0.031 0.000 0.295 39 I C -0.145 175.935 176.117 -0.062 0.000 0.985 39 I CA -0.968 60.298 61.300 -0.056 0.000 1.221 39 I CB 1.836 39.804 38.000 -0.054 0.000 1.366 39 I HN 0.200 nan 8.210 nan 0.000 0.467 40 V N 6.319 126.200 119.914 -0.055 0.000 2.384 40 V HA 0.489 4.590 4.120 -0.031 0.000 0.287 40 V C -0.791 175.293 176.094 -0.018 0.000 1.020 40 V CA -0.169 62.100 62.300 -0.051 0.000 0.850 40 V CB 1.712 33.504 31.823 -0.050 0.000 0.987 40 V HN 0.796 nan 8.190 nan 0.000 0.436 41 E N 5.388 125.590 120.200 0.004 0.000 2.234 41 E HA 0.418 4.749 4.350 -0.031 0.000 0.266 41 E C 0.562 177.198 176.600 0.060 0.000 0.877 41 E CA -0.535 55.876 56.400 0.018 0.000 0.758 41 E CB 1.926 31.635 29.700 0.015 0.000 1.170 41 E HN 0.757 nan 8.360 nan 0.000 0.415 42 M N 1.943 121.564 119.600 0.035 0.000 2.254 42 M HA 0.287 4.749 4.480 -0.031 0.000 0.265 42 M C 0.957 177.351 176.300 0.157 0.000 1.066 42 M CA 1.094 56.443 55.300 0.081 0.000 1.123 42 M CB -0.046 32.563 32.600 0.016 0.000 1.388 42 M HN 0.337 nan 8.290 nan 0.000 0.425 43 G N 1.670 110.508 108.800 0.064 0.000 2.543 43 G HA2 0.503 4.444 3.960 -0.031 0.000 0.290 43 G HA3 0.503 4.444 3.960 -0.031 0.000 0.290 43 G C -0.465 174.549 174.900 0.191 0.000 1.310 43 G CA -1.025 44.214 45.100 0.232 0.000 1.025 43 G HN 0.608 nan 8.290 nan 0.000 0.502 44 R N -1.623 118.978 120.500 0.168 0.000 2.607 44 R HA 0.617 4.938 4.340 -0.031 0.000 0.261 44 R C -0.188 176.033 176.300 -0.131 0.000 1.051 44 R CA -0.473 55.574 56.100 -0.089 0.000 1.110 44 R CB 0.915 31.000 30.300 -0.359 0.000 1.158 44 R HN 0.345 nan 8.270 nan 0.000 0.543 45 S N 0.603 116.193 115.700 -0.184 0.000 2.499 45 S HA 0.140 4.591 4.470 -0.031 0.000 0.275 45 S C -1.016 173.413 174.600 -0.284 0.000 1.257 45 S CA -0.808 57.326 58.200 -0.111 0.000 1.050 45 S CB 0.060 63.214 63.200 -0.077 0.000 0.937 45 S HN 0.524 nan 8.310 nan 0.000 0.490 46 W N 4.044 125.345 121.300 0.001 0.000 1.714 46 W HA 0.302 4.957 4.660 -0.008 0.000 0.363 46 W C 0.300 176.730 176.519 -0.147 0.000 0.724 46 W CA -0.637 56.650 57.345 -0.096 0.000 1.804 46 W CB 0.199 29.634 29.460 -0.042 0.000 1.900 46 W HN 0.753 nan 8.180 nan 0.000 0.296 47 D N -0.922 119.442 120.400 -0.060 0.000 2.594 47 D HA 0.095 4.716 4.640 -0.031 0.000 0.256 47 D C -0.078 176.174 176.300 -0.080 0.000 1.393 47 D CA -0.207 53.764 54.000 -0.048 0.000 0.797 47 D CB -0.181 40.602 40.800 -0.027 0.000 1.110 47 D HN -0.145 nan 8.370 nan 0.000 0.495 48 T N 1.832 116.311 114.554 -0.124 0.000 2.840 48 T HA 0.517 4.848 4.350 -0.031 0.000 0.287 48 T C -2.757 171.879 174.700 -0.107 0.000 0.991 48 T CA -1.166 60.866 62.100 -0.113 0.000 0.964 48 T CB 2.217 71.003 68.868 -0.137 0.000 0.954 48 T HN -0.157 nan 8.240 nan 0.000 0.438 49 P HA 0.298 nan 4.420 nan 0.000 0.267 49 P C 0.528 177.800 177.300 -0.048 0.000 1.200 49 P CA -0.052 63.018 63.100 -0.050 0.000 0.772 49 P CB 0.502 32.184 31.700 -0.031 0.000 0.855 50 G N 0.295 109.078 108.800 -0.029 0.000 2.509 50 G HA2 0.389 4.331 3.960 -0.031 0.000 0.269 50 G HA3 0.389 4.331 3.960 -0.031 0.000 0.269 50 G C 1.455 176.337 174.900 -0.031 0.000 1.416 50 G CA 0.222 45.301 45.100 -0.034 0.000 1.052 50 G HN 0.486 nan 8.290 nan 0.000 0.542 51 S N -0.006 115.669 115.700 -0.042 0.000 2.374 51 S HA -0.181 4.270 4.470 -0.031 0.000 0.227 51 S C 1.699 176.289 174.600 -0.017 0.000 1.037 51 S CA 2.384 60.562 58.200 -0.035 0.000 1.024 51 S CB -0.499 62.673 63.200 -0.046 0.000 0.861 51 S HN 0.656 nan 8.310 nan 0.000 0.456 52 D N -0.979 119.417 120.400 -0.006 0.000 2.328 52 D HA 0.333 4.954 4.640 -0.031 0.000 0.226 52 D C 1.184 177.492 176.300 0.013 0.000 1.066 52 D CA 0.786 54.791 54.000 0.008 0.000 0.861 52 D CB -0.709 40.103 40.800 0.020 0.000 0.912 52 D HN 0.755 nan 8.370 nan 0.000 0.521 53 G N -0.165 108.638 108.800 0.005 0.000 2.179 53 G HA2 -0.306 3.635 3.960 -0.031 0.000 0.260 53 G HA3 -0.306 3.635 3.960 -0.031 0.000 0.260 53 G C 0.217 175.126 174.900 0.014 0.000 0.977 53 G CA 0.312 45.416 45.100 0.006 0.000 0.641 53 G HN 0.487 nan 8.290 nan 0.000 0.533 54 K N -0.656 119.760 120.400 0.026 0.000 2.166 54 K HA 0.713 5.014 4.320 -0.031 0.000 0.245 54 K C 1.396 178.007 176.600 0.020 0.000 0.967 54 K CA -0.884 55.428 56.287 0.041 0.000 0.863 54 K CB 1.530 34.078 32.500 0.079 0.000 1.107 54 K HN 0.015 nan 8.250 nan 0.000 0.436 55 I N 0.714 121.270 120.570 -0.022 0.000 2.193 55 I HA -0.101 4.050 4.170 -0.031 0.000 0.240 55 I C 0.297 176.337 176.117 -0.129 0.000 1.084 55 I CA 1.220 62.422 61.300 -0.163 0.000 1.365 55 I CB 0.120 37.886 38.000 -0.390 0.000 1.064 55 I HN 0.338 nan 8.210 nan 0.000 0.410 56 F N 0.226 120.293 119.950 0.196 0.000 2.483 56 F HA 0.364 4.883 4.527 -0.015 0.000 0.329 56 F C 0.508 176.372 175.800 0.107 0.000 1.064 56 F CA -1.600 56.480 58.000 0.133 0.000 0.986 56 F CB 0.689 39.706 39.000 0.030 0.000 1.218 56 F HN 0.062 nan 8.300 nan 0.000 0.484 57 C N -0.008 119.472 119.300 0.301 0.000 2.382 57 C HA 0.920 5.362 4.460 -0.031 0.000 0.363 57 C C 0.643 175.767 174.990 0.222 0.000 1.213 57 C CA -0.627 58.506 59.018 0.191 0.000 2.363 57 C CB 0.438 28.238 27.740 0.099 0.000 2.397 57 C HN 1.028 nan 8.230 nan 0.000 0.573 58 G N 1.077 109.984 108.800 0.178 0.000 2.557 58 G HA2 0.471 4.412 3.960 -0.031 0.000 0.292 58 G HA3 0.471 4.412 3.960 -0.031 0.000 0.292 58 G C 0.340 175.379 174.900 0.231 0.000 1.237 58 G CA -0.912 44.296 45.100 0.180 0.000 0.978 58 G HN 0.862 nan 8.290 nan 0.000 0.498 59 M N -0.201 119.512 119.600 0.189 0.000 2.476 59 M HA 0.141 4.602 4.480 -0.031 0.000 0.262 59 M C 1.978 178.318 176.300 0.067 0.000 1.111 59 M CA 0.277 55.673 55.300 0.160 0.000 1.127 59 M CB -0.074 32.552 32.600 0.044 0.000 1.376 59 M HN 0.228 nan 8.290 nan 0.000 0.465 60 L N 0.550 121.834 121.223 0.101 0.000 2.179 60 L HA -0.034 4.287 4.340 -0.031 0.000 0.208 60 L C 1.108 178.003 176.870 0.042 0.000 1.096 60 L CA 1.293 56.179 54.840 0.077 0.000 0.779 60 L CB -1.434 40.695 42.059 0.116 0.000 0.922 60 L HN 0.434 nan 8.230 nan 0.000 0.443 61 N N 1.082 119.814 118.700 0.052 0.000 2.752 61 N HA 0.371 5.093 4.740 -0.031 0.000 0.260 61 N C -2.561 172.962 175.510 0.021 0.000 1.562 61 N CA -0.994 52.072 53.050 0.028 0.000 0.788 61 N CB 0.260 38.765 38.487 0.031 0.000 1.192 61 N HN 0.033 nan 8.380 nan 0.000 0.503 62 P HA 0.417 nan 4.420 nan 0.000 0.274 62 P C -1.020 176.224 177.300 -0.094 0.000 1.237 62 P CA 0.301 63.357 63.100 -0.073 0.000 0.793 62 P CB 1.489 33.075 31.700 -0.191 0.000 0.977 63 D N -0.086 120.247 120.400 -0.112 0.000 2.846 63 D HA 0.166 4.787 4.640 -0.031 0.000 0.273 63 D C 1.028 177.263 176.300 -0.107 0.000 1.145 63 D CA -0.685 53.259 54.000 -0.093 0.000 1.091 63 D CB 0.166 40.925 40.800 -0.068 0.000 1.364 63 D HN 0.316 nan 8.370 nan 0.000 0.613 64 K N -0.373 119.965 120.400 -0.103 0.000 2.360 64 K HA -0.044 4.257 4.320 -0.031 0.000 0.201 64 K C 1.571 178.200 176.600 0.047 0.000 1.046 64 K CA 0.694 56.940 56.287 -0.069 0.000 0.945 64 K CB -0.136 32.281 32.500 -0.139 0.000 0.750 64 K HN 0.163 nan 8.250 nan 0.000 0.464 65 R N 1.329 121.850 120.500 0.035 0.000 2.237 65 R HA -0.057 4.264 4.340 -0.031 0.000 0.219 65 R C 2.413 178.846 176.300 0.222 0.000 1.080 65 R CA 1.291 57.586 56.100 0.325 0.000 0.995 65 R CB -0.190 30.313 30.300 0.337 0.000 0.875 65 R HN 0.498 nan 8.270 nan 0.000 0.462 66 S N -0.119 115.543 115.700 -0.064 0.000 2.357 66 S HA -0.009 4.443 4.470 -0.031 0.000 0.221 66 S C 0.981 175.527 174.600 -0.090 0.000 1.031 66 S CA 0.654 58.610 58.200 -0.406 0.000 0.982 66 S CB 0.154 62.667 63.200 -1.146 0.000 0.853 66 S HN -0.012 nan 8.310 nan 0.000 0.458 67 M N 0.548 120.167 119.600 0.032 0.000 2.508 67 M HA 0.327 4.789 4.480 -0.031 0.000 0.327 67 M C -0.760 175.697 176.300 0.262 0.000 1.160 67 M CA -1.047 54.350 55.300 0.162 0.000 0.980 67 M CB 1.055 33.713 32.600 0.096 0.000 1.693 67 M HN 0.530 nan 8.290 nan 0.000 0.452 68 W N 5.290 126.662 121.300 0.119 0.000 2.437 68 W HA 0.295 4.935 4.660 -0.033 0.000 0.312 68 W C -0.312 176.246 176.519 0.065 0.000 1.242 68 W CA -0.362 57.044 57.345 0.101 0.000 1.340 68 W CB 0.346 29.862 29.460 0.094 0.000 1.327 68 W HN 0.702 nan 8.180 nan 0.000 0.476 69 L N 4.456 125.408 121.223 -0.452 0.000 3.879 69 L HA -0.283 4.038 4.340 -0.031 0.000 0.481 69 L C 0.163 176.953 176.870 -0.133 0.000 1.232 69 L CA 0.785 55.388 54.840 -0.394 0.000 0.736 69 L CB -1.843 39.839 42.059 -0.628 0.000 1.511 69 L HN 0.513 nan 8.230 nan 0.000 0.830 70 A N -0.678 122.113 122.820 -0.049 0.000 2.485 70 A HA 0.648 4.949 4.320 -0.031 0.000 0.292 70 A C 0.469 178.050 177.584 -0.006 0.000 1.147 70 A CA 0.051 52.086 52.037 -0.004 0.000 0.750 70 A CB 1.257 20.283 19.000 0.043 0.000 1.331 70 A HN 0.371 nan 8.150 nan 0.000 0.419 71 D N -0.882 119.517 120.400 -0.002 0.000 2.379 71 D HA 0.250 4.871 4.640 -0.031 0.000 0.208 71 D C 0.170 176.469 176.300 -0.003 0.000 1.065 71 D CA 0.297 54.294 54.000 -0.006 0.000 0.848 71 D CB 0.218 41.014 40.800 -0.007 0.000 0.949 71 D HN 0.373 nan 8.370 nan 0.000 0.509 72 K N 0.851 121.255 120.400 0.006 0.000 2.464 72 K HA 0.374 4.675 4.320 -0.031 0.000 0.253 72 K C -0.107 176.500 176.600 0.012 0.000 0.933 72 K CA -0.359 55.932 56.287 0.007 0.000 0.801 72 K CB 1.861 34.371 32.500 0.017 0.000 1.271 72 K HN 0.418 nan 8.250 nan 0.000 0.430 73 T N -1.093 113.457 114.554 -0.008 0.000 2.900 73 T HA 0.333 4.664 4.350 -0.031 0.000 0.307 73 T C -0.164 174.579 174.700 0.071 0.000 1.065 73 T CA -0.207 61.887 62.100 -0.010 0.000 1.105 73 T CB 0.929 69.755 68.868 -0.069 0.000 0.979 73 T HN 0.524 nan 8.240 nan 0.000 0.544 74 D N 0.242 120.742 120.400 0.165 0.000 2.717 74 D HA 0.421 5.042 4.640 -0.031 0.000 0.223 74 D C -1.215 175.249 176.300 0.273 0.000 1.240 74 D CA -0.527 53.596 54.000 0.204 0.000 0.801 74 D CB 1.732 42.660 40.800 0.214 0.000 1.556 74 D HN 0.936 nan 8.370 nan 0.000 0.462 75 Q N 1.116 121.011 119.800 0.157 0.000 2.687 75 Q HA 0.480 4.801 4.340 -0.031 0.000 0.295 75 Q C -2.511 173.465 176.000 -0.041 0.000 0.920 75 Q CA -1.447 54.352 55.803 -0.007 0.000 0.766 75 Q CB 1.622 30.279 28.738 -0.134 0.000 1.467 75 Q HN 0.070 nan 8.270 nan 0.000 0.415 76 P HA -0.094 nan 4.420 nan 0.000 0.215 76 P C 0.069 177.437 177.300 0.112 0.000 1.157 76 P CA 0.962 63.898 63.100 -0.273 0.000 0.868 76 P CB 0.108 31.287 31.700 -0.868 0.000 0.788 77 V N 0.066 120.055 119.914 0.125 0.000 2.572 77 V HA 0.177 4.278 4.120 -0.031 0.000 0.291 77 V C 0.630 176.788 176.094 0.106 0.000 1.039 77 V CA 0.344 62.728 62.300 0.141 0.000 1.055 77 V CB 0.737 32.691 31.823 0.218 0.000 0.969 77 V HN 0.007 nan 8.190 nan 0.000 0.482 78 S N 4.290 120.043 115.700 0.088 0.000 2.640 78 S HA 0.523 4.974 4.470 -0.031 0.000 0.320 78 S C 0.585 175.237 174.600 0.086 0.000 1.097 78 S CA 0.167 58.412 58.200 0.075 0.000 1.092 78 S CB 0.089 63.338 63.200 0.080 0.000 0.988 78 S HN 1.608 nan 8.310 nan 0.000 0.470 79 N N 2.699 121.443 118.700 0.073 0.000 2.705 79 N HA -0.222 4.499 4.740 -0.031 0.000 0.255 79 N C -0.587 175.000 175.510 0.128 0.000 1.008 79 N CA 1.373 54.464 53.050 0.068 0.000 0.742 79 N CB -2.289 36.218 38.487 0.034 0.000 0.906 79 N HN 0.647 nan 8.380 nan 0.000 0.541 80 F N 0.553 120.518 119.950 0.025 0.000 2.361 80 F HA 0.608 5.116 4.527 -0.032 0.000 0.364 80 F C 1.212 177.041 175.800 0.047 0.000 1.117 80 F CA -0.901 57.107 58.000 0.014 0.000 1.071 80 F CB 0.786 39.776 39.000 -0.017 0.000 1.188 80 F HN 0.455 nan 8.300 nan 0.000 0.464 81 M N 5.895 125.185 119.600 -0.517 0.000 2.169 81 M HA -0.279 4.182 4.480 -0.031 0.000 0.196 81 M C 1.166 177.394 176.300 -0.120 0.000 0.355 81 M CA 1.264 56.328 55.300 -0.394 0.000 0.396 81 M CB -1.896 30.330 32.600 -0.624 0.000 1.125 81 M HN 1.110 nan 8.290 nan 0.000 0.939 82 G N -0.488 108.290 108.800 -0.036 0.000 2.241 82 G HA2 -0.320 3.621 3.960 -0.031 0.000 0.244 82 G HA3 -0.320 3.621 3.960 -0.031 0.000 0.244 82 G C -0.190 174.767 174.900 0.096 0.000 0.998 82 G CA 0.191 45.305 45.100 0.024 0.000 0.621 82 G HN 0.607 nan 8.290 nan 0.000 0.519 83 F N 1.645 121.595 119.950 0.000 0.000 2.399 83 F HA 0.515 5.023 4.527 -0.031 0.000 0.334 83 F C 1.155 176.990 175.800 0.058 0.000 1.097 83 F CA 0.554 58.576 58.000 0.036 0.000 1.076 83 F CB 1.573 40.603 39.000 0.050 0.000 1.162 83 F HN 1.161 nan 8.300 nan 0.000 0.495 84 G N 4.109 112.460 108.800 -0.748 0.000 2.248 84 G HA2 -0.124 3.817 3.960 -0.031 0.000 0.263 84 G HA3 -0.124 3.817 3.960 -0.031 0.000 0.263 84 G C -0.287 174.524 174.900 -0.149 0.000 1.082 84 G CA -0.137 44.702 45.100 -0.436 0.000 0.863 84 G HN 1.340 nan 8.290 nan 0.000 0.495 85 I N -0.459 120.033 120.570 -0.130 0.000 2.696 85 I HA 0.588 4.739 4.170 -0.031 0.000 0.284 85 I C 0.615 176.716 176.117 -0.026 0.000 1.129 85 I CA -0.368 60.902 61.300 -0.050 0.000 1.410 85 I CB 0.369 38.345 38.000 -0.041 0.000 1.399 85 I HN 0.324 nan 8.210 nan 0.000 0.579 86 N N 4.434 123.130 118.700 -0.007 0.000 2.955 86 N HA 0.452 5.173 4.740 -0.031 0.000 0.242 86 N C 0.021 175.528 175.510 -0.004 0.000 1.123 86 N CA 0.074 53.126 53.050 0.005 0.000 0.949 86 N CB 1.060 39.558 38.487 0.017 0.000 1.214 86 N HN 0.964 nan 8.380 nan 0.000 0.504 87 K N 0.353 120.744 120.400 -0.016 0.000 2.174 87 K HA 0.399 4.700 4.320 -0.031 0.000 0.275 87 K C 0.445 177.032 176.600 -0.020 0.000 1.015 87 K CA -0.574 55.700 56.287 -0.020 0.000 0.933 87 K CB 0.646 33.128 32.500 -0.030 0.000 1.025 87 K HN 0.297 nan 8.250 nan 0.000 0.463 88 S N 0.970 116.660 115.700 -0.017 0.000 2.531 88 S HA 0.503 4.954 4.470 -0.031 0.000 0.279 88 S C 0.392 174.977 174.600 -0.025 0.000 1.305 88 S CA -0.230 57.961 58.200 -0.016 0.000 1.058 88 S CB -0.711 62.481 63.200 -0.013 0.000 0.899 88 S HN 0.648 nan 8.310 nan 0.000 0.493 89 I N -0.788 119.767 120.570 -0.024 0.000 3.074 89 I HA 0.626 4.777 4.170 -0.031 0.000 0.310 89 I C -0.977 175.127 176.117 -0.021 0.000 1.153 89 I CA -1.308 59.974 61.300 -0.030 0.000 0.993 89 I CB 1.581 39.559 38.000 -0.037 0.000 1.237 89 I HN 0.198 nan 8.210 nan 0.000 0.443 90 D N 2.290 122.677 120.400 -0.023 0.000 2.362 90 D HA 0.242 4.863 4.640 -0.031 0.000 0.242 90 D C -0.154 176.153 176.300 0.012 0.000 1.132 90 D CA -0.062 53.932 54.000 -0.010 0.000 0.907 90 D CB 0.925 41.716 40.800 -0.014 0.000 1.195 90 D HN 0.379 nan 8.370 nan 0.000 0.429 91 R N 1.502 122.001 120.500 -0.001 0.000 2.484 91 R HA 0.164 4.485 4.340 -0.031 0.000 0.293 91 R C -0.637 175.684 176.300 0.035 0.000 1.023 91 R CA 0.264 56.352 56.100 -0.022 0.000 1.037 91 R CB 0.271 30.529 30.300 -0.070 0.000 0.951 91 R HN 0.445 nan 8.270 nan 0.000 0.418 92 Y N 0.750 120.957 120.300 -0.155 0.000 2.609 92 Y HA 0.132 4.655 4.550 -0.044 0.000 0.336 92 Y C -0.166 175.602 175.900 -0.221 0.000 1.129 92 Y CA -1.203 56.812 58.100 -0.143 0.000 1.040 92 Y CB 1.380 39.810 38.460 -0.050 0.000 1.310 92 Y HN 0.267 nan 8.280 nan 0.000 0.460 93 V N 2.559 121.879 119.914 -0.990 0.000 2.159 93 V HA 0.498 4.599 4.120 -0.031 0.000 0.296 93 V C 0.756 176.853 176.094 0.004 0.000 1.762 93 V CA 0.415 62.293 62.300 -0.702 0.000 1.708 93 V CB -1.470 30.017 31.823 -0.561 0.000 1.484 93 V HN 0.869 nan 8.190 nan 0.000 0.512 94 G N 0.302 109.291 108.800 0.315 0.000 2.653 94 G HA2 0.310 4.251 3.960 -0.031 0.000 0.265 94 G HA3 0.310 4.251 3.960 -0.031 0.000 0.265 94 G C 0.706 175.998 174.900 0.654 0.000 1.237 94 G CA 0.111 45.605 45.100 0.657 0.000 0.946 94 G HN 0.367 nan 8.290 nan 0.000 0.522 95 V N -0.580 119.541 119.914 0.344 0.000 2.649 95 V HA 0.185 4.287 4.120 -0.031 0.000 0.248 95 V C 0.790 176.986 176.094 0.170 0.000 1.054 95 V CA 0.700 63.066 62.300 0.110 0.000 1.073 95 V CB -0.229 31.366 31.823 -0.380 0.000 0.699 95 V HN 0.386 nan 8.190 nan 0.000 0.463 96 L N 1.193 122.570 121.223 0.256 0.000 2.280 96 L HA 0.535 4.856 4.340 -0.031 0.000 0.287 96 L C -0.798 176.265 176.870 0.321 0.000 1.023 96 L CA -0.229 54.774 54.840 0.271 0.000 0.819 96 L CB 1.236 43.509 42.059 0.356 0.000 1.212 96 L HN 0.063 nan 8.230 nan 0.000 0.420 97 D N 2.547 123.098 120.400 0.253 0.000 2.317 97 D HA 0.181 4.802 4.640 -0.031 0.000 0.234 97 D C -0.669 175.715 176.300 0.139 0.000 1.112 97 D CA 0.127 54.264 54.000 0.228 0.000 0.840 97 D CB 1.416 42.259 40.800 0.071 0.000 1.078 97 D HN 0.405 nan 8.370 nan 0.000 0.486 98 S N 3.727 119.465 115.700 0.064 0.000 2.835 98 S HA 0.108 4.559 4.470 -0.031 0.000 0.286 98 S C -0.076 174.443 174.600 -0.135 0.000 1.194 98 S CA -0.665 57.394 58.200 -0.234 0.000 1.031 98 S CB -0.087 62.980 63.200 -0.222 0.000 1.216 98 S HN 0.467 nan 8.310 nan 0.000 0.502 99 E N 3.233 123.374 120.200 -0.098 0.000 2.105 99 E HA 0.397 4.728 4.350 -0.031 0.000 0.285 99 E C 0.367 176.854 176.600 -0.188 0.000 1.055 99 E CA -0.420 55.916 56.400 -0.105 0.000 0.843 99 E CB 0.395 30.077 29.700 -0.029 0.000 1.067 99 E HN 0.677 nan 8.360 nan 0.000 0.398 100 R N 4.185 124.531 120.500 -0.256 0.000 2.267 100 R HA 0.345 4.666 4.340 -0.031 0.000 0.319 100 R C -1.161 174.879 176.300 -0.434 0.000 1.067 100 R CA -0.002 55.970 56.100 -0.213 0.000 0.936 100 R CB -0.196 30.034 30.300 -0.116 0.000 1.006 100 R HN 0.405 nan 8.270 nan 0.000 0.452 101 F N 0.035 119.981 119.950 -0.006 0.000 2.535 101 F HA 0.348 4.856 4.527 -0.031 0.000 0.367 101 F C 2.154 177.959 175.800 0.009 0.000 1.096 101 F CA 0.298 58.290 58.000 -0.014 0.000 1.088 101 F CB 1.964 40.924 39.000 -0.066 0.000 1.387 101 F HN 0.566 nan 8.300 nan 0.000 0.494 102 S N -0.577 115.250 115.700 0.212 0.000 2.383 102 S HA -0.036 4.416 4.470 -0.031 0.000 0.227 102 S C 1.594 176.274 174.600 0.133 0.000 1.026 102 S CA 1.065 59.339 58.200 0.123 0.000 0.981 102 S CB -0.810 62.444 63.200 0.089 0.000 0.818 102 S HN 0.806 nan 8.310 nan 0.000 0.472 103 G N 0.035 108.947 108.800 0.187 0.000 3.192 103 G HA2 0.617 4.559 3.960 -0.031 0.000 0.239 103 G HA3 0.617 4.559 3.960 -0.031 0.000 0.239 103 G C -0.106 174.990 174.900 0.327 0.000 1.084 103 G CA -0.198 45.032 45.100 0.218 0.000 0.784 103 G HN 0.523 nan 8.290 nan 0.000 0.540 104 I N -1.070 119.673 120.570 0.289 0.000 2.800 104 I HA 0.556 4.707 4.170 -0.031 0.000 0.294 104 I C -1.112 175.145 176.117 0.234 0.000 1.538 104 I CA -0.886 60.569 61.300 0.257 0.000 1.010 104 I CB 1.743 39.860 38.000 0.195 0.000 1.381 104 I HN -0.030 nan 8.210 nan 0.000 0.462 105 K N 5.437 125.958 120.400 0.201 0.000 2.185 105 K HA 0.762 5.063 4.320 -0.031 0.000 0.269 105 K C -1.347 175.351 176.600 0.163 0.000 0.987 105 K CA -0.428 55.928 56.287 0.116 0.000 0.865 105 K CB 1.564 34.060 32.500 -0.007 0.000 1.090 105 K HN 0.394 nan 8.250 nan 0.000 0.450 106 V N 4.186 124.201 119.914 0.169 0.000 2.313 106 V HA 0.277 4.378 4.120 -0.031 0.000 0.278 106 V C -0.919 175.291 176.094 0.193 0.000 1.017 106 V CA -0.957 61.507 62.300 0.273 0.000 0.823 106 V CB -0.071 31.973 31.823 0.369 0.000 1.010 106 V HN 0.788 nan 8.190 nan 0.000 0.443 107 Y N 3.933 124.433 120.300 0.332 0.000 2.442 107 Y HA 0.431 4.961 4.550 -0.033 0.000 0.330 107 Y C 0.727 176.743 175.900 0.193 0.000 1.129 107 Y CA 0.345 58.599 58.100 0.257 0.000 1.365 107 Y CB 0.635 39.273 38.460 0.296 0.000 1.233 107 Y HN 0.589 nan 8.280 nan 0.000 0.529 108 Q N 1.227 121.188 119.800 0.268 0.000 2.379 108 Q HA 0.511 4.832 4.340 -0.031 0.000 0.278 108 Q C -0.431 175.624 176.000 0.092 0.000 1.068 108 Q CA -0.972 54.929 55.803 0.162 0.000 0.816 108 Q CB 2.371 31.178 28.738 0.115 0.000 1.387 108 Q HN 0.852 nan 8.270 nan 0.000 0.413 109 G N 1.507 110.336 108.800 0.049 0.000 2.395 109 G HA2 0.525 4.466 3.960 -0.031 0.000 0.283 109 G HA3 0.525 4.466 3.960 -0.031 0.000 0.283 109 G C -0.634 174.239 174.900 -0.044 0.000 1.178 109 G CA -0.393 44.710 45.100 0.004 0.000 0.837 109 G HN 0.255 nan 8.290 nan 0.000 0.518 110 R N 0.959 121.436 120.500 -0.039 0.000 2.476 110 R HA 0.718 5.040 4.340 -0.031 0.000 0.305 110 R C 0.053 176.430 176.300 0.128 0.000 0.965 110 R CA -0.157 55.866 56.100 -0.128 0.000 0.867 110 R CB 1.711 31.745 30.300 -0.444 0.000 1.176 110 R HN 1.131 nan 8.270 nan 0.000 0.447 111 G N 0.375 109.252 108.800 0.129 0.000 2.369 111 G HA2 -0.079 3.863 3.960 -0.031 0.000 0.307 111 G HA3 -0.079 3.863 3.960 -0.031 0.000 0.307 111 G C -1.371 173.647 174.900 0.196 0.000 1.327 111 G CA -1.058 44.241 45.100 0.333 0.000 0.963 111 G HN 0.238 nan 8.290 nan 0.000 0.590 112 V N 1.636 121.686 119.914 0.227 0.000 2.421 112 V HA 0.465 4.566 4.120 -0.031 0.000 0.271 112 V C 1.628 177.773 176.094 0.085 0.000 1.031 112 V CA 2.162 64.528 62.300 0.111 0.000 1.032 112 V CB 0.082 31.959 31.823 0.089 0.000 1.009 112 V HN 2.637 nan 8.190 nan 0.000 0.477 113 G N 3.322 112.114 108.800 -0.014 0.000 2.255 113 G HA2 0.075 4.016 3.960 -0.031 0.000 0.196 113 G HA3 0.075 4.016 3.960 -0.031 0.000 0.196 113 G C 0.848 175.653 174.900 -0.158 0.000 0.998 113 G CA 0.102 45.139 45.100 -0.105 0.000 0.656 113 G HN 1.819 nan 8.290 nan 0.000 0.490 114 G N -0.015 108.741 108.800 -0.074 0.000 2.614 114 G HA2 0.077 4.019 3.960 -0.031 0.000 0.303 114 G HA3 0.077 4.019 3.960 -0.031 0.000 0.303 114 G C 1.828 176.695 174.900 -0.056 0.000 1.270 114 G CA 1.982 47.043 45.100 -0.064 0.000 0.988 114 G HN 1.857 nan 8.290 nan 0.000 0.551 115 G N -0.051 108.751 108.800 0.003 0.000 2.479 115 G HA2 0.055 3.996 3.960 -0.031 0.000 0.220 115 G HA3 0.055 3.996 3.960 -0.031 0.000 0.220 115 G C 2.211 177.132 174.900 0.034 0.000 1.115 115 G CA 2.436 47.576 45.100 0.065 0.000 0.757 115 G HN 1.984 nan 8.290 nan 0.000 0.560 116 S N 0.319 115.964 115.700 -0.092 0.000 2.442 116 S HA 0.007 4.458 4.470 -0.031 0.000 0.236 116 S C 2.258 176.772 174.600 -0.143 0.000 1.007 116 S CA 0.882 58.984 58.200 -0.164 0.000 0.965 116 S CB -0.298 62.630 63.200 -0.453 0.000 0.773 116 S HN 0.338 nan 8.310 nan 0.000 0.504 117 L N 1.227 122.359 121.223 -0.153 0.000 2.093 117 L HA 0.008 4.329 4.340 -0.031 0.000 0.208 117 L C 2.531 179.213 176.870 -0.313 0.000 1.085 117 L CA 1.309 56.011 54.840 -0.231 0.000 0.755 117 L CB -0.503 41.429 42.059 -0.211 0.000 0.904 117 L HN 0.508 nan 8.230 nan 0.000 0.435 118 V N -3.804 115.988 119.914 -0.204 0.000 3.605 118 V HA 0.188 4.290 4.120 -0.031 0.000 0.284 118 V C 0.700 176.696 176.094 -0.163 0.000 1.386 118 V CA -0.332 61.840 62.300 -0.213 0.000 1.053 118 V CB -0.786 30.938 31.823 -0.166 0.000 0.857 118 V HN 0.466 nan 8.190 nan 0.000 0.436 119 N N 1.716 120.376 118.700 -0.066 0.000 2.379 119 N HA 0.397 5.118 4.740 -0.031 0.000 0.260 119 N C 1.134 176.682 175.510 0.063 0.000 1.254 119 N CA 0.256 53.317 53.050 0.018 0.000 0.958 119 N CB 0.636 39.225 38.487 0.169 0.000 1.208 119 N HN 0.076 nan 8.380 nan 0.000 0.532 120 G N -2.776 106.102 108.800 0.130 0.000 3.088 120 G HA2 0.326 4.267 3.960 -0.031 0.000 0.212 120 G HA3 0.326 4.267 3.960 -0.031 0.000 0.212 120 G C 0.933 175.965 174.900 0.220 0.000 1.173 120 G CA -0.021 45.169 45.100 0.150 0.000 0.779 120 G HN 1.252 nan 8.290 nan 0.000 0.540 121 G N -0.112 108.879 108.800 0.318 0.000 2.189 121 G HA2 -0.335 3.606 3.960 -0.031 0.000 0.267 121 G HA3 -0.335 3.606 3.960 -0.031 0.000 0.267 121 G C 0.566 175.691 174.900 0.376 0.000 0.975 121 G CA 0.447 45.793 45.100 0.411 0.000 0.644 121 G HN 0.455 nan 8.290 nan 0.000 0.537 122 M N 1.038 120.745 119.600 0.178 0.000 2.251 122 M HA 0.453 4.914 4.480 -0.031 0.000 0.346 122 M C 0.591 176.614 176.300 -0.462 0.000 1.499 122 M CA 0.729 56.007 55.300 -0.038 0.000 1.128 122 M CB 1.043 33.628 32.600 -0.025 0.000 1.809 122 M HN 0.454 nan 8.290 nan 0.000 0.464 123 A N 5.072 127.707 122.820 -0.308 0.000 2.399 123 A HA 0.628 4.929 4.320 -0.031 0.000 0.327 123 A C -0.666 176.750 177.584 -0.281 0.000 1.367 123 A CA -0.620 51.151 52.037 -0.443 0.000 0.842 123 A CB 0.424 19.416 19.000 -0.014 0.000 1.142 123 A HN 0.607 nan 8.150 nan 0.000 0.495 124 V N 2.207 121.887 119.914 -0.390 0.000 2.448 124 V HA 0.425 4.526 4.120 -0.031 0.000 0.295 124 V C 0.302 176.216 176.094 -0.300 0.000 1.025 124 V CA -0.449 61.666 62.300 -0.308 0.000 0.859 124 V CB 1.842 33.422 31.823 -0.405 0.000 0.988 124 V HN 0.778 nan 8.190 nan 0.000 0.431 125 T N 7.525 121.911 114.554 -0.280 0.000 2.780 125 T HA 0.349 4.681 4.350 -0.031 0.000 0.294 125 T C -2.103 172.379 174.700 -0.364 0.000 0.949 125 T CA -0.677 61.155 62.100 -0.447 0.000 1.074 125 T CB 1.166 69.728 68.868 -0.510 0.000 0.910 125 T HN 0.566 nan 8.240 nan 0.000 0.501 126 P HA 0.181 nan 4.420 nan 0.000 0.272 126 P C -0.546 176.749 177.300 -0.007 0.000 1.240 126 P CA -0.580 62.446 63.100 -0.122 0.000 0.791 126 P CB 0.751 32.498 31.700 0.078 0.000 0.978 127 K N 1.171 121.603 120.400 0.053 0.000 2.416 127 K HA 0.046 4.347 4.320 -0.031 0.000 0.283 127 K C 1.647 178.354 176.600 0.177 0.000 1.037 127 K CA -0.051 56.292 56.287 0.094 0.000 0.995 127 K CB 0.524 33.092 32.500 0.114 0.000 0.938 127 K HN 0.384 nan 8.250 nan 0.000 0.475 128 R N 3.381 123.869 120.500 -0.021 0.000 2.103 128 R HA -0.282 4.039 4.340 -0.031 0.000 0.242 128 R C 1.739 178.104 176.300 0.109 0.000 1.142 128 R CA 2.167 58.172 56.100 -0.157 0.000 0.960 128 R CB -0.118 29.753 30.300 -0.716 0.000 0.858 128 R HN 0.749 nan 8.270 nan 0.000 0.439 129 N N -0.966 117.799 118.700 0.109 0.000 2.142 129 N HA -0.236 4.485 4.740 -0.031 0.000 0.186 129 N C 1.754 177.421 175.510 0.262 0.000 1.023 129 N CA 1.119 54.264 53.050 0.158 0.000 0.852 129 N CB -0.136 38.433 38.487 0.137 0.000 0.998 129 N HN 0.260 nan 8.380 nan 0.000 0.424 130 Y N 0.779 121.190 120.300 0.184 0.000 2.220 130 Y HA -0.136 4.395 4.550 -0.032 0.000 0.291 130 Y C 2.033 178.044 175.900 0.186 0.000 1.129 130 Y CA 1.127 59.354 58.100 0.211 0.000 1.161 130 Y CB -0.878 37.744 38.460 0.270 0.000 0.997 130 Y HN 0.080 nan 8.280 nan 0.000 0.522 131 F N 1.301 121.310 119.950 0.097 0.000 2.091 131 F HA -0.267 4.241 4.527 -0.032 0.000 0.299 131 F C 2.186 178.005 175.800 0.033 0.000 1.103 131 F CA 2.452 60.491 58.000 0.064 0.000 1.228 131 F CB -0.419 38.754 39.000 0.290 0.000 0.984 131 F HN 0.125 nan 8.300 nan 0.000 0.477 132 E N -0.318 120.040 120.200 0.263 0.000 2.204 132 E HA -0.208 4.123 4.350 -0.031 0.000 0.195 132 E C 2.064 178.659 176.600 -0.008 0.000 0.990 132 E CA 1.358 57.848 56.400 0.150 0.000 0.821 132 E CB -0.184 29.622 29.700 0.176 0.000 0.750 132 E HN 0.624 nan 8.360 nan 0.000 0.477 133 E N 0.430 120.606 120.200 -0.040 0.000 2.076 133 E HA -0.120 4.211 4.350 -0.031 0.000 0.190 133 E C 2.345 178.839 176.600 -0.177 0.000 0.979 133 E CA 1.053 57.411 56.400 -0.070 0.000 0.807 133 E CB -0.072 29.631 29.700 0.005 0.000 0.761 133 E HN 0.422 nan 8.360 nan 0.000 0.454 134 I N -1.966 118.396 120.570 -0.347 0.000 2.852 134 I HA 0.025 4.177 4.170 -0.031 0.000 0.264 134 I C 1.066 176.975 176.117 -0.348 0.000 1.179 134 I CA 0.727 61.802 61.300 -0.375 0.000 1.480 134 I CB 0.263 37.928 38.000 -0.558 0.000 1.111 134 I HN -0.121 nan 8.210 nan 0.000 0.441 135 L N 2.867 123.821 121.223 -0.448 0.000 2.732 135 L HA 0.397 4.718 4.340 -0.031 0.000 0.246 135 L C -1.614 175.093 176.870 -0.271 0.000 1.407 135 L CA -1.142 53.446 54.840 -0.419 0.000 0.861 135 L CB 0.840 42.482 42.059 -0.694 0.000 1.161 135 L HN -0.052 nan 8.230 nan 0.000 0.510 136 P HA -0.155 nan 4.420 nan 0.000 0.222 136 P C 1.310 178.584 177.300 -0.044 0.000 1.147 136 P CA 1.061 64.118 63.100 -0.072 0.000 0.790 136 P CB 0.303 31.970 31.700 -0.056 0.000 0.780 137 S N -1.484 114.171 115.700 -0.075 0.000 2.522 137 S HA 0.048 4.499 4.470 -0.031 0.000 0.227 137 S C 0.879 175.442 174.600 -0.061 0.000 0.986 137 S CA -0.134 58.025 58.200 -0.067 0.000 0.929 137 S CB -0.903 62.237 63.200 -0.100 0.000 0.769 137 S HN -0.093 nan 8.310 nan 0.000 0.529 138 V N 3.058 122.953 119.914 -0.030 0.000 2.509 138 V HA 0.292 4.393 4.120 -0.031 0.000 0.284 138 V C 0.048 176.236 176.094 0.157 0.000 1.047 138 V CA -0.896 61.430 62.300 0.043 0.000 0.952 138 V CB 1.360 33.248 31.823 0.110 0.000 0.988 138 V HN 0.329 nan 8.190 nan 0.000 0.469 139 D N 3.419 123.913 120.400 0.156 0.000 2.342 139 D HA 0.008 4.629 4.640 -0.031 0.000 0.260 139 D C 1.353 177.796 176.300 0.239 0.000 1.278 139 D CA 0.476 54.584 54.000 0.181 0.000 0.910 139 D CB 1.300 42.202 40.800 0.169 0.000 1.079 139 D HN 0.671 nan 8.370 nan 0.000 0.496 140 S N 3.427 119.296 115.700 0.281 0.000 2.453 140 S HA -0.114 4.337 4.470 -0.031 0.000 0.231 140 S C 1.407 176.187 174.600 0.301 0.000 1.005 140 S CA 0.177 58.591 58.200 0.357 0.000 0.949 140 S CB -0.008 63.448 63.200 0.425 0.000 0.774 140 S HN 0.445 nan 8.310 nan 0.000 0.510 141 N N 2.021 120.842 118.700 0.203 0.000 2.084 141 N HA -0.079 4.642 4.740 -0.031 0.000 0.190 141 N C 1.758 177.342 175.510 0.124 0.000 1.030 141 N CA 1.510 54.653 53.050 0.155 0.000 0.849 141 N CB -0.391 38.158 38.487 0.104 0.000 1.012 141 N HN 0.624 nan 8.380 nan 0.000 0.423 142 E N 0.416 120.682 120.200 0.111 0.000 2.058 142 E HA -0.122 4.210 4.350 -0.031 0.000 0.194 142 E C 2.019 178.622 176.600 0.004 0.000 0.997 142 E CA 0.868 57.295 56.400 0.045 0.000 0.801 142 E CB 0.012 29.814 29.700 0.171 0.000 0.746 142 E HN 0.229 nan 8.360 nan 0.000 0.450 143 M N -0.399 119.246 119.600 0.076 0.000 2.065 143 M HA -0.195 4.266 4.480 -0.031 0.000 0.259 143 M C 2.062 178.272 176.300 -0.149 0.000 1.069 143 M CA 1.708 56.921 55.300 -0.145 0.000 1.110 143 M CB -1.075 31.283 32.600 -0.404 0.000 1.328 143 M HN 0.200 nan 8.290 nan 0.000 0.405 144 Y N -0.123 120.232 120.300 0.092 0.000 2.420 144 Y HA -0.012 4.520 4.550 -0.031 0.000 0.292 144 Y C 2.088 178.017 175.900 0.048 0.000 1.119 144 Y CA 0.900 59.070 58.100 0.116 0.000 1.229 144 Y CB -0.578 37.909 38.460 0.044 0.000 1.026 144 Y HN 0.427 nan 8.280 nan 0.000 0.554 145 N N -0.616 118.145 118.700 0.102 0.000 2.376 145 N HA -0.055 4.667 4.740 -0.031 0.000 0.177 145 N C 1.604 177.079 175.510 -0.058 0.000 1.024 145 N CA 0.836 53.901 53.050 0.025 0.000 0.893 145 N CB 0.213 38.701 38.487 0.003 0.000 0.980 145 N HN 0.229 nan 8.380 nan 0.000 0.439 146 K N -1.003 119.306 120.400 -0.152 0.000 2.757 146 K HA 0.109 4.410 4.320 -0.031 0.000 0.201 146 K C 0.915 177.341 176.600 -0.289 0.000 1.495 146 K CA -0.122 55.991 56.287 -0.289 0.000 1.090 146 K CB -0.050 32.135 32.500 -0.525 0.000 1.796 146 K HN -0.115 nan 8.250 nan 0.000 0.523 147 Y N 0.201 120.442 120.300 -0.099 0.000 2.220 147 Y HA -0.005 4.526 4.550 -0.031 0.000 0.291 147 Y C 1.902 177.685 175.900 -0.194 0.000 1.129 147 Y CA 1.093 59.090 58.100 -0.170 0.000 1.161 147 Y CB -0.380 37.924 38.460 -0.260 0.000 0.997 147 Y HN 0.025 nan 8.280 nan 0.000 0.522 148 F N -0.088 119.818 119.950 -0.072 0.000 2.102 148 F HA -0.108 4.400 4.527 -0.032 0.000 0.298 148 F C -0.421 175.346 175.800 -0.053 0.000 1.105 148 F CA 1.128 59.045 58.000 -0.138 0.000 1.239 148 F CB -2.058 36.730 39.000 -0.354 0.000 0.991 148 F HN 0.056 nan 8.300 nan 0.000 0.474 149 P HA -0.170 nan 4.420 nan 0.000 0.216 149 P C 1.616 178.968 177.300 0.086 0.000 1.153 149 P CA 1.663 64.816 63.100 0.087 0.000 0.848 149 P CB -0.139 31.587 31.700 0.043 0.000 0.787 150 R N 0.007 120.553 120.500 0.075 0.000 2.083 150 R HA -0.166 4.155 4.340 -0.031 0.000 0.237 150 R C 2.072 178.468 176.300 0.159 0.000 1.137 150 R CA 1.935 58.092 56.100 0.096 0.000 0.951 150 R CB -0.934 29.434 30.300 0.113 0.000 0.851 150 R HN 0.058 nan 8.270 nan 0.000 0.434 151 A N 1.246 124.179 122.820 0.188 0.000 1.877 151 A HA -0.187 4.114 4.320 -0.031 0.000 0.216 151 A C 1.874 179.610 177.584 0.253 0.000 1.186 151 A CA 1.689 53.876 52.037 0.250 0.000 0.620 151 A CB -0.688 18.428 19.000 0.193 0.000 0.822 151 A HN 0.449 nan 8.150 nan 0.000 0.443 152 N N -0.455 118.363 118.700 0.196 0.000 2.120 152 N HA -0.108 4.613 4.740 -0.031 0.000 0.188 152 N C 1.759 177.352 175.510 0.137 0.000 1.024 152 N CA 1.918 55.069 53.050 0.167 0.000 0.852 152 N CB -0.582 37.978 38.487 0.121 0.000 1.003 152 N HN 0.505 nan 8.380 nan 0.000 0.424 153 T N 0.117 114.733 114.554 0.104 0.000 2.737 153 T HA -0.053 4.278 4.350 -0.031 0.000 0.265 153 T C 1.919 176.636 174.700 0.028 0.000 1.038 153 T CA 1.362 63.496 62.100 0.057 0.000 1.144 153 T CB -0.635 68.253 68.868 0.033 0.000 0.866 153 T HN 0.364 nan 8.240 nan 0.000 0.434 154 G N 1.245 110.063 108.800 0.030 0.000 2.422 154 G HA2 -0.119 3.822 3.960 -0.031 0.000 0.218 154 G HA3 -0.119 3.822 3.960 -0.031 0.000 0.218 154 G C 1.417 176.301 174.900 -0.027 0.000 1.146 154 G CA 0.431 45.440 45.100 -0.153 0.000 0.769 154 G HN 0.451 nan 8.290 nan 0.000 0.547 155 L N 0.221 121.588 121.223 0.240 0.000 2.376 155 L HA 0.206 4.528 4.340 -0.031 0.000 0.219 155 L C 1.960 178.917 176.870 0.146 0.000 1.133 155 L CA 0.509 55.515 54.840 0.276 0.000 0.816 155 L CB -0.170 42.106 42.059 0.363 0.000 0.933 155 L HN 0.379 nan 8.230 nan 0.000 0.449 156 G N 0.514 109.370 108.800 0.092 0.000 2.212 156 G HA2 -0.223 3.718 3.960 -0.031 0.000 0.255 156 G HA3 -0.223 3.718 3.960 -0.031 0.000 0.255 156 G C 0.070 175.021 174.900 0.085 0.000 1.062 156 G CA -0.043 45.090 45.100 0.056 0.000 0.815 156 G HN 0.065 nan 8.290 nan 0.000 0.497 157 V N 0.774 120.759 119.914 0.119 0.000 2.655 157 V HA 0.467 4.568 4.120 -0.031 0.000 0.300 157 V C 0.720 176.886 176.094 0.121 0.000 1.044 157 V CA 0.791 63.173 62.300 0.137 0.000 1.095 157 V CB 1.003 32.910 31.823 0.140 0.000 0.952 157 V HN 0.951 nan 8.190 nan 0.000 0.485 158 N N 2.880 121.679 118.700 0.164 0.000 2.732 158 N HA 0.457 5.178 4.740 -0.031 0.000 0.259 158 N C -1.408 174.281 175.510 0.299 0.000 1.402 158 N CA -1.053 52.114 53.050 0.194 0.000 0.829 158 N CB 1.759 40.357 38.487 0.186 0.000 1.495 158 N HN 0.465 nan 8.380 nan 0.000 0.511 159 N N 0.222 119.053 118.700 0.217 0.000 2.335 159 N HA 0.392 5.113 4.740 -0.031 0.000 0.304 159 N C -1.049 174.415 175.510 -0.077 0.000 1.135 159 N CA -0.533 52.566 53.050 0.082 0.000 0.817 159 N CB 2.371 40.829 38.487 -0.049 0.000 1.294 159 N HN 0.553 nan 8.380 nan 0.000 0.497 160 I N 0.736 120.967 120.570 -0.564 0.000 2.696 160 I HA -0.048 4.103 4.170 -0.031 0.000 0.284 160 I C 0.354 176.245 176.117 -0.377 0.000 1.129 160 I CA -0.137 60.676 61.300 -0.812 0.000 1.410 160 I CB 0.550 37.877 38.000 -1.121 0.000 1.399 160 I HN 0.419 nan 8.210 nan 0.000 0.579 161 D N 6.262 126.574 120.400 -0.147 0.000 2.382 161 D HA -0.016 4.605 4.640 -0.031 0.000 0.259 161 D C 0.692 176.986 176.300 -0.010 0.000 1.224 161 D CA 0.358 54.336 54.000 -0.037 0.000 0.894 161 D CB 1.184 42.029 40.800 0.074 0.000 1.127 161 D HN 0.573 nan 8.370 nan 0.000 0.487 162 Q N 2.748 122.448 119.800 -0.167 0.000 2.224 162 Q HA -0.109 4.213 4.340 -0.031 0.000 0.203 162 Q C 1.815 177.871 176.000 0.093 0.000 0.970 162 Q CA 1.292 56.986 55.803 -0.183 0.000 0.865 162 Q CB 0.105 28.612 28.738 -0.385 0.000 0.922 162 Q HN 0.653 nan 8.270 nan 0.000 0.445 163 A N 0.096 122.976 122.820 0.099 0.000 1.897 163 A HA -0.175 4.126 4.320 -0.031 0.000 0.215 163 A C 1.689 179.386 177.584 0.188 0.000 1.181 163 A CA 0.931 53.046 52.037 0.130 0.000 0.620 163 A CB -0.864 18.200 19.000 0.107 0.000 0.821 163 A HN 0.619 nan 8.150 nan 0.000 0.443 164 W N -0.179 121.161 121.300 0.068 0.000 2.381 164 W HA -0.178 4.463 4.660 -0.031 0.000 0.301 164 W C 1.816 178.422 176.519 0.145 0.000 1.205 164 W CA 1.742 59.145 57.345 0.098 0.000 1.285 164 W CB -0.522 28.995 29.460 0.095 0.000 1.133 164 W HN 0.370 nan 8.180 nan 0.000 0.521 165 F N 1.886 121.867 119.950 0.053 0.000 2.120 165 F HA -0.278 4.230 4.527 -0.032 0.000 0.300 165 F C 2.202 177.931 175.800 -0.118 0.000 1.095 165 F CA 2.465 60.403 58.000 -0.105 0.000 1.249 165 F CB -0.471 38.511 39.000 -0.031 0.000 0.995 165 F HN -0.174 nan 8.300 nan 0.000 0.480 166 E N 0.103 120.310 120.200 0.011 0.000 2.150 166 E HA -0.143 4.188 4.350 -0.031 0.000 0.193 166 E C 2.410 178.892 176.600 -0.196 0.000 0.985 166 E CA 1.404 57.751 56.400 -0.088 0.000 0.814 166 E CB -0.546 29.199 29.700 0.076 0.000 0.752 166 E HN 0.583 nan 8.360 nan 0.000 0.466 167 S N -0.434 115.147 115.700 -0.199 0.000 2.470 167 S HA 0.018 4.469 4.470 -0.031 0.000 0.222 167 S C 1.362 175.789 174.600 -0.288 0.000 1.024 167 S CA 0.110 58.194 58.200 -0.194 0.000 0.931 167 S CB -0.030 63.109 63.200 -0.101 0.000 0.791 167 S HN 0.042 nan 8.310 nan 0.000 0.513 168 T N 2.586 116.843 114.554 -0.496 0.000 2.907 168 T HA 0.202 4.533 4.350 -0.031 0.000 0.298 168 T C 1.338 175.854 174.700 -0.306 0.000 1.017 168 T CA 0.482 62.300 62.100 -0.470 0.000 1.118 168 T CB 1.212 69.516 68.868 -0.941 0.000 0.948 168 T HN 0.531 nan 8.240 nan 0.000 0.531 169 E N 3.017 123.062 120.200 -0.258 0.000 2.268 169 E HA -0.103 4.228 4.350 -0.031 0.000 0.195 169 E C 1.500 177.881 176.600 -0.365 0.000 0.995 169 E CA 0.887 57.087 56.400 -0.335 0.000 0.836 169 E CB -1.070 28.382 29.700 -0.413 0.000 0.763 169 E HN 0.982 nan 8.360 nan 0.000 0.491 170 W N -0.387 120.789 121.300 -0.205 0.000 2.525 170 W HA 0.133 4.774 4.660 -0.030 0.000 0.259 170 W C 1.091 177.383 176.519 -0.378 0.000 1.253 170 W CA 0.347 57.551 57.345 -0.236 0.000 1.262 170 W CB -0.221 29.125 29.460 -0.190 0.000 1.122 170 W HN 0.290 nan 8.180 nan 0.000 0.607 171 Y N -0.066 120.219 120.300 -0.024 0.000 2.660 171 Y HA 0.188 4.719 4.550 -0.031 0.000 0.254 171 Y C 1.951 177.582 175.900 -0.449 0.000 1.176 171 Y CA -0.585 57.359 58.100 -0.260 0.000 1.195 171 Y CB -0.517 37.649 38.460 -0.490 0.000 1.190 171 Y HN -0.127 nan 8.280 nan 0.000 0.535 172 K N 0.794 121.091 120.400 -0.172 0.000 2.103 172 K HA -0.235 4.066 4.320 -0.031 0.000 0.207 172 K C 1.789 178.320 176.600 -0.114 0.000 1.048 172 K CA 2.253 58.440 56.287 -0.166 0.000 0.930 172 K CB -0.362 32.057 32.500 -0.134 0.000 0.716 172 K HN 0.444 nan 8.250 nan 0.000 0.444 173 F N -0.205 119.690 119.950 -0.093 0.000 2.171 173 F HA -0.015 4.493 4.527 -0.031 0.000 0.300 173 F C 1.927 177.732 175.800 0.008 0.000 1.090 173 F CA 0.836 58.795 58.000 -0.067 0.000 1.293 173 F CB -0.858 38.087 39.000 -0.091 0.000 1.013 173 F HN -0.032 nan 8.300 nan 0.000 0.486 174 A N 1.169 123.404 122.820 -0.975 0.000 1.929 174 A HA -0.027 4.274 4.320 -0.031 0.000 0.216 174 A C 2.375 179.869 177.584 -0.150 0.000 1.176 174 A CA 1.069 52.766 52.037 -0.566 0.000 0.628 174 A CB -0.665 18.091 19.000 -0.406 0.000 0.816 174 A HN 0.442 nan 8.150 nan 0.000 0.444 175 R N -0.774 119.617 120.500 -0.180 0.000 2.081 175 R HA -0.081 4.241 4.340 -0.031 0.000 0.235 175 R C 2.206 178.492 176.300 -0.023 0.000 1.131 175 R CA 1.775 57.829 56.100 -0.078 0.000 0.960 175 R CB -0.789 29.414 30.300 -0.162 0.000 0.856 175 R HN 0.485 nan 8.270 nan 0.000 0.436 176 T N 0.069 114.605 114.554 -0.031 0.000 2.708 176 T HA -0.113 4.219 4.350 -0.031 0.000 0.266 176 T C 1.912 176.647 174.700 0.058 0.000 1.037 176 T CA 1.549 63.661 62.100 0.021 0.000 1.146 176 T CB -0.481 68.398 68.868 0.018 0.000 0.865 176 T HN 0.537 nan 8.240 nan 0.000 0.435 177 G N 1.099 109.933 108.800 0.056 0.000 2.422 177 G HA2 -0.233 3.708 3.960 -0.031 0.000 0.218 177 G HA3 -0.233 3.708 3.960 -0.031 0.000 0.218 177 G C 1.560 176.545 174.900 0.142 0.000 1.146 177 G CA 0.749 45.929 45.100 0.134 0.000 0.769 177 G HN 0.432 nan 8.290 nan 0.000 0.547 178 R N 0.683 121.228 120.500 0.075 0.000 2.066 178 R HA -0.030 4.291 4.340 -0.031 0.000 0.232 178 R C 2.462 178.806 176.300 0.072 0.000 1.131 178 R CA 1.712 57.845 56.100 0.055 0.000 0.955 178 R CB -0.342 29.971 30.300 0.020 0.000 0.851 178 R HN 0.357 nan 8.270 nan 0.000 0.432 179 K N 0.093 120.536 120.400 0.073 0.000 2.009 179 K HA -0.157 4.144 4.320 -0.031 0.000 0.210 179 K C 1.921 178.581 176.600 0.100 0.000 1.049 179 K CA 2.247 58.581 56.287 0.079 0.000 0.929 179 K CB -0.281 32.267 32.500 0.079 0.000 0.714 179 K HN 0.402 nan 8.250 nan 0.000 0.440 180 T N -1.827 112.800 114.554 0.122 0.000 2.951 180 T HA 0.075 4.407 4.350 -0.031 0.000 0.268 180 T C 2.002 176.802 174.700 0.167 0.000 1.073 180 T CA 0.802 62.987 62.100 0.141 0.000 1.134 180 T CB -0.180 68.776 68.868 0.146 0.000 0.884 180 T HN 0.290 nan 8.240 nan 0.000 0.479 181 A N 1.802 124.729 122.820 0.178 0.000 1.873 181 A HA -0.078 4.224 4.320 -0.031 0.000 0.215 181 A C 2.488 180.195 177.584 0.206 0.000 1.186 181 A CA 1.460 53.630 52.037 0.221 0.000 0.616 181 A CB -0.798 18.301 19.000 0.164 0.000 0.823 181 A HN 0.599 nan 8.150 nan 0.000 0.442 182 Q N -0.826 119.042 119.800 0.113 0.000 2.119 182 Q HA -0.110 4.211 4.340 -0.031 0.000 0.201 182 Q C 2.239 178.255 176.000 0.027 0.000 0.972 182 Q CA 1.194 57.029 55.803 0.054 0.000 0.847 182 Q CB -0.143 28.616 28.738 0.036 0.000 0.903 182 Q HN 0.588 nan 8.270 nan 0.000 0.433 183 R N -0.230 120.302 120.500 0.053 0.000 2.193 183 R HA -0.033 4.288 4.340 -0.031 0.000 0.229 183 R C 1.489 177.793 176.300 0.005 0.000 1.110 183 R CA 0.933 57.055 56.100 0.037 0.000 0.988 183 R CB 0.087 30.428 30.300 0.068 0.000 0.871 183 R HN -0.030 nan 8.270 nan 0.000 0.458 184 S N -1.012 114.693 115.700 0.009 0.000 2.572 184 S HA 0.186 4.637 4.470 -0.031 0.000 0.228 184 S C 0.807 175.160 174.600 -0.412 0.000 0.963 184 S CA 0.465 58.609 58.200 -0.094 0.000 0.939 184 S CB 1.287 64.543 63.200 0.094 0.000 0.804 184 S HN 0.637 nan 8.310 nan 0.000 0.480 185 G N 1.116 109.738 108.800 -0.297 0.000 2.159 185 G HA2 -0.246 3.696 3.960 -0.031 0.000 0.256 185 G HA3 -0.246 3.696 3.960 -0.031 0.000 0.256 185 G C -0.085 174.548 174.900 -0.445 0.000 0.977 185 G CA -0.311 44.570 45.100 -0.366 0.000 0.652 185 G HN 0.426 nan 8.290 nan 0.000 0.531 186 F N 1.607 121.517 119.950 -0.067 0.000 2.384 186 F HA 0.564 5.072 4.527 -0.031 0.000 0.338 186 F C 1.237 176.983 175.800 -0.089 0.000 1.103 186 F CA -0.211 57.733 58.000 -0.093 0.000 1.157 186 F CB 1.209 40.136 39.000 -0.121 0.000 1.167 186 F HN -0.068 nan 8.300 nan 0.000 0.529 187 T N 1.486 116.094 114.554 0.089 0.000 2.869 187 T HA 0.432 4.764 4.350 -0.031 0.000 0.295 187 T C 0.205 174.876 174.700 -0.048 0.000 0.987 187 T CA -0.560 61.538 62.100 -0.003 0.000 1.109 187 T CB 0.598 69.446 68.868 -0.033 0.000 0.932 187 T HN 0.705 nan 8.240 nan 0.000 0.518 188 T N -0.546 113.967 114.554 -0.069 0.000 2.932 188 T HA 0.838 5.169 4.350 -0.031 0.000 0.289 188 T C -0.717 173.891 174.700 -0.152 0.000 1.039 188 T CA -1.054 60.973 62.100 -0.122 0.000 1.024 188 T CB 1.864 70.661 68.868 -0.118 0.000 1.090 188 T HN 0.763 nan 8.240 nan 0.000 0.496 189 A N 1.332 124.043 122.820 -0.181 0.000 2.520 189 A HA 0.702 5.004 4.320 -0.031 0.000 0.298 189 A C -0.978 176.491 177.584 -0.191 0.000 1.051 189 A CA -0.958 51.009 52.037 -0.116 0.000 0.690 189 A CB 0.870 19.876 19.000 0.009 0.000 1.281 189 A HN 0.715 nan 8.150 nan 0.000 0.402 190 F N 0.771 120.661 119.950 -0.099 0.000 2.506 190 F HA 0.411 4.919 4.527 -0.032 0.000 0.351 190 F C 0.598 176.373 175.800 -0.043 0.000 1.136 190 F CA 0.487 58.396 58.000 -0.152 0.000 1.298 190 F CB 1.160 40.018 39.000 -0.236 0.000 1.145 190 F HN 0.252 nan 8.300 nan 0.000 0.593 191 V N 4.158 124.170 119.914 0.163 0.000 2.409 191 V HA 0.342 4.444 4.120 -0.031 0.000 0.291 191 V C -2.142 174.039 176.094 0.146 0.000 1.020 191 V CA -2.034 60.343 62.300 0.128 0.000 0.848 191 V CB 1.503 33.397 31.823 0.119 0.000 0.990 191 V HN 0.532 nan 8.190 nan 0.000 0.430 192 P HA 0.242 nan 4.420 nan 0.000 0.272 192 P C -0.588 176.842 177.300 0.218 0.000 1.240 192 P CA -0.224 62.974 63.100 0.164 0.000 0.791 192 P CB 0.610 32.366 31.700 0.093 0.000 0.978 193 N N -0.522 118.364 118.700 0.310 0.000 2.591 193 N HA 0.166 4.888 4.740 -0.031 0.000 0.263 193 N C 0.092 175.717 175.510 0.192 0.000 1.308 193 N CA -0.448 52.765 53.050 0.272 0.000 0.837 193 N CB 2.032 40.724 38.487 0.341 0.000 1.548 193 N HN 0.090 nan 8.380 nan 0.000 0.493 194 V N -0.315 119.719 119.914 0.200 0.000 3.649 194 V HA 0.284 4.385 4.120 -0.031 0.000 0.275 194 V C 0.581 176.669 176.094 -0.009 0.000 1.281 194 V CA 0.204 62.578 62.300 0.123 0.000 1.143 194 V CB -1.195 30.731 31.823 0.172 0.000 0.892 194 V HN 0.551 nan 8.190 nan 0.000 0.441 195 Y N 2.522 122.695 120.300 -0.213 0.000 2.442 195 Y HA 0.362 4.893 4.550 -0.031 0.000 0.330 195 Y C 0.599 176.180 175.900 -0.531 0.000 1.129 195 Y CA -0.610 57.277 58.100 -0.354 0.000 1.365 195 Y CB 0.623 38.840 38.460 -0.405 0.000 1.233 195 Y HN 0.274 nan 8.280 nan 0.000 0.529 196 D N 5.409 125.555 120.400 -0.423 0.000 2.346 196 D HA -0.062 4.559 4.640 -0.031 0.000 0.267 196 D C 0.313 176.611 176.300 -0.004 0.000 1.320 196 D CA 0.413 54.291 54.000 -0.203 0.000 0.951 196 D CB -0.079 40.597 40.800 -0.205 0.000 1.079 196 D HN 0.523 nan 8.370 nan 0.000 0.509 197 F N 1.936 122.006 119.950 0.200 0.000 2.407 197 F HA -0.049 4.460 4.527 -0.030 0.000 0.299 197 F C 2.249 178.028 175.800 -0.035 0.000 1.097 197 F CA 0.456 58.536 58.000 0.134 0.000 1.422 197 F CB 0.017 39.068 39.000 0.086 0.000 1.067 197 F HN 0.386 nan 8.300 nan 0.000 0.539 198 E N -0.815 119.461 120.200 0.126 0.000 2.106 198 E HA -0.237 4.094 4.350 -0.031 0.000 0.192 198 E C 2.072 178.673 176.600 0.001 0.000 0.984 198 E CA 0.992 57.399 56.400 0.011 0.000 0.806 198 E CB -0.786 28.929 29.700 0.025 0.000 0.750 198 E HN 0.511 nan 8.360 nan 0.000 0.458 199 Y N 0.888 121.162 120.300 -0.043 0.000 2.224 199 Y HA -0.163 4.368 4.550 -0.031 0.000 0.289 199 Y C 2.459 178.358 175.900 -0.000 0.000 1.146 199 Y CA 1.779 59.854 58.100 -0.041 0.000 1.182 199 Y CB -0.149 38.256 38.460 -0.092 0.000 0.983 199 Y HN -0.024 nan 8.280 nan 0.000 0.524 200 M N 0.046 119.763 119.600 0.194 0.000 2.117 200 M HA -0.264 4.198 4.480 -0.031 0.000 0.262 200 M C 1.988 178.166 176.300 -0.204 0.000 1.065 200 M CA 1.911 57.279 55.300 0.113 0.000 1.114 200 M CB -0.132 32.638 32.600 0.284 0.000 1.361 200 M HN 0.174 nan 8.290 nan 0.000 0.408 201 K N -0.402 119.721 120.400 -0.461 0.000 2.063 201 K HA -0.166 4.135 4.320 -0.031 0.000 0.208 201 K C 2.032 178.507 176.600 -0.208 0.000 1.048 201 K CA 1.795 57.740 56.287 -0.569 0.000 0.928 201 K CB -0.092 32.033 32.500 -0.625 0.000 0.713 201 K HN 0.189 nan 8.250 nan 0.000 0.442 202 K N 0.789 121.047 120.400 -0.236 0.000 2.155 202 K HA -0.081 4.220 4.320 -0.031 0.000 0.203 202 K C 1.873 178.338 176.600 -0.225 0.000 1.052 202 K CA 1.222 57.378 56.287 -0.218 0.000 0.948 202 K CB -0.205 32.123 32.500 -0.287 0.000 0.728 202 K HN 0.380 nan 8.250 nan 0.000 0.448 203 E N 0.250 120.275 120.200 -0.291 0.000 2.051 203 E HA -0.126 4.205 4.350 -0.031 0.000 0.192 203 E C 2.271 178.809 176.600 -0.103 0.000 0.991 203 E CA 1.183 57.452 56.400 -0.218 0.000 0.799 203 E CB -0.288 29.296 29.700 -0.193 0.000 0.748 203 E HN 0.457 nan 8.360 nan 0.000 0.449 204 A N 1.283 124.084 122.820 -0.030 0.000 1.972 204 A HA -0.075 4.226 4.320 -0.031 0.000 0.219 204 A C 2.277 179.987 177.584 0.210 0.000 1.169 204 A CA 1.556 53.695 52.037 0.170 0.000 0.635 204 A CB -0.423 18.870 19.000 0.488 0.000 0.810 204 A HN 0.276 nan 8.150 nan 0.000 0.446 205 A N -1.712 121.180 122.820 0.120 0.000 2.206 205 A HA 0.396 4.697 4.320 -0.031 0.000 0.211 205 A C 1.793 179.415 177.584 0.063 0.000 1.158 205 A CA 1.200 53.296 52.037 0.099 0.000 0.761 205 A CB -0.994 18.040 19.000 0.056 0.000 0.801 205 A HN 1.899 nan 8.150 nan 0.000 0.473 206 G N -0.998 107.827 108.800 0.042 0.000 2.160 206 G HA2 -0.312 3.629 3.960 -0.031 0.000 0.251 206 G HA3 -0.312 3.629 3.960 -0.031 0.000 0.251 206 G C 0.546 175.446 174.900 0.000 0.000 1.008 206 G CA 0.674 45.793 45.100 0.031 0.000 0.724 206 G HN 0.599 nan 8.290 nan 0.000 0.514 207 Q N -1.214 118.564 119.800 -0.037 0.000 2.396 207 Q HA 0.400 4.721 4.340 -0.031 0.000 0.209 207 Q C 1.139 177.097 176.000 -0.070 0.000 0.906 207 Q CA 1.085 56.861 55.803 -0.045 0.000 0.927 207 Q CB 1.029 29.736 28.738 -0.051 0.000 1.069 207 Q HN 1.038 nan 8.270 nan 0.000 0.523 208 V N -3.664 116.175 119.914 -0.125 0.000 3.130 208 V HA 0.479 4.580 4.120 -0.031 0.000 0.310 208 V C -0.121 175.939 176.094 -0.055 0.000 1.158 208 V CA -1.176 61.048 62.300 -0.126 0.000 1.029 208 V CB 1.679 33.277 31.823 -0.375 0.000 1.057 208 V HN -0.163 nan 8.190 nan 0.000 0.436 209 T N 2.655 117.250 114.554 0.068 0.000 2.871 209 T HA 0.162 4.493 4.350 -0.031 0.000 0.296 209 T C 0.172 174.962 174.700 0.150 0.000 0.998 209 T CA 0.232 62.400 62.100 0.113 0.000 1.162 209 T CB -0.192 68.764 68.868 0.147 0.000 0.947 209 T HN 0.707 nan 8.240 nan 0.000 0.536 210 K N 2.246 122.701 120.400 0.091 0.000 2.298 210 K HA 0.304 4.605 4.320 -0.031 0.000 0.280 210 K C 0.985 177.668 176.600 0.138 0.000 1.032 210 K CA -0.360 55.975 56.287 0.080 0.000 0.958 210 K CB 0.969 33.468 32.500 -0.001 0.000 0.978 210 K HN 0.547 nan 8.250 nan 0.000 0.472 211 S N 1.334 117.146 115.700 0.186 0.000 3.829 211 S HA 0.088 4.539 4.470 -0.031 0.000 0.201 211 S C 1.762 176.447 174.600 0.143 0.000 1.005 211 S CA 0.394 58.706 58.200 0.187 0.000 0.935 211 S CB -0.345 62.994 63.200 0.230 0.000 1.181 211 S HN 0.759 nan 8.310 nan 0.000 0.622 212 G N 1.812 110.735 108.800 0.205 0.000 2.448 212 G HA2 0.006 3.947 3.960 -0.031 0.000 0.219 212 G HA3 0.006 3.947 3.960 -0.031 0.000 0.219 212 G C 0.980 175.796 174.900 -0.139 0.000 1.127 212 G CA 0.700 45.765 45.100 -0.058 0.000 0.766 212 G HN 0.512 nan 8.290 nan 0.000 0.552 213 L N 0.614 121.714 121.223 -0.206 0.000 2.741 213 L HA 0.327 4.648 4.340 -0.031 0.000 0.237 213 L C 1.605 178.310 176.870 -0.276 0.000 1.178 213 L CA 0.209 54.717 54.840 -0.553 0.000 0.973 213 L CB 0.567 41.974 42.059 -1.085 0.000 1.255 213 L HN 0.238 nan 8.230 nan 0.000 0.498 214 G N -1.153 107.614 108.800 -0.054 0.000 4.250 214 G HA2 0.385 4.326 3.960 -0.031 0.000 0.295 214 G HA3 0.385 4.326 3.960 -0.031 0.000 0.295 214 G C 0.999 175.950 174.900 0.086 0.000 1.081 214 G CA 0.226 45.354 45.100 0.046 0.000 0.854 214 G HN 0.277 nan 8.290 nan 0.000 0.524 215 G N 0.112 108.963 108.800 0.085 0.000 2.160 215 G HA2 -0.240 3.702 3.960 -0.031 0.000 0.251 215 G HA3 -0.240 3.702 3.960 -0.031 0.000 0.251 215 G C -0.069 174.892 174.900 0.102 0.000 1.008 215 G CA 0.307 45.474 45.100 0.112 0.000 0.724 215 G HN 0.563 nan 8.290 nan 0.000 0.514 216 E N -1.198 119.045 120.200 0.071 0.000 2.187 216 E HA 0.683 5.014 4.350 -0.031 0.000 0.268 216 E C 0.328 176.928 176.600 0.000 0.000 0.896 216 E CA -0.230 56.200 56.400 0.049 0.000 0.766 216 E CB 2.637 32.381 29.700 0.073 0.000 1.142 216 E HN 0.448 nan 8.360 nan 0.000 0.408 217 V N 3.461 123.333 119.914 -0.069 0.000 4.496 217 V HA 0.017 4.118 4.120 -0.031 0.000 0.146 217 V C 0.769 176.728 176.094 -0.225 0.000 1.365 217 V CA 0.096 62.327 62.300 -0.114 0.000 1.001 217 V CB -0.203 31.584 31.823 -0.060 0.000 1.083 217 V HN 0.754 nan 8.190 nan 0.000 0.624 218 I N 0.297 120.672 120.570 -0.325 0.000 2.830 218 I HA -0.063 4.088 4.170 -0.031 0.000 0.263 218 I C 0.973 176.793 176.117 -0.494 0.000 1.230 218 I CA 1.492 62.509 61.300 -0.472 0.000 1.480 218 I CB 0.215 37.854 38.000 -0.602 0.000 1.095 218 I HN 0.599 nan 8.210 nan 0.000 0.455 219 Y N 0.747 120.950 120.300 -0.162 0.000 2.681 219 Y HA 0.533 5.066 4.550 -0.030 0.000 0.267 219 Y C 0.768 176.449 175.900 -0.365 0.000 1.166 219 Y CA -0.267 57.726 58.100 -0.178 0.000 1.209 219 Y CB -0.088 38.336 38.460 -0.060 0.000 1.161 219 Y HN 0.107 nan 8.280 nan 0.000 0.534 220 G N 0.696 109.206 108.800 -0.482 0.000 2.570 220 G HA2 -0.139 3.802 3.960 -0.031 0.000 0.686 220 G HA3 -0.139 3.802 3.960 -0.031 0.000 0.686 220 G C -1.266 173.206 174.900 -0.713 0.000 1.257 220 G CA -1.256 43.136 45.100 -1.181 0.000 0.846 220 G HN 0.241 nan 8.290 nan 0.000 0.627 221 N N 0.547 118.827 118.700 -0.700 0.000 2.399 221 N HA 0.412 5.134 4.740 -0.031 0.000 0.280 221 N C 0.924 176.489 175.510 0.091 0.000 1.008 221 N CA -1.000 51.957 53.050 -0.155 0.000 0.894 221 N CB 1.328 39.777 38.487 -0.063 0.000 1.273 221 N HN 0.457 nan 8.380 nan 0.000 0.486 222 N N 0.897 119.739 118.700 0.236 0.000 2.459 222 N HA 0.026 4.747 4.740 -0.031 0.000 0.181 222 N C -0.279 175.286 175.510 0.091 0.000 1.046 222 N CA 0.481 53.691 53.050 0.267 0.000 0.904 222 N CB 0.262 38.883 38.487 0.223 0.000 0.964 222 N HN 0.563 nan 8.380 nan 0.000 0.444 223 A N -2.431 120.379 122.820 -0.017 0.000 2.599 223 A HA 0.600 4.901 4.320 -0.031 0.000 0.290 223 A C 0.894 178.171 177.584 -0.512 0.000 1.101 223 A CA 0.045 51.919 52.037 -0.271 0.000 0.674 223 A CB 0.744 19.597 19.000 -0.245 0.000 1.277 223 A HN 0.154 nan 8.150 nan 0.000 0.419 224 G N 0.037 108.241 108.800 -0.994 0.000 2.779 224 G HA2 -0.285 3.656 3.960 -0.031 0.000 0.230 224 G HA3 -0.285 3.656 3.960 -0.031 0.000 0.230 224 G C 0.608 174.734 174.900 -1.290 0.000 1.243 224 G CA 1.088 45.369 45.100 -1.365 0.000 0.769 224 G HN 1.082 nan 8.290 nan 0.000 0.516 225 K N 1.896 121.793 120.400 -0.838 0.000 2.349 225 K HA 0.389 4.690 4.320 -0.031 0.000 0.288 225 K C 0.148 176.593 176.600 -0.257 0.000 1.058 225 K CA -0.286 55.764 56.287 -0.394 0.000 0.953 225 K CB 0.202 32.657 32.500 -0.075 0.000 0.997 225 K HN 0.250 nan 8.250 nan 0.000 0.477 226 K N 3.380 123.664 120.400 -0.192 0.000 2.111 226 K HA 0.046 4.347 4.320 -0.031 0.000 0.249 226 K C -0.103 176.447 176.600 -0.084 0.000 1.157 226 K CA -0.271 55.941 56.287 -0.125 0.000 1.048 226 K CB 0.165 32.609 32.500 -0.094 0.000 1.498 226 K HN 0.637 nan 8.250 nan 0.000 0.344 227 S N 0.939 116.582 115.700 -0.094 0.000 2.608 227 S HA 0.118 4.569 4.470 -0.031 0.000 0.261 227 S C 1.438 175.972 174.600 -0.110 0.000 1.314 227 S CA -0.714 57.419 58.200 -0.112 0.000 0.992 227 S CB 0.709 63.856 63.200 -0.088 0.000 0.935 227 S HN 0.445 nan 8.310 nan 0.000 0.564 228 L N 0.899 122.012 121.223 -0.183 0.000 2.191 228 L HA -0.133 4.188 4.340 -0.031 0.000 0.212 228 L C 2.362 179.195 176.870 -0.063 0.000 1.103 228 L CA 1.477 56.224 54.840 -0.156 0.000 0.769 228 L CB -0.795 41.071 42.059 -0.321 0.000 0.908 228 L HN 0.825 nan 8.230 nan 0.000 0.438 229 D N 0.233 120.605 120.400 -0.046 0.000 2.263 229 D HA -0.212 4.409 4.640 -0.031 0.000 0.208 229 D C 1.541 177.833 176.300 -0.014 0.000 0.971 229 D CA 1.097 55.091 54.000 -0.009 0.000 0.867 229 D CB -0.143 40.677 40.800 0.033 0.000 0.929 229 D HN 0.377 nan 8.370 nan 0.000 0.492 230 K N -0.035 120.349 120.400 -0.027 0.000 2.356 230 K HA 0.057 4.358 4.320 -0.031 0.000 0.195 230 K C 1.742 178.314 176.600 -0.045 0.000 1.037 230 K CA 0.960 57.224 56.287 -0.039 0.000 1.014 230 K CB 0.634 33.100 32.500 -0.057 0.000 0.815 230 K HN 0.351 nan 8.250 nan 0.000 0.507 231 T N -2.403 112.132 114.554 -0.032 0.000 3.066 231 T HA 0.031 4.363 4.350 -0.031 0.000 0.176 231 T C 1.645 176.312 174.700 -0.054 0.000 0.826 231 T CA -0.229 61.842 62.100 -0.048 0.000 1.280 231 T CB -0.843 68.018 68.868 -0.012 0.000 2.214 231 T HN -0.073 nan 8.240 nan 0.000 0.399 232 Y N 1.962 122.220 120.300 -0.069 0.000 2.114 232 Y HA 0.032 4.562 4.550 -0.033 0.000 0.282 232 Y C 2.544 178.400 175.900 -0.073 0.000 1.165 232 Y CA 1.562 59.621 58.100 -0.068 0.000 1.148 232 Y CB -0.673 37.740 38.460 -0.079 0.000 0.972 232 Y HN 0.200 nan 8.280 nan 0.000 0.504 233 L N -1.417 119.851 121.223 0.076 0.000 2.156 233 L HA -0.154 4.168 4.340 -0.031 0.000 0.208 233 L C 2.606 179.470 176.870 -0.009 0.000 1.095 233 L CA 0.813 55.662 54.840 0.015 0.000 0.770 233 L CB -0.734 41.319 42.059 -0.011 0.000 0.914 233 L HN 0.196 nan 8.230 nan 0.000 0.439 234 A N -0.613 122.196 122.820 -0.018 0.000 1.930 234 A HA -0.180 4.122 4.320 -0.031 0.000 0.217 234 A C 2.273 179.832 177.584 -0.041 0.000 1.175 234 A CA 1.117 53.135 52.037 -0.031 0.000 0.627 234 A CB -0.255 18.722 19.000 -0.038 0.000 0.815 234 A HN 0.341 nan 8.150 nan 0.000 0.443 235 Q N -0.429 119.338 119.800 -0.055 0.000 2.119 235 Q HA -0.040 4.281 4.340 -0.031 0.000 0.201 235 Q C 2.413 178.384 176.000 -0.048 0.000 0.972 235 Q CA 1.535 57.297 55.803 -0.069 0.000 0.847 235 Q CB -0.758 27.908 28.738 -0.119 0.000 0.903 235 Q HN 0.642 nan 8.270 nan 0.000 0.433 236 A N 1.129 123.931 122.820 -0.030 0.000 1.902 236 A HA -0.054 4.247 4.320 -0.031 0.000 0.217 236 A C 2.311 179.876 177.584 -0.032 0.000 1.181 236 A CA 1.848 53.869 52.037 -0.026 0.000 0.623 236 A CB -0.651 18.340 19.000 -0.016 0.000 0.818 236 A HN 0.348 nan 8.150 nan 0.000 0.443 237 A N -0.251 122.551 122.820 -0.030 0.000 2.015 237 A HA 0.218 4.519 4.320 -0.031 0.000 0.219 237 A C 2.367 179.933 177.584 -0.031 0.000 1.163 237 A CA 1.733 53.752 52.037 -0.030 0.000 0.646 237 A CB -0.811 18.172 19.000 -0.028 0.000 0.806 237 A HN 1.058 nan 8.150 nan 0.000 0.448 238 A N -0.094 122.706 122.820 -0.033 0.000 2.070 238 A HA -0.056 4.245 4.320 -0.031 0.000 0.220 238 A C 2.284 179.850 177.584 -0.031 0.000 1.159 238 A CA 2.118 54.135 52.037 -0.033 0.000 0.656 238 A CB -1.200 17.777 19.000 -0.037 0.000 0.800 238 A HN 0.768 nan 8.150 nan 0.000 0.453 239 T N -4.077 110.458 114.554 -0.032 0.000 3.035 239 T HA 0.284 4.616 4.350 -0.031 0.000 0.268 239 T C 1.596 176.280 174.700 -0.027 0.000 1.109 239 T CA 1.250 63.332 62.100 -0.030 0.000 1.119 239 T CB -0.407 68.442 68.868 -0.032 0.000 0.900 239 T HN 1.672 nan 8.240 nan 0.000 0.503 240 G N 1.538 110.322 108.800 -0.027 0.000 2.162 240 G HA2 -0.254 3.687 3.960 -0.031 0.000 0.260 240 G HA3 -0.254 3.687 3.960 -0.031 0.000 0.260 240 G C 0.698 175.582 174.900 -0.026 0.000 0.976 240 G CA 0.423 45.508 45.100 -0.025 0.000 0.655 240 G HN 0.566 nan 8.290 nan 0.000 0.533 241 K N -0.922 119.461 120.400 -0.029 0.000 2.387 241 K HA 0.367 4.668 4.320 -0.031 0.000 0.203 241 K C 0.250 176.829 176.600 -0.035 0.000 1.030 241 K CA -0.335 55.934 56.287 -0.030 0.000 1.099 241 K CB 0.927 33.409 32.500 -0.031 0.000 0.863 241 K HN 0.362 nan 8.250 nan 0.000 0.529 242 L N 1.046 122.247 121.223 -0.036 0.000 2.317 242 L HA 0.340 4.661 4.340 -0.031 0.000 0.281 242 L C -0.842 176.005 176.870 -0.039 0.000 1.024 242 L CA 0.198 55.014 54.840 -0.041 0.000 0.810 242 L CB 1.870 43.904 42.059 -0.041 0.000 1.240 242 L HN -0.126 nan 8.230 nan 0.000 0.427 243 T N 6.161 120.689 114.554 -0.043 0.000 2.824 243 T HA 0.600 4.931 4.350 -0.031 0.000 0.282 243 T C -0.385 174.283 174.700 -0.054 0.000 0.993 243 T CA -0.177 61.895 62.100 -0.046 0.000 0.967 243 T CB 0.965 69.804 68.868 -0.048 0.000 0.960 243 T HN 0.405 nan 8.240 nan 0.000 0.441 244 I N 2.724 123.262 120.570 -0.053 0.000 2.362 244 I HA 0.327 4.478 4.170 -0.031 0.000 0.289 244 I C 0.084 176.158 176.117 -0.070 0.000 0.994 244 I CA -0.627 60.640 61.300 -0.055 0.000 1.158 244 I CB 1.762 39.739 38.000 -0.039 0.000 1.315 244 I HN 0.485 nan 8.210 nan 0.000 0.451 245 T N 4.322 118.816 114.554 -0.100 0.000 2.756 245 T HA 0.373 4.704 4.350 -0.031 0.000 0.290 245 T C 0.260 174.909 174.700 -0.086 0.000 0.985 245 T CA -0.553 61.452 62.100 -0.158 0.000 0.955 245 T CB 1.020 69.693 68.868 -0.326 0.000 0.930 245 T HN 0.715 nan 8.240 nan 0.000 0.451 246 T N 0.585 115.135 114.554 -0.006 0.000 2.936 246 T HA 0.619 4.950 4.350 -0.031 0.000 0.282 246 T C 0.657 175.483 174.700 0.210 0.000 1.003 246 T CA -1.072 61.071 62.100 0.072 0.000 1.005 246 T CB 0.454 69.339 68.868 0.028 0.000 1.097 246 T HN 0.600 nan 8.240 nan 0.000 0.532 247 L N -0.289 121.036 121.223 0.171 0.000 3.843 247 L HA -0.167 4.154 4.340 -0.031 0.000 0.411 247 L C -0.832 176.125 176.870 0.145 0.000 1.205 247 L CA 0.480 55.412 54.840 0.154 0.000 0.945 247 L CB -2.283 39.813 42.059 0.060 0.000 1.929 247 L HN 0.799 nan 8.230 nan 0.000 0.934 248 H N -0.418 118.677 119.070 0.042 0.000 2.727 248 H HA 0.478 5.014 4.556 -0.034 0.000 0.330 248 H C 0.144 175.494 175.328 0.037 0.000 0.986 248 H CA -0.540 55.526 56.048 0.031 0.000 1.251 248 H CB 1.272 31.040 29.762 0.009 0.000 1.493 248 H HN 0.096 nan 8.280 nan 0.000 0.515 249 R N 3.928 124.498 120.500 0.117 0.000 2.207 249 R HA 0.352 4.673 4.340 -0.031 0.000 0.334 249 R C -1.003 175.341 176.300 0.073 0.000 1.013 249 R CA -0.639 55.516 56.100 0.092 0.000 0.858 249 R CB 0.515 30.873 30.300 0.098 0.000 1.094 249 R HN 0.383 nan 8.270 nan 0.000 0.457 250 V N 4.745 124.694 119.914 0.057 0.000 2.572 250 V HA 0.032 4.133 4.120 -0.031 0.000 0.291 250 V C 1.345 177.465 176.094 0.043 0.000 1.039 250 V CA 0.498 62.822 62.300 0.039 0.000 1.055 250 V CB 1.309 33.139 31.823 0.011 0.000 0.969 250 V HN 1.028 nan 8.190 nan 0.000 0.482 251 T N 0.915 115.488 114.554 0.031 0.000 2.958 251 T HA 0.295 4.627 4.350 -0.031 0.000 0.256 251 T C 0.279 174.985 174.700 0.010 0.000 0.983 251 T CA -0.185 61.934 62.100 0.031 0.000 0.924 251 T CB 0.320 69.203 68.868 0.026 0.000 1.136 251 T HN 0.508 nan 8.240 nan 0.000 0.506 252 K N 0.664 121.056 120.400 -0.013 0.000 2.557 252 K HA 0.606 4.907 4.320 -0.031 0.000 0.257 252 K C -2.346 174.228 176.600 -0.044 0.000 0.933 252 K CA -0.706 55.543 56.287 -0.064 0.000 0.820 252 K CB 2.726 35.131 32.500 -0.158 0.000 1.330 252 K HN 0.003 nan 8.250 nan 0.000 0.432 253 V N 2.195 122.093 119.914 -0.027 0.000 2.577 253 V HA 0.862 4.963 4.120 -0.031 0.000 0.303 253 V C -0.969 175.127 176.094 0.004 0.000 1.042 253 V CA -0.568 61.742 62.300 0.016 0.000 0.872 253 V CB 1.327 33.211 31.823 0.101 0.000 0.998 253 V HN 0.934 nan 8.190 nan 0.000 0.423 254 A N 6.163 129.010 122.820 0.043 0.000 2.587 254 A HA 0.994 5.296 4.320 -0.031 0.000 0.293 254 A C -3.229 174.432 177.584 0.128 0.000 1.087 254 A CA -1.792 50.280 52.037 0.059 0.000 0.692 254 A CB 2.228 21.224 19.000 -0.006 0.000 1.291 254 A HN 0.571 nan 8.150 nan 0.000 0.407 255 P HA 0.365 nan 4.420 nan 0.000 0.268 255 P C -0.073 177.163 177.300 -0.108 0.000 1.204 255 P CA 0.403 63.443 63.100 -0.100 0.000 0.768 255 P CB 0.858 32.555 31.700 -0.005 0.000 0.842 256 A N 3.076 125.778 122.820 -0.197 0.000 2.246 256 A HA 0.558 4.860 4.320 -0.031 0.000 0.291 256 A C 0.188 177.715 177.584 -0.095 0.000 1.103 256 A CA -0.247 51.724 52.037 -0.111 0.000 0.844 256 A CB -0.264 18.673 19.000 -0.105 0.000 1.136 256 A HN 0.572 nan 8.150 nan 0.000 0.500 257 T N -1.527 112.992 114.554 -0.059 0.000 2.851 257 T HA 0.486 4.818 4.350 -0.031 0.000 0.298 257 T C 1.200 175.869 174.700 -0.053 0.000 0.977 257 T CA 0.404 62.477 62.100 -0.045 0.000 1.126 257 T CB 0.872 69.723 68.868 -0.027 0.000 0.916 257 T HN 2.398 nan 8.240 nan 0.000 0.529 258 G N 2.692 111.462 108.800 -0.050 0.000 2.900 258 G HA2 -0.174 3.767 3.960 -0.031 0.000 0.223 258 G HA3 -0.174 3.767 3.960 -0.031 0.000 0.223 258 G C 0.312 175.174 174.900 -0.065 0.000 1.293 258 G CA 0.498 45.570 45.100 -0.046 0.000 0.792 258 G HN 2.328 nan 8.290 nan 0.000 0.527 259 S N -1.644 113.999 115.700 -0.095 0.000 2.633 259 S HA 0.692 5.143 4.470 -0.031 0.000 0.271 259 S C 0.761 175.248 174.600 -0.189 0.000 1.112 259 S CA 0.714 58.836 58.200 -0.130 0.000 0.828 259 S CB 1.226 64.384 63.200 -0.071 0.000 1.086 259 S HN 2.824 nan 8.310 nan 0.000 0.461 260 G N 0.312 108.945 108.800 -0.278 0.000 2.693 260 G HA2 0.057 3.998 3.960 -0.031 0.000 0.226 260 G HA3 0.057 3.998 3.960 -0.031 0.000 0.226 260 G C -1.409 173.083 174.900 -0.681 0.000 1.354 260 G CA -0.066 44.856 45.100 -0.297 0.000 0.873 260 G HN 1.540 nan 8.290 nan 0.000 0.562 261 Y N -0.125 120.170 120.300 -0.009 0.000 2.442 261 Y HA 0.605 5.136 4.550 -0.032 0.000 0.344 261 Y C 0.597 176.478 175.900 -0.032 0.000 0.976 261 Y CA -0.406 57.680 58.100 -0.024 0.000 1.040 261 Y CB 2.446 40.883 38.460 -0.038 0.000 1.228 261 Y HN 0.623 nan 8.280 nan 0.000 0.451 262 S N 2.346 118.086 115.700 0.066 0.000 2.499 262 S HA 0.459 4.910 4.470 -0.031 0.000 0.275 262 S C -0.477 174.140 174.600 0.028 0.000 1.257 262 S CA -0.666 57.550 58.200 0.026 0.000 1.050 262 S CB 0.516 63.711 63.200 -0.008 0.000 0.937 262 S HN 0.362 nan 8.310 nan 0.000 0.490 263 V N 4.227 124.149 119.914 0.013 0.000 2.350 263 V HA 0.328 4.429 4.120 -0.031 0.000 0.285 263 V C 0.171 176.261 176.094 -0.007 0.000 1.014 263 V CA -0.665 61.632 62.300 -0.006 0.000 0.831 263 V CB 1.463 33.274 31.823 -0.020 0.000 1.000 263 V HN 0.867 nan 8.190 nan 0.000 0.433 264 T N 7.567 122.111 114.554 -0.017 0.000 2.799 264 T HA 0.682 5.013 4.350 -0.031 0.000 0.286 264 T C -0.135 174.572 174.700 0.012 0.000 0.973 264 T CA -0.309 61.785 62.100 -0.009 0.000 1.035 264 T CB 0.799 69.646 68.868 -0.034 0.000 0.932 264 T HN 0.733 nan 8.240 nan 0.000 0.469 265 M N 1.161 120.782 119.600 0.035 0.000 2.501 265 M HA 0.645 5.107 4.480 -0.031 0.000 0.293 265 M C -1.230 175.090 176.300 0.033 0.000 1.192 265 M CA -0.939 54.397 55.300 0.059 0.000 0.886 265 M CB 2.440 35.115 32.600 0.126 0.000 1.710 265 M HN 0.287 nan 8.290 nan 0.000 0.457 266 E N 2.298 122.503 120.200 0.009 0.000 2.134 266 E HA 0.243 4.574 4.350 -0.031 0.000 0.278 266 E C -1.157 175.354 176.600 -0.148 0.000 0.959 266 E CA -0.448 55.926 56.400 -0.044 0.000 0.783 266 E CB 2.051 31.743 29.700 -0.014 0.000 1.095 266 E HN 0.595 nan 8.360 nan 0.000 0.399 267 Q N 4.374 124.004 119.800 -0.283 0.000 2.286 267 Q HA 0.327 4.648 4.340 -0.031 0.000 0.257 267 Q C -0.643 175.215 176.000 -0.237 0.000 0.941 267 Q CA -0.334 55.163 55.803 -0.510 0.000 0.912 267 Q CB 0.541 28.929 28.738 -0.584 0.000 1.192 267 Q HN 0.577 nan 8.270 nan 0.000 0.410 268 I N 0.298 120.758 120.570 -0.182 0.000 2.693 268 I HA 0.554 4.705 4.170 -0.031 0.000 0.303 268 I C -0.559 175.495 176.117 -0.105 0.000 1.025 268 I CA -1.255 59.981 61.300 -0.107 0.000 1.086 268 I CB 1.714 39.677 38.000 -0.062 0.000 1.268 268 I HN 0.585 nan 8.210 nan 0.000 0.440 269 D N 2.331 122.670 120.400 -0.100 0.000 2.478 269 D HA 0.134 4.755 4.640 -0.031 0.000 0.269 269 D C 0.399 176.616 176.300 -0.138 0.000 1.232 269 D CA -0.373 53.569 54.000 -0.096 0.000 1.059 269 D CB 0.495 41.251 40.800 -0.074 0.000 1.104 269 D HN 0.681 nan 8.370 nan 0.000 0.566 270 E N -1.443 118.675 120.200 -0.137 0.000 2.478 270 E HA -0.114 4.217 4.350 -0.031 0.000 0.198 270 E C 0.786 177.238 176.600 -0.247 0.000 1.046 270 E CA 0.557 56.816 56.400 -0.234 0.000 0.870 270 E CB 0.034 29.646 29.700 -0.146 0.000 0.818 270 E HN 0.319 nan 8.360 nan 0.000 0.527 271 Q N -0.976 118.735 119.800 -0.148 0.000 2.247 271 Q HA 0.166 4.487 4.340 -0.031 0.000 0.204 271 Q C 0.949 176.839 176.000 -0.184 0.000 0.872 271 Q CA 0.508 56.237 55.803 -0.124 0.000 0.951 271 Q CB 1.184 29.888 28.738 -0.058 0.000 1.099 271 Q HN 0.324 nan 8.270 nan 0.000 0.501 272 G N 0.302 108.964 108.800 -0.231 0.000 2.179 272 G HA2 -0.255 3.686 3.960 -0.031 0.000 0.260 272 G HA3 -0.255 3.686 3.960 -0.031 0.000 0.260 272 G C -0.122 174.701 174.900 -0.128 0.000 0.977 272 G CA -0.146 44.817 45.100 -0.229 0.000 0.641 272 G HN 0.296 nan 8.290 nan 0.000 0.533 273 N N 0.499 119.138 118.700 -0.102 0.000 2.497 273 N HA 0.327 5.049 4.740 -0.031 0.000 0.271 273 N C 0.561 176.032 175.510 -0.065 0.000 1.142 273 N CA -0.042 52.965 53.050 -0.070 0.000 0.965 273 N CB 1.765 40.217 38.487 -0.059 0.000 1.077 273 N HN 0.089 nan 8.380 nan 0.000 0.462 274 V N 2.893 122.777 119.914 -0.050 0.000 2.450 274 V HA -0.030 4.072 4.120 -0.031 0.000 0.281 274 V C 1.671 177.733 176.094 -0.053 0.000 1.019 274 V CA -0.027 62.242 62.300 -0.051 0.000 1.062 274 V CB 0.649 32.452 31.823 -0.034 0.000 0.979 274 V HN 0.584 nan 8.190 nan 0.000 0.477 275 V N 2.048 121.921 119.914 -0.069 0.000 3.565 275 V HA 0.759 4.860 4.120 -0.031 0.000 0.260 275 V C 0.626 176.688 176.094 -0.053 0.000 1.231 275 V CA 0.737 63.002 62.300 -0.058 0.000 1.100 275 V CB -0.075 31.711 31.823 -0.061 0.000 0.807 275 V HN 0.974 nan 8.190 nan 0.000 0.454 276 A N 0.393 123.173 122.820 -0.067 0.000 2.586 276 A HA 0.737 5.038 4.320 -0.031 0.000 0.291 276 A C -0.352 177.201 177.584 -0.053 0.000 1.062 276 A CA 0.149 52.157 52.037 -0.049 0.000 0.666 276 A CB 1.113 20.089 19.000 -0.040 0.000 1.281 276 A HN 0.787 nan 8.150 nan 0.000 0.421 277 T N -0.603 113.936 114.554 -0.025 0.000 2.876 277 T HA 0.819 5.150 4.350 -0.031 0.000 0.289 277 T C -0.727 173.977 174.700 0.007 0.000 1.014 277 T CA -0.650 61.442 62.100 -0.013 0.000 0.986 277 T CB 1.483 70.347 68.868 -0.008 0.000 1.021 277 T HN 0.710 nan 8.240 nan 0.000 0.458 278 K N 1.397 121.813 120.400 0.028 0.000 2.435 278 K HA 0.753 5.054 4.320 -0.031 0.000 0.251 278 K C -1.489 175.129 176.600 0.030 0.000 0.954 278 K CA -1.093 55.218 56.287 0.040 0.000 0.820 278 K CB 2.887 35.435 32.500 0.082 0.000 1.292 278 K HN 0.469 nan 8.250 nan 0.000 0.436 279 V N 2.005 121.930 119.914 0.018 0.000 2.531 279 V HA 0.430 4.531 4.120 -0.031 0.000 0.301 279 V C -0.552 175.547 176.094 0.008 0.000 1.034 279 V CA -0.899 61.406 62.300 0.008 0.000 0.865 279 V CB 1.532 33.353 31.823 -0.003 0.000 0.995 279 V HN 0.629 nan 8.190 nan 0.000 0.424 280 V N 1.631 121.549 119.914 0.007 0.000 2.960 280 V HA 0.834 4.936 4.120 -0.031 0.000 0.315 280 V C -0.196 175.903 176.094 0.008 0.000 1.087 280 V CA -0.397 61.905 62.300 0.004 0.000 0.982 280 V CB 2.243 34.065 31.823 -0.001 0.000 1.039 280 V HN 0.744 nan 8.190 nan 0.000 0.437 281 T N 2.846 117.405 114.554 0.009 0.000 2.797 281 T HA 0.830 5.162 4.350 -0.031 0.000 0.279 281 T C -0.138 174.580 174.700 0.031 0.000 0.991 281 T CA 0.104 62.214 62.100 0.016 0.000 0.979 281 T CB 1.300 70.168 68.868 0.001 0.000 0.943 281 T HN 1.424 nan 8.240 nan 0.000 0.444 282 A N 2.171 125.028 122.820 0.062 0.000 2.371 282 A HA 0.620 4.921 4.320 -0.031 0.000 0.311 282 A C 0.542 178.206 177.584 0.133 0.000 1.068 282 A CA -0.721 51.366 52.037 0.083 0.000 0.744 282 A CB 1.001 20.046 19.000 0.074 0.000 1.239 282 A HN 0.719 nan 8.150 nan 0.000 0.435 283 D N 0.798 121.268 120.400 0.117 0.000 2.123 283 D HA -0.005 4.617 4.640 -0.031 0.000 0.200 283 D C 0.308 176.732 176.300 0.207 0.000 0.976 283 D CA 1.389 55.470 54.000 0.136 0.000 0.831 283 D CB 0.223 41.084 40.800 0.102 0.000 0.974 283 D HN 0.554 nan 8.370 nan 0.000 0.469 284 R N -0.051 120.556 120.500 0.178 0.000 2.628 284 R HA 0.575 4.896 4.340 -0.031 0.000 0.288 284 R C -1.197 175.130 176.300 0.046 0.000 0.980 284 R CA -0.593 55.585 56.100 0.129 0.000 0.891 284 R CB 3.079 33.509 30.300 0.218 0.000 1.188 284 R HN -0.220 nan 8.270 nan 0.000 0.450 285 V N 3.686 123.498 119.914 -0.169 0.000 2.540 285 V HA 0.490 4.591 4.120 -0.031 0.000 0.302 285 V C -1.024 174.856 176.094 -0.358 0.000 1.035 285 V CA -0.700 61.457 62.300 -0.238 0.000 0.873 285 V CB 1.599 33.175 31.823 -0.411 0.000 0.992 285 V HN 0.551 nan 8.190 nan 0.000 0.428 286 F N 4.173 124.049 119.950 -0.124 0.000 2.382 286 F HA 0.560 5.069 4.527 -0.031 0.000 0.361 286 F C -0.119 175.606 175.800 -0.124 0.000 1.109 286 F CA -0.629 57.367 58.000 -0.007 0.000 1.031 286 F CB 1.076 40.076 39.000 -0.000 0.000 1.234 286 F HN 0.315 nan 8.300 nan 0.000 0.445 287 F N 2.758 122.776 119.950 0.114 0.000 2.471 287 F HA 0.421 4.929 4.527 -0.031 0.000 0.365 287 F C 0.801 176.648 175.800 0.077 0.000 1.095 287 F CA -0.095 57.939 58.000 0.057 0.000 1.174 287 F CB 0.829 39.829 39.000 -0.000 0.000 1.105 287 F HN 0.582 nan 8.300 nan 0.000 0.535 288 A N 2.944 125.871 122.820 0.179 0.000 2.676 288 A HA 0.599 4.900 4.320 -0.031 0.000 0.258 288 A C 1.019 178.656 177.584 0.088 0.000 0.898 288 A CA 0.152 52.262 52.037 0.123 0.000 1.087 288 A CB -0.288 18.757 19.000 0.074 0.000 1.214 288 A HN 0.719 nan 8.150 nan 0.000 0.474 289 A N -0.186 122.702 122.820 0.112 0.000 2.259 289 A HA 0.522 4.823 4.320 -0.031 0.000 0.208 289 A C 1.336 178.961 177.584 0.068 0.000 1.201 289 A CA 0.942 53.023 52.037 0.073 0.000 0.824 289 A CB -0.749 18.303 19.000 0.087 0.000 0.838 289 A HN 2.257 nan 8.150 nan 0.000 0.485 290 G N -1.561 107.292 108.800 0.089 0.000 2.699 290 G HA2 -0.011 3.930 3.960 -0.031 0.000 0.686 290 G HA3 -0.011 3.930 3.960 -0.031 0.000 0.686 290 G C 0.694 175.661 174.900 0.112 0.000 1.301 290 G CA 0.221 45.385 45.100 0.106 0.000 0.816 290 G HN 0.973 nan 8.290 nan 0.000 0.595 291 S N -1.110 114.687 115.700 0.161 0.000 2.372 291 S HA -0.167 4.284 4.470 -0.031 0.000 0.227 291 S C 2.517 177.224 174.600 0.179 0.000 1.044 291 S CA 3.072 61.403 58.200 0.219 0.000 1.050 291 S CB -0.301 63.096 63.200 0.328 0.000 0.901 291 S HN 1.399 nan 8.310 nan 0.000 0.447 292 V N 1.143 121.167 119.914 0.183 0.000 2.346 292 V HA 0.072 4.174 4.120 -0.031 0.000 0.244 292 V C 2.827 178.853 176.094 -0.113 0.000 1.037 292 V CA 1.657 63.972 62.300 0.025 0.000 1.029 292 V CB -1.554 30.395 31.823 0.209 0.000 0.663 292 V HN 0.617 nan 8.190 nan 0.000 0.454 293 G N -0.222 108.578 108.800 -0.000 0.000 2.418 293 G HA2 -0.236 3.705 3.960 -0.031 0.000 0.217 293 G HA3 -0.236 3.705 3.960 -0.031 0.000 0.217 293 G C 1.706 176.593 174.900 -0.022 0.000 1.158 293 G CA 1.649 46.747 45.100 -0.004 0.000 0.771 293 G HN 0.461 nan 8.290 nan 0.000 0.545 294 T N 1.007 115.555 114.554 -0.009 0.000 2.812 294 T HA -0.052 4.280 4.350 -0.031 0.000 0.264 294 T C 2.861 177.455 174.700 -0.177 0.000 1.042 294 T CA 1.407 63.497 62.100 -0.016 0.000 1.140 294 T CB -0.214 68.673 68.868 0.032 0.000 0.870 294 T HN 0.243 nan 8.240 nan 0.000 0.445 295 S N 1.162 116.696 115.700 -0.278 0.000 2.368 295 S HA -0.071 4.380 4.470 -0.031 0.000 0.225 295 S C 2.079 176.389 174.600 -0.484 0.000 1.030 295 S CA 1.015 58.938 58.200 -0.462 0.000 0.999 295 S CB -0.162 62.516 63.200 -0.870 0.000 0.844 295 S HN 0.493 nan 8.310 nan 0.000 0.459 296 K N 0.890 121.005 120.400 -0.475 0.000 2.032 296 K HA -0.037 4.264 4.320 -0.031 0.000 0.209 296 K C 2.099 178.643 176.600 -0.092 0.000 1.048 296 K CA 1.013 57.164 56.287 -0.228 0.000 0.927 296 K CB -0.432 32.012 32.500 -0.094 0.000 0.712 296 K HN 0.281 nan 8.250 nan 0.000 0.441 297 L N 0.943 122.119 121.223 -0.078 0.000 1.989 297 L HA -0.229 4.092 4.340 -0.031 0.000 0.211 297 L C 2.388 179.199 176.870 -0.099 0.000 1.071 297 L CA 1.317 56.141 54.840 -0.027 0.000 0.749 297 L CB -0.325 41.779 42.059 0.075 0.000 0.890 297 L HN 0.206 nan 8.230 nan 0.000 0.431 298 L N -1.574 119.523 121.223 -0.210 0.000 2.109 298 L HA -0.163 4.158 4.340 -0.031 0.000 0.207 298 L C 2.455 179.233 176.870 -0.153 0.000 1.086 298 L CA 0.540 55.227 54.840 -0.254 0.000 0.760 298 L CB -0.431 41.408 42.059 -0.366 0.000 0.910 298 L HN 0.064 nan 8.230 nan 0.000 0.437 299 V N -0.745 119.102 119.914 -0.112 0.000 2.343 299 V HA -0.264 3.837 4.120 -0.031 0.000 0.247 299 V C 2.586 178.643 176.094 -0.062 0.000 1.051 299 V CA 1.998 64.276 62.300 -0.037 0.000 1.036 299 V CB -0.191 31.655 31.823 0.038 0.000 0.654 299 V HN 0.377 nan 8.190 nan 0.000 0.451 300 S N -0.623 115.033 115.700 -0.073 0.000 2.355 300 S HA -0.170 4.281 4.470 -0.031 0.000 0.222 300 S C 1.993 176.437 174.600 -0.261 0.000 1.031 300 S CA 1.460 59.523 58.200 -0.229 0.000 0.993 300 S CB -0.310 62.859 63.200 -0.052 0.000 0.859 300 S HN 0.360 nan 8.310 nan 0.000 0.453 301 M N 1.481 121.010 119.600 -0.118 0.000 2.159 301 M HA -0.026 4.435 4.480 -0.031 0.000 0.263 301 M C 2.058 178.287 176.300 -0.119 0.000 1.063 301 M CA 1.397 56.667 55.300 -0.050 0.000 1.110 301 M CB -1.120 31.453 32.600 -0.046 0.000 1.374 301 M HN 0.261 nan 8.290 nan 0.000 0.411 302 K N 0.010 120.329 120.400 -0.135 0.000 2.025 302 K HA -0.049 4.253 4.320 -0.031 0.000 0.207 302 K C 1.955 178.465 176.600 -0.151 0.000 1.049 302 K CA 1.395 57.617 56.287 -0.109 0.000 0.933 302 K CB -0.004 32.457 32.500 -0.065 0.000 0.714 302 K HN 0.213 nan 8.250 nan 0.000 0.438 303 A N 0.931 123.618 122.820 -0.221 0.000 1.972 303 A HA -0.159 4.142 4.320 -0.031 0.000 0.219 303 A C 1.686 179.061 177.584 -0.349 0.000 1.169 303 A CA 1.293 53.173 52.037 -0.262 0.000 0.635 303 A CB -0.297 18.499 19.000 -0.341 0.000 0.810 303 A HN 0.482 nan 8.150 nan 0.000 0.446 304 Q N -1.536 117.985 119.800 -0.465 0.000 2.320 304 Q HA 0.302 4.623 4.340 -0.031 0.000 0.201 304 Q C 0.968 176.629 176.000 -0.566 0.000 0.910 304 Q CA 0.291 55.815 55.803 -0.465 0.000 0.946 304 Q CB 0.209 28.693 28.738 -0.422 0.000 1.062 304 Q HN 0.833 nan 8.270 nan 0.000 0.503 305 G N 0.623 109.188 108.800 -0.392 0.000 2.148 305 G HA2 -0.286 3.655 3.960 -0.031 0.000 0.254 305 G HA3 -0.286 3.655 3.960 -0.031 0.000 0.254 305 G C 0.477 175.192 174.900 -0.309 0.000 0.981 305 G CA 0.459 45.378 45.100 -0.301 0.000 0.670 305 G HN 0.444 nan 8.290 nan 0.000 0.528 306 H N -0.664 118.361 119.070 -0.075 0.000 2.431 306 H HA 0.243 4.781 4.556 -0.031 0.000 0.295 306 H C 1.665 176.930 175.328 -0.105 0.000 1.038 306 H CA 1.049 57.054 56.048 -0.071 0.000 1.360 306 H CB 0.277 29.991 29.762 -0.080 0.000 1.433 306 H HN 0.413 nan 8.280 nan 0.000 0.536 307 L N 2.990 124.181 121.223 -0.054 0.000 2.637 307 L HA 0.197 4.518 4.340 -0.031 0.000 0.241 307 L C -1.693 175.192 176.870 0.024 0.000 1.398 307 L CA -1.217 53.503 54.840 -0.200 0.000 0.895 307 L CB 1.814 43.612 42.059 -0.435 0.000 1.183 307 L HN -0.019 nan 8.230 nan 0.000 0.497 308 P HA -0.110 nan 4.420 nan 0.000 0.225 308 P C 0.505 177.873 177.300 0.114 0.000 1.148 308 P CA 1.076 64.215 63.100 0.065 0.000 0.779 308 P CB 0.301 32.021 31.700 0.035 0.000 0.780 309 N N -0.343 118.500 118.700 0.239 0.000 2.314 309 N HA 0.116 4.837 4.740 -0.031 0.000 0.200 309 N C 0.734 176.325 175.510 0.135 0.000 1.135 309 N CA 0.031 53.157 53.050 0.126 0.000 0.835 309 N CB -0.281 38.185 38.487 -0.035 0.000 0.989 309 N HN 0.272 nan 8.380 nan 0.000 0.478 310 L N 0.407 121.755 121.223 0.207 0.000 2.467 310 L HA 0.053 4.375 4.340 -0.031 0.000 0.270 310 L C 1.252 178.149 176.870 0.044 0.000 1.205 310 L CA -0.129 54.786 54.840 0.125 0.000 0.828 310 L CB 0.372 42.468 42.059 0.061 0.000 1.101 310 L HN 0.024 nan 8.230 nan 0.000 0.479 311 S N 0.449 116.161 115.700 0.020 0.000 2.563 311 S HA -0.054 4.397 4.470 -0.031 0.000 0.284 311 S C 1.372 175.978 174.600 0.010 0.000 1.331 311 S CA -0.066 58.139 58.200 0.007 0.000 1.047 311 S CB 0.799 63.998 63.200 -0.001 0.000 0.859 311 S HN 0.753 nan 8.310 nan 0.000 0.514 312 S N 3.348 119.055 115.700 0.011 0.000 2.440 312 S HA -0.114 4.337 4.470 -0.031 0.000 0.238 312 S C 1.429 176.043 174.600 0.023 0.000 1.010 312 S CA 0.687 58.897 58.200 0.017 0.000 0.972 312 S CB -0.319 62.890 63.200 0.015 0.000 0.774 312 S HN 0.789 nan 8.310 nan 0.000 0.501 313 Q N 0.950 120.761 119.800 0.018 0.000 2.435 313 Q HA 0.247 4.568 4.340 -0.031 0.000 0.207 313 Q C 0.372 176.392 176.000 0.033 0.000 0.956 313 Q CA 0.130 55.947 55.803 0.025 0.000 0.917 313 Q CB -0.542 28.204 28.738 0.014 0.000 0.997 313 Q HN 0.480 nan 8.270 nan 0.000 0.497 314 V N 1.016 120.942 119.914 0.020 0.000 2.493 314 V HA 0.206 4.307 4.120 -0.031 0.000 0.292 314 V C 1.402 177.530 176.094 0.057 0.000 1.016 314 V CA 1.378 63.686 62.300 0.013 0.000 1.097 314 V CB 0.377 32.185 31.823 -0.025 0.000 0.947 314 V HN 0.651 nan 8.190 nan 0.000 0.479 315 G N 3.857 112.719 108.800 0.104 0.000 2.213 315 G HA2 -0.154 3.788 3.960 -0.031 0.000 0.226 315 G HA3 -0.154 3.788 3.960 -0.031 0.000 0.226 315 G C 0.089 175.138 174.900 0.247 0.000 0.992 315 G CA -0.196 45.036 45.100 0.220 0.000 0.632 315 G HN 0.583 nan 8.290 nan 0.000 0.511 316 E N 0.293 120.590 120.200 0.161 0.000 2.319 316 E HA 0.500 4.831 4.350 -0.031 0.000 0.268 316 E C 1.113 177.804 176.600 0.150 0.000 1.050 316 E CA 0.343 56.823 56.400 0.133 0.000 0.878 316 E CB 0.929 30.678 29.700 0.081 0.000 1.066 316 E HN 1.449 nan 8.360 nan 0.000 0.406 317 G N 1.940 110.822 108.800 0.136 0.000 2.198 317 G HA2 -0.270 3.671 3.960 -0.031 0.000 0.257 317 G HA3 -0.270 3.671 3.960 -0.031 0.000 0.257 317 G C -0.315 174.671 174.900 0.143 0.000 1.042 317 G CA 0.363 45.532 45.100 0.116 0.000 0.791 317 G HN 0.518 nan 8.290 nan 0.000 0.502 318 W N 0.740 122.052 121.300 0.020 0.000 2.218 318 W HA 0.559 5.199 4.660 -0.032 0.000 0.326 318 W C 0.652 177.152 176.519 -0.032 0.000 1.276 318 W CA 0.824 58.161 57.345 -0.012 0.000 1.210 318 W CB 1.006 30.368 29.460 -0.162 0.000 1.143 318 W HN 0.578 nan 8.180 nan 0.000 0.563 319 G N 2.329 110.520 108.800 -1.016 0.000 2.725 319 G HA2 0.239 4.180 3.960 -0.031 0.000 0.288 319 G HA3 0.239 4.180 3.960 -0.031 0.000 0.288 319 G C -0.808 173.055 174.900 -1.728 0.000 1.399 319 G CA -0.823 43.662 45.100 -1.025 0.000 0.859 319 G HN 0.693 nan 8.290 nan 0.000 0.479 320 N N -1.304 116.696 118.700 -1.165 0.000 2.235 320 N HA 0.087 4.809 4.740 -0.031 0.000 0.231 320 N C 0.603 175.870 175.510 -0.405 0.000 1.177 320 N CA -0.263 52.242 53.050 -0.908 0.000 0.874 320 N CB 0.341 38.262 38.487 -0.943 0.000 1.097 320 N HN 0.341 nan 8.380 nan 0.000 0.518 321 N N 0.857 119.384 118.700 -0.288 0.000 2.708 321 N HA -0.180 4.541 4.740 -0.031 0.000 0.249 321 N C 0.832 176.333 175.510 -0.015 0.000 1.097 321 N CA 1.179 54.188 53.050 -0.069 0.000 0.710 321 N CB -1.521 37.004 38.487 0.064 0.000 1.032 321 N HN 0.719 nan 8.380 nan 0.000 0.551 322 G N -0.614 108.145 108.800 -0.068 0.000 2.296 322 G HA2 -0.391 3.551 3.960 -0.031 0.000 0.282 322 G HA3 -0.391 3.551 3.960 -0.031 0.000 0.282 322 G C 0.060 174.937 174.900 -0.039 0.000 1.014 322 G CA 0.519 45.614 45.100 -0.008 0.000 0.812 322 G HN 0.791 nan 8.290 nan 0.000 0.508 323 N N -0.088 118.524 118.700 -0.146 0.000 2.411 323 N HA 0.316 5.037 4.740 -0.031 0.000 0.261 323 N C -0.111 175.242 175.510 -0.261 0.000 1.248 323 N CA 0.074 52.983 53.050 -0.234 0.000 0.885 323 N CB 0.408 38.630 38.487 -0.441 0.000 1.062 323 N HN 0.103 nan 8.380 nan 0.000 0.471 324 I N 2.910 123.387 120.570 -0.155 0.000 2.607 324 I HA 0.273 4.424 4.170 -0.031 0.000 0.290 324 I C -0.316 175.797 176.117 -0.007 0.000 1.129 324 I CA -0.320 60.928 61.300 -0.087 0.000 1.042 324 I CB 1.879 39.923 38.000 0.072 0.000 1.242 324 I HN 0.545 nan 8.210 nan 0.000 0.421 325 M N 6.099 125.678 119.600 -0.035 0.000 2.436 325 M HA 0.764 5.225 4.480 -0.031 0.000 0.331 325 M C -1.687 174.687 176.300 0.124 0.000 1.135 325 M CA -0.525 54.828 55.300 0.090 0.000 0.987 325 M CB 2.406 35.115 32.600 0.182 0.000 1.687 325 M HN 0.438 nan 8.290 nan 0.000 0.445 326 V N 2.855 122.845 119.914 0.127 0.000 3.178 326 V HA 0.939 5.040 4.120 -0.031 0.000 0.302 326 V C -1.045 175.025 176.094 -0.041 0.000 1.262 326 V CA -0.262 61.995 62.300 -0.071 0.000 1.030 326 V CB 2.555 34.052 31.823 -0.544 0.000 1.074 326 V HN 0.949 nan 8.190 nan 0.000 0.438 327 G N 3.295 112.018 108.800 -0.129 0.000 2.591 327 G HA2 0.778 4.719 3.960 -0.031 0.000 0.306 327 G HA3 0.778 4.719 3.960 -0.031 0.000 0.306 327 G C -1.406 173.473 174.900 -0.034 0.000 1.334 327 G CA -0.807 44.216 45.100 -0.128 0.000 0.981 327 G HN 0.754 nan 8.290 nan 0.000 0.491 328 R N 0.019 120.524 120.500 0.007 0.000 2.778 328 R HA 0.691 5.012 4.340 -0.031 0.000 0.277 328 R C -0.388 175.876 176.300 -0.060 0.000 0.977 328 R CA -0.777 55.323 56.100 -0.000 0.000 0.950 328 R CB 2.432 32.765 30.300 0.056 0.000 1.165 328 R HN 0.620 nan 8.270 nan 0.000 0.474 329 A N 2.717 125.480 122.820 -0.095 0.000 2.269 329 A HA 0.272 4.574 4.320 -0.031 0.000 0.302 329 A C -0.370 177.107 177.584 -0.178 0.000 1.266 329 A CA -0.677 51.301 52.037 -0.098 0.000 0.894 329 A CB 0.174 19.119 19.000 -0.092 0.000 1.147 329 A HN 0.660 nan 8.150 nan 0.000 0.537 330 N N 1.633 120.256 118.700 -0.127 0.000 2.503 330 N HA 0.132 4.853 4.740 -0.031 0.000 0.267 330 N C -0.292 175.005 175.510 -0.355 0.000 1.214 330 N CA -0.176 52.740 53.050 -0.223 0.000 0.959 330 N CB 0.439 38.886 38.487 -0.068 0.000 1.142 330 N HN 0.651 nan 8.380 nan 0.000 0.455 331 H N 1.148 119.919 119.070 -0.500 0.000 2.660 331 H HA 0.060 4.597 4.556 -0.031 0.000 0.374 331 H C 1.362 176.192 175.328 -0.830 0.000 1.291 331 H CA 0.128 55.658 56.048 -0.863 0.000 1.437 331 H CB 0.747 29.552 29.762 -1.595 0.000 1.509 331 H HN 0.477 nan 8.280 nan 0.000 0.614 332 M N 0.450 119.683 119.600 -0.612 0.000 2.358 332 M HA -0.155 4.306 4.480 -0.031 0.000 0.264 332 M C 1.342 177.670 176.300 0.046 0.000 1.064 332 M CA 1.539 56.634 55.300 -0.342 0.000 1.093 332 M CB -0.190 32.281 32.600 -0.214 0.000 1.401 332 M HN 0.698 nan 8.290 nan 0.000 0.440 333 W N -0.767 120.601 121.300 0.114 0.000 3.047 333 W HA 0.107 4.749 4.660 -0.031 0.000 0.250 333 W C -0.211 176.381 176.519 0.121 0.000 1.314 333 W CA -0.025 57.383 57.345 0.105 0.000 1.540 333 W CB -0.318 29.181 29.460 0.066 0.000 1.127 333 W HN -0.050 nan 8.180 nan 0.000 0.679 334 D N 1.486 121.864 120.400 -0.036 0.000 2.863 334 D HA 0.329 4.950 4.640 -0.031 0.000 0.323 334 D C 0.202 176.549 176.300 0.078 0.000 1.286 334 D CA -0.158 53.859 54.000 0.029 0.000 0.921 334 D CB 0.383 41.147 40.800 -0.059 0.000 1.024 334 D HN 0.082 nan 8.370 nan 0.000 0.505 335 A N 0.232 123.109 122.820 0.095 0.000 2.425 335 A HA 0.298 4.599 4.320 -0.031 0.000 0.242 335 A C 1.458 178.977 177.584 -0.108 0.000 1.077 335 A CA 0.058 52.045 52.037 -0.083 0.000 0.781 335 A CB 0.381 19.301 19.000 -0.134 0.000 1.020 335 A HN 0.297 nan 8.150 nan 0.000 0.494 336 T N -1.040 113.402 114.554 -0.186 0.000 3.023 336 T HA 0.505 4.836 4.350 -0.031 0.000 0.253 336 T C 0.878 175.520 174.700 -0.097 0.000 1.038 336 T CA 0.697 62.747 62.100 -0.084 0.000 0.962 336 T CB -0.395 68.446 68.868 -0.045 0.000 1.018 336 T HN 2.560 nan 8.240 nan 0.000 0.521 337 G N 1.259 109.942 108.800 -0.195 0.000 2.712 337 G HA2 -0.017 3.924 3.960 -0.031 0.000 0.686 337 G HA3 -0.017 3.924 3.960 -0.031 0.000 0.686 337 G C 0.438 175.202 174.900 -0.228 0.000 1.181 337 G CA -0.085 44.893 45.100 -0.203 0.000 0.762 337 G HN 0.829 nan 8.290 nan 0.000 0.641 338 S N -0.404 115.150 115.700 -0.243 0.000 2.501 338 S HA 0.191 4.643 4.470 -0.031 0.000 0.220 338 S C 0.813 175.258 174.600 -0.259 0.000 0.997 338 S CA 1.107 59.173 58.200 -0.224 0.000 0.919 338 S CB 0.216 63.302 63.200 -0.190 0.000 0.778 338 S HN 0.654 nan 8.310 nan 0.000 0.523 339 K N 2.146 122.313 120.400 -0.388 0.000 2.334 339 K HA 0.381 4.683 4.320 -0.031 0.000 0.265 339 K C -0.867 175.526 176.600 -0.345 0.000 1.039 339 K CA -0.093 55.819 56.287 -0.626 0.000 0.920 339 K CB 1.169 32.836 32.500 -1.389 0.000 1.160 339 K HN 0.393 nan 8.250 nan 0.000 0.451 340 Q N 1.647 121.435 119.800 -0.020 0.000 2.321 340 Q HA 0.398 4.719 4.340 -0.031 0.000 0.270 340 Q C -0.756 175.333 176.000 0.149 0.000 1.032 340 Q CA -0.862 54.946 55.803 0.008 0.000 0.784 340 Q CB 2.253 30.773 28.738 -0.364 0.000 1.264 340 Q HN 0.658 nan 8.270 nan 0.000 0.448 341 A N 1.323 124.214 122.820 0.117 0.000 2.483 341 A HA 0.123 4.424 4.320 -0.031 0.000 0.238 341 A C 1.162 178.699 177.584 -0.080 0.000 1.070 341 A CA 0.363 52.374 52.037 -0.044 0.000 0.770 341 A CB 0.148 18.990 19.000 -0.264 0.000 1.008 341 A HN 0.864 nan 8.150 nan 0.000 0.497 342 T N -0.439 114.078 114.554 -0.061 0.000 3.100 342 T HA 0.178 4.509 4.350 -0.031 0.000 0.253 342 T C 0.423 175.139 174.700 0.027 0.000 1.118 342 T CA 0.261 62.328 62.100 -0.056 0.000 1.058 342 T CB -0.232 68.615 68.868 -0.036 0.000 0.953 342 T HN 0.348 nan 8.240 nan 0.000 0.515 343 I N 3.543 124.173 120.570 0.100 0.000 2.306 343 I HA 0.409 4.561 4.170 -0.031 0.000 0.288 343 I C -2.657 173.741 176.117 0.467 0.000 1.036 343 I CA -3.500 57.923 61.300 0.205 0.000 1.221 343 I CB 0.669 38.706 38.000 0.062 0.000 1.385 343 I HN -0.024 nan 8.210 nan 0.000 0.472 344 P HA 0.191 nan 4.420 nan 0.000 0.271 344 P C 0.658 178.204 177.300 0.410 0.000 1.216 344 P CA 0.067 63.460 63.100 0.489 0.000 0.776 344 P CB 0.611 32.523 31.700 0.353 0.000 0.881 345 T N -1.587 113.164 114.554 0.328 0.000 3.058 345 T HA 0.410 4.742 4.350 -0.031 0.000 0.278 345 T C 0.271 174.967 174.700 -0.006 0.000 0.974 345 T CA -0.066 62.114 62.100 0.134 0.000 0.893 345 T CB -0.054 68.746 68.868 -0.114 0.000 1.138 345 T HN 0.322 nan 8.240 nan 0.000 0.529 346 M N 1.070 120.674 119.600 0.006 0.000 2.446 346 M HA 0.670 5.132 4.480 -0.031 0.000 0.294 346 M C -1.214 175.125 176.300 0.066 0.000 1.158 346 M CA -0.428 54.802 55.300 -0.116 0.000 0.899 346 M CB 2.170 34.588 32.600 -0.303 0.000 1.687 346 M HN 0.272 nan 8.290 nan 0.000 0.455 347 G N 3.251 112.099 108.800 0.080 0.000 2.658 347 G HA2 0.748 4.689 3.960 -0.031 0.000 0.292 347 G HA3 0.748 4.689 3.960 -0.031 0.000 0.292 347 G C -1.619 173.261 174.900 -0.032 0.000 1.320 347 G CA -0.761 44.447 45.100 0.180 0.000 0.933 347 G HN 0.725 nan 8.290 nan 0.000 0.476 348 I N 1.157 121.685 120.570 -0.069 0.000 2.312 348 I HA 0.205 4.356 4.170 -0.031 0.000 0.290 348 I C -0.915 174.899 176.117 -0.505 0.000 1.008 348 I CA -0.499 60.680 61.300 -0.202 0.000 1.226 348 I CB 1.766 39.679 38.000 -0.145 0.000 1.371 348 I HN 0.273 nan 8.210 nan 0.000 0.468 349 D N 5.771 125.820 120.400 -0.586 0.000 2.443 349 D HA 0.132 4.753 4.640 -0.031 0.000 0.221 349 D C -0.049 176.101 176.300 -0.251 0.000 1.097 349 D CA -0.105 53.449 54.000 -0.744 0.000 0.865 349 D CB 0.593 40.955 40.800 -0.731 0.000 1.034 349 D HN 0.365 nan 8.370 nan 0.000 0.511 350 N N 3.535 122.153 118.700 -0.138 0.000 2.351 350 N HA 0.071 4.792 4.740 -0.031 0.000 0.254 350 N C 0.711 176.243 175.510 0.036 0.000 1.241 350 N CA -0.483 52.556 53.050 -0.019 0.000 0.883 350 N CB -0.027 38.423 38.487 -0.062 0.000 1.202 350 N HN 0.511 nan 8.380 nan 0.000 0.512 351 W N 0.560 121.794 121.300 -0.111 0.000 2.402 351 W HA -0.033 4.608 4.660 -0.031 0.000 0.286 351 W C 1.306 177.775 176.519 -0.083 0.000 1.221 351 W CA 1.320 58.614 57.345 -0.085 0.000 1.257 351 W CB 0.100 29.536 29.460 -0.041 0.000 1.120 351 W HN 0.247 nan 8.180 nan 0.000 0.551 352 A N -0.125 122.734 122.820 0.066 0.000 2.121 352 A HA -0.152 4.149 4.320 -0.031 0.000 0.218 352 A C 0.584 178.119 177.584 -0.081 0.000 1.154 352 A CA 1.175 53.210 52.037 -0.003 0.000 0.679 352 A CB -0.701 18.320 19.000 0.035 0.000 0.795 352 A HN 0.132 nan 8.150 nan 0.000 0.458 353 D N -0.437 119.902 120.400 -0.102 0.000 2.352 353 D HA 0.279 4.901 4.640 -0.031 0.000 0.245 353 D C -1.839 174.359 176.300 -0.169 0.000 1.224 353 D CA -2.317 51.622 54.000 -0.102 0.000 0.879 353 D CB 1.153 41.920 40.800 -0.055 0.000 1.057 353 D HN 0.013 nan 8.370 nan 0.000 0.491 354 P HA -0.103 nan 4.420 nan 0.000 0.219 354 P C 1.148 178.357 177.300 -0.151 0.000 1.146 354 P CA 0.928 63.932 63.100 -0.161 0.000 0.808 354 P CB 0.293 31.930 31.700 -0.105 0.000 0.779 355 T N -2.322 112.161 114.554 -0.118 0.000 3.067 355 T HA 0.289 4.620 4.350 -0.031 0.000 0.257 355 T C 0.723 175.354 174.700 -0.116 0.000 1.105 355 T CA 0.621 62.660 62.100 -0.101 0.000 1.104 355 T CB -0.311 68.516 68.868 -0.068 0.000 0.925 355 T HN 0.015 nan 8.240 nan 0.000 0.498 356 A N 2.487 125.223 122.820 -0.139 0.000 3.474 356 A HA 0.482 4.783 4.320 -0.031 0.000 0.251 356 A C -2.969 174.490 177.584 -0.208 0.000 1.062 356 A CA -0.919 51.027 52.037 -0.153 0.000 0.945 356 A CB 0.843 19.779 19.000 -0.108 0.000 1.296 356 A HN 0.207 nan 8.150 nan 0.000 0.592 357 P HA 0.401 nan 4.420 nan 0.000 0.273 357 P C -0.374 176.679 177.300 -0.411 0.000 1.428 357 P CA 0.361 63.133 63.100 -0.547 0.000 0.995 357 P CB -0.020 31.119 31.700 -0.935 0.000 1.286 358 I N 0.472 121.013 120.570 -0.048 0.000 2.865 358 I HA 0.701 4.852 4.170 -0.031 0.000 0.302 358 I C -1.825 174.519 176.117 0.378 0.000 1.140 358 I CA -1.647 59.786 61.300 0.222 0.000 1.021 358 I CB 2.595 40.620 38.000 0.041 0.000 1.233 358 I HN -0.050 nan 8.210 nan 0.000 0.427 359 F N 4.589 124.712 119.950 0.289 0.000 2.496 359 F HA 0.814 5.323 4.527 -0.031 0.000 0.341 359 F C -0.575 175.303 175.800 0.130 0.000 1.134 359 F CA -0.854 57.233 58.000 0.144 0.000 0.968 359 F CB 1.596 40.608 39.000 0.018 0.000 1.205 359 F HN 0.741 nan 8.300 nan 0.000 0.436 360 A N 5.741 128.787 122.820 0.376 0.000 2.287 360 A HA 0.560 4.861 4.320 -0.031 0.000 0.317 360 A C -0.591 177.256 177.584 0.439 0.000 1.220 360 A CA -0.719 51.559 52.037 0.402 0.000 0.835 360 A CB 0.390 19.624 19.000 0.390 0.000 1.180 360 A HN 0.748 nan 8.150 nan 0.000 0.500 361 E N 2.804 123.252 120.200 0.412 0.000 2.313 361 E HA 0.412 4.743 4.350 -0.031 0.000 0.276 361 E C -0.999 175.819 176.600 0.363 0.000 1.031 361 E CA -0.405 56.210 56.400 0.359 0.000 0.857 361 E CB 0.816 30.691 29.700 0.292 0.000 1.040 361 E HN 0.524 nan 8.360 nan 0.000 0.408 362 I N 2.744 123.505 120.570 0.319 0.000 2.308 362 I HA 0.195 4.347 4.170 -0.031 0.000 0.293 362 I C 0.088 176.395 176.117 0.316 0.000 1.078 362 I CA -0.210 61.238 61.300 0.248 0.000 1.292 362 I CB 0.630 38.752 38.000 0.203 0.000 1.423 362 I HN 0.594 nan 8.210 nan 0.000 0.493 363 A N 9.699 132.625 122.820 0.177 0.000 2.306 363 A HA 0.754 5.055 4.320 -0.031 0.000 0.314 363 A C -2.409 175.143 177.584 -0.054 0.000 1.164 363 A CA -1.549 50.572 52.037 0.140 0.000 0.822 363 A CB 0.407 19.451 19.000 0.073 0.000 1.130 363 A HN 0.400 nan 8.150 nan 0.000 0.496 364 P HA 0.287 nan 4.420 nan 0.000 0.276 364 P C -0.870 176.094 177.300 -0.561 0.000 1.244 364 P CA -0.215 62.336 63.100 -0.915 0.000 0.801 364 P CB 1.119 32.243 31.700 -0.960 0.000 1.006 365 L N 2.948 123.805 121.223 -0.610 0.000 2.488 365 L HA 0.310 4.631 4.340 -0.031 0.000 0.250 365 L C -2.167 174.298 176.870 -0.676 0.000 1.280 365 L CA -2.073 52.383 54.840 -0.640 0.000 0.929 365 L CB 1.731 43.536 42.059 -0.424 0.000 1.200 365 L HN 0.170 nan 8.230 nan 0.000 0.495 366 P HA 0.080 nan 4.420 nan 0.000 0.231 366 P C 0.563 177.668 177.300 -0.326 0.000 1.756 366 P CA -0.028 62.809 63.100 -0.437 0.000 0.990 366 P CB 0.756 32.300 31.700 -0.260 0.000 1.973 367 A N 1.047 123.685 122.820 -0.303 0.000 2.167 367 A HA 0.337 4.639 4.320 -0.031 0.000 0.214 367 A C 1.798 179.368 177.584 -0.023 0.000 1.151 367 A CA 0.842 52.836 52.037 -0.072 0.000 0.735 367 A CB -0.961 18.007 19.000 -0.054 0.000 0.802 367 A HN 0.425 nan 8.150 nan 0.000 0.467 368 G N -1.257 107.502 108.800 -0.069 0.000 2.141 368 G HA2 -0.176 3.765 3.960 -0.031 0.000 0.242 368 G HA3 -0.176 3.765 3.960 -0.031 0.000 0.242 368 G C 0.078 174.930 174.900 -0.079 0.000 0.982 368 G CA 0.477 45.548 45.100 -0.049 0.000 0.662 368 G HN 1.519 nan 8.290 nan 0.000 0.527 369 L N -3.572 117.587 121.223 -0.107 0.000 2.491 369 L HA 0.964 5.286 4.340 -0.031 0.000 0.254 369 L C -0.538 176.236 176.870 -0.160 0.000 1.048 369 L CA -1.384 53.385 54.840 -0.118 0.000 0.855 369 L CB 1.427 43.430 42.059 -0.094 0.000 1.466 369 L HN -0.016 nan 8.230 nan 0.000 0.409 370 E N 1.147 121.237 120.200 -0.184 0.000 2.166 370 E HA 0.234 4.566 4.350 -0.031 0.000 0.279 370 E C 0.551 176.993 176.600 -0.265 0.000 1.095 370 E CA 0.515 56.731 56.400 -0.306 0.000 0.888 370 E CB 0.997 30.461 29.700 -0.394 0.000 1.041 370 E HN 0.727 nan 8.360 nan 0.000 0.414 371 T N 1.479 115.895 114.554 -0.230 0.000 2.990 371 T HA 0.029 4.361 4.350 -0.031 0.000 0.250 371 T C 0.376 175.140 174.700 0.108 0.000 1.041 371 T CA 0.221 62.315 62.100 -0.009 0.000 1.010 371 T CB -0.410 68.536 68.868 0.130 0.000 1.003 371 T HN 0.564 nan 8.240 nan 0.000 0.499 372 Y N -0.073 120.211 120.300 -0.027 0.000 4.753 372 Y HA -0.195 4.337 4.550 -0.031 0.000 0.232 372 Y C 0.228 176.088 175.900 -0.067 0.000 1.029 372 Y CA 0.095 58.162 58.100 -0.056 0.000 1.996 372 Y CB -2.532 35.886 38.460 -0.070 0.000 1.602 372 Y HN 0.235 nan 8.280 nan 0.000 0.621 373 V N 0.535 120.458 119.914 0.015 0.000 2.465 373 V HA 0.379 4.480 4.120 -0.031 0.000 0.279 373 V C 0.602 176.624 176.094 -0.120 0.000 1.045 373 V CA -0.478 61.785 62.300 -0.061 0.000 0.938 373 V CB 1.830 33.574 31.823 -0.131 0.000 0.986 373 V HN 0.188 nan 8.190 nan 0.000 0.467 374 S N 5.190 120.804 115.700 -0.144 0.000 2.429 374 S HA 0.587 5.038 4.470 -0.031 0.000 0.302 374 S C -0.545 173.762 174.600 -0.488 0.000 1.115 374 S CA -0.333 57.702 58.200 -0.275 0.000 1.095 374 S CB 0.934 64.025 63.200 -0.181 0.000 0.987 374 S HN 0.524 nan 8.310 nan 0.000 0.474 375 L N 4.945 125.843 121.223 -0.542 0.000 2.317 375 L HA 0.667 4.988 4.340 -0.031 0.000 0.281 375 L C -1.739 174.800 176.870 -0.552 0.000 1.024 375 L CA -0.342 54.241 54.840 -0.428 0.000 0.810 375 L CB 0.660 42.566 42.059 -0.256 0.000 1.240 375 L HN 0.597 nan 8.230 nan 0.000 0.427 376 Y N 4.730 125.006 120.300 -0.040 0.000 2.457 376 Y HA 0.604 5.135 4.550 -0.031 0.000 0.343 376 Y C -0.940 175.001 175.900 0.069 0.000 0.994 376 Y CA -0.944 57.171 58.100 0.025 0.000 1.031 376 Y CB 1.860 40.274 38.460 -0.076 0.000 1.246 376 Y HN 0.464 nan 8.280 nan 0.000 0.449 377 L N 3.189 124.584 121.223 0.286 0.000 2.316 377 L HA 0.889 5.211 4.340 -0.031 0.000 0.280 377 L C -0.597 176.423 176.870 0.251 0.000 1.006 377 L CA -0.678 54.285 54.840 0.206 0.000 0.836 377 L CB 0.684 42.831 42.059 0.147 0.000 1.221 377 L HN 0.723 nan 8.230 nan 0.000 0.418 378 A N 6.238 129.199 122.820 0.235 0.000 2.290 378 A HA 0.678 4.979 4.320 -0.031 0.000 0.310 378 A C -0.367 177.332 177.584 0.192 0.000 1.202 378 A CA -0.466 51.732 52.037 0.269 0.000 0.837 378 A CB 0.226 19.422 19.000 0.327 0.000 1.139 378 A HN 0.714 nan 8.150 nan 0.000 0.509 379 I N 2.960 123.674 120.570 0.240 0.000 2.315 379 I HA 0.296 4.447 4.170 -0.031 0.000 0.291 379 I C 0.686 177.008 176.117 0.342 0.000 1.006 379 I CA 0.001 61.436 61.300 0.225 0.000 1.265 379 I CB 1.543 39.639 38.000 0.159 0.000 1.387 379 I HN 0.786 nan 8.210 nan 0.000 0.475 380 T N 2.174 116.886 114.554 0.264 0.000 2.918 380 T HA 0.323 4.654 4.350 -0.031 0.000 0.286 380 T C -0.052 174.773 174.700 0.208 0.000 1.026 380 T CA -1.029 61.192 62.100 0.202 0.000 1.031 380 T CB 1.915 70.820 68.868 0.061 0.000 1.046 380 T HN 0.498 nan 8.240 nan 0.000 0.479 381 K N 2.095 122.461 120.400 -0.056 0.000 2.751 381 K HA 0.105 4.406 4.320 -0.031 0.000 0.252 381 K C 0.104 176.694 176.600 -0.017 0.000 1.277 381 K CA -0.180 56.063 56.287 -0.072 0.000 1.226 381 K CB -0.687 31.477 32.500 -0.560 0.000 1.658 381 K HN 0.676 nan 8.250 nan 0.000 0.303 382 N N 2.397 121.130 118.700 0.055 0.000 2.420 382 N HA 0.052 4.774 4.740 -0.031 0.000 0.262 382 N C -1.407 174.151 175.510 0.080 0.000 1.144 382 N CA -1.501 51.582 53.050 0.056 0.000 0.952 382 N CB 0.922 39.469 38.487 0.099 0.000 1.081 382 N HN 0.228 nan 8.380 nan 0.000 0.480 383 P HA -0.039 nan 4.420 nan 0.000 0.233 383 P C -0.542 176.802 177.300 0.074 0.000 1.167 383 P CA 0.654 63.788 63.100 0.056 0.000 0.770 383 P CB 0.303 32.016 31.700 0.023 0.000 0.837 384 E N 1.378 121.639 120.200 0.101 0.000 2.384 384 E HA 0.127 4.459 4.350 -0.031 0.000 0.266 384 E C 0.569 177.329 176.600 0.267 0.000 1.012 384 E CA 0.418 56.889 56.400 0.118 0.000 0.901 384 E CB 0.747 30.468 29.700 0.034 0.000 0.967 384 E HN 0.146 nan 8.360 nan 0.000 0.435 385 R N 0.208 120.841 120.500 0.222 0.000 2.855 385 R HA 0.812 5.133 4.340 -0.031 0.000 0.266 385 R C -0.630 175.856 176.300 0.310 0.000 1.034 385 R CA -0.951 55.318 56.100 0.281 0.000 0.944 385 R CB 1.832 32.219 30.300 0.144 0.000 1.219 385 R HN 0.550 nan 8.270 nan 0.000 0.474 386 A N 0.601 123.645 122.820 0.373 0.000 2.552 386 A HA 0.839 5.140 4.320 -0.031 0.000 0.288 386 A C -1.137 176.524 177.584 0.128 0.000 1.193 386 A CA -0.779 51.413 52.037 0.259 0.000 0.713 386 A CB 1.848 21.091 19.000 0.405 0.000 1.305 386 A HN 0.723 nan 8.150 nan 0.000 0.424 387 R N -0.952 119.534 120.500 -0.023 0.000 2.808 387 R HA 0.781 5.102 4.340 -0.031 0.000 0.272 387 R C -1.904 174.255 176.300 -0.234 0.000 0.995 387 R CA -0.603 55.467 56.100 -0.050 0.000 0.917 387 R CB 1.021 31.347 30.300 0.044 0.000 1.217 387 R HN 0.377 nan 8.270 nan 0.000 0.471 388 F N 1.200 121.131 119.950 -0.033 0.000 2.399 388 F HA 0.329 4.838 4.527 -0.031 0.000 0.334 388 F C 0.143 175.948 175.800 0.007 0.000 1.097 388 F CA -0.125 57.835 58.000 -0.068 0.000 1.076 388 F CB 1.909 40.860 39.000 -0.081 0.000 1.162 388 F HN 0.509 nan 8.300 nan 0.000 0.495 389 Q N 2.725 122.650 119.800 0.208 0.000 2.315 389 Q HA 0.410 4.731 4.340 -0.031 0.000 0.273 389 Q C -1.600 174.518 176.000 0.197 0.000 1.053 389 Q CA -0.960 54.949 55.803 0.176 0.000 0.817 389 Q CB 2.110 30.910 28.738 0.103 0.000 1.326 389 Q HN 0.535 nan 8.270 nan 0.000 0.423 390 F N 2.983 122.976 119.950 0.071 0.000 2.538 390 F HA 0.203 4.711 4.527 -0.032 0.000 0.371 390 F C -0.083 175.748 175.800 0.052 0.000 1.087 390 F CA -0.010 58.026 58.000 0.060 0.000 1.250 390 F CB 0.730 39.754 39.000 0.041 0.000 1.110 390 F HN 0.696 nan 8.300 nan 0.000 0.570 391 N N 4.022 122.316 118.700 -0.676 0.000 2.485 391 N HA 0.101 4.822 4.740 -0.031 0.000 0.243 391 N C 0.489 175.571 175.510 -0.714 0.000 0.987 391 N CA 0.079 52.846 53.050 -0.473 0.000 0.940 391 N CB 1.349 39.669 38.487 -0.278 0.000 1.122 391 N HN 0.697 nan 8.380 nan 0.000 0.509 392 S N 2.230 117.712 115.700 -0.364 0.000 2.359 392 S HA -0.112 4.339 4.470 -0.031 0.000 0.224 392 S C 1.826 176.352 174.600 -0.124 0.000 1.035 392 S CA 1.574 59.681 58.200 -0.155 0.000 1.018 392 S CB -0.357 62.863 63.200 0.032 0.000 0.876 392 S HN 0.772 nan 8.310 nan 0.000 0.448 393 G N 1.328 110.063 108.800 -0.107 0.000 2.491 393 G HA2 -0.271 3.670 3.960 -0.031 0.000 0.218 393 G HA3 -0.271 3.670 3.960 -0.031 0.000 0.218 393 G C 1.602 176.453 174.900 -0.081 0.000 1.180 393 G CA 1.845 46.904 45.100 -0.069 0.000 0.774 393 G HN 0.646 nan 8.290 nan 0.000 0.562 394 T N -2.989 111.486 114.554 -0.133 0.000 3.057 394 T HA 0.375 4.707 4.350 -0.031 0.000 0.254 394 T C 1.978 176.605 174.700 -0.121 0.000 1.094 394 T CA 0.927 62.962 62.100 -0.108 0.000 1.088 394 T CB 0.142 68.949 68.868 -0.102 0.000 0.934 394 T HN 1.482 nan 8.240 nan 0.000 0.497 395 G N 0.824 109.478 108.800 -0.243 0.000 2.155 395 G HA2 -0.245 3.696 3.960 -0.031 0.000 0.257 395 G HA3 -0.245 3.696 3.960 -0.031 0.000 0.257 395 G C 0.115 174.917 174.900 -0.164 0.000 0.983 395 G CA 0.396 45.394 45.100 -0.171 0.000 0.676 395 G HN 0.788 nan 8.290 nan 0.000 0.528 396 K N -1.129 119.099 120.400 -0.287 0.000 2.221 396 K HA 0.736 5.037 4.320 -0.031 0.000 0.243 396 K C 0.260 176.809 176.600 -0.086 0.000 0.968 396 K CA -0.393 55.847 56.287 -0.079 0.000 0.846 396 K CB 2.430 34.910 32.500 -0.034 0.000 1.141 396 K HN 0.582 nan 8.250 nan 0.000 0.434 397 V N 2.819 122.815 119.914 0.137 0.000 2.406 397 V HA 0.245 4.346 4.120 -0.031 0.000 0.272 397 V C -0.179 176.080 176.094 0.275 0.000 1.043 397 V CA -0.517 61.917 62.300 0.225 0.000 0.915 397 V CB 1.020 33.002 31.823 0.266 0.000 0.988 397 V HN 0.749 nan 8.190 nan 0.000 0.466 398 D N 3.370 123.894 120.400 0.206 0.000 2.277 398 D HA 0.515 5.136 4.640 -0.031 0.000 0.250 398 D C -0.493 175.876 176.300 0.115 0.000 1.032 398 D CA -0.363 53.762 54.000 0.208 0.000 0.947 398 D CB 2.307 43.162 40.800 0.092 0.000 1.159 398 D HN 0.345 nan 8.370 nan 0.000 0.460 399 L N 1.046 122.242 121.223 -0.045 0.000 2.305 399 L HA 0.274 4.595 4.340 -0.031 0.000 0.284 399 L C 1.220 177.939 176.870 -0.253 0.000 1.013 399 L CA -0.293 54.226 54.840 -0.535 0.000 0.819 399 L CB 1.327 42.621 42.059 -1.275 0.000 1.227 399 L HN 0.463 nan 8.230 nan 0.000 0.417 400 T N 1.095 115.523 114.554 -0.209 0.000 3.160 400 T HA -0.043 4.288 4.350 -0.031 0.000 0.257 400 T C 0.556 175.247 174.700 -0.014 0.000 1.147 400 T CA -0.244 61.813 62.100 -0.073 0.000 1.064 400 T CB -0.330 68.507 68.868 -0.052 0.000 0.949 400 T HN 0.564 nan 8.240 nan 0.000 0.526 401 W N 2.449 123.635 121.300 -0.189 0.000 2.264 401 W HA 0.474 5.116 4.660 -0.030 0.000 0.331 401 W C -0.408 176.091 176.519 -0.034 0.000 1.364 401 W CA -0.710 56.591 57.345 -0.073 0.000 1.253 401 W CB 0.113 29.554 29.460 -0.032 0.000 1.215 401 W HN 0.294 nan 8.180 nan 0.000 0.561 402 A N 5.135 127.615 122.820 -0.566 0.000 2.337 402 A HA 0.171 4.472 4.320 -0.031 0.000 0.329 402 A C 0.804 178.084 177.584 -0.508 0.000 1.146 402 A CA -0.527 51.285 52.037 -0.374 0.000 0.800 402 A CB 1.691 20.513 19.000 -0.297 0.000 1.220 402 A HN 0.823 nan 8.150 nan 0.000 0.472 403 Q N 1.286 121.017 119.800 -0.114 0.000 2.181 403 Q HA -0.185 4.136 4.340 -0.031 0.000 0.205 403 Q C 1.873 177.826 176.000 -0.078 0.000 0.980 403 Q CA 2.193 58.012 55.803 0.026 0.000 0.862 403 Q CB -0.090 28.697 28.738 0.081 0.000 0.905 403 Q HN 1.009 nan 8.270 nan 0.000 0.429 404 S N -0.368 115.238 115.700 -0.156 0.000 2.442 404 S HA -0.184 4.267 4.470 -0.031 0.000 0.236 404 S C 1.580 176.041 174.600 -0.232 0.000 1.007 404 S CA 1.053 59.160 58.200 -0.156 0.000 0.965 404 S CB -0.204 62.913 63.200 -0.139 0.000 0.773 404 S HN 0.453 nan 8.310 nan 0.000 0.504 405 Q N 0.966 120.499 119.800 -0.445 0.000 2.364 405 Q HA 0.068 4.390 4.340 -0.031 0.000 0.207 405 Q C 1.435 177.289 176.000 -0.243 0.000 0.970 405 Q CA 0.864 56.323 55.803 -0.573 0.000 0.888 405 Q CB -0.431 27.497 28.738 -1.351 0.000 0.951 405 Q HN 0.740 nan 8.270 nan 0.000 0.469 406 N N -0.023 118.659 118.700 -0.030 0.000 2.515 406 N HA -0.127 4.594 4.740 -0.031 0.000 0.185 406 N C 1.550 177.042 175.510 -0.029 0.000 1.109 406 N CA -0.106 53.015 53.050 0.118 0.000 0.903 406 N CB 0.216 38.805 38.487 0.170 0.000 0.969 406 N HN 0.098 nan 8.380 nan 0.000 0.450 407 Q N 1.787 121.536 119.800 -0.085 0.000 2.096 407 Q HA -0.142 4.179 4.340 -0.031 0.000 0.204 407 Q C 1.452 177.370 176.000 -0.137 0.000 0.982 407 Q CA 1.686 57.413 55.803 -0.126 0.000 0.850 407 Q CB 0.081 28.750 28.738 -0.115 0.000 0.901 407 Q HN 0.192 nan 8.270 nan 0.000 0.422 408 K N -1.138 119.202 120.400 -0.100 0.000 2.097 408 K HA -0.088 4.213 4.320 -0.031 0.000 0.206 408 K C 1.989 178.528 176.600 -0.102 0.000 1.049 408 K CA 1.106 57.337 56.287 -0.093 0.000 0.933 408 K CB -0.423 32.039 32.500 -0.063 0.000 0.717 408 K HN 0.412 nan 8.250 nan 0.000 0.442 409 G N 1.551 110.306 108.800 -0.075 0.000 2.402 409 G HA2 -0.205 3.737 3.960 -0.031 0.000 0.216 409 G HA3 -0.205 3.737 3.960 -0.031 0.000 0.216 409 G C 1.523 176.322 174.900 -0.168 0.000 1.162 409 G CA 0.459 45.514 45.100 -0.075 0.000 0.777 409 G HN 0.124 nan 8.290 nan 0.000 0.539 410 I N 1.084 121.488 120.570 -0.276 0.000 2.226 410 I HA -0.151 4.000 4.170 -0.031 0.000 0.245 410 I C 2.238 178.024 176.117 -0.551 0.000 1.100 410 I CA 1.205 62.144 61.300 -0.601 0.000 1.374 410 I CB -0.206 37.342 38.000 -0.753 0.000 1.057 410 I HN 0.055 nan 8.210 nan 0.000 0.413 411 D N 0.620 120.817 120.400 -0.338 0.000 2.144 411 D HA -0.180 4.441 4.640 -0.031 0.000 0.199 411 D C 2.283 178.476 176.300 -0.178 0.000 0.984 411 D CA 1.446 55.306 54.000 -0.234 0.000 0.834 411 D CB -0.173 40.531 40.800 -0.161 0.000 0.955 411 D HN 0.334 nan 8.370 nan 0.000 0.465 412 M N 0.394 119.895 119.600 -0.164 0.000 2.099 412 M HA -0.084 4.378 4.480 -0.031 0.000 0.262 412 M C 2.352 178.577 176.300 -0.124 0.000 1.067 412 M CA 1.372 56.591 55.300 -0.136 0.000 1.124 412 M CB -0.166 32.355 32.600 -0.131 0.000 1.353 412 M HN -0.032 nan 8.290 nan 0.000 0.410 413 A N 0.254 123.013 122.820 -0.101 0.000 1.902 413 A HA -0.194 4.107 4.320 -0.031 0.000 0.217 413 A C 2.137 179.795 177.584 0.124 0.000 1.181 413 A CA 1.800 53.864 52.037 0.045 0.000 0.623 413 A CB -0.634 18.499 19.000 0.222 0.000 0.818 413 A HN 0.406 nan 8.150 nan 0.000 0.443 414 K N -0.333 120.068 120.400 0.001 0.000 2.103 414 K HA -0.152 4.149 4.320 -0.031 0.000 0.207 414 K C 2.290 178.969 176.600 0.132 0.000 1.048 414 K CA 1.574 57.964 56.287 0.171 0.000 0.930 414 K CB -0.078 32.404 32.500 -0.029 0.000 0.716 414 K HN 0.338 nan 8.250 nan 0.000 0.444 415 K N -0.146 120.255 120.400 0.001 0.000 2.097 415 K HA -0.080 4.221 4.320 -0.031 0.000 0.206 415 K C 2.054 178.638 176.600 -0.027 0.000 1.049 415 K CA 1.311 57.595 56.287 -0.004 0.000 0.933 415 K CB -0.484 31.994 32.500 -0.037 0.000 0.717 415 K HN 0.086 nan 8.250 nan 0.000 0.442 416 V N -0.364 119.418 119.914 -0.221 0.000 2.302 416 V HA -0.052 4.050 4.120 -0.031 0.000 0.243 416 V C 2.027 177.832 176.094 -0.481 0.000 1.036 416 V CA 1.695 63.655 62.300 -0.568 0.000 1.020 416 V CB -0.581 30.526 31.823 -1.194 0.000 0.657 416 V HN 0.300 nan 8.190 nan 0.000 0.453 417 F N 0.603 120.529 119.950 -0.040 0.000 2.259 417 F HA -0.066 4.442 4.527 -0.031 0.000 0.298 417 F C 2.188 178.035 175.800 0.079 0.000 1.088 417 F CA 1.062 59.081 58.000 0.031 0.000 1.358 417 F CB -0.726 38.406 39.000 0.221 0.000 1.040 417 F HN 0.191 nan 8.300 nan 0.000 0.505 418 D N 0.184 120.762 120.400 0.297 0.000 2.144 418 D HA -0.161 4.460 4.640 -0.031 0.000 0.199 418 D C 2.209 178.575 176.300 0.111 0.000 0.984 418 D CA 1.032 55.148 54.000 0.194 0.000 0.834 418 D CB -0.255 40.671 40.800 0.209 0.000 0.955 418 D HN 0.212 nan 8.370 nan 0.000 0.465 419 K N 0.376 120.851 120.400 0.125 0.000 2.057 419 K HA -0.062 4.239 4.320 -0.031 0.000 0.206 419 K C 2.145 178.827 176.600 0.135 0.000 1.050 419 K CA 0.729 57.098 56.287 0.136 0.000 0.935 419 K CB -0.074 32.554 32.500 0.214 0.000 0.715 419 K HN 0.079 nan 8.250 nan 0.000 0.439 420 I N 1.492 122.156 120.570 0.156 0.000 2.226 420 I HA -0.285 3.866 4.170 -0.031 0.000 0.245 420 I C 1.923 178.078 176.117 0.064 0.000 1.100 420 I CA 0.914 62.296 61.300 0.137 0.000 1.374 420 I CB -0.407 37.681 38.000 0.148 0.000 1.057 420 I HN 0.223 nan 8.210 nan 0.000 0.413 421 N N 0.336 119.042 118.700 0.009 0.000 2.104 421 N HA -0.216 4.505 4.740 -0.031 0.000 0.190 421 N C 1.909 177.407 175.510 -0.019 0.000 1.024 421 N CA 1.254 54.258 53.050 -0.077 0.000 0.853 421 N CB -0.523 37.838 38.487 -0.210 0.000 1.008 421 N HN 0.267 nan 8.380 nan 0.000 0.424 422 Q N 0.842 120.653 119.800 0.019 0.000 2.079 422 Q HA -0.103 4.219 4.340 -0.031 0.000 0.200 422 Q C 2.082 178.112 176.000 0.051 0.000 0.974 422 Q CA 1.882 57.707 55.803 0.037 0.000 0.840 422 Q CB -0.253 28.512 28.738 0.044 0.000 0.898 422 Q HN 0.424 nan 8.270 nan 0.000 0.430 423 K N 0.461 120.896 120.400 0.058 0.000 2.026 423 K HA -0.094 4.207 4.320 -0.031 0.000 0.208 423 K C 1.845 178.501 176.600 0.094 0.000 1.048 423 K CA 2.054 58.382 56.287 0.068 0.000 0.929 423 K CB -0.181 32.360 32.500 0.069 0.000 0.713 423 K HN 0.343 nan 8.250 nan 0.000 0.439 424 E N -0.525 119.727 120.200 0.087 0.000 2.442 424 E HA 0.099 4.430 4.350 -0.031 0.000 0.195 424 E C 0.642 177.332 176.600 0.151 0.000 1.030 424 E CA 0.796 57.265 56.400 0.115 0.000 0.869 424 E CB 0.024 29.744 29.700 0.034 0.000 0.857 424 E HN 0.521 nan 8.360 nan 0.000 0.505 425 G N 2.630 111.498 108.800 0.113 0.000 2.272 425 G HA2 -0.276 3.665 3.960 -0.031 0.000 0.280 425 G HA3 -0.276 3.665 3.960 -0.031 0.000 0.280 425 G C 0.393 175.353 174.900 0.101 0.000 1.067 425 G CA 0.895 46.090 45.100 0.158 0.000 0.902 425 G HN 0.359 nan 8.290 nan 0.000 0.500 426 T N -2.109 112.385 114.554 -0.099 0.000 2.940 426 T HA 0.818 5.149 4.350 -0.031 0.000 0.288 426 T C 0.508 175.098 174.700 -0.183 0.000 1.045 426 T CA -0.494 61.460 62.100 -0.243 0.000 1.018 426 T CB 2.708 71.359 68.868 -0.361 0.000 1.151 426 T HN 1.282 nan 8.240 nan 0.000 0.529 427 I N -2.002 118.461 120.570 -0.179 0.000 3.023 427 I HA 0.697 4.848 4.170 -0.031 0.000 0.312 427 I C -1.042 174.952 176.117 -0.205 0.000 1.056 427 I CA -1.828 59.367 61.300 -0.175 0.000 1.033 427 I CB 1.249 39.219 38.000 -0.049 0.000 1.233 427 I HN 0.533 nan 8.210 nan 0.000 0.462 428 Y N 1.735 121.995 120.300 -0.067 0.000 2.326 428 Y HA 0.378 4.909 4.550 -0.031 0.000 0.333 428 Y C 0.697 176.515 175.900 -0.135 0.000 1.240 428 Y CA -0.286 57.731 58.100 -0.138 0.000 1.365 428 Y CB 0.391 38.724 38.460 -0.212 0.000 1.289 428 Y HN 0.337 nan 8.280 nan 0.000 0.548 429 R N 0.545 121.044 120.500 -0.001 0.000 2.594 429 R HA 0.152 4.473 4.340 -0.031 0.000 0.272 429 R C 0.645 176.885 176.300 -0.099 0.000 1.074 429 R CA 0.270 56.317 56.100 -0.089 0.000 1.105 429 R CB 0.195 30.350 30.300 -0.242 0.000 1.008 429 R HN 0.857 nan 8.270 nan 0.000 0.472 430 T N -3.077 111.446 114.554 -0.052 0.000 3.200 430 T HA 0.071 4.402 4.350 -0.031 0.000 0.284 430 T C 0.126 174.821 174.700 -0.008 0.000 1.009 430 T CA -0.369 61.725 62.100 -0.010 0.000 0.907 430 T CB 0.019 68.933 68.868 0.077 0.000 1.120 430 T HN 0.531 nan 8.240 nan 0.000 0.534 431 D N 0.426 120.766 120.400 -0.100 0.000 2.563 431 D HA 0.202 4.823 4.640 -0.031 0.000 0.237 431 D C 1.295 177.468 176.300 -0.212 0.000 1.282 431 D CA -0.463 53.497 54.000 -0.067 0.000 0.816 431 D CB -0.450 40.401 40.800 0.085 0.000 1.066 431 D HN 0.386 nan 8.370 nan 0.000 0.501 432 L N -0.800 120.084 121.223 -0.565 0.000 2.307 432 L HA 0.222 4.543 4.340 -0.031 0.000 0.211 432 L C 0.223 176.666 176.870 -0.713 0.000 1.099 432 L CA 0.610 54.921 54.840 -0.881 0.000 0.816 432 L CB -0.144 41.057 42.059 -1.430 0.000 0.952 432 L HN -0.099 nan 8.230 nan 0.000 0.455 437 Y N -1.076 119.270 120.300 0.077 0.000 4.538 437 Y HA -0.179 4.353 4.550 -0.031 0.000 0.225 437 Y C 0.805 176.752 175.900 0.078 0.000 1.074 437 Y CA 0.751 58.890 58.100 0.064 0.000 1.942 437 Y CB -2.248 36.247 38.460 0.058 0.000 1.618 437 Y HN 1.102 nan 8.280 nan 0.000 0.642 438 K N -1.852 118.663 120.400 0.192 0.000 2.172 438 K HA 0.621 4.923 4.320 -0.031 0.000 0.276 438 K C 0.749 177.445 176.600 0.160 0.000 1.013 438 K CA 0.052 56.458 56.287 0.198 0.000 0.913 438 K CB 1.852 34.487 32.500 0.225 0.000 1.055 438 K HN 0.148 nan 8.250 nan 0.000 0.461 439 T N 0.744 115.323 114.554 0.041 0.000 2.809 439 T HA 0.055 4.386 4.350 -0.031 0.000 0.260 439 T C -0.134 174.343 174.700 -0.370 0.000 1.039 439 T CA 0.942 62.890 62.100 -0.255 0.000 1.141 439 T CB -0.179 68.378 68.868 -0.518 0.000 0.869 439 T HN 0.745 nan 8.240 nan 0.000 0.437 440 W N 1.845 123.171 121.300 0.044 0.000 2.316 440 W HA 0.584 5.225 4.660 -0.032 0.000 0.308 440 W C 0.592 176.999 176.519 -0.187 0.000 1.106 440 W CA -1.207 56.105 57.345 -0.054 0.000 1.262 440 W CB 0.553 29.957 29.460 -0.092 0.000 1.233 440 W HN 0.100 nan 8.180 nan 0.000 0.447 441 G N 3.103 111.680 108.800 -0.372 0.000 2.508 441 G HA2 0.142 4.083 3.960 -0.031 0.000 0.301 441 G HA3 0.142 4.083 3.960 -0.031 0.000 0.301 441 G C 0.028 174.773 174.900 -0.258 0.000 0.965 441 G CA -0.320 44.339 45.100 -0.734 0.000 1.339 441 G HN 0.620 nan 8.290 nan 0.000 0.455 442 D N 1.437 121.774 120.400 -0.106 0.000 2.599 442 D HA 0.013 4.634 4.640 -0.031 0.000 0.249 442 D C 0.413 176.722 176.300 0.015 0.000 1.313 442 D CA -0.305 53.658 54.000 -0.062 0.000 0.815 442 D CB 0.494 41.318 40.800 0.040 0.000 1.077 442 D HN 0.388 nan 8.370 nan 0.000 0.492 443 D N 0.141 120.579 120.400 0.063 0.000 2.501 443 D HA 0.150 4.771 4.640 -0.031 0.000 0.224 443 D C 0.087 176.541 176.300 0.258 0.000 1.202 443 D CA -0.545 53.561 54.000 0.176 0.000 0.829 443 D CB -0.527 40.387 40.800 0.190 0.000 1.023 443 D HN 0.300 nan 8.370 nan 0.000 0.499 444 F N -1.590 118.403 119.950 0.071 0.000 2.662 444 F HA 0.755 5.264 4.527 -0.031 0.000 0.312 444 F C -1.216 174.616 175.800 0.054 0.000 1.113 444 F CA -1.049 57.026 58.000 0.125 0.000 0.951 444 F CB 1.809 40.979 39.000 0.283 0.000 1.344 444 F HN -0.203 nan 8.300 nan 0.000 0.462 445 T N 0.593 115.237 114.554 0.150 0.000 2.909 445 T HA 0.430 4.761 4.350 -0.031 0.000 0.299 445 T C -0.890 174.048 174.700 0.396 0.000 1.073 445 T CA -0.229 61.857 62.100 -0.022 0.000 0.999 445 T CB 0.960 69.790 68.868 -0.063 0.000 1.098 445 T HN 0.620 nan 8.240 nan 0.000 0.477 446 Y N 1.821 122.161 120.300 0.066 0.000 2.500 446 Y HA 0.305 4.837 4.550 -0.030 0.000 0.270 446 Y C 1.132 177.146 175.900 0.190 0.000 1.134 446 Y CA 0.186 58.353 58.100 0.112 0.000 1.293 446 Y CB -0.012 38.404 38.460 -0.073 0.000 1.063 446 Y HN 0.686 nan 8.280 nan 0.000 0.534 447 H N 0.656 119.867 119.070 0.234 0.000 2.336 447 H HA 0.222 4.759 4.556 -0.032 0.000 0.230 447 H C -2.465 172.859 175.328 -0.006 0.000 1.426 447 H CA -2.297 53.810 56.048 0.099 0.000 1.359 447 H CB 0.448 30.222 29.762 0.020 0.000 1.555 447 H HN -0.056 nan 8.280 nan 0.000 0.512 448 P HA 0.070 nan 4.420 nan 0.000 0.271 448 P C -0.419 176.883 177.300 0.003 0.000 1.220 448 P CA 0.161 63.356 63.100 0.157 0.000 0.768 448 P CB 1.650 33.684 31.700 0.557 0.000 0.848 449 L N 2.593 123.605 121.223 -0.352 0.000 2.455 449 L HA 0.731 5.052 4.340 -0.031 0.000 0.264 449 L C 0.610 177.337 176.870 -0.237 0.000 0.968 449 L CA -0.415 54.303 54.840 -0.204 0.000 0.827 449 L CB 2.178 44.122 42.059 -0.191 0.000 1.317 449 L HN 0.745 nan 8.230 nan 0.000 0.407 450 G N 1.095 109.895 108.800 -0.000 0.000 2.610 450 G HA2 0.324 4.265 3.960 -0.031 0.000 0.304 450 G HA3 0.324 4.265 3.960 -0.031 0.000 0.304 450 G C 0.411 175.492 174.900 0.302 0.000 1.309 450 G CA -0.247 44.902 45.100 0.082 0.000 0.906 450 G HN 1.490 nan 8.290 nan 0.000 0.521 451 G N -3.375 105.602 108.800 0.296 0.000 2.339 451 G HA2 0.128 4.069 3.960 -0.031 0.000 0.209 451 G HA3 0.128 4.069 3.960 -0.031 0.000 0.209 451 G C 0.418 175.413 174.900 0.159 0.000 1.015 451 G CA 1.091 46.406 45.100 0.358 0.000 0.635 451 G HN 2.171 nan 8.290 nan 0.000 0.499 452 V N 1.931 121.899 119.914 0.089 0.000 2.546 452 V HA 0.465 4.566 4.120 -0.031 0.000 0.260 452 V C 0.025 176.128 176.094 0.015 0.000 0.933 452 V CA -0.692 61.622 62.300 0.023 0.000 0.994 452 V CB 1.058 32.863 31.823 -0.030 0.000 1.160 452 V HN 0.286 nan 8.190 nan 0.000 0.523 453 L N 2.057 123.291 121.223 0.018 0.000 2.490 453 L HA 0.199 4.521 4.340 -0.031 0.000 0.274 453 L C 0.246 177.101 176.870 -0.024 0.000 1.201 453 L CA 0.335 55.173 54.840 -0.004 0.000 0.869 453 L CB 0.439 42.493 42.059 -0.007 0.000 1.123 453 L HN 0.483 nan 8.230 nan 0.000 0.484 454 L N 5.315 126.513 121.223 -0.041 0.000 2.578 454 L HA -0.036 4.285 4.340 -0.031 0.000 0.279 454 L C 1.374 178.199 176.870 -0.074 0.000 1.227 454 L CA 1.049 55.851 54.840 -0.062 0.000 0.900 454 L CB -0.612 41.394 42.059 -0.089 0.000 1.144 454 L HN 0.835 nan 8.230 nan 0.000 0.496 455 N N 1.847 120.505 118.700 -0.071 0.000 2.863 455 N HA -0.254 4.467 4.740 -0.031 0.000 0.245 455 N C 0.502 175.986 175.510 -0.043 0.000 1.001 455 N CA 1.496 54.506 53.050 -0.067 0.000 0.901 455 N CB -0.226 38.205 38.487 -0.092 0.000 1.124 455 N HN 0.806 nan 8.380 nan 0.000 0.582 456 K N -0.740 119.640 120.400 -0.033 0.000 2.431 456 K HA 0.279 4.580 4.320 -0.031 0.000 0.213 456 K C 1.735 178.328 176.600 -0.013 0.000 1.258 456 K CA 0.501 56.776 56.287 -0.020 0.000 0.845 456 K CB -0.159 32.331 32.500 -0.016 0.000 1.498 456 K HN 0.114 nan 8.250 nan 0.000 0.451 457 A N 1.705 124.518 122.820 -0.011 0.000 2.021 457 A HA 0.010 4.311 4.320 -0.031 0.000 0.216 457 A C 1.341 178.913 177.584 -0.019 0.000 1.163 457 A CA 1.228 53.258 52.037 -0.012 0.000 0.676 457 A CB -0.315 18.678 19.000 -0.011 0.000 0.818 457 A HN 0.483 nan 8.150 nan 0.000 0.453 458 T N -1.895 112.648 114.554 -0.018 0.000 2.938 458 T HA 0.498 4.830 4.350 -0.031 0.000 0.285 458 T C -0.128 174.568 174.700 -0.008 0.000 1.028 458 T CA -0.227 61.866 62.100 -0.011 0.000 1.005 458 T CB 1.309 70.177 68.868 0.001 0.000 1.157 458 T HN 0.289 nan 8.240 nan 0.000 0.550 459 D N -0.183 120.225 120.400 0.014 0.000 2.376 459 D HA 0.050 4.671 4.640 -0.031 0.000 0.268 459 D C 0.837 177.121 176.300 -0.025 0.000 1.252 459 D CA -0.640 53.373 54.000 0.021 0.000 1.041 459 D CB -0.163 40.681 40.800 0.074 0.000 1.109 459 D HN 0.690 nan 8.370 nan 0.000 0.552 460 N N -1.527 117.129 118.700 -0.073 0.000 2.571 460 N HA -0.048 4.673 4.740 -0.031 0.000 0.189 460 N C -0.009 175.097 175.510 -0.674 0.000 1.154 460 N CA 0.080 52.925 53.050 -0.342 0.000 0.907 460 N CB -0.033 38.208 38.487 -0.410 0.000 0.977 460 N HN 0.272 nan 8.380 nan 0.000 0.449 461 F N -1.019 118.951 119.950 0.034 0.000 2.775 461 F HA 0.345 4.853 4.527 -0.032 0.000 0.313 461 F C 1.342 177.187 175.800 0.076 0.000 1.121 461 F CA 0.014 58.038 58.000 0.040 0.000 1.206 461 F CB 0.939 39.968 39.000 0.047 0.000 1.052 461 F HN -0.070 nan 8.300 nan 0.000 0.524 462 G N 0.887 109.772 108.800 0.141 0.000 2.157 462 G HA2 -0.281 3.660 3.960 -0.031 0.000 0.248 462 G HA3 -0.281 3.660 3.960 -0.031 0.000 0.248 462 G C 0.452 175.461 174.900 0.182 0.000 0.979 462 G CA -0.503 44.684 45.100 0.146 0.000 0.650 462 G HN 0.315 nan 8.290 nan 0.000 0.529 463 R N -0.310 120.303 120.500 0.188 0.000 2.490 463 R HA 0.506 4.827 4.340 -0.031 0.000 0.280 463 R C 0.402 176.684 176.300 -0.030 0.000 1.077 463 R CA -0.365 55.772 56.100 0.062 0.000 1.065 463 R CB 0.675 31.020 30.300 0.076 0.000 1.003 463 R HN 0.226 nan 8.270 nan 0.000 0.470 464 L N 5.596 126.747 121.223 -0.121 0.000 2.302 464 L HA 0.191 4.512 4.340 -0.031 0.000 0.285 464 L C -1.162 175.668 176.870 -0.067 0.000 1.090 464 L CA -1.630 53.168 54.840 -0.070 0.000 0.866 464 L CB 1.099 43.119 42.059 -0.066 0.000 1.244 464 L HN 0.441 nan 8.230 nan 0.000 0.435 465 P HA -0.188 nan 4.420 nan 0.000 0.219 465 P C 0.696 177.937 177.300 -0.100 0.000 1.146 465 P CA 1.256 64.322 63.100 -0.057 0.000 0.808 465 P CB 0.469 32.151 31.700 -0.031 0.000 0.779 466 E N -1.471 118.646 120.200 -0.139 0.000 2.347 466 E HA -0.068 4.263 4.350 -0.031 0.000 0.196 466 E C -0.020 176.202 176.600 -0.630 0.000 1.008 466 E CA 0.860 57.050 56.400 -0.349 0.000 0.852 466 E CB -0.486 28.990 29.700 -0.374 0.000 0.783 466 E HN 0.450 nan 8.360 nan 0.000 0.505 467 Y N -0.461 119.824 120.300 -0.025 0.000 2.681 467 Y HA 0.316 4.848 4.550 -0.031 0.000 0.347 467 Y C -2.411 173.477 175.900 -0.020 0.000 1.029 467 Y CA -3.438 54.685 58.100 0.038 0.000 1.279 467 Y CB 1.023 39.500 38.460 0.029 0.000 1.096 467 Y HN -0.140 nan 8.280 nan 0.000 0.580 468 P HA 0.111 nan 4.420 nan 0.000 0.261 468 P C 0.964 178.292 177.300 0.047 0.000 1.183 468 P CA 1.637 64.743 63.100 0.010 0.000 0.761 468 P CB 0.669 32.391 31.700 0.036 0.000 0.785 469 G N 2.131 110.805 108.800 -0.211 0.000 2.195 469 G HA2 -0.180 3.761 3.960 -0.031 0.000 0.224 469 G HA3 -0.180 3.761 3.960 -0.031 0.000 0.224 469 G C -0.205 174.374 174.900 -0.536 0.000 0.990 469 G CA -0.525 44.472 45.100 -0.171 0.000 0.639 469 G HN 0.446 nan 8.290 nan 0.000 0.514 470 L N 0.576 121.378 121.223 -0.702 0.000 2.295 470 L HA 0.764 5.085 4.340 -0.031 0.000 0.285 470 L C -0.230 176.197 176.870 -0.739 0.000 1.035 470 L CA -1.120 53.364 54.840 -0.593 0.000 0.806 470 L CB 1.115 42.959 42.059 -0.359 0.000 1.214 470 L HN 0.133 nan 8.230 nan 0.000 0.426 471 Y N 1.374 121.570 120.300 -0.173 0.000 2.553 471 Y HA 0.577 5.108 4.550 -0.032 0.000 0.347 471 Y C -0.331 175.634 175.900 0.109 0.000 1.019 471 Y CA -0.953 57.088 58.100 -0.098 0.000 1.032 471 Y CB 2.314 40.595 38.460 -0.299 0.000 1.284 471 Y HN 0.096 nan 8.280 nan 0.000 0.466 472 V N 2.561 122.637 119.914 0.270 0.000 2.487 472 V HA 0.398 4.499 4.120 -0.031 0.000 0.298 472 V C -0.040 176.181 176.094 0.211 0.000 1.028 472 V CA -0.732 61.706 62.300 0.229 0.000 0.860 472 V CB 1.554 33.430 31.823 0.089 0.000 0.991 472 V HN 0.717 nan 8.190 nan 0.000 0.427 473 V N -0.061 119.977 119.914 0.206 0.000 3.199 473 V HA 0.428 4.529 4.120 -0.031 0.000 0.331 473 V C -0.019 176.131 176.094 0.094 0.000 1.446 473 V CA -0.063 62.325 62.300 0.147 0.000 1.120 473 V CB 0.118 32.037 31.823 0.160 0.000 1.051 473 V HN 0.811 nan 8.190 nan 0.000 0.495 474 D N 0.263 120.722 120.400 0.098 0.000 2.726 474 D HA 0.461 5.082 4.640 -0.031 0.000 0.241 474 D C 1.577 177.921 176.300 0.074 0.000 1.150 474 D CA 0.204 54.256 54.000 0.087 0.000 1.089 474 D CB 0.674 41.536 40.800 0.103 0.000 1.260 474 D HN -0.019 nan 8.370 nan 0.000 0.637 475 G N -1.052 107.799 108.800 0.084 0.000 2.559 475 G HA2 -0.141 3.800 3.960 -0.031 0.000 0.216 475 G HA3 -0.141 3.800 3.960 -0.031 0.000 0.216 475 G C 1.270 176.213 174.900 0.073 0.000 1.126 475 G CA 1.134 46.276 45.100 0.071 0.000 0.778 475 G HN 0.524 nan 8.290 nan 0.000 0.543 476 S N 0.258 116.010 115.700 0.087 0.000 2.447 476 S HA 0.049 4.501 4.470 -0.031 0.000 0.233 476 S C 2.170 176.804 174.600 0.057 0.000 1.006 476 S CA 0.477 58.732 58.200 0.093 0.000 0.957 476 S CB -0.249 62.992 63.200 0.068 0.000 0.773 476 S HN 0.312 nan 8.310 nan 0.000 0.507 477 L N 1.244 122.488 121.223 0.035 0.000 2.217 477 L HA 0.124 4.445 4.340 -0.031 0.000 0.211 477 L C 0.533 177.393 176.870 -0.017 0.000 1.107 477 L CA 0.190 55.035 54.840 0.008 0.000 0.783 477 L CB -0.411 41.652 42.059 0.006 0.000 0.919 477 L HN 0.211 nan 8.230 nan 0.000 0.442 478 V N 1.634 121.538 119.914 -0.017 0.000 2.530 478 V HA 0.120 4.221 4.120 -0.031 0.000 0.282 478 V C -1.788 174.269 176.094 -0.063 0.000 1.048 478 V CA -1.163 61.108 62.300 -0.049 0.000 0.997 478 V CB 0.849 32.648 31.823 -0.040 0.000 0.987 478 V HN 0.056 nan 8.190 nan 0.000 0.477 479 P HA 0.157 nan 4.420 nan 0.000 0.230 479 P C 1.018 178.269 177.300 -0.083 0.000 1.791 479 P CA 0.848 63.902 63.100 -0.078 0.000 1.020 479 P CB 0.183 31.827 31.700 -0.093 0.000 1.977 480 G N 0.790 109.515 108.800 -0.124 0.000 2.353 480 G HA2 -0.293 3.649 3.960 -0.031 0.000 0.258 480 G HA3 -0.293 3.649 3.960 -0.031 0.000 0.258 480 G C 0.299 175.103 174.900 -0.160 0.000 1.013 480 G CA 0.191 45.169 45.100 -0.203 0.000 0.622 480 G HN 0.658 nan 8.290 nan 0.000 0.535 481 N N -1.240 117.428 118.700 -0.053 0.000 2.521 481 N HA 0.350 5.071 4.740 -0.031 0.000 0.269 481 N C 0.382 175.956 175.510 0.106 0.000 1.079 481 N CA 0.261 53.340 53.050 0.048 0.000 0.980 481 N CB 1.701 40.287 38.487 0.166 0.000 1.667 481 N HN 0.685 nan 8.380 nan 0.000 0.498 482 V N -0.124 119.843 119.914 0.089 0.000 3.432 482 V HA 0.486 4.588 4.120 -0.031 0.000 0.298 482 V C 1.227 177.369 176.094 0.080 0.000 1.464 482 V CA 0.698 63.065 62.300 0.112 0.000 1.046 482 V CB 0.189 32.013 31.823 0.003 0.000 0.887 482 V HN 0.897 nan 8.190 nan 0.000 0.441 483 G N 0.950 109.653 108.800 -0.162 0.000 2.184 483 G HA2 -0.177 3.764 3.960 -0.031 0.000 0.264 483 G HA3 -0.177 3.764 3.960 -0.031 0.000 0.264 483 G C 0.260 174.639 174.900 -0.869 0.000 0.975 483 G CA 0.964 45.428 45.100 -1.060 0.000 0.642 483 G HN 1.861 nan 8.290 nan 0.000 0.536 484 V N -4.533 115.066 119.914 -0.525 0.000 3.202 484 V HA 0.675 4.776 4.120 -0.031 0.000 0.306 484 V C 0.175 175.990 176.094 -0.466 0.000 1.283 484 V CA -1.623 60.319 62.300 -0.596 0.000 1.065 484 V CB 1.290 32.754 31.823 -0.598 0.000 1.079 484 V HN 0.123 nan 8.190 nan 0.000 0.448 485 N N 3.074 121.469 118.700 -0.508 0.000 2.359 485 N HA 0.136 4.857 4.740 -0.031 0.000 0.261 485 N C -1.596 173.591 175.510 -0.538 0.000 1.267 485 N CA -0.117 52.605 53.050 -0.547 0.000 0.864 485 N CB 1.549 39.762 38.487 -0.457 0.000 1.063 485 N HN 0.673 nan 8.380 nan 0.000 0.474 486 P HA -0.110 nan 4.420 nan 0.000 0.229 486 P C 1.318 178.484 177.300 -0.223 0.000 1.160 486 P CA 0.850 63.759 63.100 -0.319 0.000 0.777 486 P CB -0.042 31.506 31.700 -0.254 0.000 0.814 487 F N -0.273 119.454 119.950 -0.372 0.000 2.293 487 F HA -0.050 4.460 4.527 -0.030 0.000 0.300 487 F C 1.778 177.332 175.800 -0.410 0.000 1.086 487 F CA 0.407 58.059 58.000 -0.579 0.000 1.375 487 F CB -2.011 36.279 39.000 -1.183 0.000 1.045 487 F HN -0.312 nan 8.300 nan 0.000 0.516 488 V N 0.902 120.763 119.914 -0.088 0.000 2.343 488 V HA -0.275 3.827 4.120 -0.031 0.000 0.247 488 V C 2.462 178.649 176.094 0.154 0.000 1.051 488 V CA 2.482 64.831 62.300 0.081 0.000 1.036 488 V CB -1.202 30.610 31.823 -0.019 0.000 0.654 488 V HN 0.515 nan 8.190 nan 0.000 0.451 489 T N 0.252 114.885 114.554 0.132 0.000 2.746 489 T HA -0.114 4.217 4.350 -0.031 0.000 0.267 489 T C 1.813 176.553 174.700 0.066 0.000 1.039 489 T CA 1.701 63.931 62.100 0.216 0.000 1.142 489 T CB -0.257 68.731 68.868 0.200 0.000 0.866 489 T HN 0.348 nan 8.240 nan 0.000 0.444 490 I N 1.161 121.744 120.570 0.023 0.000 2.226 490 I HA -0.178 3.973 4.170 -0.031 0.000 0.245 490 I C 2.703 178.819 176.117 -0.001 0.000 1.100 490 I CA 1.141 62.447 61.300 0.010 0.000 1.374 490 I CB -0.699 37.310 38.000 0.015 0.000 1.057 490 I HN 0.253 nan 8.210 nan 0.000 0.413 491 T N 0.815 115.376 114.554 0.011 0.000 2.708 491 T HA -0.155 4.176 4.350 -0.031 0.000 0.266 491 T C 2.065 176.733 174.700 -0.054 0.000 1.037 491 T CA 1.503 63.596 62.100 -0.012 0.000 1.146 491 T CB -0.344 68.558 68.868 0.057 0.000 0.865 491 T HN 0.473 nan 8.240 nan 0.000 0.435 492 A N 1.040 123.811 122.820 -0.081 0.000 1.898 492 A HA 0.083 4.384 4.320 -0.031 0.000 0.216 492 A C 2.338 179.749 177.584 -0.289 0.000 1.181 492 A CA 0.992 52.885 52.037 -0.239 0.000 0.620 492 A CB -0.824 17.781 19.000 -0.659 0.000 0.819 492 A HN 0.445 nan 8.150 nan 0.000 0.442 493 L N -0.843 120.251 121.223 -0.214 0.000 2.046 493 L HA -0.215 4.106 4.340 -0.031 0.000 0.208 493 L C 3.115 179.898 176.870 -0.146 0.000 1.077 493 L CA 1.149 55.892 54.840 -0.160 0.000 0.747 493 L CB -0.512 41.509 42.059 -0.065 0.000 0.896 493 L HN 0.476 nan 8.230 nan 0.000 0.432 494 A N -0.541 122.217 122.820 -0.104 0.000 1.902 494 A HA -0.198 4.103 4.320 -0.031 0.000 0.217 494 A C 2.144 179.653 177.584 -0.125 0.000 1.181 494 A CA 1.395 53.383 52.037 -0.082 0.000 0.623 494 A CB -0.348 18.609 19.000 -0.071 0.000 0.818 494 A HN 0.360 nan 8.150 nan 0.000 0.443 495 E N -0.373 119.738 120.200 -0.148 0.000 2.058 495 E HA -0.228 4.103 4.350 -0.031 0.000 0.194 495 E C 2.220 178.579 176.600 -0.402 0.000 0.997 495 E CA 1.351 57.670 56.400 -0.135 0.000 0.801 495 E CB -0.404 29.308 29.700 0.021 0.000 0.746 495 E HN 0.700 nan 8.360 nan 0.000 0.450 496 R N 1.088 121.114 120.500 -0.791 0.000 2.080 496 R HA -0.146 4.175 4.340 -0.031 0.000 0.236 496 R C 1.916 178.004 176.300 -0.354 0.000 1.137 496 R CA 1.989 57.397 56.100 -1.152 0.000 0.943 496 R CB -0.265 29.543 30.300 -0.820 0.000 0.846 496 R HN 0.204 nan 8.270 nan 0.000 0.431 497 N N -0.412 118.209 118.700 -0.132 0.000 2.084 497 N HA -0.162 4.560 4.740 -0.031 0.000 0.190 497 N C 1.847 177.360 175.510 0.004 0.000 1.030 497 N CA 1.476 54.568 53.050 0.071 0.000 0.849 497 N CB -0.095 38.449 38.487 0.095 0.000 1.012 497 N HN 0.197 nan 8.380 nan 0.000 0.423 498 M N 0.947 120.514 119.600 -0.055 0.000 2.159 498 M HA -0.122 4.340 4.480 -0.031 0.000 0.263 498 M C 1.549 177.808 176.300 -0.068 0.000 1.063 498 M CA 1.245 56.502 55.300 -0.071 0.000 1.110 498 M CB -1.027 31.516 32.600 -0.096 0.000 1.374 498 M HN 0.102 nan 8.290 nan 0.000 0.411 499 D N 0.515 120.878 120.400 -0.062 0.000 2.092 499 D HA -0.192 4.429 4.640 -0.031 0.000 0.193 499 D C 1.975 178.241 176.300 -0.056 0.000 0.994 499 D CA 1.487 55.478 54.000 -0.015 0.000 0.828 499 D CB 0.083 40.929 40.800 0.076 0.000 0.963 499 D HN 0.160 nan 8.370 nan 0.000 0.450 500 K N 0.104 120.433 120.400 -0.119 0.000 2.025 500 K HA 0.011 4.312 4.320 -0.031 0.000 0.207 500 K C 2.276 178.764 176.600 -0.186 0.000 1.049 500 K CA 0.938 57.071 56.287 -0.256 0.000 0.933 500 K CB -0.496 31.610 32.500 -0.656 0.000 0.714 500 K HN 0.201 nan 8.250 nan 0.000 0.438 501 I N 0.244 120.742 120.570 -0.120 0.000 2.226 501 I HA -0.245 3.907 4.170 -0.031 0.000 0.245 501 I C 2.105 178.182 176.117 -0.067 0.000 1.100 501 I CA 1.157 62.406 61.300 -0.085 0.000 1.374 501 I CB -0.161 37.745 38.000 -0.158 0.000 1.057 501 I HN 0.142 nan 8.210 nan 0.000 0.413 502 I N 0.263 120.793 120.570 -0.066 0.000 2.252 502 I HA -0.269 3.882 4.170 -0.031 0.000 0.245 502 I C 2.668 178.766 176.117 -0.031 0.000 1.102 502 I CA 1.701 62.975 61.300 -0.043 0.000 1.385 502 I CB -0.280 37.691 38.000 -0.049 0.000 1.064 502 I HN 0.302 nan 8.210 nan 0.000 0.414 503 S N -0.968 114.707 115.700 -0.042 0.000 2.436 503 S HA -0.032 4.420 4.470 -0.031 0.000 0.228 503 S C 1.924 176.503 174.600 -0.035 0.000 1.014 503 S CA 1.043 59.223 58.200 -0.034 0.000 0.950 503 S CB -0.059 63.120 63.200 -0.036 0.000 0.784 503 S HN 0.284 nan 8.310 nan 0.000 0.504 504 S N 1.594 117.265 115.700 -0.049 0.000 2.460 504 S HA 0.137 4.588 4.470 -0.031 0.000 0.226 504 S C 1.082 175.684 174.600 0.003 0.000 1.057 504 S CA 0.675 58.853 58.200 -0.037 0.000 0.948 504 S CB -0.186 62.969 63.200 -0.075 0.000 0.822 504 S HN 0.513 nan 8.310 nan 0.000 0.512 505 D N 0.648 121.062 120.400 0.023 0.000 2.324 505 D HA 0.310 4.931 4.640 -0.031 0.000 0.212 505 D C 0.700 177.041 176.300 0.069 0.000 0.984 505 D CA 0.397 54.440 54.000 0.072 0.000 0.885 505 D CB 0.288 41.176 40.800 0.148 0.000 0.996 505 D HN 0.310 nan 8.370 nan 0.000 0.505 506 I N 0.000 120.598 120.570 0.047 0.000 2.984 506 I HA 0.000 4.151 4.170 -0.031 0.000 0.288 506 I CA 0.000 61.329 61.300 0.048 0.000 1.566 506 I CB 0.000 38.028 38.000 0.047 0.000 1.214 506 I HN 0.000 nan 8.210 nan 0.000 0.494