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 3h5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTENN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKXXXXXXXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 D N 0.780 121.147 120.400 -0.056 0.000 2.345 2 D HA 0.393 4.962 4.640 -0.118 0.000 0.247 2 D C -0.939 175.272 176.300 -0.148 0.000 1.108 2 D CA 0.861 54.875 54.000 0.023 0.000 0.894 2 D CB 0.671 41.489 40.800 0.031 0.000 1.203 2 D HN 0.071 nan 8.370 nan 0.000 0.430 3 Y N 0.520 120.962 120.300 0.237 0.000 2.524 3 Y HA 0.580 5.059 4.550 -0.119 0.000 0.344 3 Y C 0.079 176.119 175.900 0.233 0.000 1.012 3 Y CA -0.946 57.252 58.100 0.163 0.000 1.068 3 Y CB 1.962 40.467 38.460 0.075 0.000 1.249 3 Y HN 0.181 nan 8.280 nan 0.000 0.468 4 I N 2.501 123.233 120.570 0.270 0.000 2.722 4 I HA 0.304 4.404 4.170 -0.118 0.000 0.295 4 I C -1.566 174.636 176.117 0.142 0.000 1.161 4 I CA -1.168 60.263 61.300 0.219 0.000 1.032 4 I CB 1.625 39.707 38.000 0.137 0.000 1.244 4 I HN 0.530 nan 8.210 nan 0.000 0.421 5 L N 6.804 128.108 121.223 0.135 0.000 2.462 5 L HA 0.367 4.636 4.340 -0.118 0.000 0.272 5 L C 0.719 177.542 176.870 -0.078 0.000 1.166 5 L CA 0.533 55.394 54.840 0.035 0.000 0.880 5 L CB 0.716 42.806 42.059 0.051 0.000 1.142 5 L HN 0.670 nan 8.230 nan 0.000 0.473 6 G N 3.756 112.418 108.800 -0.229 0.000 2.353 6 G HA2 -0.013 3.876 3.960 -0.118 0.000 0.239 6 G HA3 -0.013 3.876 3.960 -0.118 0.000 0.239 6 G C 0.691 175.207 174.900 -0.641 0.000 1.295 6 G CA -0.337 44.351 45.100 -0.686 0.000 0.884 6 G HN 0.846 nan 8.290 nan 0.000 0.537 7 R N 1.200 121.444 120.500 -0.426 0.000 2.189 7 R HA -0.072 4.197 4.340 -0.118 0.000 0.223 7 R C 1.870 178.094 176.300 -0.127 0.000 1.092 7 R CA 1.435 57.440 56.100 -0.158 0.000 0.989 7 R CB -0.372 29.943 30.300 0.025 0.000 0.876 7 R HN 0.865 nan 8.270 nan 0.000 0.457 8 Y N -2.551 117.782 120.300 0.055 0.000 2.529 8 Y HA 0.292 4.773 4.550 -0.114 0.000 0.290 8 Y C 0.052 175.959 175.900 0.011 0.000 1.177 8 Y CA -0.889 57.238 58.100 0.045 0.000 1.305 8 Y CB -0.403 38.097 38.460 0.067 0.000 1.047 8 Y HN -0.319 nan 8.280 nan 0.000 0.522 9 V N 4.039 123.809 119.914 -0.239 0.000 2.488 9 V HA 0.191 4.240 4.120 -0.118 0.000 0.277 9 V C -0.004 176.008 176.094 -0.137 0.000 1.046 9 V CA -0.801 61.359 62.300 -0.232 0.000 0.986 9 V CB 0.638 32.265 31.823 -0.327 0.000 0.989 9 V HN 0.460 nan 8.190 nan 0.000 0.475 10 K N 5.969 126.298 120.400 -0.119 0.000 2.395 10 K HA 0.893 5.142 4.320 -0.118 0.000 0.247 10 K C -1.010 175.571 176.600 -0.032 0.000 0.973 10 K CA -0.935 55.324 56.287 -0.047 0.000 0.828 10 K CB 2.738 35.238 32.500 0.000 0.000 1.272 10 K HN 0.592 nan 8.250 nan 0.000 0.439 11 I N -2.442 118.158 120.570 0.050 0.000 2.934 11 I HA 0.882 4.981 4.170 -0.118 0.000 0.306 11 I C -1.342 174.922 176.117 0.245 0.000 1.110 11 I CA -1.263 60.142 61.300 0.175 0.000 1.019 11 I CB 2.433 40.530 38.000 0.161 0.000 1.227 11 I HN 0.831 nan 8.210 nan 0.000 0.434 12 A N 2.933 125.969 122.820 0.359 0.000 2.517 12 A HA 0.721 4.970 4.320 -0.118 0.000 0.297 12 A C -0.958 176.705 177.584 0.131 0.000 1.050 12 A CA -0.756 51.432 52.037 0.251 0.000 0.694 12 A CB 1.753 20.815 19.000 0.103 0.000 1.277 12 A HN 0.817 nan 8.150 nan 0.000 0.400 13 R N 1.051 121.578 120.500 0.045 0.000 2.401 13 R HA 0.508 4.777 4.340 -0.118 0.000 0.299 13 R C -1.442 174.790 176.300 -0.113 0.000 1.064 13 R CA 0.549 56.444 56.100 -0.342 0.000 1.000 13 R CB -0.056 30.191 30.300 -0.087 0.000 0.973 13 R HN 0.845 nan 8.270 nan 0.000 0.438 14 Y N 4.371 124.453 120.300 -0.364 0.000 2.424 14 Y HA 0.421 4.902 4.550 -0.116 0.000 0.323 14 Y C 0.356 176.215 175.900 -0.067 0.000 1.174 14 Y CA 0.361 58.361 58.100 -0.167 0.000 1.060 14 Y CB 1.432 39.821 38.460 -0.119 0.000 1.314 14 Y HN 0.937 nan 8.280 nan 0.000 0.439 15 G N 2.572 110.997 108.800 -0.624 0.000 2.574 15 G HA2 -0.338 3.551 3.960 -0.118 0.000 0.286 15 G HA3 -0.338 3.551 3.960 -0.118 0.000 0.286 15 G C 0.917 175.733 174.900 -0.139 0.000 1.212 15 G CA 0.711 45.575 45.100 -0.393 0.000 0.979 15 G HN 1.676 nan 8.290 nan 0.000 0.557 16 S N 0.366 116.063 115.700 -0.005 0.000 2.603 16 S HA 0.490 4.889 4.470 -0.118 0.000 0.220 16 S C 1.378 175.925 174.600 -0.088 0.000 0.967 16 S CA 1.183 59.361 58.200 -0.037 0.000 0.920 16 S CB 0.313 63.509 63.200 -0.008 0.000 0.773 16 S HN 2.176 nan 8.310 nan 0.000 0.529 17 G N -0.030 108.678 108.800 -0.153 0.000 3.551 17 G HA2 0.654 4.543 3.960 -0.118 0.000 0.174 17 G HA3 0.654 4.543 3.960 -0.118 0.000 0.174 17 G C -0.135 174.297 174.900 -0.781 0.000 1.280 17 G CA -0.009 44.891 45.100 -0.334 0.000 1.236 17 G HN 0.932 nan 8.290 nan 0.000 0.731 18 G N -1.212 107.010 108.800 -0.964 0.000 2.495 18 G HA2 0.536 4.425 3.960 -0.118 0.000 0.294 18 G HA3 0.536 4.425 3.960 -0.118 0.000 0.294 18 G C -1.909 172.778 174.900 -0.355 0.000 1.397 18 G CA -0.759 43.577 45.100 -1.273 0.000 0.790 18 G HN 0.552 nan 8.290 nan 0.000 0.486 19 L N -0.083 121.136 121.223 -0.007 0.000 2.331 19 L HA 0.760 5.029 4.340 -0.118 0.000 0.275 19 L C -0.413 176.676 176.870 0.364 0.000 1.022 19 L CA -1.129 53.836 54.840 0.208 0.000 0.812 19 L CB 2.068 44.175 42.059 0.079 0.000 1.257 19 L HN 0.280 nan 8.230 nan 0.000 0.435 20 V N 1.393 121.488 119.914 0.302 0.000 2.577 20 V HA 0.882 4.931 4.120 -0.118 0.000 0.303 20 V C 0.204 176.276 176.094 -0.037 0.000 1.042 20 V CA -0.397 62.009 62.300 0.177 0.000 0.872 20 V CB 1.232 33.261 31.823 0.345 0.000 0.998 20 V HN 1.009 nan 8.190 nan 0.000 0.423 21 G N 3.146 111.737 108.800 -0.349 0.000 2.699 21 G HA2 0.418 4.307 3.960 -0.118 0.000 0.686 21 G HA3 0.418 4.307 3.960 -0.118 0.000 0.686 21 G C -0.225 174.658 174.900 -0.029 0.000 1.301 21 G CA -0.283 44.593 45.100 -0.374 0.000 0.816 21 G HN 1.534 nan 8.290 nan 0.000 0.595 22 G N -0.764 108.067 108.800 0.051 0.000 2.591 22 G HA2 1.024 4.913 3.960 -0.118 0.000 0.306 22 G HA3 1.024 4.913 3.960 -0.118 0.000 0.306 22 G C 0.664 175.631 174.900 0.111 0.000 1.334 22 G CA 1.263 46.408 45.100 0.076 0.000 0.981 22 G HN 2.749 nan 8.290 nan 0.000 0.491 23 G N 0.291 109.146 108.800 0.092 0.000 2.508 23 G HA2 0.268 4.157 3.960 -0.118 0.000 0.220 23 G HA3 0.268 4.157 3.960 -0.118 0.000 0.220 23 G C 1.304 176.265 174.900 0.102 0.000 1.287 23 G CA 0.440 45.598 45.100 0.097 0.000 0.916 23 G HN 1.826 nan 8.290 nan 0.000 0.574 24 G N -0.212 108.650 108.800 0.104 0.000 2.462 24 G HA2 -0.043 3.846 3.960 -0.118 0.000 0.220 24 G HA3 -0.043 3.846 3.960 -0.118 0.000 0.220 24 G C 1.386 176.345 174.900 0.099 0.000 1.121 24 G CA 1.678 46.839 45.100 0.102 0.000 0.758 24 G HN 0.733 nan 8.290 nan 0.000 0.559 25 K N 0.459 120.928 120.400 0.114 0.000 2.404 25 K HA 0.108 4.357 4.320 -0.118 0.000 0.194 25 K C 0.611 177.373 176.600 0.270 0.000 1.023 25 K CA -0.302 56.071 56.287 0.142 0.000 1.094 25 K CB 0.395 32.958 32.500 0.105 0.000 0.841 25 K HN 0.390 nan 8.250 nan 0.000 0.523 26 E N 2.660 122.992 120.200 0.220 0.000 2.558 26 E HA -0.109 4.171 4.350 -0.118 0.000 0.255 26 E C -0.570 176.173 176.600 0.239 0.000 0.968 26 E CA 0.528 57.055 56.400 0.212 0.000 0.939 26 E CB 0.462 30.233 29.700 0.118 0.000 0.921 26 E HN 0.059 nan 8.360 nan 0.000 0.477 27 Q N 3.671 123.662 119.800 0.319 0.000 2.353 27 Q HA 0.183 4.452 4.340 -0.118 0.000 0.268 27 Q C -1.101 175.089 176.000 0.316 0.000 1.045 27 Q CA -0.834 55.170 55.803 0.335 0.000 0.811 27 Q CB 1.732 30.765 28.738 0.493 0.000 1.305 27 Q HN 0.551 nan 8.270 nan 0.000 0.447 28 Y N 1.500 121.880 120.300 0.133 0.000 2.335 28 Y HA 0.399 4.878 4.550 -0.118 0.000 0.339 28 Y C -0.951 174.993 175.900 0.073 0.000 0.987 28 Y CA -1.010 57.144 58.100 0.091 0.000 1.140 28 Y CB 1.171 39.684 38.460 0.088 0.000 1.173 28 Y HN 0.401 nan 8.280 nan 0.000 0.486 29 V N 6.802 126.459 119.914 -0.429 0.000 2.313 29 V HA 0.490 4.540 4.120 -0.118 0.000 0.278 29 V C 0.597 176.233 176.094 -0.764 0.000 1.017 29 V CA 0.607 62.640 62.300 -0.446 0.000 0.823 29 V CB 0.457 32.181 31.823 -0.166 0.000 1.010 29 V HN 1.041 nan 8.190 nan 0.000 0.443 30 E N 4.700 124.427 120.200 -0.788 0.000 2.274 30 E HA -0.060 4.219 4.350 -0.118 0.000 0.194 30 E C 1.080 177.519 176.600 -0.268 0.000 0.996 30 E CA 0.956 56.976 56.400 -0.633 0.000 0.840 30 E CB -0.111 29.416 29.700 -0.288 0.000 0.772 30 E HN 0.769 nan 8.360 nan 0.000 0.491 31 N N 0.845 119.433 118.700 -0.187 0.000 2.406 31 N HA 0.108 4.778 4.740 -0.118 0.000 0.251 31 N C 0.871 176.375 175.510 -0.010 0.000 1.069 31 N CA -0.217 52.787 53.050 -0.078 0.000 0.947 31 N CB 1.240 39.693 38.487 -0.057 0.000 1.111 31 N HN 0.208 nan 8.380 nan 0.000 0.497 32 L N 6.597 127.828 121.223 0.013 0.000 2.013 32 L HA -0.191 4.078 4.340 -0.118 0.000 0.212 32 L C 2.417 179.382 176.870 0.158 0.000 1.073 32 L CA 2.051 56.952 54.840 0.103 0.000 0.753 32 L CB -0.903 41.197 42.059 0.069 0.000 0.890 32 L HN 0.551 nan 8.230 nan 0.000 0.432 33 V N -1.227 118.733 119.914 0.076 0.000 2.343 33 V HA -0.243 3.806 4.120 -0.118 0.000 0.247 33 V C 2.484 178.600 176.094 0.037 0.000 1.051 33 V CA 2.547 64.878 62.300 0.052 0.000 1.036 33 V CB -0.858 30.980 31.823 0.025 0.000 0.654 33 V HN 0.480 nan 8.190 nan 0.000 0.451 34 L N -1.184 120.055 121.223 0.026 0.000 2.017 34 L HA -0.131 4.138 4.340 -0.118 0.000 0.208 34 L C 2.269 179.138 176.870 -0.001 0.000 1.073 34 L CA 2.573 57.406 54.840 -0.011 0.000 0.745 34 L CB -0.887 41.144 42.059 -0.048 0.000 0.894 34 L HN 0.710 nan 8.230 nan 0.000 0.432 35 W N 0.990 122.213 121.300 -0.129 0.000 2.355 35 W HA -0.202 4.386 4.660 -0.119 0.000 0.309 35 W C 2.368 178.848 176.519 -0.065 0.000 1.206 35 W CA 2.209 59.484 57.345 -0.117 0.000 1.284 35 W CB -0.221 29.180 29.460 -0.099 0.000 1.145 35 W HN 0.268 nan 8.180 nan 0.000 0.502 36 E N -0.155 120.009 120.200 -0.061 0.000 2.085 36 E HA -0.274 4.005 4.350 -0.118 0.000 0.194 36 E C 1.872 178.336 176.600 -0.228 0.000 0.994 36 E CA 1.534 57.796 56.400 -0.230 0.000 0.801 36 E CB -0.489 29.194 29.700 -0.029 0.000 0.743 36 E HN 0.284 nan 8.360 nan 0.000 0.453 37 N N 0.727 119.352 118.700 -0.125 0.000 2.166 37 N HA -0.113 4.556 4.740 -0.118 0.000 0.186 37 N C 1.847 177.293 175.510 -0.106 0.000 1.019 37 N CA 0.842 53.842 53.050 -0.082 0.000 0.856 37 N CB -0.156 38.311 38.487 -0.033 0.000 0.993 37 N HN 0.197 nan 8.380 nan 0.000 0.426 38 I N 0.656 121.124 120.570 -0.169 0.000 2.252 38 I HA -0.204 3.895 4.170 -0.118 0.000 0.245 38 I C 1.903 177.929 176.117 -0.152 0.000 1.102 38 I CA 0.779 61.995 61.300 -0.140 0.000 1.385 38 I CB -0.172 37.723 38.000 -0.175 0.000 1.064 38 I HN 0.041 nan 8.210 nan 0.000 0.414 39 I N 0.771 121.142 120.570 -0.331 0.000 2.179 39 I HA -0.311 3.788 4.170 -0.118 0.000 0.242 39 I C 2.467 178.515 176.117 -0.114 0.000 1.088 39 I CA 1.626 62.745 61.300 -0.303 0.000 1.357 39 I CB -0.390 37.280 38.000 -0.549 0.000 1.051 39 I HN 0.138 nan 8.210 nan 0.000 0.409 40 K N 0.148 120.480 120.400 -0.114 0.000 2.057 40 K HA -0.126 4.123 4.320 -0.118 0.000 0.207 40 K C 2.096 178.766 176.600 0.118 0.000 1.049 40 K CA 1.879 58.152 56.287 -0.023 0.000 0.931 40 K CB -0.329 32.150 32.500 -0.034 0.000 0.714 40 K HN 0.309 nan 8.250 nan 0.000 0.440 41 T N 0.978 115.585 114.554 0.089 0.000 2.737 41 T HA -0.129 4.151 4.350 -0.118 0.000 0.265 41 T C 2.043 176.900 174.700 0.262 0.000 1.038 41 T CA 1.332 63.508 62.100 0.128 0.000 1.144 41 T CB -0.322 68.491 68.868 -0.092 0.000 0.866 41 T HN 0.318 nan 8.240 nan 0.000 0.434 42 A N 0.721 123.656 122.820 0.192 0.000 1.940 42 A HA -0.158 4.091 4.320 -0.118 0.000 0.219 42 A C 2.091 179.820 177.584 0.242 0.000 1.176 42 A CA 1.787 53.956 52.037 0.220 0.000 0.631 42 A CB -1.142 17.913 19.000 0.093 0.000 0.814 42 A HN 0.621 nan 8.150 nan 0.000 0.446 43 Y N 0.229 120.564 120.300 0.059 0.000 2.207 43 Y HA -0.290 4.189 4.550 -0.118 0.000 0.287 43 Y C 2.426 178.338 175.900 0.020 0.000 1.156 43 Y CA 1.654 59.769 58.100 0.025 0.000 1.182 43 Y CB -0.652 37.800 38.460 -0.013 0.000 0.979 43 Y HN 0.377 nan 8.280 nan 0.000 0.521 44 C N -0.116 119.240 119.300 0.093 0.000 2.422 44 C HA -0.104 4.286 4.460 -0.118 0.000 0.286 44 C C 1.809 176.573 174.990 -0.375 0.000 1.412 44 C CA 0.722 59.647 59.018 -0.156 0.000 1.786 44 C CB -2.018 25.645 27.740 -0.129 0.000 1.835 44 C HN 0.523 nan 8.230 nan 0.000 0.533 45 F N -0.423 119.559 119.950 0.053 0.000 2.647 45 F HA 0.335 4.792 4.527 -0.117 0.000 0.300 45 F C 1.681 177.484 175.800 0.004 0.000 1.106 45 F CA -0.179 57.862 58.000 0.067 0.000 1.313 45 F CB -0.584 38.494 39.000 0.129 0.000 1.007 45 F HN 0.122 nan 8.300 nan 0.000 0.536 46 I N -0.107 120.479 120.570 0.027 0.000 2.179 46 I HA -0.192 3.907 4.170 -0.118 0.000 0.242 46 I C 1.574 177.688 176.117 -0.005 0.000 1.088 46 I CA 1.236 62.519 61.300 -0.027 0.000 1.357 46 I CB -0.362 37.545 38.000 -0.154 0.000 1.051 46 I HN 0.140 nan 8.210 nan 0.000 0.409 47 T N -0.158 114.377 114.554 -0.031 0.000 2.909 47 T HA 0.309 4.588 4.350 -0.118 0.000 0.286 47 T C -2.466 172.272 174.700 0.063 0.000 1.002 47 T CA -2.126 59.974 62.100 -0.001 0.000 1.074 47 T CB 1.279 70.123 68.868 -0.039 0.000 0.984 47 T HN -0.089 nan 8.240 nan 0.000 0.495 48 P HA 0.284 nan 4.420 nan 0.000 0.271 48 P C -0.911 176.467 177.300 0.131 0.000 1.233 48 P CA -0.198 62.978 63.100 0.128 0.000 0.764 48 P CB 0.454 32.203 31.700 0.082 0.000 0.825 49 S N 1.320 117.162 115.700 0.238 0.000 2.546 49 S HA 0.372 4.771 4.470 -0.118 0.000 0.272 49 S C -0.100 174.724 174.600 0.374 0.000 1.140 49 S CA -0.680 57.635 58.200 0.192 0.000 0.920 49 S CB 1.279 64.487 63.200 0.013 0.000 1.083 49 S HN 0.571 nan 8.310 nan 0.000 0.476 50 S N 1.828 117.686 115.700 0.263 0.000 2.580 50 S HA 0.156 4.555 4.470 -0.118 0.000 0.266 50 S C 0.969 175.814 174.600 0.408 0.000 1.354 50 S CA -0.275 58.135 58.200 0.350 0.000 1.008 50 S CB -0.046 63.275 63.200 0.202 0.000 0.898 50 S HN 0.795 nan 8.310 nan 0.000 0.555 51 Y N 2.274 122.745 120.300 0.286 0.000 2.114 51 Y HA -0.183 4.296 4.550 -0.119 0.000 0.282 51 Y C 2.501 178.408 175.900 0.012 0.000 1.165 51 Y CA 2.556 60.718 58.100 0.104 0.000 1.148 51 Y CB -1.106 37.167 38.460 -0.312 0.000 0.972 51 Y HN 0.791 nan 8.280 nan 0.000 0.504 52 T N 0.642 115.248 114.554 0.087 0.000 2.777 52 T HA -0.143 4.136 4.350 -0.118 0.000 0.266 52 T C 2.124 176.721 174.700 -0.170 0.000 1.040 52 T CA 1.334 63.389 62.100 -0.074 0.000 1.141 52 T CB -0.798 68.086 68.868 0.027 0.000 0.868 52 T HN 0.503 nan 8.240 nan 0.000 0.444 53 A N 1.629 124.397 122.820 -0.086 0.000 1.877 53 A HA 0.120 4.370 4.320 -0.118 0.000 0.216 53 A C 2.660 180.116 177.584 -0.214 0.000 1.186 53 A CA 1.909 53.878 52.037 -0.113 0.000 0.620 53 A CB -1.178 17.794 19.000 -0.046 0.000 0.822 53 A HN 0.507 nan 8.150 nan 0.000 0.443 54 A N -0.475 122.175 122.820 -0.283 0.000 1.902 54 A HA -0.048 4.201 4.320 -0.118 0.000 0.217 54 A C 2.127 179.403 177.584 -0.513 0.000 1.181 54 A CA 1.751 53.515 52.037 -0.454 0.000 0.623 54 A CB -0.669 17.775 19.000 -0.927 0.000 0.818 54 A HN 0.827 nan 8.150 nan 0.000 0.443 55 L N 0.159 120.882 121.223 -0.834 0.000 2.127 55 L HA -0.133 4.136 4.340 -0.118 0.000 0.211 55 L C 1.911 178.390 176.870 -0.651 0.000 1.089 55 L CA 2.363 56.410 54.840 -1.323 0.000 0.757 55 L CB -0.652 40.551 42.059 -1.426 0.000 0.899 55 L HN 0.514 nan 8.230 nan 0.000 0.434 56 E N -1.184 118.767 120.200 -0.414 0.000 2.338 56 E HA -0.142 4.137 4.350 -0.118 0.000 0.197 56 E C 1.564 178.048 176.600 -0.193 0.000 1.007 56 E CA 1.268 57.516 56.400 -0.253 0.000 0.849 56 E CB -0.026 29.566 29.700 -0.179 0.000 0.774 56 E HN 0.743 nan 8.360 nan 0.000 0.506 57 T N -2.631 111.802 114.554 -0.201 0.000 3.069 57 T HA 0.396 4.675 4.350 -0.118 0.000 0.252 57 T C 0.557 175.212 174.700 -0.075 0.000 1.053 57 T CA -0.145 61.888 62.100 -0.113 0.000 0.964 57 T CB 0.553 69.369 68.868 -0.086 0.000 1.005 57 T HN 0.048 nan 8.240 nan 0.000 0.532 58 A N 1.763 124.500 122.820 -0.137 0.000 2.327 58 A HA 0.597 4.847 4.320 -0.118 0.000 0.283 58 A C 0.656 178.206 177.584 -0.057 0.000 1.127 58 A CA -0.671 51.336 52.037 -0.050 0.000 0.810 58 A CB 0.185 19.160 19.000 -0.041 0.000 1.066 58 A HN 0.254 nan 8.150 nan 0.000 0.492 59 N N 1.023 119.713 118.700 -0.016 0.000 2.378 59 N HA 0.211 4.880 4.740 -0.118 0.000 0.243 59 N C -0.428 175.075 175.510 -0.011 0.000 1.137 59 N CA -0.111 52.923 53.050 -0.027 0.000 0.862 59 N CB -0.560 37.909 38.487 -0.030 0.000 1.116 59 N HN 0.669 nan 8.380 nan 0.000 0.499 60 I N -3.469 117.106 120.570 0.008 0.000 2.785 60 I HA 0.707 4.807 4.170 -0.118 0.000 0.302 60 I C -2.433 173.703 176.117 0.032 0.000 1.069 60 I CA -2.607 58.715 61.300 0.036 0.000 1.045 60 I CB 1.465 39.514 38.000 0.081 0.000 1.236 60 I HN -0.218 nan 8.210 nan 0.000 0.429 61 P HA 0.052 nan 4.420 nan 0.000 0.267 61 P C 0.401 177.744 177.300 0.073 0.000 1.200 61 P CA -0.000 63.121 63.100 0.035 0.000 0.772 61 P CB 0.683 32.405 31.700 0.036 0.000 0.855 62 E N 2.372 122.601 120.200 0.049 0.000 2.160 62 E HA -0.278 4.001 4.350 -0.118 0.000 0.195 62 E C 2.018 178.728 176.600 0.184 0.000 0.991 62 E CA 1.898 58.354 56.400 0.094 0.000 0.810 62 E CB -0.096 29.633 29.700 0.049 0.000 0.742 62 E HN 0.420 nan 8.360 nan 0.000 0.466 63 K N 0.961 121.438 120.400 0.129 0.000 2.057 63 K HA -0.179 4.070 4.320 -0.118 0.000 0.207 63 K C 1.684 178.367 176.600 0.138 0.000 1.049 63 K CA 1.788 58.150 56.287 0.125 0.000 0.931 63 K CB -0.785 31.762 32.500 0.079 0.000 0.714 63 K HN 0.198 nan 8.250 nan 0.000 0.440 64 D N -0.737 119.740 120.400 0.128 0.000 2.117 64 D HA -0.064 4.506 4.640 -0.118 0.000 0.198 64 D C 1.803 178.197 176.300 0.156 0.000 0.982 64 D CA 1.099 55.166 54.000 0.112 0.000 0.828 64 D CB -0.326 40.525 40.800 0.084 0.000 0.967 64 D HN 0.431 nan 8.370 nan 0.000 0.464 65 F N 1.604 121.593 119.950 0.064 0.000 2.095 65 F HA -0.247 4.210 4.527 -0.117 0.000 0.298 65 F C 2.657 178.575 175.800 0.197 0.000 1.104 65 F CA 1.662 59.715 58.000 0.087 0.000 1.232 65 F CB -0.261 38.734 39.000 -0.008 0.000 0.987 65 F HN -0.153 nan 8.300 nan 0.000 0.475 66 S N 0.374 116.333 115.700 0.431 0.000 2.359 66 S HA -0.245 4.154 4.470 -0.118 0.000 0.224 66 S C 1.991 176.752 174.600 0.268 0.000 1.035 66 S CA 1.892 60.355 58.200 0.437 0.000 1.018 66 S CB -0.564 62.842 63.200 0.343 0.000 0.876 66 S HN 0.510 nan 8.310 nan 0.000 0.448 67 N N 0.740 119.540 118.700 0.167 0.000 2.120 67 N HA -0.051 4.618 4.740 -0.118 0.000 0.188 67 N C 1.953 177.520 175.510 0.094 0.000 1.024 67 N CA 1.475 54.592 53.050 0.110 0.000 0.852 67 N CB -1.037 37.493 38.487 0.072 0.000 1.003 67 N HN 0.477 nan 8.380 nan 0.000 0.424 68 C N 0.344 119.674 119.300 0.051 0.000 2.446 68 C HA -0.040 4.349 4.460 -0.118 0.000 0.277 68 C C 2.513 177.524 174.990 0.035 0.000 1.275 68 C CA -0.182 58.854 59.018 0.030 0.000 1.727 68 C CB -1.464 26.247 27.740 -0.048 0.000 2.010 68 C HN 0.371 nan 8.230 nan 0.000 0.486 69 F N 2.074 121.898 119.950 -0.210 0.000 2.095 69 F HA -0.174 4.283 4.527 -0.116 0.000 0.298 69 F C 2.590 178.290 175.800 -0.166 0.000 1.104 69 F CA 1.685 59.544 58.000 -0.236 0.000 1.232 69 F CB -0.397 38.542 39.000 -0.101 0.000 0.987 69 F HN 0.107 nan 8.300 nan 0.000 0.475 70 R N -0.895 119.608 120.500 0.004 0.000 2.081 70 R HA -0.183 4.086 4.340 -0.118 0.000 0.235 70 R C 2.276 178.471 176.300 -0.176 0.000 1.131 70 R CA 1.812 57.846 56.100 -0.111 0.000 0.960 70 R CB -0.981 29.338 30.300 0.032 0.000 0.856 70 R HN 0.431 nan 8.270 nan 0.000 0.436 71 F N 1.628 121.465 119.950 -0.188 0.000 2.095 71 F HA -0.187 4.270 4.527 -0.118 0.000 0.298 71 F C 1.849 177.493 175.800 -0.260 0.000 1.104 71 F CA 1.489 59.381 58.000 -0.180 0.000 1.232 71 F CB -0.257 38.698 39.000 -0.075 0.000 0.987 71 F HN -0.104 nan 8.300 nan 0.000 0.475 72 L N 0.317 121.380 121.223 -0.266 0.000 2.046 72 L HA -0.229 4.040 4.340 -0.118 0.000 0.208 72 L C 2.600 179.127 176.870 -0.571 0.000 1.077 72 L CA 1.942 56.578 54.840 -0.341 0.000 0.747 72 L CB -0.763 41.190 42.059 -0.176 0.000 0.896 72 L HN 0.162 nan 8.230 nan 0.000 0.432 73 K N 0.506 120.486 120.400 -0.700 0.000 2.057 73 K HA -0.240 4.009 4.320 -0.118 0.000 0.206 73 K C 2.089 178.299 176.600 -0.650 0.000 1.050 73 K CA 1.555 57.435 56.287 -0.677 0.000 0.935 73 K CB -0.007 31.954 32.500 -0.898 0.000 0.715 73 K HN 0.273 nan 8.250 nan 0.000 0.439 74 E N 0.324 120.121 120.200 -0.673 0.000 2.110 74 E HA -0.192 4.087 4.350 -0.118 0.000 0.193 74 E C 1.094 177.003 176.600 -1.153 0.000 0.988 74 E CA 1.213 57.174 56.400 -0.733 0.000 0.804 74 E CB 0.028 29.428 29.700 -0.500 0.000 0.745 74 E HN 0.336 nan 8.360 nan 0.000 0.458 75 N N -0.192 117.786 118.700 -1.204 0.000 2.398 75 N HA -0.020 4.649 4.740 -0.118 0.000 0.188 75 N C -0.491 174.342 175.510 -1.128 0.000 1.122 75 N CA 0.420 52.638 53.050 -1.387 0.000 0.866 75 N CB 0.264 37.544 38.487 -2.011 0.000 0.970 75 N HN 0.135 nan 8.380 nan 0.000 0.462 76 F N -1.164 118.504 119.950 -0.471 0.000 3.093 76 F HA -0.243 4.212 4.527 -0.119 0.000 0.287 76 F C 0.690 176.523 175.800 0.054 0.000 0.882 76 F CA -0.096 57.803 58.000 -0.169 0.000 1.063 76 F CB -2.801 36.156 39.000 -0.073 0.000 1.097 76 F HN 0.029 nan 8.300 nan 0.000 0.604 77 F N 0.281 120.217 119.950 -0.024 0.000 2.293 77 F HA 0.181 4.636 4.527 -0.121 0.000 0.297 77 F C 1.778 177.513 175.800 -0.108 0.000 1.089 77 F CA 0.429 58.396 58.000 -0.056 0.000 1.377 77 F CB -0.221 38.692 39.000 -0.145 0.000 1.051 77 F HN 0.151 nan 8.300 nan 0.000 0.511 78 I N 0.108 120.690 120.570 0.019 0.000 2.493 78 I HA 0.587 4.686 4.170 -0.118 0.000 0.298 78 I C -0.502 175.652 176.117 0.062 0.000 0.998 78 I CA -1.084 60.187 61.300 -0.049 0.000 1.137 78 I CB 1.936 39.737 38.000 -0.330 0.000 1.310 78 I HN -0.007 nan 8.210 nan 0.000 0.445 79 I N 2.264 122.923 120.570 0.149 0.000 2.934 79 I HA 0.700 4.799 4.170 -0.118 0.000 0.306 79 I C -2.796 173.331 176.117 0.018 0.000 1.110 79 I CA -2.848 58.546 61.300 0.157 0.000 1.019 79 I CB 1.898 40.028 38.000 0.217 0.000 1.227 79 I HN 0.271 nan 8.210 nan 0.000 0.434 80 P HA 0.014 nan 4.420 nan 0.000 0.261 80 P C 0.969 178.048 177.300 -0.368 0.000 1.173 80 P CA 0.520 63.239 63.100 -0.636 0.000 0.760 80 P CB 0.763 31.791 31.700 -1.120 0.000 0.783 81 G N 3.209 111.863 108.800 -0.243 0.000 2.505 81 G HA2 -0.387 3.502 3.960 -0.118 0.000 0.220 81 G HA3 -0.387 3.502 3.960 -0.118 0.000 0.220 81 G C 1.571 176.462 174.900 -0.014 0.000 1.145 81 G CA 1.174 46.234 45.100 -0.067 0.000 0.761 81 G HN 0.585 nan 8.290 nan 0.000 0.571 82 E N -0.012 120.161 120.200 -0.044 0.000 2.333 82 E HA -0.092 4.187 4.350 -0.118 0.000 0.198 82 E C 1.997 178.742 176.600 0.242 0.000 1.007 82 E CA 0.999 57.445 56.400 0.077 0.000 0.845 82 E CB -0.658 29.083 29.700 0.068 0.000 0.766 82 E HN 0.602 nan 8.360 nan 0.000 0.507 83 Y N 0.071 120.358 120.300 -0.022 0.000 2.561 83 Y HA 0.117 4.597 4.550 -0.117 0.000 0.291 83 Y C 1.871 177.776 175.900 0.009 0.000 1.141 83 Y CA 0.688 58.771 58.100 -0.029 0.000 1.303 83 Y CB -0.195 38.249 38.460 -0.027 0.000 1.015 83 Y HN 0.262 nan 8.280 nan 0.000 0.547 84 N N 0.475 119.293 118.700 0.196 0.000 2.230 84 N HA -0.001 4.668 4.740 -0.118 0.000 0.202 84 N C 0.242 175.834 175.510 0.138 0.000 1.119 84 N CA 0.338 53.484 53.050 0.161 0.000 0.851 84 N CB -0.508 38.061 38.487 0.136 0.000 0.990 84 N HN 0.317 nan 8.380 nan 0.000 0.497 85 N N 0.096 118.871 118.700 0.125 0.000 3.034 85 N HA 0.379 5.048 4.740 -0.118 0.000 0.265 85 N C -0.589 174.995 175.510 0.122 0.000 1.166 85 N CA 0.042 53.156 53.050 0.105 0.000 1.081 85 N CB -0.175 38.362 38.487 0.084 0.000 1.378 85 N HN 0.281 nan 8.380 nan 0.000 0.520 86 S N -1.968 113.826 115.700 0.157 0.000 2.625 86 S HA 0.811 5.211 4.470 -0.118 0.000 0.271 86 S C 0.208 174.894 174.600 0.144 0.000 1.161 86 S CA -0.188 58.126 58.200 0.190 0.000 0.820 86 S CB 0.492 63.911 63.200 0.365 0.000 1.137 86 S HN 0.891 nan 8.310 nan 0.000 0.470 87 T N -0.305 114.313 114.554 0.107 0.000 2.919 87 T HA 0.596 4.875 4.350 -0.118 0.000 0.302 87 T C 1.321 176.045 174.700 0.041 0.000 1.031 87 T CA 0.167 62.302 62.100 0.058 0.000 1.127 87 T CB -0.284 68.601 68.868 0.029 0.000 0.952 87 T HN 1.085 nan 8.240 nan 0.000 0.540 88 E N 2.366 122.585 120.200 0.032 0.000 2.331 88 E HA -0.143 4.136 4.350 -0.118 0.000 0.199 88 E C 1.851 178.434 176.600 -0.029 0.000 1.008 88 E CA 1.437 57.843 56.400 0.010 0.000 0.843 88 E CB -0.538 29.172 29.700 0.017 0.000 0.761 88 E HN 0.698 nan 8.360 nan 0.000 0.507 89 N N 0.679 119.360 118.700 -0.031 0.000 2.412 89 N HA -0.040 4.630 4.740 -0.118 0.000 0.184 89 N C 0.334 175.786 175.510 -0.095 0.000 1.101 89 N CA -0.051 52.967 53.050 -0.054 0.000 0.881 89 N CB -0.110 38.356 38.487 -0.034 0.000 0.969 89 N HN 0.413 nan 8.380 nan 0.000 0.459 90 N N 1.778 120.411 118.700 -0.111 0.000 2.454 90 N HA -0.074 4.595 4.740 -0.118 0.000 0.260 90 N C 1.269 176.600 175.510 -0.297 0.000 1.218 90 N CA 0.057 52.997 53.050 -0.184 0.000 0.904 90 N CB 0.692 39.060 38.487 -0.198 0.000 1.065 90 N HN 0.292 nan 8.380 nan 0.000 0.462 91 R N 3.405 123.669 120.500 -0.394 0.000 2.159 91 R HA -0.169 4.100 4.340 -0.118 0.000 0.237 91 R C 0.403 176.370 176.300 -0.555 0.000 1.131 91 R CA 1.622 57.418 56.100 -0.506 0.000 0.982 91 R CB -0.390 29.524 30.300 -0.642 0.000 0.868 91 R HN 0.571 nan 8.270 nan 0.000 0.453 92 Y N 1.698 121.792 120.300 -0.344 0.000 2.468 92 Y HA 0.175 4.652 4.550 -0.121 0.000 0.268 92 Y C 2.315 177.770 175.900 -0.742 0.000 1.177 92 Y CA -0.018 57.815 58.100 -0.445 0.000 1.265 92 Y CB 0.262 38.506 38.460 -0.360 0.000 1.103 92 Y HN 0.220 nan 8.280 nan 0.000 0.522 93 S N 0.011 115.365 115.700 -0.577 0.000 2.402 93 S HA -0.241 4.158 4.470 -0.118 0.000 0.233 93 S C 2.032 176.548 174.600 -0.140 0.000 1.030 93 S CA 1.008 58.947 58.200 -0.435 0.000 1.003 93 S CB -0.100 62.976 63.200 -0.207 0.000 0.813 93 S HN 0.290 nan 8.310 nan 0.000 0.477 94 R N 1.939 122.372 120.500 -0.111 0.000 2.075 94 R HA 0.119 4.388 4.340 -0.118 0.000 0.232 94 R C 2.080 178.351 176.300 -0.048 0.000 1.126 94 R CA 1.413 57.489 56.100 -0.041 0.000 0.963 94 R CB -1.572 28.703 30.300 -0.042 0.000 0.858 94 R HN 0.668 nan 8.270 nan 0.000 0.435 95 N N 0.133 118.777 118.700 -0.094 0.000 2.205 95 N HA -0.132 4.537 4.740 -0.118 0.000 0.186 95 N C 1.409 176.702 175.510 -0.362 0.000 1.015 95 N CA 0.666 53.561 53.050 -0.260 0.000 0.862 95 N CB -0.164 38.209 38.487 -0.190 0.000 0.986 95 N HN 0.023 nan 8.380 nan 0.000 0.429 96 F N 1.364 121.164 119.950 -0.250 0.000 2.126 96 F HA -0.102 4.352 4.527 -0.121 0.000 0.299 96 F C 2.009 177.751 175.800 -0.098 0.000 1.096 96 F CA 0.779 58.716 58.000 -0.105 0.000 1.255 96 F CB -0.864 38.161 39.000 0.041 0.000 0.997 96 F HN 0.019 nan 8.300 nan 0.000 0.479 97 L N -1.182 120.123 121.223 0.138 0.000 2.093 97 L HA -0.229 4.040 4.340 -0.118 0.000 0.208 97 L C 2.478 179.264 176.870 -0.141 0.000 1.085 97 L CA 1.557 56.453 54.840 0.094 0.000 0.755 97 L CB -0.960 41.212 42.059 0.188 0.000 0.904 97 L HN 0.151 nan 8.230 nan 0.000 0.435 98 H N -0.457 118.471 119.070 -0.237 0.000 2.290 98 H HA -0.237 4.254 4.556 -0.109 0.000 0.298 98 H C 2.140 177.377 175.328 -0.151 0.000 1.087 98 H CA 2.159 58.071 56.048 -0.227 0.000 1.291 98 H CB -0.216 29.396 29.762 -0.250 0.000 1.369 98 H HN 0.203 nan 8.280 nan 0.000 0.492 99 Y N 0.935 121.065 120.300 -0.284 0.000 2.165 99 Y HA -0.219 4.258 4.550 -0.121 0.000 0.286 99 Y C 2.818 178.521 175.900 -0.327 0.000 1.155 99 Y CA 1.366 59.164 58.100 -0.503 0.000 1.164 99 Y CB -1.098 37.037 38.460 -0.542 0.000 0.978 99 Y HN 0.390 nan 8.280 nan 0.000 0.513 100 Q N -0.063 119.675 119.800 -0.103 0.000 2.077 100 Q HA -0.214 4.055 4.340 -0.118 0.000 0.206 100 Q C 2.421 178.319 176.000 -0.169 0.000 0.989 100 Q CA 2.332 58.108 55.803 -0.046 0.000 0.853 100 Q CB -0.437 28.402 28.738 0.168 0.000 0.907 100 Q HN 0.614 nan 8.270 nan 0.000 0.418 101 S N -0.733 114.641 115.700 -0.543 0.000 2.474 101 S HA -0.132 4.267 4.470 -0.118 0.000 0.235 101 S C 1.151 175.489 174.600 -0.438 0.000 0.997 101 S CA 0.700 58.503 58.200 -0.661 0.000 0.949 101 S CB -0.215 62.383 63.200 -1.003 0.000 0.766 101 S HN 0.393 nan 8.310 nan 0.000 0.517 102 Y N 1.622 121.782 120.300 -0.232 0.000 2.493 102 Y HA 0.426 4.904 4.550 -0.120 0.000 0.275 102 Y C 1.763 177.226 175.900 -0.728 0.000 1.183 102 Y CA -0.206 57.769 58.100 -0.208 0.000 1.258 102 Y CB 0.031 38.489 38.460 -0.004 0.000 1.108 102 Y HN 0.387 nan 8.280 nan 0.000 0.521 103 G N 0.405 108.591 108.800 -1.024 0.000 2.168 103 G HA2 -0.237 3.652 3.960 -0.118 0.000 0.257 103 G HA3 -0.237 3.652 3.960 -0.118 0.000 0.257 103 G C 0.288 174.898 174.900 -0.484 0.000 0.997 103 G CA 0.160 44.431 45.100 -1.381 0.000 0.708 103 G HN 0.613 nan 8.290 nan 0.000 0.520 104 A N -0.553 122.091 122.820 -0.293 0.000 2.269 104 A HA 0.722 4.971 4.320 -0.118 0.000 0.319 104 A C 0.363 177.671 177.584 -0.460 0.000 1.110 104 A CA -0.076 51.795 52.037 -0.277 0.000 0.847 104 A CB 0.712 19.567 19.000 -0.241 0.000 1.161 104 A HN 0.676 nan 8.150 nan 0.000 0.497 105 N N 0.994 119.238 118.700 -0.760 0.000 2.420 105 N HA 0.301 4.970 4.740 -0.118 0.000 0.249 105 N C -2.159 172.932 175.510 -0.699 0.000 1.033 105 N CA -2.243 50.082 53.050 -1.207 0.000 0.944 105 N CB 1.237 38.962 38.487 -1.271 0.000 1.113 105 N HN 0.119 nan 8.380 nan 0.000 0.502 106 P HA -0.105 nan 4.420 nan 0.000 0.218 106 P C 1.406 178.220 177.300 -0.810 0.000 1.149 106 P CA 0.549 63.223 63.100 -0.710 0.000 0.817 106 P CB 0.467 31.539 31.700 -1.046 0.000 0.785 107 V N -0.421 119.101 119.914 -0.654 0.000 2.407 107 V HA -0.206 3.843 4.120 -0.118 0.000 0.248 107 V C 2.408 178.341 176.094 -0.269 0.000 1.055 107 V CA 1.572 63.658 62.300 -0.357 0.000 1.049 107 V CB -1.043 30.659 31.823 -0.201 0.000 0.662 107 V HN 0.078 nan 8.190 nan 0.000 0.455 108 L N -0.935 120.094 121.223 -0.324 0.000 2.072 108 L HA -0.081 4.188 4.340 -0.118 0.000 0.205 108 L C 2.464 179.165 176.870 -0.282 0.000 1.079 108 L CA 0.824 55.508 54.840 -0.260 0.000 0.752 108 L CB -0.703 41.202 42.059 -0.256 0.000 0.906 108 L HN 0.192 nan 8.230 nan 0.000 0.436 109 V N -0.157 119.516 119.914 -0.402 0.000 2.255 109 V HA -0.343 3.706 4.120 -0.118 0.000 0.247 109 V C 2.525 178.390 176.094 -0.382 0.000 1.051 109 V CA 2.036 64.036 62.300 -0.500 0.000 1.018 109 V CB -0.613 30.602 31.823 -1.013 0.000 0.641 109 V HN 0.412 nan 8.190 nan 0.000 0.445 110 Q N 0.390 120.012 119.800 -0.296 0.000 2.112 110 Q HA -0.273 3.996 4.340 -0.118 0.000 0.206 110 Q C 1.845 177.770 176.000 -0.125 0.000 0.987 110 Q CA 2.458 58.181 55.803 -0.134 0.000 0.858 110 Q CB -0.648 28.137 28.738 0.077 0.000 0.905 110 Q HN 0.772 nan 8.270 nan 0.000 0.420 111 D N -0.764 119.566 120.400 -0.118 0.000 2.117 111 D HA -0.159 4.410 4.640 -0.118 0.000 0.197 111 D C 1.455 177.699 176.300 -0.095 0.000 0.987 111 D CA 1.380 55.328 54.000 -0.086 0.000 0.829 111 D CB 0.098 40.848 40.800 -0.084 0.000 0.961 111 D HN 0.230 nan 8.370 nan 0.000 0.460 112 K N -0.340 119.983 120.400 -0.129 0.000 2.057 112 K HA -0.099 4.150 4.320 -0.118 0.000 0.207 112 K C 2.259 178.799 176.600 -0.100 0.000 1.049 112 K CA 0.931 57.145 56.287 -0.121 0.000 0.931 112 K CB -0.132 32.276 32.500 -0.153 0.000 0.714 112 K HN 0.261 nan 8.250 nan 0.000 0.440 113 L N 1.013 122.168 121.223 -0.112 0.000 2.027 113 L HA -0.163 4.106 4.340 -0.118 0.000 0.206 113 L C 2.596 179.429 176.870 -0.062 0.000 1.074 113 L CA 1.193 55.983 54.840 -0.084 0.000 0.745 113 L CB -0.431 41.562 42.059 -0.110 0.000 0.898 113 L HN 0.157 nan 8.230 nan 0.000 0.433 114 K N 0.331 120.688 120.400 -0.072 0.000 2.113 114 K HA -0.185 4.064 4.320 -0.118 0.000 0.208 114 K C 1.371 177.962 176.600 -0.015 0.000 1.047 114 K CA 1.538 57.805 56.287 -0.034 0.000 0.928 114 K CB 0.039 32.527 32.500 -0.021 0.000 0.716 114 K HN 0.332 nan 8.250 nan 0.000 0.446 115 N N 0.015 118.700 118.700 -0.025 0.000 2.270 115 N HA 0.071 4.740 4.740 -0.118 0.000 0.198 115 N C -0.420 175.087 175.510 -0.005 0.000 1.117 115 N CA 0.216 53.258 53.050 -0.014 0.000 0.845 115 N CB 0.831 39.304 38.487 -0.022 0.000 0.980 115 N HN 0.160 nan 8.380 nan 0.000 0.486 116 A N 0.852 123.670 122.820 -0.003 0.000 2.286 116 A HA 0.453 4.702 4.320 -0.118 0.000 0.286 116 A C 0.248 177.857 177.584 0.042 0.000 1.097 116 A CA -0.369 51.679 52.037 0.018 0.000 0.821 116 A CB 1.061 20.071 19.000 0.018 0.000 1.076 116 A HN 0.096 nan 8.150 nan 0.000 0.490 117 K N 1.055 121.496 120.400 0.069 0.000 2.426 117 K HA 0.601 4.850 4.320 -0.118 0.000 0.254 117 K C -1.989 174.682 176.600 0.119 0.000 0.936 117 K CA -0.400 55.937 56.287 0.083 0.000 0.801 117 K CB 1.759 34.310 32.500 0.085 0.000 1.139 117 K HN 0.429 nan 8.250 nan 0.000 0.424 118 V N 4.238 124.217 119.914 0.108 0.000 2.483 118 V HA 0.302 4.351 4.120 -0.118 0.000 0.297 118 V C -0.416 175.737 176.094 0.098 0.000 1.027 118 V CA -1.024 61.356 62.300 0.133 0.000 0.855 118 V CB 1.737 33.631 31.823 0.120 0.000 0.995 118 V HN 0.538 nan 8.190 nan 0.000 0.424 119 V N 5.893 125.877 119.914 0.116 0.000 2.498 119 V HA 0.359 4.409 4.120 -0.118 0.000 0.279 119 V C 0.064 176.150 176.094 -0.014 0.000 1.048 119 V CA -0.328 61.956 62.300 -0.026 0.000 0.967 119 V CB 1.444 33.103 31.823 -0.273 0.000 0.988 119 V HN 0.580 nan 8.190 nan 0.000 0.473 120 I N 6.375 126.918 120.570 -0.044 0.000 2.310 120 I HA 0.243 4.342 4.170 -0.118 0.000 0.287 120 I C -0.237 175.835 176.117 -0.075 0.000 1.073 120 I CA -0.482 60.805 61.300 -0.022 0.000 1.216 120 I CB 1.018 39.018 38.000 0.001 0.000 1.415 120 I HN 0.400 nan 8.210 nan 0.000 0.480 121 L N 6.837 128.007 121.223 -0.088 0.000 2.302 121 L HA 0.682 4.952 4.340 -0.118 0.000 0.285 121 L C 0.363 177.200 176.870 -0.054 0.000 1.090 121 L CA 0.290 55.052 54.840 -0.131 0.000 0.866 121 L CB 0.189 42.128 42.059 -0.201 0.000 1.244 121 L HN 0.793 nan 8.230 nan 0.000 0.435 122 G N 3.240 112.018 108.800 -0.037 0.000 3.438 122 G HA2 -0.130 3.759 3.960 -0.118 0.000 0.684 122 G HA3 -0.130 3.759 3.960 -0.118 0.000 0.684 122 G C -0.284 174.631 174.900 0.026 0.000 1.192 122 G CA -0.463 44.639 45.100 0.003 0.000 1.013 122 G HN 0.607 nan 8.290 nan 0.000 0.530 123 C N 3.422 122.752 119.300 0.050 0.000 2.557 123 C HA 0.671 5.060 4.460 -0.118 0.000 0.281 123 C C 1.795 176.855 174.990 0.117 0.000 1.490 123 C CA 0.180 59.243 59.018 0.076 0.000 1.771 123 C CB -0.745 27.057 27.740 0.102 0.000 2.887 123 C HN 1.167 nan 8.230 nan 0.000 0.527 124 G N 0.606 109.465 108.800 0.099 0.000 2.829 124 G HA2 0.437 4.326 3.960 -0.118 0.000 0.173 124 G HA3 0.437 4.326 3.960 -0.118 0.000 0.173 124 G C 1.323 176.271 174.900 0.080 0.000 1.476 124 G CA 0.627 45.799 45.100 0.121 0.000 1.072 124 G HN 0.363 nan 8.290 nan 0.000 0.577 125 G N -0.291 108.581 108.800 0.120 0.000 2.440 125 G HA2 -0.148 3.741 3.960 -0.118 0.000 0.218 125 G HA3 -0.148 3.741 3.960 -0.118 0.000 0.218 125 G C 1.602 176.595 174.900 0.155 0.000 1.154 125 G CA 1.030 46.205 45.100 0.124 0.000 0.767 125 G HN 0.320 nan 8.290 nan 0.000 0.552 126 I N 1.607 122.274 120.570 0.163 0.000 2.233 126 I HA -0.046 4.053 4.170 -0.118 0.000 0.243 126 I C 3.083 179.260 176.117 0.100 0.000 1.093 126 I CA 1.414 62.798 61.300 0.140 0.000 1.380 126 I CB -1.589 36.487 38.000 0.126 0.000 1.067 126 I HN 0.242 nan 8.210 nan 0.000 0.413 127 G N 1.132 109.973 108.800 0.067 0.000 2.422 127 G HA2 -0.255 3.634 3.960 -0.118 0.000 0.218 127 G HA3 -0.255 3.634 3.960 -0.118 0.000 0.218 127 G C 1.537 176.432 174.900 -0.010 0.000 1.146 127 G CA 0.491 45.612 45.100 0.034 0.000 0.769 127 G HN 0.380 nan 8.290 nan 0.000 0.547 128 N N -0.101 118.561 118.700 -0.064 0.000 2.018 128 N HA -0.141 4.528 4.740 -0.118 0.000 0.196 128 N C 1.924 177.331 175.510 -0.171 0.000 1.043 128 N CA 1.265 54.191 53.050 -0.206 0.000 0.856 128 N CB -0.335 37.943 38.487 -0.349 0.000 1.042 128 N HN 0.360 nan 8.380 nan 0.000 0.423 129 H N 0.270 119.289 119.070 -0.084 0.000 2.395 129 H HA -0.007 4.500 4.556 -0.083 0.000 0.299 129 H C 2.249 177.555 175.328 -0.038 0.000 1.070 129 H CA 0.795 56.806 56.048 -0.062 0.000 1.356 129 H CB 0.117 29.848 29.762 -0.052 0.000 1.401 129 H HN 0.034 nan 8.280 nan 0.000 0.524 130 V N 1.093 121.063 119.914 0.094 0.000 2.307 130 V HA -0.236 3.813 4.120 -0.118 0.000 0.245 130 V C 2.767 178.882 176.094 0.034 0.000 1.045 130 V CA 1.889 64.225 62.300 0.059 0.000 1.024 130 V CB -0.612 31.247 31.823 0.061 0.000 0.651 130 V HN 0.523 nan 8.190 nan 0.000 0.449 131 S N 1.079 116.787 115.700 0.013 0.000 2.382 131 S HA -0.169 4.231 4.470 -0.118 0.000 0.228 131 S C 1.976 176.573 174.600 -0.005 0.000 1.027 131 S CA 1.753 59.956 58.200 0.005 0.000 0.991 131 S CB -0.772 62.423 63.200 -0.008 0.000 0.823 131 S HN 0.488 nan 8.310 nan 0.000 0.469 132 V N 0.967 120.859 119.914 -0.036 0.000 2.379 132 V HA -0.001 4.048 4.120 -0.118 0.000 0.245 132 V C 2.473 178.566 176.094 -0.002 0.000 1.044 132 V CA 1.325 63.603 62.300 -0.037 0.000 1.036 132 V CB -1.208 30.564 31.823 -0.085 0.000 0.664 132 V HN 0.470 nan 8.190 nan 0.000 0.453 133 I N 0.168 120.744 120.570 0.010 0.000 2.163 133 I HA -0.234 3.865 4.170 -0.118 0.000 0.243 133 I C 2.602 178.746 176.117 0.045 0.000 1.085 133 I CA 1.889 63.206 61.300 0.028 0.000 1.347 133 I CB -0.352 37.667 38.000 0.032 0.000 1.044 133 I HN 0.265 nan 8.210 nan 0.000 0.408 134 L N 0.371 121.622 121.223 0.046 0.000 2.027 134 L HA -0.173 4.097 4.340 -0.118 0.000 0.206 134 L C 2.917 179.822 176.870 0.059 0.000 1.074 134 L CA 1.267 56.141 54.840 0.056 0.000 0.745 134 L CB -0.831 41.263 42.059 0.057 0.000 0.898 134 L HN 0.235 nan 8.230 nan 0.000 0.433 135 A N 0.463 123.314 122.820 0.052 0.000 1.883 135 A HA -0.250 3.999 4.320 -0.118 0.000 0.217 135 A C 2.371 180.015 177.584 0.100 0.000 1.186 135 A CA 2.580 54.654 52.037 0.061 0.000 0.624 135 A CB -1.021 18.002 19.000 0.038 0.000 0.822 135 A HN 0.534 nan 8.150 nan 0.000 0.444 136 T N -4.176 110.434 114.554 0.094 0.000 3.088 136 T HA 0.098 4.377 4.350 -0.118 0.000 0.259 136 T C 1.542 176.387 174.700 0.242 0.000 1.122 136 T CA 1.243 63.424 62.100 0.135 0.000 1.095 136 T CB -0.023 68.882 68.868 0.062 0.000 0.930 136 T HN 0.199 nan 8.240 nan 0.000 0.508 137 S N 0.554 116.354 115.700 0.167 0.000 2.558 137 S HA 0.441 4.840 4.470 -0.118 0.000 0.217 137 S C 1.578 176.125 174.600 -0.089 0.000 0.975 137 S CA 0.322 58.597 58.200 0.126 0.000 0.912 137 S CB -0.110 63.150 63.200 0.101 0.000 0.776 137 S HN 0.989 nan 8.310 nan 0.000 0.526 138 G N 1.371 110.174 108.800 0.005 0.000 2.131 138 G HA2 -0.191 3.698 3.960 -0.118 0.000 0.201 138 G HA3 -0.191 3.698 3.960 -0.118 0.000 0.201 138 G C -0.157 174.699 174.900 -0.072 0.000 1.000 138 G CA -0.653 44.368 45.100 -0.131 0.000 0.680 138 G HN 0.341 nan 8.290 nan 0.000 0.514 139 I N 1.692 122.259 120.570 -0.004 0.000 2.668 139 I HA 0.364 4.464 4.170 -0.118 0.000 0.285 139 I C 1.911 178.044 176.117 0.028 0.000 1.168 139 I CA 1.286 62.594 61.300 0.014 0.000 1.424 139 I CB 1.063 39.087 38.000 0.040 0.000 1.377 139 I HN 0.154 nan 8.210 nan 0.000 0.560 140 G N 5.050 113.863 108.800 0.021 0.000 2.421 140 G HA2 -0.097 3.792 3.960 -0.118 0.000 0.217 140 G HA3 -0.097 3.792 3.960 -0.118 0.000 0.217 140 G C 0.523 175.444 174.900 0.036 0.000 1.143 140 G CA 0.208 45.326 45.100 0.030 0.000 0.784 140 G HN 0.597 nan 8.290 nan 0.000 0.541 141 E N -0.451 119.771 120.200 0.037 0.000 2.263 141 E HA 0.554 4.833 4.350 -0.118 0.000 0.268 141 E C -1.435 175.190 176.600 0.042 0.000 0.884 141 E CA -0.639 55.784 56.400 0.038 0.000 0.766 141 E CB 1.576 31.299 29.700 0.038 0.000 1.196 141 E HN 0.052 nan 8.360 nan 0.000 0.416 142 I N 5.581 126.173 120.570 0.036 0.000 2.466 142 I HA 0.393 4.492 4.170 -0.118 0.000 0.289 142 I C -0.531 175.597 176.117 0.019 0.000 1.026 142 I CA -0.772 60.547 61.300 0.033 0.000 1.078 142 I CB 1.728 39.747 38.000 0.032 0.000 1.249 142 I HN 0.462 nan 8.210 nan 0.000 0.429 143 I N 7.034 127.609 120.570 0.008 0.000 2.330 143 I HA 0.351 4.450 4.170 -0.118 0.000 0.289 143 I C -0.541 175.554 176.117 -0.037 0.000 1.001 143 I CA -0.517 60.773 61.300 -0.016 0.000 1.193 143 I CB 1.166 39.149 38.000 -0.029 0.000 1.345 143 I HN 0.306 nan 8.210 nan 0.000 0.461 144 L N 7.662 128.868 121.223 -0.028 0.000 2.264 144 L HA 0.536 4.805 4.340 -0.118 0.000 0.289 144 L C -0.425 176.417 176.870 -0.047 0.000 1.044 144 L CA -0.312 54.513 54.840 -0.026 0.000 0.807 144 L CB 0.932 42.993 42.059 0.004 0.000 1.192 144 L HN 0.486 nan 8.230 nan 0.000 0.425 145 I N 3.411 123.939 120.570 -0.069 0.000 2.418 145 I HA 0.483 4.582 4.170 -0.118 0.000 0.287 145 I C -0.640 175.443 176.117 -0.055 0.000 1.008 145 I CA -0.143 61.105 61.300 -0.087 0.000 1.104 145 I CB 1.679 39.582 38.000 -0.163 0.000 1.264 145 I HN 0.605 nan 8.210 nan 0.000 0.438 146 D N 3.716 124.095 120.400 -0.036 0.000 2.694 146 D HA 0.193 4.762 4.640 -0.118 0.000 0.260 146 D C -0.952 175.338 176.300 -0.016 0.000 1.250 146 D CA -0.336 53.655 54.000 -0.014 0.000 0.763 146 D CB 2.184 42.994 40.800 0.017 0.000 1.311 146 D HN 0.392 nan 8.370 nan 0.000 0.420 147 N N -0.122 118.572 118.700 -0.010 0.000 2.184 147 N HA 0.192 4.861 4.740 -0.118 0.000 0.234 147 N C -0.961 174.541 175.510 -0.014 0.000 1.282 147 N CA 0.438 53.480 53.050 -0.013 0.000 0.877 147 N CB 0.753 39.233 38.487 -0.011 0.000 1.184 147 N HN 0.553 nan 8.380 nan 0.000 0.510 148 D N -0.332 120.062 120.400 -0.010 0.000 2.277 148 D HA 0.581 5.150 4.640 -0.118 0.000 0.250 148 D C -0.151 176.125 176.300 -0.040 0.000 1.032 148 D CA -0.246 53.743 54.000 -0.018 0.000 0.947 148 D CB 0.766 41.564 40.800 -0.004 0.000 1.159 148 D HN 0.053 nan 8.370 nan 0.000 0.460 149 Q N -0.792 118.975 119.800 -0.056 0.000 2.215 149 Q HA 0.600 4.869 4.340 -0.118 0.000 0.256 149 Q C -0.268 175.659 176.000 -0.121 0.000 0.972 149 Q CA -0.452 55.294 55.803 -0.094 0.000 0.889 149 Q CB 1.852 30.543 28.738 -0.079 0.000 1.281 149 Q HN 0.614 nan 8.270 nan 0.000 0.456 150 I N 1.558 122.001 120.570 -0.210 0.000 2.496 150 I HA 0.091 4.190 4.170 -0.118 0.000 0.285 150 I C 0.260 176.299 176.117 -0.130 0.000 1.080 150 I CA 0.239 61.386 61.300 -0.256 0.000 1.404 150 I CB 0.517 38.209 38.000 -0.514 0.000 1.403 150 I HN 0.446 nan 8.210 nan 0.000 0.539 151 E N 4.312 124.473 120.200 -0.065 0.000 2.281 151 E HA 0.170 4.450 4.350 -0.118 0.000 0.262 151 E C 0.560 177.156 176.600 -0.007 0.000 0.933 151 E CA -0.745 55.636 56.400 -0.031 0.000 0.809 151 E CB 1.025 30.716 29.700 -0.015 0.000 1.242 151 E HN 0.619 nan 8.360 nan 0.000 0.418 152 N N 0.694 119.391 118.700 -0.004 0.000 2.104 152 N HA -0.220 4.449 4.740 -0.118 0.000 0.190 152 N C 1.440 176.964 175.510 0.023 0.000 1.024 152 N CA 2.469 55.524 53.050 0.009 0.000 0.853 152 N CB -0.908 37.580 38.487 0.003 0.000 1.008 152 N HN 0.577 nan 8.380 nan 0.000 0.424 153 T N -1.786 112.781 114.554 0.020 0.000 2.897 153 T HA -0.078 4.201 4.350 -0.118 0.000 0.271 153 T C 1.550 176.277 174.700 0.045 0.000 1.084 153 T CA 1.380 63.495 62.100 0.026 0.000 1.123 153 T CB -0.769 68.109 68.868 0.016 0.000 0.865 153 T HN 0.396 nan 8.240 nan 0.000 0.496 154 N N 1.262 120.003 118.700 0.068 0.000 2.223 154 N HA 0.073 4.742 4.740 -0.118 0.000 0.185 154 N C 1.590 177.173 175.510 0.120 0.000 1.016 154 N CA 0.826 53.946 53.050 0.118 0.000 0.863 154 N CB -0.445 38.157 38.487 0.192 0.000 0.983 154 N HN 0.362 nan 8.380 nan 0.000 0.429 155 L N 0.837 122.122 121.223 0.102 0.000 2.450 155 L HA -0.114 4.156 4.340 -0.118 0.000 0.224 155 L C 2.540 179.442 176.870 0.052 0.000 1.149 155 L CA 0.867 55.761 54.840 0.090 0.000 0.816 155 L CB -1.040 41.063 42.059 0.074 0.000 0.932 155 L HN 0.404 nan 8.230 nan 0.000 0.449 156 T N -2.408 112.171 114.554 0.041 0.000 2.788 156 T HA -0.182 4.097 4.350 -0.118 0.000 0.268 156 T C 1.931 176.636 174.700 0.008 0.000 1.044 156 T CA 1.158 63.271 62.100 0.022 0.000 1.139 156 T CB -0.024 68.856 68.868 0.021 0.000 0.867 156 T HN 0.280 nan 8.240 nan 0.000 0.454 157 R N 0.216 120.727 120.500 0.019 0.000 2.435 157 R HA 0.338 4.607 4.340 -0.118 0.000 0.221 157 R C 0.726 177.059 176.300 0.055 0.000 0.885 157 R CA 0.019 56.136 56.100 0.028 0.000 1.018 157 R CB 0.432 30.736 30.300 0.006 0.000 1.259 157 R HN 0.397 nan 8.270 nan 0.000 0.597 158 Q N 1.079 120.878 119.800 -0.002 0.000 2.681 158 Q HA 0.109 4.378 4.340 -0.118 0.000 0.222 158 Q C 0.569 176.402 176.000 -0.278 0.000 1.258 158 Q CA -0.138 55.569 55.803 -0.160 0.000 1.014 158 Q CB 1.548 30.238 28.738 -0.079 0.000 1.384 158 Q HN 0.027 nan 8.270 nan 0.000 0.570 159 V N 3.316 123.044 119.914 -0.309 0.000 2.720 159 V HA -0.202 3.847 4.120 -0.118 0.000 0.256 159 V C 1.381 177.316 176.094 -0.265 0.000 1.082 159 V CA 1.650 63.787 62.300 -0.272 0.000 1.101 159 V CB -0.018 31.549 31.823 -0.426 0.000 0.693 159 V HN 0.749 nan 8.190 nan 0.000 0.479 160 L N -0.852 120.126 121.223 -0.409 0.000 2.492 160 L HA 0.128 4.397 4.340 -0.118 0.000 0.223 160 L C 0.388 177.247 176.870 -0.018 0.000 1.132 160 L CA 0.071 54.754 54.840 -0.262 0.000 0.850 160 L CB -0.297 41.576 42.059 -0.309 0.000 0.966 160 L HN 0.223 nan 8.230 nan 0.000 0.454 161 F N -0.618 119.309 119.950 -0.038 0.000 2.397 161 F HA 0.434 4.897 4.527 -0.107 0.000 0.331 161 F C 0.630 176.418 175.800 -0.020 0.000 1.090 161 F CA -1.205 56.781 58.000 -0.024 0.000 1.065 161 F CB 1.236 40.226 39.000 -0.017 0.000 1.184 161 F HN -0.281 nan 8.300 nan 0.000 0.499 162 S N 0.624 116.437 115.700 0.188 0.000 2.677 162 S HA 0.290 4.689 4.470 -0.118 0.000 0.304 162 S C 0.913 175.543 174.600 0.051 0.000 1.108 162 S CA -0.748 57.506 58.200 0.089 0.000 0.944 162 S CB 1.894 65.128 63.200 0.056 0.000 1.127 162 S HN 0.644 nan 8.310 nan 0.000 0.511 163 E N 0.997 121.216 120.200 0.031 0.000 2.070 163 E HA -0.217 4.063 4.350 -0.118 0.000 0.197 163 E C 0.633 177.231 176.600 -0.004 0.000 1.004 163 E CA 1.477 57.884 56.400 0.013 0.000 0.805 163 E CB -0.087 29.619 29.700 0.010 0.000 0.744 163 E HN 0.475 nan 8.360 nan 0.000 0.451 164 D N 0.740 121.139 120.400 -0.002 0.000 2.311 164 D HA -0.127 4.442 4.640 -0.118 0.000 0.212 164 D C 1.028 177.310 176.300 -0.030 0.000 0.972 164 D CA 0.830 54.823 54.000 -0.013 0.000 0.887 164 D CB -0.212 40.585 40.800 -0.006 0.000 0.915 164 D HN 0.175 nan 8.370 nan 0.000 0.497 165 D N 0.010 120.386 120.400 -0.039 0.000 2.355 165 D HA -0.014 4.555 4.640 -0.118 0.000 0.218 165 D C 0.482 176.699 176.300 -0.138 0.000 1.004 165 D CA 0.022 53.966 54.000 -0.093 0.000 0.880 165 D CB 0.481 41.213 40.800 -0.114 0.000 0.911 165 D HN 0.030 nan 8.370 nan 0.000 0.528 166 V N 0.583 120.440 119.914 -0.095 0.000 2.617 166 V HA 0.249 4.298 4.120 -0.118 0.000 0.304 166 V C 1.718 177.758 176.094 -0.090 0.000 1.040 166 V CA 1.464 63.708 62.300 -0.094 0.000 1.149 166 V CB 0.688 32.479 31.823 -0.053 0.000 0.914 166 V HN 0.513 nan 8.190 nan 0.000 0.487 167 G N 4.260 112.999 108.800 -0.102 0.000 2.284 167 G HA2 -0.212 3.677 3.960 -0.118 0.000 0.230 167 G HA3 -0.212 3.677 3.960 -0.118 0.000 0.230 167 G C 0.319 175.160 174.900 -0.098 0.000 1.021 167 G CA 0.113 45.163 45.100 -0.084 0.000 0.619 167 G HN 0.606 nan 8.290 nan 0.000 0.510 168 K N 0.964 121.286 120.400 -0.130 0.000 2.168 168 K HA 0.363 4.612 4.320 -0.118 0.000 0.258 168 K C 0.056 176.561 176.600 -0.159 0.000 1.010 168 K CA -0.692 55.517 56.287 -0.131 0.000 0.929 168 K CB 0.254 32.673 32.500 -0.136 0.000 0.998 168 K HN 0.150 nan 8.250 nan 0.000 0.479 169 N N 2.261 120.892 118.700 -0.115 0.000 2.454 169 N HA -0.045 4.624 4.740 -0.118 0.000 0.260 169 N C 0.738 176.165 175.510 -0.138 0.000 1.218 169 N CA 0.383 53.373 53.050 -0.100 0.000 0.904 169 N CB 0.674 39.128 38.487 -0.055 0.000 1.065 169 N HN 0.427 nan 8.380 nan 0.000 0.462 170 K N 0.697 121.019 120.400 -0.129 0.000 2.044 170 K HA -0.202 4.047 4.320 -0.118 0.000 0.210 170 K C 1.795 178.456 176.600 0.102 0.000 1.049 170 K CA 2.072 58.324 56.287 -0.059 0.000 0.927 170 K CB -0.321 32.250 32.500 0.117 0.000 0.713 170 K HN 0.729 nan 8.250 nan 0.000 0.443 171 T N -0.839 113.750 114.554 0.059 0.000 2.788 171 T HA -0.194 4.085 4.350 -0.118 0.000 0.268 171 T C 1.895 176.624 174.700 0.049 0.000 1.044 171 T CA 1.403 63.538 62.100 0.060 0.000 1.139 171 T CB -0.161 68.720 68.868 0.021 0.000 0.867 171 T HN 0.330 nan 8.240 nan 0.000 0.454 172 E N 0.604 120.814 120.200 0.017 0.000 2.051 172 E HA -0.118 4.161 4.350 -0.118 0.000 0.192 172 E C 2.234 178.853 176.600 0.032 0.000 0.991 172 E CA 1.320 57.726 56.400 0.009 0.000 0.799 172 E CB -0.137 29.553 29.700 -0.017 0.000 0.748 172 E HN 0.450 nan 8.360 nan 0.000 0.449 173 V N 1.370 121.308 119.914 0.040 0.000 2.307 173 V HA -0.255 3.795 4.120 -0.118 0.000 0.245 173 V C 2.427 178.643 176.094 0.204 0.000 1.045 173 V CA 1.550 63.913 62.300 0.104 0.000 1.024 173 V CB -0.422 31.425 31.823 0.040 0.000 0.651 173 V HN 0.326 nan 8.190 nan 0.000 0.449 174 I N 0.119 120.859 120.570 0.283 0.000 2.118 174 I HA -0.346 3.753 4.170 -0.118 0.000 0.241 174 I C 2.612 178.776 176.117 0.077 0.000 1.070 174 I CA 2.228 63.626 61.300 0.163 0.000 1.327 174 I CB -0.479 37.596 38.000 0.124 0.000 1.034 174 I HN 0.309 nan 8.210 nan 0.000 0.405 175 K N 1.252 121.691 120.400 0.064 0.000 2.020 175 K HA -0.287 3.962 4.320 -0.118 0.000 0.212 175 K C 2.392 179.011 176.600 0.033 0.000 1.050 175 K CA 1.931 58.241 56.287 0.038 0.000 0.929 175 K CB -0.242 32.275 32.500 0.028 0.000 0.714 175 K HN 0.129 nan 8.250 nan 0.000 0.443 176 R N 0.375 120.898 120.500 0.038 0.000 2.096 176 R HA -0.179 4.090 4.340 -0.118 0.000 0.240 176 R C 1.958 178.275 176.300 0.028 0.000 1.139 176 R CA 2.016 58.134 56.100 0.029 0.000 0.952 176 R CB -0.143 30.175 30.300 0.031 0.000 0.854 176 R HN 0.265 nan 8.270 nan 0.000 0.436 177 E N 0.685 120.908 120.200 0.039 0.000 2.106 177 E HA -0.157 4.122 4.350 -0.118 0.000 0.192 177 E C 2.123 178.725 176.600 0.004 0.000 0.984 177 E CA 0.973 57.386 56.400 0.022 0.000 0.806 177 E CB -0.176 29.540 29.700 0.027 0.000 0.750 177 E HN 0.448 nan 8.360 nan 0.000 0.458 178 L N 0.176 121.404 121.223 0.008 0.000 2.027 178 L HA -0.132 4.137 4.340 -0.118 0.000 0.206 178 L C 2.565 179.442 176.870 0.011 0.000 1.074 178 L CA 0.847 55.690 54.840 0.006 0.000 0.745 178 L CB -0.498 41.568 42.059 0.012 0.000 0.898 178 L HN 0.105 nan 8.230 nan 0.000 0.433 179 L N -0.300 120.932 121.223 0.014 0.000 2.131 179 L HA -0.199 4.070 4.340 -0.118 0.000 0.210 179 L C 2.530 179.404 176.870 0.007 0.000 1.092 179 L CA 1.187 56.036 54.840 0.014 0.000 0.759 179 L CB -0.453 41.615 42.059 0.014 0.000 0.903 179 L HN 0.218 nan 8.230 nan 0.000 0.435 180 K N -0.125 120.278 120.400 0.004 0.000 2.147 180 K HA -0.151 4.098 4.320 -0.118 0.000 0.205 180 K C 2.235 178.830 176.600 -0.008 0.000 1.049 180 K CA 1.206 57.492 56.287 -0.002 0.000 0.936 180 K CB -0.012 32.487 32.500 -0.001 0.000 0.722 180 K HN 0.255 nan 8.250 nan 0.000 0.446 181 R N -0.292 120.203 120.500 -0.007 0.000 2.112 181 R HA 0.059 4.328 4.340 -0.118 0.000 0.216 181 R C 0.357 176.651 176.300 -0.010 0.000 1.080 181 R CA 0.521 56.614 56.100 -0.012 0.000 0.996 181 R CB 0.251 30.543 30.300 -0.013 0.000 0.902 181 R HN -0.019 nan 8.270 nan 0.000 0.449 182 N N -0.321 118.382 118.700 0.006 0.000 2.607 182 N HA 0.017 4.687 4.740 -0.118 0.000 0.271 182 N C -0.488 175.035 175.510 0.022 0.000 1.142 182 N CA -0.139 52.921 53.050 0.017 0.000 0.810 182 N CB 1.599 40.120 38.487 0.057 0.000 1.306 182 N HN -0.021 nan 8.380 nan 0.000 0.536 183 S N 1.396 117.102 115.700 0.010 0.000 2.603 183 S HA 0.076 4.475 4.470 -0.118 0.000 0.220 183 S C 0.839 175.453 174.600 0.023 0.000 0.967 183 S CA 0.269 58.477 58.200 0.013 0.000 0.920 183 S CB 0.024 63.226 63.200 0.003 0.000 0.773 183 S HN 0.570 nan 8.310 nan 0.000 0.529 184 E N 1.008 121.229 120.200 0.037 0.000 2.489 184 E HA 0.249 4.528 4.350 -0.118 0.000 0.193 184 E C 0.723 177.364 176.600 0.067 0.000 1.057 184 E CA 0.046 56.479 56.400 0.055 0.000 0.866 184 E CB 0.085 29.830 29.700 0.075 0.000 0.916 184 E HN 0.821 nan 8.360 nan 0.000 0.500 185 I N -3.528 117.079 120.570 0.062 0.000 3.100 185 I HA 0.489 4.588 4.170 -0.118 0.000 0.312 185 I C -0.135 176.006 176.117 0.040 0.000 1.063 185 I CA -1.117 60.217 61.300 0.057 0.000 1.031 185 I CB 1.958 39.996 38.000 0.064 0.000 1.243 185 I HN -0.313 nan 8.210 nan 0.000 0.483 186 S N 1.846 117.568 115.700 0.036 0.000 2.451 186 S HA 0.712 5.111 4.470 -0.118 0.000 0.301 186 S C -0.821 173.796 174.600 0.027 0.000 1.116 186 S CA -0.447 57.770 58.200 0.029 0.000 1.093 186 S CB 1.043 64.260 63.200 0.027 0.000 1.017 186 S HN 0.479 nan 8.310 nan 0.000 0.482 187 V N 4.253 124.180 119.914 0.023 0.000 2.525 187 V HA 0.551 4.600 4.120 -0.118 0.000 0.299 187 V C -0.159 175.943 176.094 0.015 0.000 1.034 187 V CA -0.644 61.669 62.300 0.020 0.000 0.863 187 V CB 1.771 33.607 31.823 0.021 0.000 0.999 187 V HN 0.873 nan 8.190 nan 0.000 0.423 188 S N 3.169 118.875 115.700 0.010 0.000 2.648 188 S HA 0.755 5.154 4.470 -0.118 0.000 0.305 188 S C -0.828 173.770 174.600 -0.003 0.000 1.094 188 S CA -0.817 57.385 58.200 0.004 0.000 0.983 188 S CB 1.990 65.191 63.200 0.002 0.000 1.101 188 S HN 0.822 nan 8.310 nan 0.000 0.514 189 E N 0.654 120.849 120.200 -0.008 0.000 2.317 189 E HA 0.607 4.887 4.350 -0.118 0.000 0.270 189 E C -1.322 175.263 176.600 -0.025 0.000 0.885 189 E CA -0.600 55.791 56.400 -0.015 0.000 0.760 189 E CB 2.071 31.766 29.700 -0.008 0.000 1.227 189 E HN 0.367 nan 8.360 nan 0.000 0.434 190 I N 1.460 122.007 120.570 -0.039 0.000 2.478 190 I HA 0.367 4.467 4.170 -0.118 0.000 0.287 190 I C -0.647 175.443 176.117 -0.046 0.000 1.042 190 I CA -0.959 60.313 61.300 -0.047 0.000 1.067 190 I CB 1.926 39.885 38.000 -0.069 0.000 1.233 190 I HN 0.586 nan 8.210 nan 0.000 0.431 191 A N 7.567 130.365 122.820 -0.036 0.000 2.539 191 A HA 0.618 4.867 4.320 -0.118 0.000 0.306 191 A C -0.797 176.764 177.584 -0.037 0.000 1.392 191 A CA -0.021 51.996 52.037 -0.032 0.000 1.060 191 A CB -0.059 18.926 19.000 -0.025 0.000 1.134 191 A HN 0.584 nan 8.150 nan 0.000 0.542 192 L N 2.640 123.837 121.223 -0.044 0.000 2.505 192 L HA 0.504 4.773 4.340 -0.118 0.000 0.266 192 L C -1.502 175.345 176.870 -0.039 0.000 0.954 192 L CA -0.357 54.453 54.840 -0.049 0.000 0.852 192 L CB 1.998 44.010 42.059 -0.077 0.000 1.282 192 L HN 0.515 nan 8.230 nan 0.000 0.403 193 N N 4.731 123.419 118.700 -0.020 0.000 2.408 193 N HA 0.490 5.159 4.740 -0.118 0.000 0.280 193 N C -0.938 174.580 175.510 0.013 0.000 1.002 193 N CA -0.322 52.732 53.050 0.006 0.000 0.907 193 N CB 1.877 40.380 38.487 0.026 0.000 1.161 193 N HN 0.671 nan 8.380 nan 0.000 0.488 194 I N 3.629 124.217 120.570 0.030 0.000 2.329 194 I HA 0.073 4.172 4.170 -0.118 0.000 0.295 194 I C 1.240 177.453 176.117 0.160 0.000 1.109 194 I CA -0.238 61.097 61.300 0.058 0.000 1.297 194 I CB 0.236 38.272 38.000 0.060 0.000 1.433 194 I HN 0.358 nan 8.210 nan 0.000 0.509 195 N N 4.515 123.275 118.700 0.099 0.000 2.402 195 N HA 0.010 4.679 4.740 -0.118 0.000 0.174 195 N C -0.161 175.400 175.510 0.086 0.000 1.027 195 N CA 0.552 53.678 53.050 0.127 0.000 0.891 195 N CB 0.202 38.725 38.487 0.060 0.000 1.016 195 N HN 0.637 nan 8.380 nan 0.000 0.439 196 D N -2.091 118.212 120.400 -0.162 0.000 2.596 196 D HA 0.044 4.614 4.640 -0.118 0.000 0.262 196 D C 0.559 176.424 176.300 -0.726 0.000 1.210 196 D CA -0.882 52.717 54.000 -0.669 0.000 0.873 196 D CB 0.444 41.006 40.800 -0.396 0.000 1.408 196 D HN -0.098 nan 8.370 nan 0.000 0.441 197 Y N 0.537 120.071 120.300 -1.277 0.000 2.181 197 Y HA -0.301 4.178 4.550 -0.118 0.000 0.284 197 Y C 2.261 178.016 175.900 -0.241 0.000 1.179 197 Y CA 3.152 60.818 58.100 -0.724 0.000 1.179 197 Y CB -0.387 37.644 38.460 -0.715 0.000 0.973 197 Y HN 0.572 nan 8.280 nan 0.000 0.519 198 T N -2.977 111.531 114.554 -0.076 0.000 2.929 198 T HA -0.171 4.108 4.350 -0.118 0.000 0.271 198 T C 1.387 176.086 174.700 -0.002 0.000 1.085 198 T CA 1.402 63.513 62.100 0.019 0.000 1.125 198 T CB -0.420 68.421 68.868 -0.045 0.000 0.874 198 T HN 0.360 nan 8.240 nan 0.000 0.494 199 D N 1.007 121.335 120.400 -0.120 0.000 2.312 199 D HA 0.113 4.682 4.640 -0.118 0.000 0.211 199 D C 1.879 178.064 176.300 -0.191 0.000 0.964 199 D CA 0.311 54.242 54.000 -0.115 0.000 0.877 199 D CB -0.189 40.549 40.800 -0.104 0.000 0.924 199 D HN 0.405 nan 8.370 nan 0.000 0.515 200 L N 0.386 121.386 121.223 -0.372 0.000 2.275 200 L HA -0.122 4.147 4.340 -0.118 0.000 0.215 200 L C 2.190 178.582 176.870 -0.797 0.000 1.119 200 L CA 0.807 55.217 54.840 -0.716 0.000 0.790 200 L CB -0.332 41.032 42.059 -1.158 0.000 0.919 200 L HN 0.198 nan 8.230 nan 0.000 0.443 201 H N 0.345 119.145 119.070 -0.450 0.000 2.489 201 H HA -0.121 4.365 4.556 -0.117 0.000 0.293 201 H C 1.496 176.803 175.328 -0.035 0.000 1.066 201 H CA 0.969 56.978 56.048 -0.065 0.000 1.305 201 H CB 0.056 29.842 29.762 0.040 0.000 1.386 201 H HN 0.421 nan 8.280 nan 0.000 0.551 202 K N 1.097 121.491 120.400 -0.009 0.000 2.487 202 K HA 0.113 4.363 4.320 -0.118 0.000 0.192 202 K C 0.255 176.804 176.600 -0.086 0.000 1.027 202 K CA 0.025 56.294 56.287 -0.031 0.000 1.054 202 K CB 0.715 33.182 32.500 -0.054 0.000 0.824 202 K HN -0.055 nan 8.250 nan 0.000 0.510 203 V N 3.920 123.743 119.914 -0.151 0.000 2.406 203 V HA 0.143 4.192 4.120 -0.118 0.000 0.272 203 V C -2.168 173.923 176.094 -0.006 0.000 1.043 203 V CA -2.104 60.042 62.300 -0.256 0.000 0.915 203 V CB 0.647 32.041 31.823 -0.716 0.000 0.988 203 V HN 0.042 nan 8.190 nan 0.000 0.466 204 P HA 0.068 nan 4.420 nan 0.000 0.268 204 P C 0.021 177.516 177.300 0.324 0.000 1.208 204 P CA -0.205 62.972 63.100 0.127 0.000 0.777 204 P CB 0.543 32.280 31.700 0.061 0.000 0.875 205 E N 0.730 121.105 120.200 0.290 0.000 2.413 205 E HA 0.350 4.629 4.350 -0.118 0.000 0.263 205 E C -0.657 176.114 176.600 0.285 0.000 1.015 205 E CA -0.129 56.451 56.400 0.300 0.000 0.916 205 E CB 0.219 30.023 29.700 0.172 0.000 0.947 205 E HN 0.513 nan 8.360 nan 0.000 0.440 206 A N 3.628 126.636 122.820 0.313 0.000 2.581 206 A HA 0.225 4.474 4.320 -0.118 0.000 0.290 206 A C -0.234 177.481 177.584 0.218 0.000 1.119 206 A CA -0.476 51.719 52.037 0.263 0.000 0.670 206 A CB 0.990 20.192 19.000 0.336 0.000 1.280 206 A HN 0.701 nan 8.150 nan 0.000 0.425 207 D N -0.520 119.997 120.400 0.195 0.000 2.149 207 D HA 0.073 4.642 4.640 -0.118 0.000 0.198 207 D C 0.441 176.921 176.300 0.300 0.000 0.990 207 D CA 2.319 56.444 54.000 0.208 0.000 0.839 207 D CB 0.215 41.115 40.800 0.167 0.000 0.948 207 D HN 0.451 nan 8.370 nan 0.000 0.460 208 I N -1.409 119.333 120.570 0.287 0.000 2.908 208 I HA 0.226 4.325 4.170 -0.118 0.000 0.300 208 I C -1.684 174.677 176.117 0.407 0.000 1.385 208 I CA -0.938 60.507 61.300 0.240 0.000 1.004 208 I CB 1.354 39.449 38.000 0.159 0.000 1.309 208 I HN -0.192 nan 8.210 nan 0.000 0.449 209 W N 5.806 127.177 121.300 0.118 0.000 2.433 209 W HA 0.547 5.133 4.660 -0.123 0.000 0.315 209 W C -0.622 175.963 176.519 0.110 0.000 1.087 209 W CA -1.037 56.373 57.345 0.108 0.000 1.205 209 W CB 1.388 30.915 29.460 0.113 0.000 1.288 209 W HN 0.011 nan 8.180 nan 0.000 0.504 210 V N 4.865 124.950 119.914 0.284 0.000 2.348 210 V HA 0.273 4.322 4.120 -0.118 0.000 0.270 210 V C -0.152 176.036 176.094 0.157 0.000 1.037 210 V CA -0.820 61.596 62.300 0.193 0.000 0.872 210 V CB 0.772 32.671 31.823 0.126 0.000 1.002 210 V HN 0.230 nan 8.190 nan 0.000 0.464 211 V N 5.063 125.081 119.914 0.174 0.000 2.334 211 V HA 0.405 4.455 4.120 -0.118 0.000 0.281 211 V C 0.679 176.806 176.094 0.055 0.000 1.016 211 V CA 0.242 62.605 62.300 0.105 0.000 0.832 211 V CB 1.423 33.311 31.823 0.108 0.000 0.999 211 V HN 1.001 nan 8.190 nan 0.000 0.439 212 S N 2.657 118.369 115.700 0.021 0.000 2.728 212 S HA 0.367 4.766 4.470 -0.118 0.000 0.257 212 S C 0.815 175.402 174.600 -0.021 0.000 1.060 212 S CA 0.366 58.565 58.200 -0.002 0.000 1.126 212 S CB 0.493 63.707 63.200 0.023 0.000 1.099 212 S HN 0.949 nan 8.310 nan 0.000 0.617 213 A N 2.838 125.647 122.820 -0.018 0.000 2.540 213 A HA 0.416 4.665 4.320 -0.118 0.000 0.239 213 A C 0.869 178.429 177.584 -0.040 0.000 1.061 213 A CA 0.587 52.614 52.037 -0.017 0.000 0.758 213 A CB 0.070 19.055 19.000 -0.024 0.000 0.991 213 A HN 0.578 nan 8.150 nan 0.000 0.502 214 D N 0.025 120.421 120.400 -0.007 0.000 2.525 214 D HA 0.092 4.661 4.640 -0.118 0.000 0.231 214 D C -0.043 176.275 176.300 0.030 0.000 1.216 214 D CA 0.126 54.117 54.000 -0.015 0.000 0.813 214 D CB -0.364 40.437 40.800 0.002 0.000 1.108 214 D HN 0.655 nan 8.370 nan 0.000 0.524 215 H N 1.338 120.371 119.070 -0.061 0.000 2.529 215 H HA 0.487 4.971 4.556 -0.119 0.000 0.348 215 H C -2.347 172.921 175.328 -0.101 0.000 1.079 215 H CA -1.187 54.832 56.048 -0.048 0.000 1.198 215 H CB 2.199 31.966 29.762 0.009 0.000 1.521 215 H HN -0.236 nan 8.280 nan 0.000 0.514 216 P HA -0.041 nan 4.420 nan 0.000 0.288 216 P C 0.878 177.908 177.300 -0.449 0.000 1.291 216 P CA -0.273 62.390 63.100 -0.729 0.000 0.766 216 P CB 0.569 31.886 31.700 -0.639 0.000 1.242 217 F N 0.107 119.854 119.950 -0.339 0.000 2.216 217 F HA -0.099 4.356 4.527 -0.120 0.000 0.300 217 F C 1.269 176.863 175.800 -0.343 0.000 1.085 217 F CA 1.284 59.134 58.000 -0.250 0.000 1.326 217 F CB -1.678 37.223 39.000 -0.165 0.000 1.027 217 F HN 0.111 nan 8.300 nan 0.000 0.497 218 N N 1.400 119.165 118.700 -1.558 0.000 2.314 218 N HA -0.035 4.635 4.740 -0.118 0.000 0.200 218 N C 1.295 175.942 175.510 -1.438 0.000 1.135 218 N CA 0.326 52.548 53.050 -1.379 0.000 0.835 218 N CB -0.262 37.353 38.487 -1.454 0.000 0.989 218 N HN 0.446 nan 8.380 nan 0.000 0.478 219 L N 1.789 122.319 121.223 -1.155 0.000 2.046 219 L HA -0.054 4.215 4.340 -0.118 0.000 0.208 219 L C 2.177 178.760 176.870 -0.478 0.000 1.077 219 L CA 1.316 55.657 54.840 -0.831 0.000 0.747 219 L CB -0.556 41.229 42.059 -0.456 0.000 0.896 219 L HN 0.294 nan 8.230 nan 0.000 0.432 220 I N -2.150 118.139 120.570 -0.468 0.000 2.264 220 I HA -0.297 3.802 4.170 -0.118 0.000 0.248 220 I C 1.858 177.683 176.117 -0.486 0.000 1.111 220 I CA 2.278 63.272 61.300 -0.509 0.000 1.382 220 I CB -1.207 36.380 38.000 -0.689 0.000 1.060 220 I HN 0.340 nan 8.210 nan 0.000 0.418 221 N N 0.650 119.111 118.700 -0.399 0.000 2.188 221 N HA -0.140 4.529 4.740 -0.118 0.000 0.184 221 N C 1.556 177.090 175.510 0.042 0.000 1.018 221 N CA 1.662 54.612 53.050 -0.167 0.000 0.858 221 N CB -0.278 38.126 38.487 -0.138 0.000 0.989 221 N HN 0.450 nan 8.380 nan 0.000 0.426 222 W N 0.961 122.215 121.300 -0.076 0.000 2.355 222 W HA 0.038 4.628 4.660 -0.116 0.000 0.309 222 W C 2.110 178.658 176.519 0.048 0.000 1.206 222 W CA 0.125 57.528 57.345 0.096 0.000 1.284 222 W CB -1.253 28.255 29.460 0.080 0.000 1.145 222 W HN -0.108 nan 8.180 nan 0.000 0.502 223 V N 1.103 121.078 119.914 0.102 0.000 2.255 223 V HA -0.360 3.689 4.120 -0.118 0.000 0.247 223 V C 2.195 178.143 176.094 -0.244 0.000 1.051 223 V CA 2.417 64.674 62.300 -0.071 0.000 1.018 223 V CB -1.276 30.418 31.823 -0.215 0.000 0.641 223 V HN 0.166 nan 8.190 nan 0.000 0.445 224 N N 0.296 118.776 118.700 -0.366 0.000 2.036 224 N HA -0.236 4.433 4.740 -0.118 0.000 0.195 224 N C 1.777 177.228 175.510 -0.099 0.000 1.037 224 N CA 1.974 54.854 53.050 -0.284 0.000 0.855 224 N CB -0.214 38.215 38.487 -0.097 0.000 1.033 224 N HN 0.471 nan 8.380 nan 0.000 0.423 225 K N -1.215 119.216 120.400 0.052 0.000 2.026 225 K HA -0.199 4.050 4.320 -0.118 0.000 0.208 225 K C 2.030 178.738 176.600 0.179 0.000 1.048 225 K CA 1.492 57.852 56.287 0.122 0.000 0.929 225 K CB -0.428 32.184 32.500 0.187 0.000 0.713 225 K HN 0.298 nan 8.250 nan 0.000 0.439 226 Y N 1.122 121.517 120.300 0.158 0.000 2.114 226 Y HA -0.334 4.145 4.550 -0.119 0.000 0.284 226 Y C 2.284 178.107 175.900 -0.129 0.000 1.143 226 Y CA 1.397 59.490 58.100 -0.011 0.000 1.135 226 Y CB -0.426 37.881 38.460 -0.255 0.000 0.980 226 Y HN 0.064 nan 8.280 nan 0.000 0.499 227 C N -1.009 118.233 119.300 -0.095 0.000 2.425 227 C HA -0.130 4.259 4.460 -0.118 0.000 0.277 227 C C 2.792 177.735 174.990 -0.079 0.000 1.280 227 C CA 0.982 59.884 59.018 -0.192 0.000 1.744 227 C CB -1.180 26.480 27.740 -0.133 0.000 1.989 227 C HN 0.511 nan 8.230 nan 0.000 0.491 228 V N 0.834 120.673 119.914 -0.125 0.000 2.295 228 V HA -0.221 3.829 4.120 -0.118 0.000 0.246 228 V C 2.557 178.636 176.094 -0.026 0.000 1.049 228 V CA 1.904 64.173 62.300 -0.050 0.000 1.024 228 V CB -0.610 31.138 31.823 -0.124 0.000 0.648 228 V HN 0.503 nan 8.190 nan 0.000 0.447 229 R N 0.192 120.635 120.500 -0.094 0.000 2.115 229 R HA -0.013 4.256 4.340 -0.118 0.000 0.230 229 R C 1.976 178.161 176.300 -0.191 0.000 1.111 229 R CA 1.347 57.378 56.100 -0.115 0.000 0.976 229 R CB -0.389 29.851 30.300 -0.099 0.000 0.870 229 R HN 0.507 nan 8.270 nan 0.000 0.445 230 A N 0.791 123.410 122.820 -0.335 0.000 2.337 230 A HA 0.084 4.333 4.320 -0.118 0.000 0.227 230 A C -0.166 177.315 177.584 -0.171 0.000 1.259 230 A CA -0.311 51.518 52.037 -0.346 0.000 0.870 230 A CB -0.152 18.449 19.000 -0.665 0.000 0.927 230 A HN 0.372 nan 8.150 nan 0.000 0.497 231 N N -0.474 118.177 118.700 -0.082 0.000 2.699 231 N HA -0.193 4.477 4.740 -0.118 0.000 0.256 231 N C -0.262 175.226 175.510 -0.036 0.000 0.993 231 N CA 1.318 54.359 53.050 -0.016 0.000 0.759 231 N CB -0.982 37.491 38.487 -0.023 0.000 0.906 231 N HN 0.711 nan 8.380 nan 0.000 0.541 232 Q N -0.026 119.745 119.800 -0.049 0.000 2.357 232 Q HA 0.500 4.769 4.340 -0.118 0.000 0.266 232 Q C -2.817 173.145 176.000 -0.064 0.000 1.021 232 Q CA -2.219 53.489 55.803 -0.159 0.000 0.784 232 Q CB 1.501 29.965 28.738 -0.457 0.000 1.243 232 Q HN 0.013 nan 8.270 nan 0.000 0.465 233 P HA 0.108 nan 4.420 nan 0.000 0.268 233 P C -1.561 175.701 177.300 -0.062 0.000 1.204 233 P CA 0.225 63.242 63.100 -0.138 0.000 0.768 233 P CB 0.091 31.667 31.700 -0.206 0.000 0.842 234 Y N 1.599 121.846 120.300 -0.089 0.000 2.544 234 Y HA 0.741 5.219 4.550 -0.121 0.000 0.342 234 Y C -1.708 174.190 175.900 -0.003 0.000 1.062 234 Y CA -1.644 56.452 58.100 -0.007 0.000 1.023 234 Y CB 1.133 39.610 38.460 0.028 0.000 1.308 234 Y HN 0.272 nan 8.280 nan 0.000 0.457 235 I N 3.668 124.330 120.570 0.153 0.000 2.509 235 I HA 0.424 4.523 4.170 -0.118 0.000 0.293 235 I C -1.294 174.976 176.117 0.256 0.000 1.020 235 I CA -0.783 60.570 61.300 0.088 0.000 1.088 235 I CB 1.467 39.489 38.000 0.037 0.000 1.267 235 I HN 0.957 nan 8.210 nan 0.000 0.430 236 N N 5.432 124.276 118.700 0.240 0.000 2.456 236 N HA 0.780 5.449 4.740 -0.118 0.000 0.296 236 N C -1.343 174.269 175.510 0.170 0.000 1.102 236 N CA -0.314 52.861 53.050 0.208 0.000 0.924 236 N CB 1.725 40.341 38.487 0.215 0.000 1.186 236 N HN 0.720 nan 8.380 nan 0.000 0.492 237 A N 1.324 124.220 122.820 0.126 0.000 2.604 237 A HA 0.798 5.047 4.320 -0.118 0.000 0.295 237 A C -0.341 177.264 177.584 0.035 0.000 1.067 237 A CA -0.016 52.101 52.037 0.133 0.000 0.683 237 A CB 1.511 20.608 19.000 0.162 0.000 1.281 237 A HN 0.907 nan 8.150 nan 0.000 0.407 238 G N -0.678 108.134 108.800 0.021 0.000 2.512 238 G HA2 0.632 4.521 3.960 -0.118 0.000 0.181 238 G HA3 0.632 4.521 3.960 -0.118 0.000 0.181 238 G C -1.514 173.341 174.900 -0.076 0.000 1.173 238 G CA 0.526 45.491 45.100 -0.225 0.000 0.988 238 G HN 2.213 nan 8.290 nan 0.000 0.485 239 Y N -2.284 118.063 120.300 0.078 0.000 2.604 239 Y HA 0.672 5.142 4.550 -0.134 0.000 0.331 239 Y C -0.926 175.013 175.900 0.065 0.000 1.158 239 Y CA -1.508 56.628 58.100 0.059 0.000 1.056 239 Y CB 1.465 39.959 38.460 0.057 0.000 1.330 239 Y HN 0.576 nan 8.280 nan 0.000 0.457 240 V N 4.001 124.029 119.914 0.189 0.000 2.305 240 V HA 0.307 4.357 4.120 -0.118 0.000 0.275 240 V C -0.071 176.115 176.094 0.153 0.000 1.020 240 V CA -0.749 61.641 62.300 0.150 0.000 0.811 240 V CB -0.019 31.812 31.823 0.015 0.000 1.031 240 V HN 0.943 nan 8.190 nan 0.000 0.439 241 N N 4.421 123.274 118.700 0.255 0.000 1.276 241 N HA -0.326 4.343 4.740 -0.118 0.000 0.137 241 N C 1.062 176.615 175.510 0.072 0.000 0.642 241 N CA 2.418 55.553 53.050 0.143 0.000 0.986 241 N CB -0.646 37.903 38.487 0.103 0.000 1.277 241 N HN 0.978 nan 8.380 nan 0.000 0.495 242 D N 0.969 121.374 120.400 0.008 0.000 2.363 242 D HA 0.178 4.747 4.640 -0.118 0.000 0.226 242 D C 0.493 176.771 176.300 -0.036 0.000 1.020 242 D CA 0.467 54.468 54.000 0.001 0.000 0.892 242 D CB -0.179 40.608 40.800 -0.022 0.000 0.900 242 D HN 0.500 nan 8.370 nan 0.000 0.531 243 I N 1.156 121.658 120.570 -0.113 0.000 2.315 243 I HA 0.361 4.460 4.170 -0.118 0.000 0.291 243 I C 0.173 176.291 176.117 0.001 0.000 1.006 243 I CA -1.203 59.974 61.300 -0.206 0.000 1.265 243 I CB 1.373 39.033 38.000 -0.567 0.000 1.387 243 I HN 0.012 nan 8.210 nan 0.000 0.475 244 A N 6.900 129.763 122.820 0.072 0.000 2.401 244 A HA 0.604 4.853 4.320 -0.118 0.000 0.259 244 A C -0.334 177.358 177.584 0.180 0.000 1.103 244 A CA -0.217 51.919 52.037 0.164 0.000 0.789 244 A CB 0.543 19.639 19.000 0.161 0.000 1.035 244 A HN 0.501 nan 8.150 nan 0.000 0.491 245 V N 3.362 123.402 119.914 0.209 0.000 2.577 245 V HA 0.639 4.688 4.120 -0.118 0.000 0.303 245 V C -0.895 175.377 176.094 0.296 0.000 1.042 245 V CA -0.322 62.088 62.300 0.184 0.000 0.872 245 V CB 1.087 32.961 31.823 0.084 0.000 0.998 245 V HN 0.898 nan 8.190 nan 0.000 0.423 246 F N 1.737 121.725 119.950 0.062 0.000 2.588 246 F HA 1.025 5.549 4.527 -0.006 0.000 0.310 246 F C 0.092 175.925 175.800 0.054 0.000 1.082 246 F CA -0.607 57.427 58.000 0.057 0.000 0.929 246 F CB 1.764 40.795 39.000 0.051 0.000 1.254 246 F HN 1.087 nan 8.300 nan 0.000 0.455 247 G N 1.751 110.586 108.800 0.058 0.000 2.662 247 G HA2 0.161 4.050 3.960 -0.118 0.000 0.686 247 G HA3 0.161 4.050 3.960 -0.118 0.000 0.686 247 G C -3.453 171.480 174.900 0.056 0.000 1.271 247 G CA -0.815 44.261 45.100 -0.041 0.000 0.816 247 G HN 0.683 nan 8.290 nan 0.000 0.608 248 P HA 0.469 nan 4.420 nan 0.000 0.274 248 P C -0.451 176.793 177.300 -0.093 0.000 1.246 248 P CA -0.556 62.532 63.100 -0.020 0.000 0.795 248 P CB 1.233 32.941 31.700 0.014 0.000 1.006 249 L N 3.367 124.502 121.223 -0.148 0.000 2.264 249 L HA 0.342 4.611 4.340 -0.118 0.000 0.287 249 L C -1.109 175.573 176.870 -0.313 0.000 1.039 249 L CA -1.151 53.536 54.840 -0.256 0.000 0.829 249 L CB -0.872 41.060 42.059 -0.212 0.000 1.211 249 L HN 0.258 nan 8.230 nan 0.000 0.427 250 Y N 5.443 125.354 120.300 -0.648 0.000 2.336 250 Y HA 0.587 5.065 4.550 -0.121 0.000 0.335 250 Y C -0.836 174.818 175.900 -0.409 0.000 1.046 250 Y CA -0.581 57.186 58.100 -0.555 0.000 1.198 250 Y CB 1.087 39.039 38.460 -0.847 0.000 1.182 250 Y HN 0.356 nan 8.280 nan 0.000 0.502 251 V N 8.924 128.275 119.914 -0.938 0.000 2.409 251 V HA 0.320 4.369 4.120 -0.118 0.000 0.290 251 V C -2.379 173.201 176.094 -0.856 0.000 1.017 251 V CA -2.311 59.550 62.300 -0.733 0.000 0.841 251 V CB 1.358 33.007 31.823 -0.290 0.000 1.003 251 V HN 0.742 nan 8.190 nan 0.000 0.426 252 P HA 0.026 nan 4.420 nan 0.000 0.255 252 P C 1.188 178.357 177.300 -0.217 0.000 1.151 252 P CA 1.997 64.844 63.100 -0.422 0.000 0.767 252 P CB 0.225 31.821 31.700 -0.173 0.000 0.736 253 G N 3.392 112.121 108.800 -0.119 0.000 2.189 253 G HA2 -0.342 3.547 3.960 -0.118 0.000 0.267 253 G HA3 -0.342 3.547 3.960 -0.118 0.000 0.267 253 G C 0.940 175.798 174.900 -0.070 0.000 0.975 253 G CA 0.460 45.525 45.100 -0.058 0.000 0.644 253 G HN 0.556 nan 8.290 nan 0.000 0.537 254 K N -0.151 120.176 120.400 -0.121 0.000 2.391 254 K HA 0.232 4.481 4.320 -0.118 0.000 0.197 254 K C 0.974 177.522 176.600 -0.087 0.000 1.087 254 K CA 1.079 57.309 56.287 -0.094 0.000 1.012 254 K CB 0.999 33.443 32.500 -0.093 0.000 0.925 254 K HN 0.629 nan 8.250 nan 0.000 0.547 255 T N -2.530 111.962 114.554 -0.104 0.000 2.841 255 T HA 0.518 4.797 4.350 -0.118 0.000 0.296 255 T C 0.284 175.006 174.700 0.036 0.000 1.166 255 T CA -0.841 61.226 62.100 -0.055 0.000 1.007 255 T CB 1.814 70.624 68.868 -0.096 0.000 1.253 255 T HN 0.046 nan 8.240 nan 0.000 0.511 256 G N -0.479 108.349 108.800 0.047 0.000 2.636 256 G HA2 0.467 4.357 3.960 -0.118 0.000 0.246 256 G HA3 0.467 4.357 3.960 -0.118 0.000 0.246 256 G C 0.661 175.666 174.900 0.174 0.000 1.216 256 G CA -0.165 44.984 45.100 0.083 0.000 0.854 256 G HN 1.378 nan 8.290 nan 0.000 0.572 257 C N 0.284 119.665 119.300 0.135 0.000 2.352 257 C HA 0.547 4.936 4.460 -0.118 0.000 0.387 257 C C 1.613 176.661 174.990 0.096 0.000 1.294 257 C CA -0.975 58.086 59.018 0.071 0.000 2.137 257 C CB 0.335 28.009 27.740 -0.109 0.000 2.146 257 C HN 0.736 nan 8.230 nan 0.000 0.559 258 Y N 0.803 121.112 120.300 0.016 0.000 2.224 258 Y HA -0.033 4.444 4.550 -0.122 0.000 0.289 258 Y C 2.300 178.208 175.900 0.014 0.000 1.146 258 Y CA 2.499 60.625 58.100 0.043 0.000 1.182 258 Y CB -0.072 38.438 38.460 0.084 0.000 0.983 258 Y HN 0.810 nan 8.280 nan 0.000 0.524 259 E N -1.696 118.567 120.200 0.105 0.000 2.479 259 E HA -0.003 4.276 4.350 -0.118 0.000 0.193 259 E C 1.991 178.586 176.600 -0.008 0.000 1.049 259 E CA 0.217 56.640 56.400 0.038 0.000 0.870 259 E CB -0.341 29.405 29.700 0.076 0.000 0.944 259 E HN 0.404 nan 8.360 nan 0.000 0.492 260 C N 0.827 120.119 119.300 -0.014 0.000 2.413 260 C HA -0.116 4.273 4.460 -0.118 0.000 0.276 260 C C 1.680 176.652 174.990 -0.030 0.000 1.236 260 C CA 0.868 59.878 59.018 -0.013 0.000 1.735 260 C CB -0.202 27.537 27.740 -0.002 0.000 2.031 260 C HN 0.423 nan 8.230 nan 0.000 0.474 261 Q N 0.520 120.285 119.800 -0.058 0.000 2.189 261 Q HA 0.215 4.484 4.340 -0.118 0.000 0.221 261 Q C 0.689 176.649 176.000 -0.068 0.000 0.848 261 Q CA 0.131 55.899 55.803 -0.058 0.000 1.007 261 Q CB -0.415 28.284 28.738 -0.065 0.000 1.116 261 Q HN 0.764 nan 8.270 nan 0.000 0.481 273 E N 0.667 120.892 120.200 0.042 0.000 2.396 273 E HA -0.214 4.065 4.350 -0.118 0.000 0.200 273 E C 1.534 178.211 176.600 0.130 0.000 1.023 273 E CA 2.008 58.446 56.400 0.064 0.000 0.857 273 E CB -0.662 29.069 29.700 0.051 0.000 0.775 273 E HN 0.580 nan 8.360 nan 0.000 0.525 274 N N 0.583 119.360 118.700 0.127 0.000 2.047 274 N HA -0.133 4.536 4.740 -0.118 0.000 0.193 274 N C 2.055 177.590 175.510 0.042 0.000 1.055 274 N CA 2.362 55.539 53.050 0.212 0.000 0.847 274 N CB -0.233 38.324 38.487 0.116 0.000 1.038 274 N HN 0.519 nan 8.380 nan 0.000 0.427 275 I N 0.036 120.582 120.570 -0.040 0.000 2.567 275 I HA -0.060 4.039 4.170 -0.118 0.000 0.257 275 I C 1.924 177.964 176.117 -0.129 0.000 1.184 275 I CA 1.284 62.511 61.300 -0.122 0.000 1.451 275 I CB -0.950 37.008 38.000 -0.070 0.000 1.089 275 I HN 0.110 nan 8.210 nan 0.000 0.441 276 D N 1.000 121.370 120.400 -0.050 0.000 2.117 276 D HA -0.278 4.291 4.640 -0.118 0.000 0.197 276 D C 2.202 178.493 176.300 -0.014 0.000 0.987 276 D CA 1.831 55.816 54.000 -0.024 0.000 0.829 276 D CB -0.164 40.646 40.800 0.017 0.000 0.961 276 D HN 0.759 nan 8.370 nan 0.000 0.460 277 H N -0.639 118.424 119.070 -0.012 0.000 2.428 277 H HA 0.150 4.635 4.556 -0.118 0.000 0.296 277 H C 1.764 177.086 175.328 -0.010 0.000 1.062 277 H CA 1.177 57.220 56.048 -0.009 0.000 1.350 277 H CB -0.055 29.706 29.762 -0.003 0.000 1.403 277 H HN 0.007 nan 8.280 nan 0.000 0.533 278 K N 0.463 120.457 120.400 -0.676 0.000 2.057 278 K HA -0.013 4.236 4.320 -0.118 0.000 0.206 278 K C 2.160 178.651 176.600 -0.181 0.000 1.050 278 K CA 1.485 57.509 56.287 -0.438 0.000 0.935 278 K CB -0.037 32.215 32.500 -0.414 0.000 0.715 278 K HN 0.297 nan 8.250 nan 0.000 0.439 279 I N 1.536 122.015 120.570 -0.151 0.000 2.163 279 I HA -0.327 3.772 4.170 -0.118 0.000 0.243 279 I C 2.216 178.284 176.117 -0.082 0.000 1.085 279 I CA 1.503 62.742 61.300 -0.101 0.000 1.347 279 I CB -0.173 37.771 38.000 -0.093 0.000 1.044 279 I HN 0.116 nan 8.210 nan 0.000 0.408 280 K N 0.109 120.470 120.400 -0.065 0.000 2.097 280 K HA -0.182 4.067 4.320 -0.118 0.000 0.205 280 K C 2.055 178.646 176.600 -0.014 0.000 1.050 280 K CA 1.207 57.467 56.287 -0.045 0.000 0.938 280 K CB -0.211 32.283 32.500 -0.010 0.000 0.718 280 K HN 0.138 nan 8.250 nan 0.000 0.442 281 L N 1.338 122.565 121.223 0.006 0.000 2.072 281 L HA -0.068 4.201 4.340 -0.118 0.000 0.205 281 L C 1.820 178.703 176.870 0.021 0.000 1.079 281 L CA 1.395 56.252 54.840 0.030 0.000 0.752 281 L CB -0.187 41.904 42.059 0.053 0.000 0.906 281 L HN 0.120 nan 8.230 nan 0.000 0.436 282 I N 0.091 120.661 120.570 -0.001 0.000 2.127 282 I HA -0.328 3.771 4.170 -0.118 0.000 0.241 282 I C 1.996 178.136 176.117 0.038 0.000 1.075 282 I CA 1.454 62.762 61.300 0.013 0.000 1.334 282 I CB -0.547 37.448 38.000 -0.009 0.000 1.040 282 I HN 0.378 nan 8.210 nan 0.000 0.405 283 N N 0.508 119.208 118.700 -0.001 0.000 2.244 283 N HA -0.126 4.543 4.740 -0.118 0.000 0.183 283 N C 2.013 177.560 175.510 0.062 0.000 1.016 283 N CA 1.623 54.672 53.050 -0.002 0.000 0.866 283 N CB -0.348 38.068 38.487 -0.118 0.000 0.980 283 N HN 0.408 nan 8.380 nan 0.000 0.430 284 S N 0.436 116.164 115.700 0.046 0.000 2.419 284 S HA -0.072 4.327 4.470 -0.118 0.000 0.233 284 S C 1.909 176.573 174.600 0.106 0.000 1.016 284 S CA 0.670 58.917 58.200 0.078 0.000 0.974 284 S CB -0.078 63.160 63.200 0.062 0.000 0.786 284 S HN 0.102 nan 8.310 nan 0.000 0.492 285 R N 0.166 120.725 120.500 0.100 0.000 2.299 285 R HA 0.338 4.607 4.340 -0.118 0.000 0.197 285 R C 0.122 176.487 176.300 0.107 0.000 0.971 285 R CA -0.342 55.809 56.100 0.084 0.000 1.030 285 R CB -0.702 29.634 30.300 0.061 0.000 0.932 285 R HN 0.465 nan 8.270 nan 0.000 0.477 286 F N 1.220 121.179 119.950 0.016 0.000 2.578 286 F HA 0.310 4.764 4.527 -0.122 0.000 0.376 286 F C -0.028 175.794 175.800 0.036 0.000 1.085 286 F CA 0.546 58.558 58.000 0.020 0.000 1.260 286 F CB 0.253 39.261 39.000 0.013 0.000 1.095 286 F HN -0.042 nan 8.300 nan 0.000 0.573 287 K N 6.643 126.538 120.400 -0.842 0.000 2.507 287 K HA 0.606 4.855 4.320 -0.118 0.000 0.251 287 K C -3.080 172.918 176.600 -1.003 0.000 0.943 287 K CA -1.855 54.030 56.287 -0.670 0.000 0.794 287 K CB 0.639 32.966 32.500 -0.288 0.000 1.188 287 K HN 0.464 nan 8.250 nan 0.000 0.428 288 P HA 0.320 nan 4.420 nan 0.000 0.269 288 P C -0.224 176.982 177.300 -0.156 0.000 1.209 288 P CA -0.278 62.658 63.100 -0.274 0.000 0.776 288 P CB 1.217 33.054 31.700 0.228 0.000 0.876 289 A N 2.294 125.065 122.820 -0.081 0.000 2.915 289 A HA 0.323 4.572 4.320 -0.118 0.000 0.292 289 A C 0.723 178.268 177.584 -0.065 0.000 1.632 289 A CA -0.260 51.733 52.037 -0.072 0.000 1.337 289 A CB -1.404 17.559 19.000 -0.063 0.000 1.111 289 A HN 0.596 nan 8.150 nan 0.000 0.569 290 T N -1.035 113.462 114.554 -0.095 0.000 2.932 290 T HA 0.433 4.712 4.350 -0.118 0.000 0.312 290 T C -0.572 174.129 174.700 0.002 0.000 1.071 290 T CA 0.061 62.055 62.100 -0.177 0.000 1.128 290 T CB 0.529 69.294 68.868 -0.171 0.000 0.984 290 T HN 0.746 nan 8.240 nan 0.000 0.549 291 F N 1.346 121.144 119.950 -0.253 0.000 2.722 291 F HA 0.580 5.046 4.527 -0.102 0.000 0.336 291 F C 0.615 176.313 175.800 -0.170 0.000 1.216 291 F CA -1.275 56.628 58.000 -0.160 0.000 1.065 291 F CB 0.570 39.496 39.000 -0.123 0.000 1.325 291 F HN 0.807 nan 8.300 nan 0.000 0.524 292 A N 6.306 128.901 122.820 -0.374 0.000 1.903 292 A HA -0.068 4.181 4.320 -0.118 0.000 0.219 292 A C -0.996 176.307 177.584 -0.470 0.000 1.191 292 A CA 2.278 54.094 52.037 -0.368 0.000 0.638 292 A CB -1.722 17.126 19.000 -0.254 0.000 0.823 292 A HN 0.636 nan 8.150 nan 0.000 0.451 293 P HA -0.118 nan 4.420 nan 0.000 0.215 293 P C 1.633 178.764 177.300 -0.281 0.000 1.153 293 P CA 1.426 64.229 63.100 -0.495 0.000 0.853 293 P CB -0.111 31.218 31.700 -0.619 0.000 0.788 294 V N 0.383 120.166 119.914 -0.218 0.000 2.270 294 V HA -0.257 3.793 4.120 -0.118 0.000 0.245 294 V C 2.419 178.476 176.094 -0.063 0.000 1.043 294 V CA 2.049 64.321 62.300 -0.046 0.000 1.014 294 V CB -1.385 30.468 31.823 0.050 0.000 0.645 294 V HN 0.250 nan 8.190 nan 0.000 0.447 295 N N 0.902 119.505 118.700 -0.163 0.000 2.049 295 N HA -0.288 4.381 4.740 -0.118 0.000 0.198 295 N C 1.593 177.018 175.510 -0.141 0.000 1.030 295 N CA 2.621 55.610 53.050 -0.102 0.000 0.870 295 N CB -0.360 38.016 38.487 -0.185 0.000 1.045 295 N HN 0.681 nan 8.380 nan 0.000 0.434 296 N N -0.322 118.199 118.700 -0.298 0.000 2.216 296 N HA -0.069 4.600 4.740 -0.118 0.000 0.183 296 N C 1.909 177.279 175.510 -0.235 0.000 1.017 296 N CA 0.679 53.459 53.050 -0.449 0.000 0.861 296 N CB 0.161 38.322 38.487 -0.542 0.000 0.986 296 N HN 0.032 nan 8.380 nan 0.000 0.428 297 V N 1.896 121.723 119.914 -0.146 0.000 2.255 297 V HA -0.268 3.782 4.120 -0.118 0.000 0.247 297 V C 2.505 178.554 176.094 -0.075 0.000 1.051 297 V CA 2.090 64.341 62.300 -0.081 0.000 1.018 297 V CB -0.872 30.942 31.823 -0.014 0.000 0.641 297 V HN 0.325 nan 8.190 nan 0.000 0.445 298 A N -0.159 122.662 122.820 0.001 0.000 1.908 298 A HA -0.149 4.100 4.320 -0.118 0.000 0.218 298 A C 2.415 179.982 177.584 -0.028 0.000 1.181 298 A CA 2.300 54.370 52.037 0.054 0.000 0.627 298 A CB -0.851 18.256 19.000 0.178 0.000 0.818 298 A HN 0.598 nan 8.150 nan 0.000 0.445 299 A N -0.215 122.589 122.820 -0.026 0.000 1.902 299 A HA 0.170 4.419 4.320 -0.118 0.000 0.217 299 A C 2.528 180.075 177.584 -0.062 0.000 1.181 299 A CA 2.139 54.168 52.037 -0.014 0.000 0.623 299 A CB -1.065 17.948 19.000 0.022 0.000 0.818 299 A HN 1.066 nan 8.150 nan 0.000 0.443 300 A N -0.243 122.513 122.820 -0.106 0.000 1.877 300 A HA -0.060 4.189 4.320 -0.118 0.000 0.216 300 A C 2.168 179.640 177.584 -0.185 0.000 1.186 300 A CA 1.600 53.571 52.037 -0.109 0.000 0.620 300 A CB -0.637 18.301 19.000 -0.103 0.000 0.822 300 A HN 0.471 nan 8.150 nan 0.000 0.443 301 L N -1.096 119.916 121.223 -0.352 0.000 2.156 301 L HA -0.164 4.105 4.340 -0.118 0.000 0.208 301 L C 2.764 179.264 176.870 -0.616 0.000 1.095 301 L CA 0.931 55.389 54.840 -0.635 0.000 0.770 301 L CB -0.685 40.651 42.059 -1.205 0.000 0.914 301 L HN 0.666 nan 8.230 nan 0.000 0.439 302 C N 0.406 119.459 119.300 -0.412 0.000 2.413 302 C HA -0.228 4.162 4.460 -0.118 0.000 0.277 302 C C 3.145 178.122 174.990 -0.022 0.000 1.228 302 C CA 1.122 60.093 59.018 -0.077 0.000 1.731 302 C CB -0.686 27.074 27.740 0.034 0.000 2.042 302 C HN 0.580 nan 8.230 nan 0.000 0.468 303 A N 0.281 123.082 122.820 -0.032 0.000 1.902 303 A HA 0.100 4.349 4.320 -0.118 0.000 0.217 303 A C 2.495 180.093 177.584 0.024 0.000 1.181 303 A CA 2.332 54.377 52.037 0.014 0.000 0.623 303 A CB -1.208 17.801 19.000 0.015 0.000 0.818 303 A HN 0.919 nan 8.150 nan 0.000 0.443 304 A N 0.035 122.844 122.820 -0.019 0.000 1.908 304 A HA -0.225 4.024 4.320 -0.118 0.000 0.218 304 A C 1.787 179.394 177.584 0.039 0.000 1.181 304 A CA 2.091 54.135 52.037 0.011 0.000 0.627 304 A CB -0.664 18.315 19.000 -0.035 0.000 0.818 304 A HN 0.450 nan 8.150 nan 0.000 0.445 305 D N -0.536 119.884 120.400 0.033 0.000 2.144 305 D HA -0.081 4.488 4.640 -0.118 0.000 0.199 305 D C 2.036 178.399 176.300 0.105 0.000 0.984 305 D CA 1.249 55.295 54.000 0.077 0.000 0.834 305 D CB -0.296 40.585 40.800 0.135 0.000 0.955 305 D HN 0.212 nan 8.370 nan 0.000 0.465 306 V N 0.816 120.794 119.914 0.107 0.000 2.295 306 V HA -0.204 3.845 4.120 -0.118 0.000 0.246 306 V C 2.458 178.657 176.094 0.175 0.000 1.049 306 V CA 1.128 63.522 62.300 0.157 0.000 1.024 306 V CB -0.323 31.576 31.823 0.128 0.000 0.648 306 V HN 0.198 nan 8.190 nan 0.000 0.447 307 I N -0.493 120.161 120.570 0.140 0.000 2.286 307 I HA -0.238 3.861 4.170 -0.118 0.000 0.248 307 I C 2.515 178.727 176.117 0.159 0.000 1.115 307 I CA 1.590 62.990 61.300 0.168 0.000 1.392 307 I CB -0.326 37.808 38.000 0.224 0.000 1.065 307 I HN 0.267 nan 8.210 nan 0.000 0.418 308 K N 0.007 120.436 120.400 0.049 0.000 2.103 308 K HA -0.158 4.091 4.320 -0.118 0.000 0.204 308 K C 2.099 178.626 176.600 -0.121 0.000 1.052 308 K CA 1.267 57.412 56.287 -0.238 0.000 0.945 308 K CB -0.263 32.027 32.500 -0.350 0.000 0.722 308 K HN 0.129 nan 8.250 nan 0.000 0.443 309 F N 2.017 121.898 119.950 -0.116 0.000 2.095 309 F HA -0.190 4.265 4.527 -0.120 0.000 0.298 309 F C 1.798 177.552 175.800 -0.077 0.000 1.104 309 F CA 1.449 59.394 58.000 -0.092 0.000 1.232 309 F CB -0.145 38.822 39.000 -0.055 0.000 0.987 309 F HN -0.118 nan 8.300 nan 0.000 0.475 310 I N -0.304 120.187 120.570 -0.131 0.000 2.277 310 I HA -0.098 4.001 4.170 -0.118 0.000 0.243 310 I C 2.719 178.726 176.117 -0.183 0.000 1.094 310 I CA 1.190 62.360 61.300 -0.217 0.000 1.393 310 I CB -1.272 36.703 38.000 -0.041 0.000 1.078 310 I HN 0.251 nan 8.210 nan 0.000 0.417 311 G N 0.114 108.863 108.800 -0.085 0.000 2.443 311 G HA2 -0.210 3.679 3.960 -0.118 0.000 0.219 311 G HA3 -0.210 3.679 3.960 -0.118 0.000 0.219 311 G C 1.080 175.946 174.900 -0.057 0.000 1.131 311 G CA 0.550 45.622 45.100 -0.047 0.000 0.775 311 G HN 0.406 nan 8.290 nan 0.000 0.547 312 K N -1.894 118.411 120.400 -0.158 0.000 3.341 312 K HA -0.289 3.960 4.320 -0.118 0.000 0.305 312 K C 1.095 177.601 176.600 -0.157 0.000 1.270 312 K CA 1.158 57.330 56.287 -0.192 0.000 0.897 312 K CB -1.992 30.399 32.500 -0.181 0.000 1.264 312 K HN 0.777 nan 8.250 nan 0.000 0.468 313 Y N -1.903 118.271 120.300 -0.210 0.000 2.500 313 Y HA 0.430 4.905 4.550 -0.124 0.000 0.270 313 Y C 0.594 176.378 175.900 -0.194 0.000 1.134 313 Y CA 0.147 58.123 58.100 -0.206 0.000 1.293 313 Y CB 0.686 39.001 38.460 -0.243 0.000 1.063 313 Y HN 0.031 nan 8.280 nan 0.000 0.534 314 S N 0.069 115.322 115.700 -0.746 0.000 2.547 314 S HA 0.306 4.705 4.470 -0.118 0.000 0.270 314 S C -1.624 172.734 174.600 -0.404 0.000 1.150 314 S CA -0.883 56.982 58.200 -0.559 0.000 0.850 314 S CB 1.095 63.766 63.200 -0.882 0.000 1.118 314 S HN 0.184 nan 8.310 nan 0.000 0.461 315 E N 2.941 123.015 120.200 -0.209 0.000 2.299 315 E HA 0.303 4.582 4.350 -0.118 0.000 0.272 315 E C -2.378 174.166 176.600 -0.093 0.000 1.043 315 E CA -1.945 54.385 56.400 -0.117 0.000 0.895 315 E CB 0.352 30.020 29.700 -0.052 0.000 1.011 315 E HN 0.360 nan 8.360 nan 0.000 0.432 316 P HA -0.039 nan 4.420 nan 0.000 0.265 316 P C 0.626 177.948 177.300 0.037 0.000 1.193 316 P CA -0.162 62.944 63.100 0.009 0.000 0.765 316 P CB 0.529 32.255 31.700 0.043 0.000 0.823 317 L N 2.509 123.795 121.223 0.106 0.000 2.141 317 L HA -0.132 4.137 4.340 -0.118 0.000 0.209 317 L C 1.861 178.747 176.870 0.027 0.000 1.094 317 L CA 2.037 56.944 54.840 0.112 0.000 0.763 317 L CB -1.497 40.712 42.059 0.249 0.000 0.908 317 L HN 0.404 nan 8.230 nan 0.000 0.437 318 S N -1.698 114.018 115.700 0.026 0.000 2.614 318 S HA 0.185 4.584 4.470 -0.118 0.000 0.230 318 S C 0.520 175.066 174.600 -0.089 0.000 0.952 318 S CA -0.507 57.629 58.200 -0.108 0.000 0.949 318 S CB -0.416 62.686 63.200 -0.163 0.000 0.786 318 S HN -0.009 nan 8.310 nan 0.000 0.478 319 L N 3.607 124.793 121.223 -0.063 0.000 2.584 319 L HA 0.229 4.498 4.340 -0.118 0.000 0.272 319 L C 0.694 177.521 176.870 -0.071 0.000 1.195 319 L CA 0.733 55.530 54.840 -0.073 0.000 0.920 319 L CB -1.188 40.842 42.059 -0.050 0.000 1.173 319 L HN 0.380 nan 8.230 nan 0.000 0.489 320 N N 1.871 120.528 118.700 -0.071 0.000 2.800 320 N HA -0.215 4.454 4.740 -0.118 0.000 0.250 320 N C -0.248 175.216 175.510 -0.076 0.000 1.078 320 N CA 0.943 53.958 53.050 -0.059 0.000 0.804 320 N CB -0.600 37.858 38.487 -0.049 0.000 1.135 320 N HN 0.640 nan 8.380 nan 0.000 0.565 321 K N -0.022 120.319 120.400 -0.099 0.000 2.542 321 K HA 0.369 4.619 4.320 -0.118 0.000 0.259 321 K C -0.523 175.979 176.600 -0.163 0.000 0.932 321 K CA -0.580 55.627 56.287 -0.133 0.000 0.820 321 K CB 2.705 35.112 32.500 -0.156 0.000 1.345 321 K HN 0.032 nan 8.250 nan 0.000 0.432 322 R N 3.720 124.129 120.500 -0.152 0.000 2.265 322 R HA 0.436 4.705 4.340 -0.118 0.000 0.328 322 R C -1.004 175.182 176.300 -0.191 0.000 0.969 322 R CA -0.409 55.601 56.100 -0.151 0.000 0.832 322 R CB 0.495 30.753 30.300 -0.071 0.000 1.139 322 R HN 0.547 nan 8.270 nan 0.000 0.457 323 I N 3.304 123.669 120.570 -0.340 0.000 2.354 323 I HA 0.379 4.478 4.170 -0.118 0.000 0.292 323 I C 0.504 176.582 176.117 -0.064 0.000 0.989 323 I CA -0.698 60.419 61.300 -0.304 0.000 1.188 323 I CB 2.152 39.747 38.000 -0.674 0.000 1.342 323 I HN 0.688 nan 8.210 nan 0.000 0.457 324 G N 6.912 115.799 108.800 0.146 0.000 2.416 324 G HA2 0.750 4.639 3.960 -0.118 0.000 0.324 324 G HA3 0.750 4.639 3.960 -0.118 0.000 0.324 324 G C -0.822 174.328 174.900 0.417 0.000 1.194 324 G CA -0.432 44.800 45.100 0.219 0.000 0.922 324 G HN 0.487 nan 8.290 nan 0.000 0.467 325 I N 2.161 122.933 120.570 0.338 0.000 2.382 325 I HA 0.265 4.364 4.170 -0.118 0.000 0.286 325 I C -0.023 176.323 176.117 0.382 0.000 1.002 325 I CA -0.738 60.810 61.300 0.414 0.000 1.135 325 I CB 1.496 39.675 38.000 0.299 0.000 1.288 325 I HN 0.399 nan 8.210 nan 0.000 0.448 326 W N 4.159 125.523 121.300 0.106 0.000 2.150 326 W HA 0.086 4.669 4.660 -0.129 0.000 0.341 326 W C 1.116 177.690 176.519 0.091 0.000 1.276 326 W CA -0.277 57.122 57.345 0.090 0.000 1.238 326 W CB 1.290 30.791 29.460 0.067 0.000 1.128 326 W HN 0.579 nan 8.180 nan 0.000 0.581 327 S N -1.224 114.634 115.700 0.264 0.000 2.520 327 S HA -0.090 4.310 4.470 -0.118 0.000 0.219 327 S C 0.468 175.180 174.600 0.186 0.000 1.028 327 S CA 0.307 58.632 58.200 0.209 0.000 0.921 327 S CB -0.010 63.314 63.200 0.206 0.000 0.844 327 S HN 0.557 nan 8.310 nan 0.000 0.495 328 D N 1.313 121.831 120.400 0.197 0.000 2.431 328 D HA 0.170 4.740 4.640 -0.118 0.000 0.213 328 D C 0.339 176.728 176.300 0.149 0.000 1.130 328 D CA -0.271 53.815 54.000 0.143 0.000 0.834 328 D CB -0.132 40.727 40.800 0.098 0.000 0.985 328 D HN 0.755 nan 8.370 nan 0.000 0.504 329 E N -0.277 120.038 120.200 0.191 0.000 2.433 329 E HA 0.396 4.676 4.350 -0.118 0.000 0.278 329 E C -0.980 175.681 176.600 0.102 0.000 0.976 329 E CA -1.106 55.359 56.400 0.108 0.000 0.793 329 E CB 1.190 30.919 29.700 0.048 0.000 1.311 329 E HN -0.080 nan 8.360 nan 0.000 0.460 330 I N 1.580 122.173 120.570 0.038 0.000 2.278 330 I HA 0.292 4.391 4.170 -0.118 0.000 0.296 330 I C -0.150 175.952 176.117 -0.024 0.000 1.121 330 I CA -0.015 61.306 61.300 0.036 0.000 1.267 330 I CB -0.013 38.001 38.000 0.024 0.000 1.447 330 I HN 0.392 nan 8.210 nan 0.000 0.509 331 K N 6.919 127.319 120.400 0.000 0.000 2.569 331 K HA 0.567 4.817 4.320 -0.118 0.000 0.259 331 K C -1.917 174.714 176.600 0.052 0.000 0.932 331 K CA -0.645 55.557 56.287 -0.142 0.000 0.833 331 K CB 2.768 34.913 32.500 -0.593 0.000 1.340 331 K HN 0.535 nan 8.250 nan 0.000 0.429 332 I N 2.724 123.318 120.570 0.040 0.000 2.619 332 I HA 0.461 4.560 4.170 -0.118 0.000 0.292 332 I C -1.798 174.423 176.117 0.174 0.000 1.100 332 I CA -0.565 60.857 61.300 0.203 0.000 1.043 332 I CB 1.759 39.869 38.000 0.183 0.000 1.239 332 I HN 0.881 nan 8.210 nan 0.000 0.420 333 H N 4.787 123.971 119.070 0.190 0.000 2.894 333 H HA 0.632 5.116 4.556 -0.121 0.000 0.367 333 H C -1.495 173.912 175.328 0.131 0.000 1.144 333 H CA -0.434 55.693 56.048 0.130 0.000 1.180 333 H CB 1.848 31.706 29.762 0.160 0.000 1.758 333 H HN 0.492 nan 8.280 nan 0.000 0.541 334 S N 4.069 119.444 115.700 -0.542 0.000 2.478 334 S HA 0.270 4.669 4.470 -0.118 0.000 0.312 334 S C -0.601 173.698 174.600 -0.502 0.000 1.094 334 S CA -1.053 56.914 58.200 -0.388 0.000 1.081 334 S CB 1.737 64.799 63.200 -0.231 0.000 1.007 334 S HN 0.761 nan 8.310 nan 0.000 0.475 335 Q N 2.409 122.063 119.800 -0.243 0.000 2.274 335 Q HA 0.243 4.512 4.340 -0.118 0.000 0.256 335 Q C -0.337 175.595 176.000 -0.113 0.000 0.927 335 Q CA -0.487 55.245 55.803 -0.119 0.000 0.939 335 Q CB 0.609 29.340 28.738 -0.013 0.000 1.201 335 Q HN 0.802 nan 8.270 nan 0.000 0.426 336 N N 4.054 122.700 118.700 -0.089 0.000 2.483 336 N HA -0.012 4.657 4.740 -0.118 0.000 0.264 336 N C -0.391 175.074 175.510 -0.074 0.000 1.197 336 N CA 0.543 53.547 53.050 -0.076 0.000 0.927 336 N CB 0.467 38.921 38.487 -0.056 0.000 1.065 336 N HN 0.608 nan 8.380 nan 0.000 0.461 337 M N 2.448 122.005 119.600 -0.072 0.000 3.004 337 M HA 0.266 4.675 4.480 -0.118 0.000 0.365 337 M C 0.517 176.794 176.300 -0.039 0.000 1.317 337 M CA -0.528 54.732 55.300 -0.067 0.000 0.821 337 M CB 0.286 32.843 32.600 -0.073 0.000 1.387 337 M HN 0.523 nan 8.290 nan 0.000 0.501 338 G N 1.155 109.934 108.800 -0.036 0.000 2.594 338 G HA2 0.283 4.172 3.960 -0.118 0.000 0.243 338 G HA3 0.283 4.172 3.960 -0.118 0.000 0.243 338 G C -0.069 174.825 174.900 -0.009 0.000 1.229 338 G CA -0.394 44.693 45.100 -0.022 0.000 0.843 338 G HN 0.491 nan 8.290 nan 0.000 0.578 339 R N -0.184 120.317 120.500 0.001 0.000 2.537 339 R HA 0.270 4.539 4.340 -0.118 0.000 0.280 339 R C 0.040 176.343 176.300 0.006 0.000 1.058 339 R CA 0.153 56.261 56.100 0.014 0.000 1.057 339 R CB 0.407 30.717 30.300 0.018 0.000 0.973 339 R HN 0.439 nan 8.270 nan 0.000 0.438 340 S N 4.530 120.236 115.700 0.009 0.000 2.478 340 S HA 0.391 4.790 4.470 -0.118 0.000 0.312 340 S C -1.931 172.674 174.600 0.008 0.000 1.094 340 S CA -1.748 56.455 58.200 0.004 0.000 1.081 340 S CB 1.747 64.946 63.200 -0.001 0.000 1.007 340 S HN 0.516 nan 8.310 nan 0.000 0.475 341 P HA -0.013 nan 4.420 nan 0.000 0.221 341 P C 1.368 178.672 177.300 0.006 0.000 1.150 341 P CA 0.488 63.592 63.100 0.007 0.000 0.800 341 P CB 0.067 31.770 31.700 0.004 0.000 0.787 342 V N -0.454 119.463 119.914 0.004 0.000 2.515 342 V HA -0.156 3.893 4.120 -0.118 0.000 0.250 342 V C 1.594 177.691 176.094 0.005 0.000 1.058 342 V CA 0.466 62.768 62.300 0.003 0.000 1.064 342 V CB -1.073 30.751 31.823 0.001 0.000 0.675 342 V HN 0.228 nan 8.190 nan 0.000 0.461 343 C N 2.228 121.532 119.300 0.007 0.000 2.275 343 C HA -0.052 4.337 4.460 -0.118 0.000 0.391 343 C C 2.502 177.497 174.990 0.009 0.000 1.503 343 C CA 0.631 59.655 59.018 0.009 0.000 1.502 343 C CB -0.240 27.509 27.740 0.014 0.000 2.529 343 C HN 0.719 nan 8.230 nan 0.000 0.588 344 S N 3.550 119.255 115.700 0.008 0.000 2.453 344 S HA -0.074 4.325 4.470 -0.118 0.000 0.231 344 S C 1.228 175.831 174.600 0.005 0.000 1.005 344 S CA 1.390 59.594 58.200 0.006 0.000 0.949 344 S CB -0.193 63.011 63.200 0.007 0.000 0.774 344 S HN 0.771 nan 8.310 nan 0.000 0.510 345 V N 1.383 121.302 119.914 0.009 0.000 2.436 345 V HA 0.002 4.051 4.120 -0.118 0.000 0.240 345 V C 2.633 178.729 176.094 0.005 0.000 1.040 345 V CA 1.166 63.468 62.300 0.004 0.000 1.052 345 V CB -0.352 31.474 31.823 0.006 0.000 0.707 345 V HN 0.863 nan 8.190 nan 0.000 0.469 346 C N -0.228 119.080 119.300 0.014 0.000 3.038 346 C HA 0.665 5.055 4.460 -0.118 0.000 0.279 346 C C 1.251 176.261 174.990 0.034 0.000 1.276 346 C CA -0.376 58.661 59.018 0.033 0.000 1.697 346 C CB -1.310 26.469 27.740 0.064 0.000 2.032 346 C HN 0.378 nan 8.230 nan 0.000 0.636 347 G N 0.000 108.813 108.800 0.022 0.000 5.446 347 G HA2 0.000 3.889 3.960 -0.118 0.000 0.244 347 G HA3 0.000 3.889 3.960 -0.118 0.000 0.244 347 G CA 0.000 45.110 45.100 0.017 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925