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 1ndo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYNNKILVS ESGLSQKHLI HGDEELFQHE LKTIFARNWL FLTHDSLIPA DATA SEQUENCE PGDYVTAKMG IDEVIVSRQN DGSIRAFLNV CRHRGKTLVS VEAGNAKGFV DATA SEQUENCE CSYHGWGFGS NGELQSVPFE KDLYGESLNK KCLGLKEVAR VESFHGFIYG DATA SEQUENCE CFDQEAPPLM DYLGDAAWYL EPMFKHSGGL ELVGPPGKVV IKANWKAPAE DATA SEQUENCE NFVGDAYHVG WTHASSLRSG ESIFSSLAGN AALPPEGAGL QMTSKYGSGM DATA SEQUENCE GVLWDGYSGV HSADLVPELM AFGGAKQERL NKEIGDVRAR IYRSHLNCTV DATA SEQUENCE FPNNSMLTCS GVFKVWNPID ANTTEVWTYA IVEKDMPEDL KRRLADSVQR DATA SEQUENCE TFGPAGFWES DDNDNMETAS QNGKKYQSRD SDLLSNLGFG EDVYGDAVYP DATA SEQUENCE GVVGKSAIGE TSYRGFYRAY QAHVSSSNWA EFEHASSTWH TELTKTT 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 0.000 175.885 176.300 -0.691 0.000 1.140 1 M CA 0.000 55.020 55.300 -0.467 0.000 0.988 1 M CB 0.000 32.275 32.600 -0.541 0.000 1.302 2 N N 2.403 120.806 118.700 -0.494 0.000 2.439 2 N HA 0.275 5.016 4.740 0.001 0.000 0.249 2 N C -0.958 174.316 175.510 -0.392 0.000 1.003 2 N CA 0.047 52.864 53.050 -0.388 0.000 0.942 2 N CB 0.498 38.874 38.487 -0.185 0.000 1.115 2 N HN 0.562 nan 8.380 nan 0.000 0.505 3 Y N 2.190 122.395 120.300 -0.159 0.000 2.462 3 Y HA 0.203 4.754 4.550 0.001 0.000 0.293 3 Y C 1.415 177.277 175.900 -0.065 0.000 1.195 3 Y CA -0.051 57.946 58.100 -0.172 0.000 1.276 3 Y CB -0.188 37.989 38.460 -0.472 0.000 1.082 3 Y HN 0.588 nan 8.280 nan 0.000 0.514 4 N N -0.258 118.475 118.700 0.055 0.000 2.333 4 N HA -0.101 4.640 4.740 0.001 0.000 0.183 4 N C 1.370 176.897 175.510 0.028 0.000 1.030 4 N CA 0.628 53.710 53.050 0.054 0.000 0.867 4 N CB 0.025 38.533 38.487 0.036 0.000 1.027 4 N HN 0.191 nan 8.380 nan 0.000 0.435 5 N N 1.212 119.911 118.700 -0.003 0.000 2.216 5 N HA -0.077 4.664 4.740 0.001 0.000 0.183 5 N C 0.408 175.910 175.510 -0.014 0.000 1.017 5 N CA 0.815 53.855 53.050 -0.015 0.000 0.861 5 N CB -0.160 38.304 38.487 -0.038 0.000 0.986 5 N HN 0.049 nan 8.380 nan 0.000 0.428 6 K N 1.758 122.142 120.400 -0.026 0.000 2.402 6 K HA 0.170 4.491 4.320 0.001 0.000 0.285 6 K C -0.482 176.153 176.600 0.059 0.000 1.054 6 K CA 0.187 56.472 56.287 -0.005 0.000 1.001 6 K CB -0.172 32.305 32.500 -0.038 0.000 0.946 6 K HN 0.064 nan 8.250 nan 0.000 0.473 7 I N 7.527 128.119 120.570 0.036 0.000 2.282 7 I HA 0.047 4.218 4.170 0.001 0.000 0.290 7 I C 0.567 176.714 176.117 0.051 0.000 1.090 7 I CA -0.144 61.181 61.300 0.040 0.000 1.231 7 I CB 0.519 38.526 38.000 0.011 0.000 1.434 7 I HN 0.619 nan 8.210 nan 0.000 0.487 8 L N 6.431 127.710 121.223 0.094 0.000 2.477 8 L HA 0.209 4.549 4.340 0.001 0.000 0.220 8 L C 0.064 176.969 176.870 0.058 0.000 1.106 8 L CA 0.394 55.293 54.840 0.099 0.000 0.851 8 L CB 0.177 42.358 42.059 0.203 0.000 0.994 8 L HN 0.263 nan 8.230 nan 0.000 0.462 9 V N -0.068 119.891 119.914 0.075 0.000 2.483 9 V HA 0.277 4.398 4.120 0.001 0.000 0.297 9 V C 0.232 176.335 176.094 0.015 0.000 1.027 9 V CA -0.829 61.501 62.300 0.050 0.000 0.855 9 V CB 1.731 33.651 31.823 0.162 0.000 0.995 9 V HN 0.246 nan 8.190 nan 0.000 0.424 10 S N 2.931 118.613 115.700 -0.029 0.000 2.608 10 S HA 0.338 4.809 4.470 0.001 0.000 0.261 10 S C 0.124 174.695 174.600 -0.049 0.000 1.314 10 S CA -0.466 57.706 58.200 -0.046 0.000 0.992 10 S CB 0.714 63.869 63.200 -0.075 0.000 0.935 10 S HN 0.840 nan 8.310 nan 0.000 0.564 11 E N 0.090 120.253 120.200 -0.062 0.000 2.502 11 E HA 0.045 4.396 4.350 0.001 0.000 0.261 11 E C -0.068 176.469 176.600 -0.106 0.000 0.974 11 E CA 0.774 57.136 56.400 -0.063 0.000 0.936 11 E CB -0.108 29.556 29.700 -0.059 0.000 0.926 11 E HN 0.772 nan 8.360 nan 0.000 0.459 12 S N 2.194 117.857 115.700 -0.062 0.000 3.382 12 S HA -0.223 4.248 4.470 0.001 0.000 0.293 12 S C 0.860 175.421 174.600 -0.065 0.000 1.262 12 S CA 0.756 58.921 58.200 -0.059 0.000 0.969 12 S CB -1.917 61.169 63.200 -0.191 0.000 1.136 12 S HN 1.263 nan 8.310 nan 0.000 0.635 13 G N 0.197 108.990 108.800 -0.012 0.000 2.258 13 G HA2 -0.356 3.605 3.960 0.001 0.000 0.274 13 G HA3 -0.356 3.605 3.960 0.001 0.000 0.274 13 G C 0.553 175.439 174.900 -0.024 0.000 1.021 13 G CA 0.646 45.781 45.100 0.058 0.000 0.798 13 G HN 0.671 nan 8.290 nan 0.000 0.507 14 L N -0.131 120.995 121.223 -0.162 0.000 2.201 14 L HA 0.164 4.504 4.340 0.001 0.000 0.212 14 L C 1.618 178.398 176.870 -0.150 0.000 1.105 14 L CA 1.431 56.136 54.840 -0.225 0.000 0.775 14 L CB -0.269 41.578 42.059 -0.354 0.000 0.913 14 L HN 0.712 nan 8.230 nan 0.000 0.440 15 S N -1.838 113.785 115.700 -0.128 0.000 2.547 15 S HA 0.631 5.102 4.470 0.001 0.000 0.270 15 S C -1.174 173.327 174.600 -0.164 0.000 1.150 15 S CA -1.057 57.056 58.200 -0.145 0.000 0.850 15 S CB 2.335 65.457 63.200 -0.130 0.000 1.118 15 S HN -0.001 nan 8.310 nan 0.000 0.461 16 Q N 0.976 120.634 119.800 -0.236 0.000 2.394 16 Q HA 0.587 4.928 4.340 0.001 0.000 0.273 16 Q C -1.188 174.682 176.000 -0.216 0.000 1.089 16 Q CA -0.970 54.664 55.803 -0.281 0.000 0.812 16 Q CB 1.288 29.679 28.738 -0.577 0.000 1.353 16 Q HN 0.518 nan 8.270 nan 0.000 0.438 17 K N 1.158 121.471 120.400 -0.144 0.000 2.350 17 K HA 0.010 4.331 4.320 0.001 0.000 0.279 17 K C 0.462 177.005 176.600 -0.095 0.000 1.027 17 K CA 0.178 56.413 56.287 -0.087 0.000 0.969 17 K CB 0.292 32.772 32.500 -0.034 0.000 0.954 17 K HN 0.792 nan 8.250 nan 0.000 0.474 18 H N 1.961 120.935 119.070 -0.160 0.000 2.491 18 H HA -0.102 4.454 4.556 0.001 0.000 0.290 18 H C 1.652 176.901 175.328 -0.131 0.000 1.050 18 H CA 0.878 56.827 56.048 -0.165 0.000 1.309 18 H CB 0.350 30.057 29.762 -0.091 0.000 1.392 18 H HN 0.449 nan 8.280 nan 0.000 0.554 19 L N 0.288 121.520 121.223 0.016 0.000 2.353 19 L HA -0.080 4.261 4.340 0.001 0.000 0.220 19 L C 2.173 179.068 176.870 0.041 0.000 1.133 19 L CA 1.254 56.098 54.840 0.007 0.000 0.798 19 L CB -0.898 41.171 42.059 0.016 0.000 0.922 19 L HN 0.352 nan 8.230 nan 0.000 0.445 20 I N -2.554 118.004 120.570 -0.019 0.000 2.530 20 I HA -0.222 3.949 4.170 0.001 0.000 0.257 20 I C 1.837 177.978 176.117 0.040 0.000 1.179 20 I CA 1.437 62.736 61.300 -0.002 0.000 1.440 20 I CB -0.820 37.118 38.000 -0.103 0.000 1.087 20 I HN 0.254 nan 8.210 nan 0.000 0.440 21 H N 0.930 120.036 119.070 0.061 0.000 2.553 21 H HA 0.333 4.890 4.556 0.001 0.000 0.265 21 H C 1.942 177.303 175.328 0.054 0.000 0.964 21 H CA 0.661 56.732 56.048 0.037 0.000 1.156 21 H CB 0.715 30.511 29.762 0.056 0.000 1.411 21 H HN 0.568 nan 8.280 nan 0.000 0.558 22 G N -1.003 107.892 108.800 0.158 0.000 2.989 22 G HA2 -0.072 3.888 3.960 0.001 0.000 0.221 22 G HA3 -0.072 3.888 3.960 0.001 0.000 0.221 22 G C 0.072 175.034 174.900 0.103 0.000 1.050 22 G CA -0.180 44.979 45.100 0.099 0.000 0.913 22 G HN 0.141 nan 8.290 nan 0.000 0.587 23 D N 1.230 121.713 120.400 0.139 0.000 2.339 23 D HA 0.103 4.743 4.640 0.001 0.000 0.256 23 D C 0.814 177.237 176.300 0.205 0.000 1.214 23 D CA -0.164 53.928 54.000 0.153 0.000 0.877 23 D CB 1.120 42.021 40.800 0.169 0.000 1.111 23 D HN 0.049 nan 8.370 nan 0.000 0.478 24 E N 3.275 123.572 120.200 0.162 0.000 2.150 24 E HA -0.145 4.206 4.350 0.001 0.000 0.193 24 E C 1.407 178.160 176.600 0.254 0.000 0.985 24 E CA 0.846 57.352 56.400 0.177 0.000 0.814 24 E CB 0.202 29.955 29.700 0.089 0.000 0.752 24 E HN 0.685 nan 8.360 nan 0.000 0.466 25 E N 0.533 120.871 120.200 0.229 0.000 2.106 25 E HA -0.142 4.208 4.350 0.001 0.000 0.192 25 E C 2.097 178.880 176.600 0.305 0.000 0.984 25 E CA 0.421 56.977 56.400 0.260 0.000 0.806 25 E CB -0.089 29.760 29.700 0.248 0.000 0.750 25 E HN 0.046 nan 8.360 nan 0.000 0.458 26 L N 0.607 122.015 121.223 0.308 0.000 2.093 26 L HA -0.119 4.222 4.340 0.001 0.000 0.208 26 L C 2.032 179.057 176.870 0.257 0.000 1.085 26 L CA 1.408 56.367 54.840 0.198 0.000 0.755 26 L CB -0.525 41.684 42.059 0.251 0.000 0.904 26 L HN 0.051 nan 8.230 nan 0.000 0.435 27 F N -0.012 120.064 119.950 0.210 0.000 2.095 27 F HA -0.274 4.253 4.527 0.001 0.000 0.298 27 F C 2.409 178.320 175.800 0.184 0.000 1.104 27 F CA 1.878 60.026 58.000 0.246 0.000 1.232 27 F CB -0.206 38.923 39.000 0.216 0.000 0.987 27 F HN 0.189 nan 8.300 nan 0.000 0.475 28 Q N -0.732 119.258 119.800 0.317 0.000 2.124 28 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 28 Q C 2.127 178.164 176.000 0.062 0.000 0.977 28 Q CA 1.972 57.880 55.803 0.175 0.000 0.850 28 Q CB -0.992 27.871 28.738 0.208 0.000 0.901 28 Q HN 0.627 nan 8.270 nan 0.000 0.429 29 H N 1.040 120.083 119.070 -0.045 0.000 2.462 29 H HA -0.014 4.543 4.556 0.001 0.000 0.292 29 H C 1.562 176.787 175.328 -0.172 0.000 1.049 29 H CA 1.427 57.377 56.048 -0.162 0.000 1.334 29 H CB 0.314 29.801 29.762 -0.458 0.000 1.404 29 H HN 0.286 nan 8.280 nan 0.000 0.544 30 E N 0.107 120.222 120.200 -0.142 0.000 2.150 30 E HA -0.126 4.225 4.350 0.001 0.000 0.193 30 E C 2.157 178.673 176.600 -0.140 0.000 0.985 30 E CA 0.927 57.250 56.400 -0.128 0.000 0.814 30 E CB 0.022 29.809 29.700 0.145 0.000 0.752 30 E HN 0.503 nan 8.360 nan 0.000 0.466 31 L N 0.948 122.068 121.223 -0.170 0.000 2.079 31 L HA -0.230 4.110 4.340 0.001 0.000 0.210 31 L C 2.600 179.385 176.870 -0.141 0.000 1.081 31 L CA 1.384 56.148 54.840 -0.127 0.000 0.752 31 L CB -0.370 41.585 42.059 -0.173 0.000 0.896 31 L HN 0.074 nan 8.230 nan 0.000 0.433 32 K N 0.014 120.288 120.400 -0.210 0.000 2.067 32 K HA -0.103 4.218 4.320 0.001 0.000 0.203 32 K C 1.963 178.381 176.600 -0.303 0.000 1.048 32 K CA 1.633 57.783 56.287 -0.228 0.000 0.954 32 K CB 0.075 32.446 32.500 -0.215 0.000 0.737 32 K HN 0.301 nan 8.250 nan 0.000 0.444 33 T N -1.462 112.828 114.554 -0.440 0.000 3.060 33 T HA 0.178 4.529 4.350 0.001 0.000 0.249 33 T C 1.567 175.992 174.700 -0.457 0.000 1.079 33 T CA -0.156 61.685 62.100 -0.432 0.000 1.013 33 T CB 0.222 68.786 68.868 -0.507 0.000 0.975 33 T HN 0.033 nan 8.240 nan 0.000 0.518 34 I N -0.510 119.784 120.570 -0.461 0.000 3.393 34 I HA 0.333 4.504 4.170 0.001 0.000 0.250 34 I C 1.598 177.305 176.117 -0.683 0.000 1.122 34 I CA 0.232 61.155 61.300 -0.628 0.000 1.484 34 I CB -0.987 36.582 38.000 -0.719 0.000 1.468 34 I HN 0.132 nan 8.210 nan 0.000 0.461 35 F N 1.694 121.446 119.950 -0.330 0.000 2.558 35 F HA 0.125 4.653 4.527 0.001 0.000 0.298 35 F C 2.346 178.048 175.800 -0.163 0.000 1.119 35 F CA 0.886 58.721 58.000 -0.275 0.000 1.451 35 F CB -0.548 38.254 39.000 -0.329 0.000 1.091 35 F HN 0.033 nan 8.300 nan 0.000 0.563 36 A N -0.608 122.174 122.820 -0.063 0.000 2.195 36 A HA 0.105 4.426 4.320 0.001 0.000 0.210 36 A C 2.150 179.702 177.584 -0.053 0.000 1.165 36 A CA 0.329 52.349 52.037 -0.029 0.000 0.806 36 A CB -0.300 18.632 19.000 -0.113 0.000 0.847 36 A HN 0.311 nan 8.150 nan 0.000 0.482 37 R N -0.698 119.694 120.500 -0.179 0.000 2.221 37 R HA 0.146 4.486 4.340 0.001 0.000 0.195 37 R C -0.066 176.167 176.300 -0.112 0.000 0.956 37 R CA 0.107 56.075 56.100 -0.219 0.000 1.064 37 R CB 0.161 30.142 30.300 -0.532 0.000 1.049 37 R HN 0.419 nan 8.270 nan 0.000 0.534 38 N N -0.661 117.922 118.700 -0.195 0.000 2.502 38 N HA 0.085 4.826 4.740 0.001 0.000 0.280 38 N C -1.272 174.092 175.510 -0.244 0.000 1.223 38 N CA -0.366 52.635 53.050 -0.082 0.000 0.966 38 N CB 0.523 39.032 38.487 0.037 0.000 1.203 38 N HN -0.001 nan 8.380 nan 0.000 0.565 39 W N 1.064 122.156 121.300 -0.348 0.000 2.287 39 W HA 0.433 5.093 4.660 0.001 0.000 0.313 39 W C -0.065 176.467 176.519 0.021 0.000 1.267 39 W CA -0.357 56.809 57.345 -0.299 0.000 1.201 39 W CB 0.430 29.500 29.460 -0.649 0.000 1.196 39 W HN 0.057 nan 8.180 nan 0.000 0.536 40 L N 4.394 125.821 121.223 0.340 0.000 2.365 40 L HA 0.415 4.756 4.340 0.001 0.000 0.273 40 L C -0.371 176.646 176.870 0.244 0.000 1.000 40 L CA -1.341 53.662 54.840 0.272 0.000 0.819 40 L CB 1.291 43.407 42.059 0.096 0.000 1.284 40 L HN 0.219 nan 8.230 nan 0.000 0.418 41 F N 2.678 122.626 119.950 -0.004 0.000 2.538 41 F HA 0.191 4.719 4.527 0.001 0.000 0.371 41 F C 0.372 176.053 175.800 -0.198 0.000 1.087 41 F CA 0.240 58.007 58.000 -0.388 0.000 1.250 41 F CB 0.547 39.397 39.000 -0.250 0.000 1.110 41 F HN 0.353 nan 8.300 nan 0.000 0.570 42 L N 2.754 123.252 121.223 -1.209 0.000 2.488 42 L HA 0.286 4.626 4.340 0.001 0.000 0.186 42 L C 0.749 177.007 176.870 -1.020 0.000 1.124 42 L CA 0.518 54.874 54.840 -0.806 0.000 0.838 42 L CB -0.022 41.764 42.059 -0.456 0.000 1.107 42 L HN 0.690 nan 8.230 nan 0.000 0.494 43 T N -2.928 110.892 114.554 -1.223 0.000 2.661 43 T HA 0.284 4.635 4.350 0.001 0.000 0.305 43 T C -2.010 172.486 174.700 -0.340 0.000 1.535 43 T CA -0.488 61.260 62.100 -0.587 0.000 1.000 43 T CB 1.243 69.970 68.868 -0.235 0.000 1.811 43 T HN 0.195 nan 8.240 nan 0.000 0.471 44 H N 0.380 119.288 119.070 -0.269 0.000 2.821 44 H HA 0.381 4.938 4.556 0.001 0.000 0.373 44 H C 0.102 175.293 175.328 -0.229 0.000 1.165 44 H CA -0.413 55.443 56.048 -0.321 0.000 1.154 44 H CB 2.369 31.827 29.762 -0.506 0.000 1.765 44 H HN 0.668 nan 8.280 nan 0.000 0.549 45 D N 1.417 121.607 120.400 -0.350 0.000 2.158 45 D HA -0.190 4.451 4.640 0.001 0.000 0.197 45 D C 1.888 178.214 176.300 0.044 0.000 0.995 45 D CA 2.034 55.954 54.000 -0.133 0.000 0.846 45 D CB -0.109 40.581 40.800 -0.184 0.000 0.941 45 D HN 0.588 nan 8.370 nan 0.000 0.456 46 S N -0.463 115.398 115.700 0.269 0.000 2.507 46 S HA -0.091 4.380 4.470 0.001 0.000 0.235 46 S C 1.644 176.237 174.600 -0.012 0.000 0.988 46 S CA 0.423 58.657 58.200 0.057 0.000 0.944 46 S CB 0.006 63.139 63.200 -0.113 0.000 0.762 46 S HN 0.065 nan 8.310 nan 0.000 0.526 47 L N 1.080 122.301 121.223 -0.004 0.000 2.556 47 L HA 0.511 4.852 4.340 0.001 0.000 0.226 47 L C 0.786 177.643 176.870 -0.022 0.000 1.089 47 L CA 0.490 55.319 54.840 -0.018 0.000 0.864 47 L CB -0.107 41.949 42.059 -0.004 0.000 1.067 47 L HN 0.623 nan 8.230 nan 0.000 0.477 48 I N -4.205 116.354 120.570 -0.018 0.000 2.948 48 I HA 0.322 4.492 4.170 0.001 0.000 0.308 48 I C -1.981 174.131 176.117 -0.007 0.000 1.478 48 I CA -1.207 60.086 61.300 -0.010 0.000 0.843 48 I CB 1.278 39.282 38.000 0.005 0.000 2.100 48 I HN -0.188 nan 8.210 nan 0.000 0.625 49 P HA 0.102 nan 4.420 nan 0.000 0.219 49 P C 0.805 178.104 177.300 -0.003 0.000 1.154 49 P CA 0.970 64.064 63.100 -0.009 0.000 0.826 49 P CB 0.469 32.163 31.700 -0.011 0.000 0.795 50 A N 0.406 123.228 122.820 0.003 0.000 2.306 50 A HA 0.616 4.936 4.320 0.001 0.000 0.330 50 A C -2.575 175.023 177.584 0.024 0.000 1.146 50 A CA -2.213 49.829 52.037 0.009 0.000 0.827 50 A CB -0.359 18.644 19.000 0.006 0.000 1.178 50 A HN -0.089 nan 8.150 nan 0.000 0.490 51 P HA 0.171 nan 4.420 nan 0.000 0.260 51 P C 1.065 178.394 177.300 0.049 0.000 1.172 51 P CA 2.305 65.425 63.100 0.034 0.000 0.760 51 P CB 0.445 32.158 31.700 0.021 0.000 0.773 52 G N 2.449 111.295 108.800 0.077 0.000 2.268 52 G HA2 -0.216 3.745 3.960 0.001 0.000 0.240 52 G HA3 -0.216 3.745 3.960 0.001 0.000 0.240 52 G C 0.053 175.067 174.900 0.191 0.000 1.010 52 G CA -0.221 44.943 45.100 0.106 0.000 0.618 52 G HN 0.500 nan 8.290 nan 0.000 0.516 53 D N 0.760 121.235 120.400 0.126 0.000 2.488 53 D HA 0.508 5.149 4.640 0.001 0.000 0.238 53 D C 0.367 176.789 176.300 0.203 0.000 1.138 53 D CA 1.070 55.127 54.000 0.094 0.000 0.873 53 D CB 0.301 41.116 40.800 0.024 0.000 1.183 53 D HN 0.729 nan 8.370 nan 0.000 0.458 54 Y N -0.994 119.375 120.300 0.114 0.000 2.597 54 Y HA 0.615 5.166 4.550 0.001 0.000 0.340 54 Y C -1.136 174.821 175.900 0.095 0.000 1.097 54 Y CA -1.282 56.899 58.100 0.135 0.000 1.037 54 Y CB 0.779 39.398 38.460 0.264 0.000 1.305 54 Y HN 0.181 nan 8.280 nan 0.000 0.463 55 V N -1.113 118.924 119.914 0.206 0.000 3.102 55 V HA 0.896 5.017 4.120 0.001 0.000 0.312 55 V C -0.355 175.879 176.094 0.234 0.000 1.135 55 V CA -0.571 61.811 62.300 0.137 0.000 1.022 55 V CB 1.389 33.265 31.823 0.089 0.000 1.056 55 V HN 1.161 nan 8.190 nan 0.000 0.436 56 T N -0.142 114.534 114.554 0.204 0.000 2.902 56 T HA 0.924 5.275 4.350 0.001 0.000 0.283 56 T C -0.119 174.733 174.700 0.253 0.000 1.009 56 T CA 0.019 62.227 62.100 0.181 0.000 1.051 56 T CB 1.486 70.446 68.868 0.153 0.000 0.999 56 T HN 1.948 nan 8.240 nan 0.000 0.474 57 A N 1.965 124.908 122.820 0.204 0.000 2.566 57 A HA 0.785 5.106 4.320 0.001 0.000 0.292 57 A C -0.886 176.730 177.584 0.053 0.000 1.112 57 A CA -1.127 51.041 52.037 0.219 0.000 0.707 57 A CB 1.400 20.436 19.000 0.060 0.000 1.302 57 A HN 0.673 nan 8.150 nan 0.000 0.409 58 K N 0.413 120.729 120.400 -0.140 0.000 2.098 58 K HA 0.640 4.961 4.320 0.001 0.000 0.258 58 K C -0.930 175.580 176.600 -0.150 0.000 0.973 58 K CA -0.152 56.045 56.287 -0.149 0.000 0.898 58 K CB 1.320 33.667 32.500 -0.254 0.000 1.057 58 K HN 0.728 nan 8.250 nan 0.000 0.447 59 M N 1.721 121.276 119.600 -0.075 0.000 1.980 59 M HA 0.205 4.686 4.480 0.001 0.000 0.282 59 M C 0.446 176.715 176.300 -0.052 0.000 0.878 59 M CA -0.216 55.078 55.300 -0.010 0.000 0.900 59 M CB 1.351 34.020 32.600 0.115 0.000 1.577 59 M HN 0.969 nan 8.290 nan 0.000 0.396 60 G N 2.642 111.289 108.800 -0.254 0.000 2.556 60 G HA2 -0.312 3.648 3.960 0.001 0.000 0.283 60 G HA3 -0.312 3.648 3.960 0.001 0.000 0.283 60 G C 0.377 175.023 174.900 -0.422 0.000 1.177 60 G CA 0.498 45.194 45.100 -0.674 0.000 0.978 60 G HN 0.878 nan 8.290 nan 0.000 0.554 61 I N -0.977 119.421 120.570 -0.286 0.000 3.728 61 I HA 0.317 4.487 4.170 0.001 0.000 0.307 61 I C 0.206 176.276 176.117 -0.079 0.000 1.276 61 I CA 0.299 61.522 61.300 -0.128 0.000 1.285 61 I CB -0.214 37.763 38.000 -0.038 0.000 1.038 61 I HN 0.229 nan 8.210 nan 0.000 0.445 62 D N 3.050 123.404 120.400 -0.076 0.000 2.344 62 D HA 0.137 4.778 4.640 0.001 0.000 0.244 62 D C -0.441 175.862 176.300 0.005 0.000 1.134 62 D CA 0.220 54.202 54.000 -0.030 0.000 0.930 62 D CB 1.555 42.336 40.800 -0.032 0.000 1.175 62 D HN 0.339 nan 8.370 nan 0.000 0.437 63 E N 0.691 120.905 120.200 0.022 0.000 2.210 63 E HA 0.416 4.767 4.350 0.001 0.000 0.266 63 E C -1.149 175.475 176.600 0.041 0.000 0.883 63 E CA -0.785 55.636 56.400 0.035 0.000 0.761 63 E CB 1.647 31.370 29.700 0.039 0.000 1.156 63 E HN 0.259 nan 8.360 nan 0.000 0.412 64 V N 1.534 121.471 119.914 0.038 0.000 2.864 64 V HA 0.620 4.741 4.120 0.001 0.000 0.314 64 V C -0.332 175.763 176.094 0.001 0.000 1.073 64 V CA -0.961 61.351 62.300 0.021 0.000 0.956 64 V CB 1.587 33.407 31.823 -0.005 0.000 1.023 64 V HN 0.621 nan 8.190 nan 0.000 0.435 65 I N 2.721 123.277 120.570 -0.023 0.000 2.315 65 I HA 0.490 4.661 4.170 0.001 0.000 0.291 65 I C -0.592 175.543 176.117 0.031 0.000 1.006 65 I CA -0.644 60.629 61.300 -0.045 0.000 1.265 65 I CB 1.710 39.547 38.000 -0.272 0.000 1.387 65 I HN 0.447 nan 8.210 nan 0.000 0.475 66 V N 5.252 125.212 119.914 0.077 0.000 2.334 66 V HA 0.386 4.507 4.120 0.001 0.000 0.281 66 V C -0.039 176.144 176.094 0.149 0.000 1.016 66 V CA -0.357 61.970 62.300 0.046 0.000 0.832 66 V CB 1.321 33.133 31.823 -0.018 0.000 0.999 66 V HN 0.770 nan 8.190 nan 0.000 0.439 67 S N 4.385 120.185 115.700 0.167 0.000 2.532 67 S HA 0.660 5.131 4.470 0.001 0.000 0.299 67 S C -0.453 174.244 174.600 0.162 0.000 1.105 67 S CA -0.853 57.499 58.200 0.254 0.000 1.018 67 S CB 1.380 64.801 63.200 0.369 0.000 1.021 67 S HN 0.784 nan 8.310 nan 0.000 0.483 68 R N 3.482 124.067 120.500 0.141 0.000 2.316 68 R HA 0.295 4.635 4.340 0.001 0.000 0.314 68 R C 0.193 176.549 176.300 0.094 0.000 1.069 68 R CA -0.023 56.128 56.100 0.085 0.000 0.959 68 R CB 0.294 30.629 30.300 0.059 0.000 0.987 68 R HN 0.597 nan 8.270 nan 0.000 0.446 69 Q N 2.842 122.689 119.800 0.079 0.000 2.471 69 Q HA 0.064 4.405 4.340 0.001 0.000 0.223 69 Q C 0.430 176.458 176.000 0.047 0.000 1.045 69 Q CA -0.272 55.575 55.803 0.073 0.000 0.956 69 Q CB 0.435 29.215 28.738 0.071 0.000 1.249 69 Q HN 0.628 nan 8.270 nan 0.000 0.549 70 N N 1.394 120.117 118.700 0.038 0.000 2.223 70 N HA -0.153 4.588 4.740 0.001 0.000 0.185 70 N C 0.813 176.333 175.510 0.018 0.000 1.016 70 N CA 1.276 54.340 53.050 0.023 0.000 0.863 70 N CB -0.094 38.402 38.487 0.015 0.000 0.983 70 N HN 0.584 nan 8.380 nan 0.000 0.429 71 D N -0.860 119.552 120.400 0.020 0.000 2.336 71 D HA 0.089 4.730 4.640 0.001 0.000 0.229 71 D C 1.223 177.529 176.300 0.010 0.000 1.061 71 D CA 0.613 54.621 54.000 0.013 0.000 0.875 71 D CB -0.338 40.471 40.800 0.015 0.000 0.904 71 D HN 0.255 nan 8.370 nan 0.000 0.525 72 G N -0.053 108.754 108.800 0.012 0.000 2.217 72 G HA2 -0.300 3.660 3.960 0.001 0.000 0.246 72 G HA3 -0.300 3.660 3.960 0.001 0.000 0.246 72 G C 0.500 175.400 174.900 0.001 0.000 0.990 72 G CA 0.509 45.611 45.100 0.004 0.000 0.627 72 G HN 0.856 nan 8.290 nan 0.000 0.522 73 S N -0.330 115.374 115.700 0.007 0.000 2.655 73 S HA 0.774 5.245 4.470 0.001 0.000 0.265 73 S C 0.112 174.716 174.600 0.007 0.000 1.240 73 S CA -0.399 57.801 58.200 0.001 0.000 0.986 73 S CB 1.718 64.921 63.200 0.005 0.000 0.985 73 S HN 0.688 nan 8.310 nan 0.000 0.562 74 I N 0.658 121.222 120.570 -0.010 0.000 2.465 74 I HA 0.515 4.686 4.170 0.001 0.000 0.291 74 I C 0.112 176.201 176.117 -0.047 0.000 1.014 74 I CA -0.602 60.688 61.300 -0.016 0.000 1.093 74 I CB 1.953 39.928 38.000 -0.042 0.000 1.267 74 I HN 0.595 nan 8.210 nan 0.000 0.431 75 R N 3.850 124.321 120.500 -0.049 0.000 2.750 75 R HA 0.880 5.221 4.340 0.001 0.000 0.281 75 R C -1.163 174.914 176.300 -0.371 0.000 0.972 75 R CA -0.853 55.118 56.100 -0.215 0.000 0.912 75 R CB 2.429 32.666 30.300 -0.104 0.000 1.187 75 R HN 0.699 nan 8.270 nan 0.000 0.464 76 A N 2.503 124.935 122.820 -0.647 0.000 2.386 76 A HA 0.819 5.140 4.320 0.001 0.000 0.311 76 A C -1.406 175.676 177.584 -0.837 0.000 1.068 76 A CA -0.509 51.204 52.037 -0.540 0.000 0.743 76 A CB 0.824 19.625 19.000 -0.332 0.000 1.258 76 A HN 0.531 nan 8.150 nan 0.000 0.429 77 F N 0.712 120.628 119.950 -0.056 0.000 2.588 77 F HA 0.516 5.043 4.527 0.001 0.000 0.310 77 F C -0.116 175.657 175.800 -0.045 0.000 1.082 77 F CA -0.935 57.038 58.000 -0.044 0.000 0.929 77 F CB 1.602 40.558 39.000 -0.074 0.000 1.254 77 F HN 0.409 nan 8.300 nan 0.000 0.455 78 L N 2.458 123.789 121.223 0.180 0.000 2.525 78 L HA 0.016 4.356 4.340 0.001 0.000 0.278 78 L C 0.792 177.662 176.870 -0.000 0.000 1.218 78 L CA 0.244 55.140 54.840 0.093 0.000 0.878 78 L CB -0.111 41.989 42.059 0.067 0.000 1.127 78 L HN 0.569 nan 8.230 nan 0.000 0.492 79 N N 3.168 121.848 118.700 -0.032 0.000 3.111 79 N HA 0.163 4.904 4.740 0.001 0.000 0.302 79 N C -1.532 173.922 175.510 -0.093 0.000 1.317 79 N CA 0.048 53.041 53.050 -0.095 0.000 1.151 79 N CB -0.254 38.192 38.487 -0.068 0.000 1.456 79 N HN 0.264 nan 8.380 nan 0.000 0.547 80 V N 0.713 120.559 119.914 -0.113 0.000 2.668 80 V HA 0.221 4.342 4.120 0.001 0.000 0.304 80 V C -0.002 176.010 176.094 -0.137 0.000 1.071 80 V CA -1.431 60.815 62.300 -0.089 0.000 0.894 80 V CB 1.275 33.065 31.823 -0.055 0.000 1.008 80 V HN 0.294 nan 8.190 nan 0.000 0.425 81 C N 5.651 124.901 119.300 -0.084 0.000 2.653 81 C HA 0.249 4.710 4.460 0.001 0.000 0.421 81 C C 2.037 177.031 174.990 0.007 0.000 1.334 81 C CA -0.271 58.719 59.018 -0.046 0.000 1.885 81 C CB 0.098 27.892 27.740 0.090 0.000 2.645 81 C HN 0.929 nan 8.230 nan 0.000 0.601 82 R N 2.180 122.764 120.500 0.140 0.000 2.280 82 R HA -0.037 4.304 4.340 0.001 0.000 0.207 82 R C 1.750 178.099 176.300 0.081 0.000 1.043 82 R CA 0.959 57.175 56.100 0.193 0.000 1.006 82 R CB -0.859 29.717 30.300 0.459 0.000 0.885 82 R HN 0.900 nan 8.270 nan 0.000 0.467 83 H N 0.387 119.258 119.070 -0.332 0.000 2.283 83 H HA 0.144 4.701 4.556 0.001 0.000 0.323 83 H C 0.626 175.770 175.328 -0.307 0.000 1.088 83 H CA 0.390 56.044 56.048 -0.657 0.000 1.511 83 H CB 0.586 29.450 29.762 -1.497 0.000 1.473 83 H HN -0.110 nan 8.280 nan 0.000 0.564 84 R N -0.073 120.122 120.500 -0.507 0.000 2.509 84 R HA 0.154 4.495 4.340 0.001 0.000 0.300 84 R C 0.561 176.810 176.300 -0.086 0.000 0.985 84 R CA 0.527 56.408 56.100 -0.364 0.000 1.092 84 R CB 1.376 31.383 30.300 -0.488 0.000 1.237 84 R HN 0.760 nan 8.270 nan 0.000 0.546 85 G N 1.976 110.748 108.800 -0.048 0.000 2.132 85 G HA2 -0.304 3.656 3.960 0.001 0.000 0.234 85 G HA3 -0.304 3.656 3.960 0.001 0.000 0.234 85 G C 0.135 175.047 174.900 0.021 0.000 0.989 85 G CA 0.166 45.258 45.100 -0.012 0.000 0.676 85 G HN 0.295 nan 8.290 nan 0.000 0.522 86 K N 0.671 121.113 120.400 0.070 0.000 2.319 86 K HA 0.375 4.695 4.320 0.001 0.000 0.265 86 K C 0.451 177.064 176.600 0.023 0.000 1.000 86 K CA 0.106 56.433 56.287 0.067 0.000 0.943 86 K CB 0.173 32.757 32.500 0.140 0.000 0.950 86 K HN 0.059 nan 8.250 nan 0.000 0.485 87 T N 4.662 119.218 114.554 0.003 0.000 2.829 87 T HA -0.020 4.331 4.350 0.001 0.000 0.293 87 T C 1.259 175.955 174.700 -0.007 0.000 0.970 87 T CA -0.353 61.740 62.100 -0.012 0.000 1.168 87 T CB 0.527 69.389 68.868 -0.009 0.000 0.911 87 T HN 0.450 nan 8.240 nan 0.000 0.535 88 L N 5.985 127.184 121.223 -0.039 0.000 2.005 88 L HA 0.098 4.438 4.340 0.001 0.000 0.207 88 L C 0.722 177.578 176.870 -0.023 0.000 1.072 88 L CA 1.694 56.515 54.840 -0.031 0.000 0.744 88 L CB 0.045 42.023 42.059 -0.134 0.000 0.895 88 L HN 0.432 nan 8.230 nan 0.000 0.433 89 V N -0.399 119.465 119.914 -0.083 0.000 2.459 89 V HA 0.323 4.444 4.120 0.001 0.000 0.295 89 V C 0.593 176.695 176.094 0.013 0.000 1.029 89 V CA 0.227 62.499 62.300 -0.048 0.000 0.874 89 V CB 1.490 33.191 31.823 -0.204 0.000 0.985 89 V HN 0.399 nan 8.190 nan 0.000 0.438 90 S N 2.281 118.014 115.700 0.055 0.000 2.650 90 S HA 0.272 4.742 4.470 0.001 0.000 0.240 90 S C 0.070 174.710 174.600 0.067 0.000 1.007 90 S CA 0.009 58.239 58.200 0.051 0.000 0.984 90 S CB 0.416 63.639 63.200 0.039 0.000 0.910 90 S HN 0.802 nan 8.310 nan 0.000 0.509 91 V N -1.507 118.472 119.914 0.108 0.000 3.177 91 V HA 0.616 4.737 4.120 0.001 0.000 0.319 91 V C 0.693 176.850 176.094 0.105 0.000 1.125 91 V CA -0.866 61.495 62.300 0.101 0.000 1.029 91 V CB 1.452 33.353 31.823 0.130 0.000 1.119 91 V HN 0.159 nan 8.190 nan 0.000 0.452 92 E N 0.944 121.169 120.200 0.042 0.000 2.276 92 E HA 0.520 4.871 4.350 0.001 0.000 0.193 92 E C 0.532 177.132 176.600 -0.000 0.000 0.983 92 E CA 0.941 57.349 56.400 0.013 0.000 0.861 92 E CB 0.881 30.534 29.700 -0.078 0.000 0.817 92 E HN 1.000 nan 8.360 nan 0.000 0.485 93 A N 0.096 122.867 122.820 -0.081 0.000 2.612 93 A HA 0.739 5.060 4.320 0.001 0.000 0.293 93 A C -0.381 176.905 177.584 -0.496 0.000 1.075 93 A CA -0.158 51.702 52.037 -0.295 0.000 0.680 93 A CB 1.642 20.531 19.000 -0.184 0.000 1.279 93 A HN 0.154 nan 8.150 nan 0.000 0.411 94 G N 0.076 108.296 108.800 -0.967 0.000 2.364 94 G HA2 0.482 4.443 3.960 0.001 0.000 0.286 94 G HA3 0.482 4.443 3.960 0.001 0.000 0.286 94 G C -1.936 172.690 174.900 -0.457 0.000 1.241 94 G CA 0.013 44.768 45.100 -0.574 0.000 0.887 94 G HN 1.126 nan 8.290 nan 0.000 0.484 95 N N 0.064 118.757 118.700 -0.012 0.000 2.430 95 N HA 0.659 5.400 4.740 0.001 0.000 0.290 95 N C -0.870 174.782 175.510 0.236 0.000 1.063 95 N CA 0.264 53.394 53.050 0.134 0.000 0.883 95 N CB 1.977 40.490 38.487 0.043 0.000 1.465 95 N HN 1.323 nan 8.380 nan 0.000 0.493 96 A N 2.823 125.781 122.820 0.230 0.000 2.612 96 A HA 0.450 4.770 4.320 0.001 0.000 0.293 96 A C -0.346 177.151 177.584 -0.145 0.000 1.075 96 A CA -0.533 51.502 52.037 -0.004 0.000 0.680 96 A CB 1.288 20.222 19.000 -0.110 0.000 1.279 96 A HN 0.626 nan 8.150 nan 0.000 0.411 97 K N 0.018 120.302 120.400 -0.194 0.000 2.367 97 K HA 0.414 4.734 4.320 0.001 0.000 0.194 97 K C 0.691 177.094 176.600 -0.328 0.000 1.027 97 K CA 0.902 57.073 56.287 -0.193 0.000 1.075 97 K CB 0.862 33.295 32.500 -0.111 0.000 0.845 97 K HN 0.962 nan 8.250 nan 0.000 0.529 98 G N -0.099 108.379 108.800 -0.538 0.000 2.623 98 G HA2 0.560 4.521 3.960 0.001 0.000 0.290 98 G HA3 0.560 4.521 3.960 0.001 0.000 0.290 98 G C -1.837 172.555 174.900 -0.847 0.000 1.437 98 G CA -0.804 43.957 45.100 -0.564 0.000 0.798 98 G HN -0.015 nan 8.290 nan 0.000 0.488 99 F N 0.041 120.000 119.950 0.015 0.000 2.539 99 F HA 0.561 5.089 4.527 0.001 0.000 0.318 99 F C 0.029 175.909 175.800 0.132 0.000 1.135 99 F CA -0.959 57.053 58.000 0.021 0.000 0.915 99 F CB 2.538 41.513 39.000 -0.041 0.000 1.176 99 F HN 0.267 nan 8.300 nan 0.000 0.440 100 V N 2.369 122.433 119.914 0.250 0.000 2.427 100 V HA 0.239 4.359 4.120 0.001 0.000 0.286 100 V C -0.054 176.190 176.094 0.250 0.000 1.034 100 V CA -0.967 61.468 62.300 0.224 0.000 0.893 100 V CB 1.628 33.527 31.823 0.126 0.000 0.982 100 V HN 0.994 nan 8.190 nan 0.000 0.452 101 C N 4.811 124.294 119.300 0.306 0.000 2.576 101 C HA 0.242 4.703 4.460 0.001 0.000 0.401 101 C C 1.940 177.048 174.990 0.198 0.000 1.314 101 C CA 0.221 59.395 59.018 0.259 0.000 1.855 101 C CB 0.101 28.032 27.740 0.317 0.000 2.537 101 C HN 1.092 nan 8.230 nan 0.000 0.578 102 S N 4.776 120.564 115.700 0.147 0.000 2.650 102 S HA -0.072 4.399 4.470 0.001 0.000 0.219 102 S C 1.202 175.871 174.600 0.115 0.000 0.960 102 S CA 0.291 58.557 58.200 0.111 0.000 0.925 102 S CB -0.403 62.839 63.200 0.070 0.000 0.775 102 S HN 0.935 nan 8.310 nan 0.000 0.525 103 Y N 3.029 123.296 120.300 -0.056 0.000 2.144 103 Y HA 0.118 4.668 4.550 0.001 0.000 0.279 103 Y C 1.633 177.278 175.900 -0.426 0.000 1.099 103 Y CA 1.103 59.048 58.100 -0.259 0.000 1.087 103 Y CB -0.840 37.466 38.460 -0.257 0.000 1.007 103 Y HN 0.428 nan 8.280 nan 0.000 0.482 104 H N -1.065 118.110 119.070 0.175 0.000 2.652 104 H HA 0.355 4.911 4.556 0.001 0.000 0.274 104 H C 1.393 176.842 175.328 0.203 0.000 1.021 104 H CA 0.432 56.553 56.048 0.121 0.000 1.187 104 H CB 0.374 30.130 29.762 -0.010 0.000 1.505 104 H HN 0.522 nan 8.280 nan 0.000 0.530 105 G N -0.038 108.924 108.800 0.269 0.000 2.159 105 G HA2 -0.273 3.688 3.960 0.001 0.000 0.256 105 G HA3 -0.273 3.688 3.960 0.001 0.000 0.256 105 G C -0.329 174.748 174.900 0.294 0.000 0.977 105 G CA -0.262 44.981 45.100 0.239 0.000 0.652 105 G HN 0.193 nan 8.290 nan 0.000 0.531 106 W N 0.682 121.996 121.300 0.023 0.000 2.314 106 W HA 0.475 5.136 4.660 0.001 0.000 0.339 106 W C 0.936 177.352 176.519 -0.172 0.000 1.293 106 W CA 0.491 57.748 57.345 -0.148 0.000 1.288 106 W CB 0.334 29.681 29.460 -0.187 0.000 1.186 106 W HN 0.626 nan 8.180 nan 0.000 0.566 107 G N 3.449 112.156 108.800 -0.156 0.000 2.487 107 G HA2 0.640 4.601 3.960 0.001 0.000 0.314 107 G HA3 0.640 4.601 3.960 0.001 0.000 0.314 107 G C -1.732 172.990 174.900 -0.297 0.000 1.267 107 G CA -0.643 44.389 45.100 -0.114 0.000 0.937 107 G HN 0.214 nan 8.290 nan 0.000 0.481 108 F N 1.164 121.141 119.950 0.044 0.000 2.458 108 F HA 0.640 5.167 4.527 0.001 0.000 0.330 108 F C 1.095 176.867 175.800 -0.048 0.000 1.082 108 F CA -0.405 57.601 58.000 0.011 0.000 0.995 108 F CB 2.157 41.197 39.000 0.065 0.000 1.170 108 F HN 0.596 nan 8.300 nan 0.000 0.478 109 G N 0.184 109.035 108.800 0.085 0.000 2.562 109 G HA2 0.227 4.187 3.960 0.001 0.000 0.275 109 G HA3 0.227 4.187 3.960 0.001 0.000 0.275 109 G C 0.629 175.522 174.900 -0.012 0.000 1.196 109 G CA -0.513 44.571 45.100 -0.027 0.000 0.908 109 G HN 0.649 nan 8.290 nan 0.000 0.524 110 S N 0.282 115.938 115.700 -0.074 0.000 2.465 110 S HA -0.145 4.325 4.470 0.001 0.000 0.241 110 S C 1.922 176.621 174.600 0.165 0.000 1.000 110 S CA 1.405 59.643 58.200 0.064 0.000 0.964 110 S CB -0.186 63.027 63.200 0.021 0.000 0.763 110 S HN 0.753 nan 8.310 nan 0.000 0.512 111 N N 0.046 118.783 118.700 0.061 0.000 2.268 111 N HA 0.223 4.964 4.740 0.001 0.000 0.204 111 N C 0.953 176.372 175.510 -0.152 0.000 1.124 111 N CA 0.695 53.816 53.050 0.119 0.000 0.838 111 N CB -0.189 38.354 38.487 0.094 0.000 0.994 111 N HN 0.269 nan 8.380 nan 0.000 0.489 112 G N -0.245 108.204 108.800 -0.585 0.000 2.234 112 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 112 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 112 G C -0.272 174.486 174.900 -0.237 0.000 0.987 112 G CA 0.225 44.723 45.100 -1.004 0.000 0.625 112 G HN 0.506 nan 8.290 nan 0.000 0.532 113 E N 0.004 120.163 120.200 -0.070 0.000 2.373 113 E HA 0.385 4.735 4.350 0.001 0.000 0.267 113 E C 0.178 176.813 176.600 0.058 0.000 1.032 113 E CA -0.713 55.697 56.400 0.017 0.000 0.889 113 E CB 1.113 30.800 29.700 -0.021 0.000 0.984 113 E HN 0.219 nan 8.360 nan 0.000 0.425 114 L N 3.535 124.751 121.223 -0.011 0.000 2.385 114 L HA -0.011 4.330 4.340 0.001 0.000 0.281 114 L C 0.580 177.262 176.870 -0.313 0.000 1.106 114 L CA 0.964 55.606 54.840 -0.329 0.000 0.856 114 L CB 0.345 42.178 42.059 -0.376 0.000 1.186 114 L HN 0.569 nan 8.230 nan 0.000 0.453 115 Q N 2.129 121.739 119.800 -0.317 0.000 2.324 115 Q HA 0.194 4.535 4.340 0.001 0.000 0.207 115 Q C -0.054 175.779 176.000 -0.279 0.000 0.928 115 Q CA 0.716 56.377 55.803 -0.236 0.000 0.890 115 Q CB 0.499 29.138 28.738 -0.166 0.000 1.001 115 Q HN 0.824 nan 8.270 nan 0.000 0.517 116 S N -1.073 114.417 115.700 -0.350 0.000 2.556 116 S HA 0.644 5.115 4.470 0.001 0.000 0.271 116 S C -0.992 173.331 174.600 -0.462 0.000 1.135 116 S CA -0.855 57.136 58.200 -0.349 0.000 0.858 116 S CB 2.300 65.353 63.200 -0.245 0.000 1.114 116 S HN -0.089 nan 8.310 nan 0.000 0.468 117 V N 2.557 122.189 119.914 -0.470 0.000 2.524 117 V HA 0.486 4.607 4.120 0.001 0.000 0.297 117 V C -2.651 173.290 176.094 -0.255 0.000 1.035 117 V CA -1.885 60.094 62.300 -0.535 0.000 0.867 117 V CB 1.912 33.216 31.823 -0.865 0.000 1.004 117 V HN 0.855 nan 8.190 nan 0.000 0.426 118 P HA 0.136 nan 4.420 nan 0.000 0.258 118 P C -0.179 177.117 177.300 -0.008 0.000 1.172 118 P CA 0.376 63.361 63.100 -0.191 0.000 0.762 118 P CB -0.200 31.515 31.700 0.024 0.000 0.764 119 F N 0.531 120.487 119.950 0.009 0.000 3.074 119 F HA -0.226 4.301 4.527 0.001 0.000 0.287 119 F C 1.648 177.473 175.800 0.042 0.000 0.932 119 F CA 0.945 58.956 58.000 0.018 0.000 0.995 119 F CB -2.392 36.623 39.000 0.025 0.000 0.966 119 F HN 0.418 nan 8.300 nan 0.000 0.721 120 E N 0.857 121.115 120.200 0.096 0.000 2.058 120 E HA -0.276 4.075 4.350 0.001 0.000 0.194 120 E C 2.296 178.970 176.600 0.122 0.000 0.997 120 E CA 1.761 58.221 56.400 0.100 0.000 0.801 120 E CB -0.006 29.638 29.700 -0.094 0.000 0.746 120 E HN 0.622 nan 8.360 nan 0.000 0.450 121 K N 0.088 120.529 120.400 0.069 0.000 2.026 121 K HA -0.173 4.147 4.320 0.001 0.000 0.208 121 K C 1.521 178.160 176.600 0.064 0.000 1.048 121 K CA 1.814 58.132 56.287 0.052 0.000 0.929 121 K CB 0.025 32.543 32.500 0.031 0.000 0.713 121 K HN 0.099 nan 8.250 nan 0.000 0.439 122 D N 0.456 120.910 120.400 0.090 0.000 2.224 122 D HA -0.064 4.577 4.640 0.001 0.000 0.205 122 D C 1.910 178.222 176.300 0.021 0.000 0.965 122 D CA 0.820 54.852 54.000 0.053 0.000 0.852 122 D CB 0.166 40.998 40.800 0.054 0.000 0.947 122 D HN 0.249 nan 8.370 nan 0.000 0.494 123 L N -1.279 119.967 121.223 0.037 0.000 2.265 123 L HA 0.019 4.360 4.340 0.001 0.000 0.195 123 L C 1.968 178.733 176.870 -0.175 0.000 1.083 123 L CA 0.420 55.206 54.840 -0.091 0.000 0.798 123 L CB -0.315 41.670 42.059 -0.124 0.000 0.989 123 L HN -0.058 nan 8.230 nan 0.000 0.472 124 Y N 0.257 120.550 120.300 -0.012 0.000 2.490 124 Y HA 0.180 4.731 4.550 0.001 0.000 0.285 124 Y C 1.892 177.776 175.900 -0.028 0.000 1.117 124 Y CA 0.575 58.659 58.100 -0.026 0.000 1.262 124 Y CB -0.395 38.027 38.460 -0.063 0.000 1.043 124 Y HN 0.300 nan 8.280 nan 0.000 0.553 125 G N 0.687 109.554 108.800 0.112 0.000 2.596 125 G HA2 -0.347 3.614 3.960 0.001 0.000 0.304 125 G HA3 -0.347 3.614 3.960 0.001 0.000 0.304 125 G C 0.883 175.811 174.900 0.047 0.000 1.189 125 G CA 0.689 45.823 45.100 0.057 0.000 0.986 125 G HN 0.287 nan 8.290 nan 0.000 0.548 126 E N 0.534 120.752 120.200 0.030 0.000 2.481 126 E HA 0.252 4.603 4.350 0.001 0.000 0.198 126 E C 2.450 179.056 176.600 0.010 0.000 1.027 126 E CA 0.753 57.157 56.400 0.007 0.000 0.900 126 E CB 0.470 30.171 29.700 0.001 0.000 0.993 126 E HN 0.291 nan 8.360 nan 0.000 0.482 127 S N 0.740 116.467 115.700 0.045 0.000 2.423 127 S HA -0.051 4.419 4.470 0.001 0.000 0.231 127 S C 0.854 175.474 174.600 0.033 0.000 1.014 127 S CA 0.159 58.392 58.200 0.056 0.000 0.965 127 S CB -0.001 63.263 63.200 0.106 0.000 0.785 127 S HN 0.130 nan 8.310 nan 0.000 0.495 128 L N 3.254 124.467 121.223 -0.018 0.000 2.313 128 L HA 0.256 4.597 4.340 0.001 0.000 0.282 128 L C 0.220 176.996 176.870 -0.158 0.000 1.092 128 L CA 0.134 54.877 54.840 -0.162 0.000 0.831 128 L CB 0.323 42.079 42.059 -0.505 0.000 1.159 128 L HN 0.051 nan 8.230 nan 0.000 0.442 129 N N 4.413 123.045 118.700 -0.113 0.000 2.767 129 N HA 0.075 4.816 4.740 0.001 0.000 0.238 129 N C 0.565 176.003 175.510 -0.120 0.000 1.083 129 N CA -0.248 52.747 53.050 -0.092 0.000 0.964 129 N CB 0.466 38.928 38.487 -0.041 0.000 1.252 129 N HN 0.683 nan 8.380 nan 0.000 0.512 130 K N 1.597 121.891 120.400 -0.178 0.000 2.152 130 K HA -0.160 4.160 4.320 0.001 0.000 0.206 130 K C 1.346 177.881 176.600 -0.108 0.000 1.048 130 K CA 1.246 57.410 56.287 -0.203 0.000 0.933 130 K CB 0.176 32.517 32.500 -0.264 0.000 0.721 130 K HN 0.287 nan 8.250 nan 0.000 0.447 131 K N 0.239 120.596 120.400 -0.072 0.000 2.281 131 K HA -0.093 4.227 4.320 0.001 0.000 0.203 131 K C 1.449 178.049 176.600 -0.000 0.000 1.046 131 K CA 0.995 57.263 56.287 -0.031 0.000 0.938 131 K CB -0.016 32.469 32.500 -0.025 0.000 0.737 131 K HN 0.150 nan 8.250 nan 0.000 0.458 132 C N -0.248 119.054 119.300 0.003 0.000 2.754 132 C HA 0.295 4.755 4.460 0.001 0.000 0.276 132 C C 0.918 175.947 174.990 0.065 0.000 1.264 132 C CA -0.370 58.668 59.018 0.033 0.000 1.700 132 C CB -0.630 27.126 27.740 0.028 0.000 1.885 132 C HN 0.312 nan 8.230 nan 0.000 0.607 133 L N 0.592 121.856 121.223 0.068 0.000 3.110 133 L HA 0.294 4.635 4.340 0.001 0.000 0.266 133 L C 1.327 178.343 176.870 0.243 0.000 1.257 133 L CA -0.130 54.803 54.840 0.155 0.000 1.038 133 L CB -0.146 41.986 42.059 0.122 0.000 1.395 133 L HN 0.363 nan 8.230 nan 0.000 0.566 134 G N 0.136 109.036 108.800 0.168 0.000 2.606 134 G HA2 0.306 4.267 3.960 0.001 0.000 0.252 134 G HA3 0.306 4.267 3.960 0.001 0.000 0.252 134 G C -0.163 174.826 174.900 0.148 0.000 1.206 134 G CA -0.530 44.681 45.100 0.185 0.000 0.861 134 G HN -0.097 nan 8.290 nan 0.000 0.561 135 L N 0.328 121.551 121.223 0.001 0.000 2.525 135 L HA 0.058 4.398 4.340 0.001 0.000 0.278 135 L C 1.219 178.162 176.870 0.122 0.000 1.218 135 L CA 0.196 54.964 54.840 -0.119 0.000 0.878 135 L CB 0.416 42.239 42.059 -0.393 0.000 1.127 135 L HN 0.624 nan 8.230 nan 0.000 0.492 136 K N 3.491 123.963 120.400 0.121 0.000 2.436 136 K HA 0.005 4.326 4.320 0.001 0.000 0.282 136 K C -0.029 176.739 176.600 0.281 0.000 1.044 136 K CA 0.123 56.511 56.287 0.167 0.000 1.028 136 K CB 0.278 32.836 32.500 0.096 0.000 0.919 136 K HN 0.640 nan 8.250 nan 0.000 0.474 137 E N 3.449 123.808 120.200 0.265 0.000 2.216 137 E HA 0.142 4.493 4.350 0.001 0.000 0.279 137 E C -0.926 175.677 176.600 0.006 0.000 0.997 137 E CA -0.937 55.538 56.400 0.126 0.000 0.817 137 E CB 1.249 31.016 29.700 0.112 0.000 1.096 137 E HN 0.383 nan 8.360 nan 0.000 0.393 138 V N 4.445 124.241 119.914 -0.197 0.000 2.485 138 V HA -0.033 4.088 4.120 0.001 0.000 0.287 138 V C 1.251 177.193 176.094 -0.252 0.000 1.022 138 V CA 0.837 62.934 62.300 -0.338 0.000 1.067 138 V CB 0.664 32.141 31.823 -0.578 0.000 0.967 138 V HN 0.942 nan 8.190 nan 0.000 0.479 139 A N 6.209 128.924 122.820 -0.174 0.000 1.933 139 A HA -0.018 4.303 4.320 0.001 0.000 0.218 139 A C 1.148 178.632 177.584 -0.167 0.000 1.175 139 A CA 1.157 53.116 52.037 -0.129 0.000 0.628 139 A CB -0.003 18.943 19.000 -0.090 0.000 0.814 139 A HN 0.667 nan 8.150 nan 0.000 0.444 140 R N -0.687 119.659 120.500 -0.257 0.000 2.476 140 R HA 0.562 4.903 4.340 0.001 0.000 0.305 140 R C -1.850 174.390 176.300 -0.100 0.000 0.965 140 R CA -0.320 55.660 56.100 -0.200 0.000 0.867 140 R CB 1.598 31.658 30.300 -0.401 0.000 1.176 140 R HN 0.011 nan 8.270 nan 0.000 0.447 141 V N 3.240 123.189 119.914 0.059 0.000 2.447 141 V HA 0.406 4.526 4.120 0.001 0.000 0.292 141 V C -0.205 175.975 176.094 0.142 0.000 1.021 141 V CA -0.657 61.703 62.300 0.100 0.000 0.850 141 V CB 2.020 33.814 31.823 -0.049 0.000 1.005 141 V HN 0.675 nan 8.190 nan 0.000 0.426 142 E N 1.679 121.981 120.200 0.170 0.000 2.410 142 E HA 0.682 5.032 4.350 0.001 0.000 0.269 142 E C -1.034 175.555 176.600 -0.018 0.000 0.937 142 E CA -0.716 55.669 56.400 -0.026 0.000 0.793 142 E CB 2.493 32.062 29.700 -0.218 0.000 1.314 142 E HN 0.537 nan 8.360 nan 0.000 0.447 143 S N 0.817 116.496 115.700 -0.035 0.000 2.482 143 S HA 0.522 4.993 4.470 0.001 0.000 0.303 143 S C -1.635 172.995 174.600 0.050 0.000 1.091 143 S CA -0.546 57.670 58.200 0.026 0.000 1.057 143 S CB 0.439 63.611 63.200 -0.046 0.000 1.031 143 S HN 0.443 nan 8.310 nan 0.000 0.485 144 F N 6.085 126.051 119.950 0.027 0.000 2.359 144 F HA 0.418 4.946 4.527 0.001 0.000 0.370 144 F C 0.357 176.270 175.800 0.189 0.000 1.077 144 F CA -0.431 57.544 58.000 -0.042 0.000 1.136 144 F CB -0.187 38.821 39.000 0.014 0.000 1.387 144 F HN 0.892 nan 8.300 nan 0.000 0.468 145 H N 3.283 122.283 119.070 -0.116 0.000 2.770 145 H HA -0.189 4.368 4.556 0.001 0.000 0.309 145 H C 1.425 176.801 175.328 0.080 0.000 1.206 145 H CA 1.044 57.048 56.048 -0.074 0.000 1.147 145 H CB -1.384 28.272 29.762 -0.177 0.000 1.422 145 H HN 1.091 nan 8.280 nan 0.000 0.420 146 G N -1.094 107.688 108.800 -0.030 0.000 2.232 146 G HA2 -0.273 3.687 3.960 0.001 0.000 0.226 146 G HA3 -0.273 3.687 3.960 0.001 0.000 0.226 146 G C 0.010 174.472 174.900 -0.729 0.000 0.996 146 G CA 0.042 44.874 45.100 -0.448 0.000 0.626 146 G HN 0.288 nan 8.290 nan 0.000 0.509 147 F N 2.292 122.200 119.950 -0.070 0.000 2.421 147 F HA 0.578 5.106 4.527 0.001 0.000 0.358 147 F C 0.609 176.546 175.800 0.228 0.000 1.115 147 F CA -0.938 57.209 58.000 0.245 0.000 1.160 147 F CB 0.933 40.347 39.000 0.689 0.000 1.123 147 F HN -0.108 nan 8.300 nan 0.000 0.508 148 I N 5.331 125.936 120.570 0.058 0.000 2.312 148 I HA 0.216 4.387 4.170 0.001 0.000 0.290 148 I C -0.541 175.439 176.117 -0.229 0.000 1.008 148 I CA -1.022 60.243 61.300 -0.058 0.000 1.226 148 I CB 0.115 37.997 38.000 -0.196 0.000 1.371 148 I HN 0.437 nan 8.210 nan 0.000 0.468 149 Y N 3.648 123.959 120.300 0.018 0.000 2.457 149 Y HA 0.732 5.282 4.550 0.001 0.000 0.333 149 Y C 0.918 176.941 175.900 0.206 0.000 1.119 149 Y CA -0.615 57.551 58.100 0.110 0.000 1.143 149 Y CB 2.097 40.651 38.460 0.156 0.000 1.230 149 Y HN 0.621 nan 8.280 nan 0.000 0.469 150 G N -0.101 108.864 108.800 0.275 0.000 2.519 150 G HA2 0.556 4.517 3.960 0.001 0.000 0.307 150 G HA3 0.556 4.517 3.960 0.001 0.000 0.307 150 G C -1.915 172.837 174.900 -0.247 0.000 1.266 150 G CA -0.718 44.370 45.100 -0.021 0.000 0.970 150 G HN 0.812 nan 8.290 nan 0.000 0.481 151 C N 1.659 120.576 119.300 -0.639 0.000 2.811 151 C HA 0.565 5.025 4.460 0.001 0.000 0.352 151 C C 0.402 175.019 174.990 -0.621 0.000 1.098 151 C CA -0.800 57.747 59.018 -0.784 0.000 1.295 151 C CB 0.014 26.863 27.740 -1.485 0.000 1.758 151 C HN 0.692 nan 8.230 nan 0.000 0.488 152 F N 1.554 121.333 119.950 -0.285 0.000 2.710 152 F HA 0.190 4.718 4.527 0.001 0.000 0.298 152 F C 1.386 177.080 175.800 -0.176 0.000 1.137 152 F CA 0.852 58.734 58.000 -0.197 0.000 1.444 152 F CB 0.005 38.920 39.000 -0.143 0.000 1.111 152 F HN 0.587 nan 8.300 nan 0.000 0.580 153 D N 0.567 120.933 120.400 -0.057 0.000 2.373 153 D HA 0.038 4.678 4.640 0.001 0.000 0.227 153 D C 1.118 177.357 176.300 -0.101 0.000 1.091 153 D CA -0.132 53.860 54.000 -0.014 0.000 0.840 153 D CB 1.002 41.860 40.800 0.096 0.000 1.060 153 D HN 0.367 nan 8.370 nan 0.000 0.502 154 Q N 2.570 122.335 119.800 -0.057 0.000 2.364 154 Q HA -0.122 4.219 4.340 0.001 0.000 0.207 154 Q C 0.377 176.326 176.000 -0.085 0.000 0.970 154 Q CA 1.165 56.918 55.803 -0.084 0.000 0.888 154 Q CB 0.019 28.734 28.738 -0.038 0.000 0.951 154 Q HN 0.526 nan 8.270 nan 0.000 0.469 155 E N 1.026 121.206 120.200 -0.032 0.000 2.481 155 E HA 0.168 4.518 4.350 0.001 0.000 0.195 155 E C 0.343 176.759 176.600 -0.307 0.000 1.047 155 E CA 0.045 56.415 56.400 -0.050 0.000 0.867 155 E CB 0.223 29.989 29.700 0.111 0.000 0.858 155 E HN 0.448 nan 8.360 nan 0.000 0.513 156 A N 3.060 125.593 122.820 -0.477 0.000 2.492 156 A HA 0.131 4.452 4.320 0.001 0.000 0.236 156 A C -2.165 175.015 177.584 -0.674 0.000 1.078 156 A CA -1.010 50.398 52.037 -1.048 0.000 0.773 156 A CB -0.255 18.263 19.000 -0.803 0.000 1.023 156 A HN -0.092 nan 8.150 nan 0.000 0.504 157 P HA 0.255 nan 4.420 nan 0.000 0.269 157 P C -2.543 174.694 177.300 -0.106 0.000 1.215 157 P CA -1.101 61.754 63.100 -0.408 0.000 0.780 157 P CB -0.530 30.834 31.700 -0.559 0.000 0.898 158 P HA -0.094 nan 4.420 nan 0.000 0.266 158 P C 1.016 178.153 177.300 -0.271 0.000 1.186 158 P CA -0.022 63.037 63.100 -0.069 0.000 0.767 158 P CB 0.248 31.895 31.700 -0.088 0.000 0.820 159 L N 3.133 123.956 121.223 -0.667 0.000 2.043 159 L HA -0.214 4.127 4.340 0.001 0.000 0.212 159 L C 2.001 178.539 176.870 -0.553 0.000 1.075 159 L CA 2.166 56.336 54.840 -1.118 0.000 0.752 159 L CB -0.899 40.351 42.059 -1.348 0.000 0.891 159 L HN 0.326 nan 8.230 nan 0.000 0.432 160 M N -0.712 118.693 119.600 -0.325 0.000 2.080 160 M HA -0.208 4.273 4.480 0.001 0.000 0.260 160 M C 1.991 178.217 176.300 -0.122 0.000 1.068 160 M CA 1.709 56.910 55.300 -0.165 0.000 1.109 160 M CB -1.294 31.278 32.600 -0.047 0.000 1.342 160 M HN 0.331 nan 8.290 nan 0.000 0.405 161 D N -1.196 119.136 120.400 -0.113 0.000 2.144 161 D HA -0.189 4.452 4.640 0.001 0.000 0.199 161 D C 1.854 178.083 176.300 -0.119 0.000 0.984 161 D CA 1.091 55.055 54.000 -0.060 0.000 0.834 161 D CB -0.431 40.333 40.800 -0.059 0.000 0.955 161 D HN 0.427 nan 8.370 nan 0.000 0.465 162 Y N 1.465 121.494 120.300 -0.451 0.000 2.293 162 Y HA -0.094 4.457 4.550 0.001 0.000 0.291 162 Y C 2.177 177.923 175.900 -0.257 0.000 1.137 162 Y CA 0.975 58.726 58.100 -0.581 0.000 1.202 162 Y CB -0.232 37.926 38.460 -0.503 0.000 0.990 162 Y HN -0.109 nan 8.280 nan 0.000 0.537 163 L N -0.368 120.766 121.223 -0.149 0.000 2.191 163 L HA -0.044 4.296 4.340 0.001 0.000 0.212 163 L C 2.023 178.844 176.870 -0.081 0.000 1.103 163 L CA 0.759 55.478 54.840 -0.202 0.000 0.769 163 L CB -1.359 40.476 42.059 -0.372 0.000 0.908 163 L HN 0.537 nan 8.230 nan 0.000 0.438 164 G N 0.557 109.358 108.800 0.002 0.000 2.596 164 G HA2 -0.389 3.571 3.960 0.001 0.000 0.295 164 G HA3 -0.389 3.571 3.960 0.001 0.000 0.295 164 G C 0.494 175.471 174.900 0.128 0.000 1.240 164 G CA 0.442 45.591 45.100 0.081 0.000 0.985 164 G HN 0.291 nan 8.290 nan 0.000 0.555 165 D N 1.072 121.575 120.400 0.172 0.000 2.310 165 D HA 0.102 4.742 4.640 0.001 0.000 0.212 165 D C 2.629 179.152 176.300 0.371 0.000 0.965 165 D CA 1.454 55.618 54.000 0.272 0.000 0.879 165 D CB -0.445 40.547 40.800 0.320 0.000 0.921 165 D HN 0.699 nan 8.370 nan 0.000 0.510 166 A N 0.986 123.945 122.820 0.231 0.000 2.014 166 A HA 0.055 4.376 4.320 0.001 0.000 0.218 166 A C 2.321 180.068 177.584 0.271 0.000 1.163 166 A CA 1.378 53.558 52.037 0.238 0.000 0.652 166 A CB -0.271 18.749 19.000 0.035 0.000 0.808 166 A HN 0.210 nan 8.150 nan 0.000 0.449 167 A N -1.303 121.618 122.820 0.168 0.000 1.972 167 A HA -0.175 4.146 4.320 0.001 0.000 0.219 167 A C 1.919 179.694 177.584 0.317 0.000 1.169 167 A CA 1.411 53.535 52.037 0.145 0.000 0.635 167 A CB -0.859 18.212 19.000 0.119 0.000 0.810 167 A HN 0.854 nan 8.150 nan 0.000 0.446 168 W N -0.361 121.037 121.300 0.165 0.000 2.338 168 W HA -0.245 4.416 4.660 0.001 0.000 0.304 168 W C 1.771 178.312 176.519 0.038 0.000 1.212 168 W CA 2.112 59.502 57.345 0.074 0.000 1.264 168 W CB -0.309 29.131 29.460 -0.033 0.000 1.142 168 W HN 0.452 nan 8.180 nan 0.000 0.512 169 Y N -0.154 120.380 120.300 0.389 0.000 2.263 169 Y HA -0.114 4.437 4.550 0.001 0.000 0.292 169 Y C 2.331 178.298 175.900 0.112 0.000 1.130 169 Y CA 1.487 59.728 58.100 0.236 0.000 1.179 169 Y CB -0.938 37.693 38.460 0.285 0.000 0.998 169 Y HN -0.102 nan 8.280 nan 0.000 0.532 170 L N -0.398 120.979 121.223 0.256 0.000 2.179 170 L HA -0.127 4.214 4.340 0.001 0.000 0.208 170 L C 2.095 179.130 176.870 0.275 0.000 1.096 170 L CA 1.062 56.016 54.840 0.191 0.000 0.779 170 L CB -0.436 41.553 42.059 -0.116 0.000 0.922 170 L HN 0.248 nan 8.230 nan 0.000 0.443 171 E N 0.169 120.474 120.200 0.176 0.000 2.160 171 E HA -0.202 4.149 4.350 0.001 0.000 0.195 171 E C -0.640 175.965 176.600 0.008 0.000 0.991 171 E CA 1.071 57.485 56.400 0.022 0.000 0.810 171 E CB -0.759 28.937 29.700 -0.007 0.000 0.742 171 E HN 0.468 nan 8.360 nan 0.000 0.466 172 P HA -0.169 nan 4.420 nan 0.000 0.215 172 P C 1.450 178.932 177.300 0.303 0.000 1.157 172 P CA 1.210 64.469 63.100 0.265 0.000 0.863 172 P CB 0.032 31.849 31.700 0.195 0.000 0.787 173 M N -2.345 117.473 119.600 0.364 0.000 2.287 173 M HA 0.081 4.562 4.480 0.001 0.000 0.266 173 M C 1.547 177.962 176.300 0.192 0.000 1.079 173 M CA 1.797 57.324 55.300 0.377 0.000 1.146 173 M CB -0.949 31.830 32.600 0.299 0.000 1.374 173 M HN -0.267 nan 8.290 nan 0.000 0.435 174 F N -0.024 119.924 119.950 -0.003 0.000 2.335 174 F HA 0.122 4.650 4.527 0.001 0.000 0.296 174 F C 2.439 178.019 175.800 -0.367 0.000 1.091 174 F CA 1.280 59.222 58.000 -0.096 0.000 1.399 174 F CB -0.296 38.660 39.000 -0.074 0.000 1.067 174 F HN 0.199 nan 8.300 nan 0.000 0.520 175 K N -1.187 118.944 120.400 -0.449 0.000 2.309 175 K HA 0.011 4.331 4.320 0.001 0.000 0.210 175 K C 1.788 178.116 176.600 -0.454 0.000 1.114 175 K CA 0.235 56.072 56.287 -0.749 0.000 0.912 175 K CB -0.226 31.487 32.500 -1.312 0.000 1.198 175 K HN 0.097 nan 8.250 nan 0.000 0.471 176 H N 1.089 120.065 119.070 -0.156 0.000 2.546 176 H HA -0.001 4.556 4.556 0.001 0.000 0.277 176 H C 1.891 177.123 175.328 -0.159 0.000 1.004 176 H CA 1.278 57.244 56.048 -0.137 0.000 1.231 176 H CB 0.186 29.866 29.762 -0.138 0.000 1.382 176 H HN 0.310 nan 8.280 nan 0.000 0.580 177 S N -0.708 114.967 115.700 -0.042 0.000 2.522 177 S HA 0.096 4.567 4.470 0.001 0.000 0.227 177 S C 1.922 176.505 174.600 -0.028 0.000 0.986 177 S CA 0.673 58.827 58.200 -0.076 0.000 0.929 177 S CB 0.065 63.340 63.200 0.126 0.000 0.769 177 S HN 0.583 nan 8.310 nan 0.000 0.529 178 G N -0.027 108.754 108.800 -0.032 0.000 2.213 178 G HA2 0.267 4.228 3.960 0.001 0.000 0.226 178 G HA3 0.267 4.228 3.960 0.001 0.000 0.226 178 G C 0.819 175.719 174.900 0.001 0.000 0.992 178 G CA -0.092 45.001 45.100 -0.012 0.000 0.632 178 G HN 1.966 nan 8.290 nan 0.000 0.511 179 G N -1.176 107.627 108.800 0.005 0.000 2.587 179 G HA2 0.340 4.301 3.960 0.001 0.000 0.686 179 G HA3 0.340 4.301 3.960 0.001 0.000 0.686 179 G C -0.501 174.422 174.900 0.038 0.000 1.236 179 G CA -0.275 44.844 45.100 0.031 0.000 0.820 179 G HN 1.162 nan 8.290 nan 0.000 0.645 180 L N 0.445 121.705 121.223 0.062 0.000 2.332 180 L HA 0.820 5.161 4.340 0.001 0.000 0.269 180 L C 0.660 177.464 176.870 -0.110 0.000 1.016 180 L CA -1.042 53.790 54.840 -0.013 0.000 0.809 180 L CB 1.817 43.858 42.059 -0.030 0.000 1.280 180 L HN 0.902 nan 8.230 nan 0.000 0.447 181 E N 1.171 121.199 120.200 -0.285 0.000 2.312 181 E HA 0.509 4.860 4.350 0.001 0.000 0.267 181 E C -1.546 174.644 176.600 -0.683 0.000 0.894 181 E CA -0.957 55.081 56.400 -0.604 0.000 0.773 181 E CB 2.817 32.322 29.700 -0.325 0.000 1.241 181 E HN 0.272 nan 8.360 nan 0.000 0.432 182 L N 2.240 122.860 121.223 -1.005 0.000 2.292 182 L HA 0.273 4.614 4.340 0.001 0.000 0.284 182 L C -1.041 175.647 176.870 -0.303 0.000 1.065 182 L CA -0.604 53.859 54.840 -0.629 0.000 0.806 182 L CB 1.566 43.198 42.059 -0.713 0.000 1.175 182 L HN 0.483 nan 8.230 nan 0.000 0.431 183 V N 5.725 125.564 119.914 -0.125 0.000 2.350 183 V HA 0.653 4.774 4.120 0.001 0.000 0.276 183 V C 0.800 176.962 176.094 0.114 0.000 1.028 183 V CA -0.160 62.123 62.300 -0.028 0.000 0.860 183 V CB 0.633 32.438 31.823 -0.030 0.000 0.990 183 V HN 0.924 nan 8.190 nan 0.000 0.453 184 G N 5.382 114.244 108.800 0.102 0.000 2.557 184 G HA2 0.712 4.672 3.960 0.001 0.000 0.302 184 G HA3 0.712 4.672 3.960 0.001 0.000 0.302 184 G C -2.399 172.510 174.900 0.015 0.000 1.311 184 G CA -1.120 44.058 45.100 0.129 0.000 1.030 184 G HN 0.620 nan 8.290 nan 0.000 0.509 185 P HA 0.294 nan 4.420 nan 0.000 0.272 185 P C -2.536 174.637 177.300 -0.213 0.000 1.223 185 P CA -0.995 62.044 63.100 -0.100 0.000 0.784 185 P CB 0.516 32.136 31.700 -0.133 0.000 0.923 186 P HA 0.144 nan 4.420 nan 0.000 0.274 186 P C 0.269 177.328 177.300 -0.402 0.000 1.231 186 P CA 0.051 62.744 63.100 -0.678 0.000 0.790 186 P CB 0.500 31.467 31.700 -1.222 0.000 0.951 187 G N 2.035 110.679 108.800 -0.259 0.000 2.467 187 G HA2 0.359 4.320 3.960 0.001 0.000 0.257 187 G HA3 0.359 4.320 3.960 0.001 0.000 0.257 187 G C -0.631 174.155 174.900 -0.190 0.000 1.227 187 G CA -0.505 44.497 45.100 -0.163 0.000 0.835 187 G HN 0.421 nan 8.290 nan 0.000 0.556 188 K N 0.716 121.026 120.400 -0.150 0.000 2.541 188 K HA 0.533 4.854 4.320 0.001 0.000 0.250 188 K C -1.326 175.278 176.600 0.008 0.000 0.950 188 K CA -0.580 55.641 56.287 -0.110 0.000 0.805 188 K CB 2.731 35.078 32.500 -0.255 0.000 1.166 188 K HN 0.290 nan 8.250 nan 0.000 0.430 189 V N 2.100 122.071 119.914 0.095 0.000 2.971 189 V HA 0.371 4.491 4.120 0.001 0.000 0.309 189 V C -0.682 175.498 176.094 0.143 0.000 1.130 189 V CA -1.043 61.319 62.300 0.102 0.000 0.964 189 V CB 2.368 34.256 31.823 0.107 0.000 1.029 189 V HN 0.433 nan 8.190 nan 0.000 0.427 190 V N 5.027 125.010 119.914 0.116 0.000 2.394 190 V HA 0.553 4.674 4.120 0.001 0.000 0.282 190 V C -0.076 176.082 176.094 0.107 0.000 1.031 190 V CA -0.342 62.029 62.300 0.118 0.000 0.881 190 V CB 1.427 33.304 31.823 0.090 0.000 0.982 190 V HN 0.762 nan 8.190 nan 0.000 0.451 191 I N 1.851 122.491 120.570 0.118 0.000 2.750 191 I HA 0.660 4.830 4.170 0.001 0.000 0.308 191 I C 0.034 176.192 176.117 0.069 0.000 1.016 191 I CA -0.947 60.410 61.300 0.094 0.000 1.098 191 I CB 1.852 39.917 38.000 0.108 0.000 1.279 191 I HN 0.252 nan 8.210 nan 0.000 0.454 192 K N 4.089 124.516 120.400 0.045 0.000 2.758 192 K HA 0.612 4.933 4.320 0.001 0.000 0.250 192 K C -0.576 176.032 176.600 0.013 0.000 1.268 192 K CA -0.108 56.195 56.287 0.027 0.000 1.228 192 K CB 0.205 32.717 32.500 0.020 0.000 1.715 192 K HN 0.775 nan 8.250 nan 0.000 0.334 193 A N 0.911 123.739 122.820 0.014 0.000 2.515 193 A HA 0.400 4.721 4.320 0.001 0.000 0.296 193 A C -0.452 177.129 177.584 -0.006 0.000 1.094 193 A CA -0.824 51.197 52.037 -0.025 0.000 0.718 193 A CB 1.218 20.178 19.000 -0.067 0.000 1.307 193 A HN 0.404 nan 8.150 nan 0.000 0.408 194 N N 1.382 120.045 118.700 -0.063 0.000 2.508 194 N HA 0.018 4.758 4.740 0.001 0.000 0.264 194 N C 1.320 176.788 175.510 -0.071 0.000 1.216 194 N CA -0.069 52.968 53.050 -0.022 0.000 0.943 194 N CB 0.504 38.936 38.487 -0.091 0.000 1.113 194 N HN 0.862 nan 8.380 nan 0.000 0.447 195 W N 4.478 125.836 121.300 0.097 0.000 2.350 195 W HA -0.113 4.547 4.660 0.001 0.000 0.289 195 W C 0.787 177.274 176.519 -0.053 0.000 1.215 195 W CA 0.445 57.840 57.345 0.085 0.000 1.236 195 W CB -0.571 29.039 29.460 0.249 0.000 1.130 195 W HN 0.515 nan 8.180 nan 0.000 0.541 196 K N 0.899 120.735 120.400 -0.941 0.000 2.283 196 K HA -0.012 4.309 4.320 0.001 0.000 0.202 196 K C 2.575 178.823 176.600 -0.587 0.000 1.048 196 K CA 1.294 57.066 56.287 -0.858 0.000 0.948 196 K CB -0.323 31.727 32.500 -0.750 0.000 0.742 196 K HN 0.143 nan 8.250 nan 0.000 0.458 197 A N 2.541 124.991 122.820 -0.618 0.000 1.858 197 A HA -0.102 4.219 4.320 0.001 0.000 0.216 197 A C -0.448 176.825 177.584 -0.519 0.000 1.190 197 A CA 1.202 52.904 52.037 -0.559 0.000 0.617 197 A CB -1.367 17.333 19.000 -0.501 0.000 0.827 197 A HN 0.161 nan 8.150 nan 0.000 0.443 198 P HA -0.072 nan 4.420 nan 0.000 0.217 198 P C 1.600 178.345 177.300 -0.926 0.000 1.151 198 P CA 1.879 64.376 63.100 -1.005 0.000 0.828 198 P CB -0.200 30.279 31.700 -2.035 0.000 0.788 199 A N 1.406 123.664 122.820 -0.937 0.000 1.908 199 A HA -0.223 4.097 4.320 0.001 0.000 0.218 199 A C 2.300 179.526 177.584 -0.596 0.000 1.181 199 A CA 2.052 53.788 52.037 -0.501 0.000 0.627 199 A CB -1.335 17.548 19.000 -0.194 0.000 0.818 199 A HN 0.421 nan 8.150 nan 0.000 0.445 200 E N -0.395 119.354 120.200 -0.753 0.000 2.107 200 E HA -0.203 4.147 4.350 0.001 0.000 0.191 200 E C 1.893 178.100 176.600 -0.654 0.000 0.982 200 E CA 1.085 56.962 56.400 -0.872 0.000 0.809 200 E CB -0.525 28.814 29.700 -0.601 0.000 0.756 200 E HN 0.651 nan 8.360 nan 0.000 0.459 201 N N 0.089 118.576 118.700 -0.355 0.000 2.142 201 N HA -0.139 4.601 4.740 0.001 0.000 0.186 201 N C 1.505 176.976 175.510 -0.066 0.000 1.023 201 N CA 1.098 54.030 53.050 -0.196 0.000 0.852 201 N CB -0.154 38.236 38.487 -0.161 0.000 0.998 201 N HN 0.166 nan 8.380 nan 0.000 0.424 202 F N 0.610 120.460 119.950 -0.166 0.000 2.367 202 F HA 0.048 4.576 4.527 0.001 0.000 0.298 202 F C 2.311 178.061 175.800 -0.084 0.000 1.094 202 F CA 0.189 58.173 58.000 -0.028 0.000 1.409 202 F CB -0.517 38.545 39.000 0.104 0.000 1.064 202 F HN -0.144 nan 8.300 nan 0.000 0.528 203 V N -1.002 118.884 119.914 -0.047 0.000 2.515 203 V HA -0.038 4.082 4.120 0.001 0.000 0.250 203 V C 1.837 177.871 176.094 -0.099 0.000 1.058 203 V CA 2.077 64.321 62.300 -0.092 0.000 1.064 203 V CB -0.247 31.444 31.823 -0.220 0.000 0.675 203 V HN 0.393 nan 8.190 nan 0.000 0.461 204 G N -1.421 107.280 108.800 -0.164 0.000 4.517 204 G HA2 0.108 4.069 3.960 0.001 0.000 0.258 204 G HA3 0.108 4.069 3.960 0.001 0.000 0.258 204 G C -0.391 174.608 174.900 0.164 0.000 1.038 204 G CA 0.184 45.273 45.100 -0.018 0.000 0.810 204 G HN 0.363 nan 8.290 nan 0.000 0.383 205 D N 1.530 122.007 120.400 0.128 0.000 2.493 205 D HA 0.594 5.235 4.640 0.001 0.000 0.235 205 D C 1.251 177.751 176.300 0.333 0.000 1.117 205 D CA -0.023 54.160 54.000 0.305 0.000 0.930 205 D CB 1.151 42.089 40.800 0.229 0.000 1.010 205 D HN 0.076 nan 8.370 nan 0.000 0.514 206 A N 3.658 126.622 122.820 0.241 0.000 2.030 206 A HA -0.120 4.201 4.320 0.001 0.000 0.215 206 A C 1.702 179.417 177.584 0.219 0.000 1.164 206 A CA 0.195 52.321 52.037 0.148 0.000 0.697 206 A CB -0.476 18.547 19.000 0.039 0.000 0.827 206 A HN 0.574 nan 8.150 nan 0.000 0.457 207 Y N 2.070 122.444 120.300 0.124 0.000 2.181 207 Y HA -0.296 4.255 4.550 0.001 0.000 0.284 207 Y C 2.533 178.514 175.900 0.135 0.000 1.179 207 Y CA 1.903 60.064 58.100 0.101 0.000 1.179 207 Y CB -0.645 37.865 38.460 0.085 0.000 0.973 207 Y HN 0.766 nan 8.280 nan 0.000 0.519 208 H N -1.673 117.465 119.070 0.113 0.000 2.502 208 H HA 0.002 4.559 4.556 0.001 0.000 0.283 208 H C 2.148 177.525 175.328 0.081 0.000 1.015 208 H CA 1.251 57.310 56.048 0.017 0.000 1.298 208 H CB -0.937 28.837 29.762 0.020 0.000 1.411 208 H HN 0.215 nan 8.280 nan 0.000 0.556 209 V N 1.803 121.467 119.914 -0.416 0.000 2.231 209 V HA -0.263 3.858 4.120 0.001 0.000 0.248 209 V C 3.087 179.141 176.094 -0.068 0.000 1.054 209 V CA 2.337 64.470 62.300 -0.278 0.000 1.015 209 V CB -1.274 30.462 31.823 -0.145 0.000 0.638 209 V HN 0.659 nan 8.190 nan 0.000 0.444 210 G N -2.147 106.661 108.800 0.012 0.000 2.448 210 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 210 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 210 G C 1.447 176.409 174.900 0.102 0.000 1.127 210 G CA 0.720 45.862 45.100 0.069 0.000 0.766 210 G HN 0.610 nan 8.290 nan 0.000 0.552 211 W N 0.550 121.783 121.300 -0.112 0.000 2.633 211 W HA -0.002 4.659 4.660 0.001 0.000 0.295 211 W C 2.420 178.848 176.519 -0.152 0.000 1.133 211 W CA 1.167 58.441 57.345 -0.118 0.000 1.490 211 W CB -0.170 29.213 29.460 -0.128 0.000 1.127 211 W HN 0.164 nan 8.180 nan 0.000 0.538 212 T N -0.071 114.426 114.554 -0.095 0.000 2.684 212 T HA -0.215 4.135 4.350 0.001 0.000 0.267 212 T C 1.064 175.473 174.700 -0.485 0.000 1.036 212 T CA 1.372 63.297 62.100 -0.292 0.000 1.148 212 T CB -0.513 68.206 68.868 -0.248 0.000 0.863 212 T HN 0.119 nan 8.240 nan 0.000 0.436 213 H N 0.140 119.080 119.070 -0.217 0.000 2.519 213 H HA 0.544 5.100 4.556 0.001 0.000 0.289 213 H C 2.079 177.168 175.328 -0.398 0.000 1.040 213 H CA 0.186 56.021 56.048 -0.355 0.000 1.165 213 H CB -0.356 29.129 29.762 -0.462 0.000 1.462 213 H HN 0.339 nan 8.280 nan 0.000 0.555 214 A N 1.258 123.915 122.820 -0.271 0.000 1.884 214 A HA -0.286 4.035 4.320 0.001 0.000 0.219 214 A C 2.647 180.088 177.584 -0.237 0.000 1.197 214 A CA 2.597 54.477 52.037 -0.261 0.000 0.637 214 A CB -0.732 18.029 19.000 -0.397 0.000 0.827 214 A HN 0.525 nan 8.150 nan 0.000 0.450 215 S N -0.879 114.673 115.700 -0.247 0.000 2.382 215 S HA -0.122 4.349 4.470 0.001 0.000 0.228 215 S C 2.017 176.496 174.600 -0.200 0.000 1.027 215 S CA 1.705 59.785 58.200 -0.200 0.000 0.991 215 S CB -0.679 62.415 63.200 -0.178 0.000 0.823 215 S HN 0.464 nan 8.310 nan 0.000 0.469 216 S N 1.922 117.456 115.700 -0.276 0.000 2.371 216 S HA 0.189 4.660 4.470 0.001 0.000 0.224 216 S C 1.801 176.184 174.600 -0.362 0.000 1.029 216 S CA 1.069 59.058 58.200 -0.351 0.000 0.978 216 S CB -0.538 62.091 63.200 -0.951 0.000 0.833 216 S HN 0.435 nan 8.310 nan 0.000 0.466 217 L N 0.889 121.862 121.223 -0.417 0.000 2.046 217 L HA -0.062 4.278 4.340 0.001 0.000 0.208 217 L C 2.735 179.571 176.870 -0.056 0.000 1.077 217 L CA 1.267 55.996 54.840 -0.186 0.000 0.747 217 L CB -0.309 41.670 42.059 -0.133 0.000 0.896 217 L HN 0.240 nan 8.230 nan 0.000 0.432 218 R N -0.712 119.735 120.500 -0.089 0.000 2.161 218 R HA -0.051 4.289 4.340 0.001 0.000 0.213 218 R C 2.210 178.477 176.300 -0.054 0.000 1.055 218 R CA 1.112 57.178 56.100 -0.058 0.000 0.996 218 R CB 0.166 30.421 30.300 -0.075 0.000 0.901 218 R HN 0.240 nan 8.270 nan 0.000 0.456 219 S N -0.759 114.893 115.700 -0.081 0.000 2.425 219 S HA 0.027 4.498 4.470 0.001 0.000 0.225 219 S C 1.635 176.209 174.600 -0.042 0.000 1.024 219 S CA 0.888 59.030 58.200 -0.096 0.000 0.951 219 S CB 0.457 63.538 63.200 -0.198 0.000 0.796 219 S HN 0.564 nan 8.310 nan 0.000 0.498 220 G N 0.241 109.069 108.800 0.047 0.000 2.986 220 G HA2 0.195 4.156 3.960 0.001 0.000 0.213 220 G HA3 0.195 4.156 3.960 0.001 0.000 0.213 220 G C -0.105 174.879 174.900 0.139 0.000 1.156 220 G CA -0.363 44.824 45.100 0.145 0.000 0.763 220 G HN 0.442 nan 8.290 nan 0.000 0.547 221 E N 0.672 120.934 120.200 0.103 0.000 2.246 221 E HA -0.196 4.155 4.350 0.001 0.000 0.211 221 E C 0.480 177.145 176.600 0.108 0.000 1.278 221 E CA 0.340 56.793 56.400 0.090 0.000 0.694 221 E CB -1.828 27.910 29.700 0.063 0.000 1.166 221 E HN 0.608 nan 8.360 nan 0.000 0.370 222 S N -0.353 115.431 115.700 0.140 0.000 2.694 222 S HA 0.541 5.011 4.470 0.001 0.000 0.278 222 S C 1.384 175.978 174.600 -0.010 0.000 1.152 222 S CA -0.315 57.947 58.200 0.103 0.000 1.010 222 S CB 0.968 64.296 63.200 0.215 0.000 1.104 222 S HN 0.413 nan 8.310 nan 0.000 0.547 223 I N -2.703 117.752 120.570 -0.191 0.000 3.083 223 I HA 0.127 4.297 4.170 0.001 0.000 0.273 223 I C 0.414 176.295 176.117 -0.392 0.000 1.297 223 I CA 1.087 62.188 61.300 -0.332 0.000 1.452 223 I CB -0.609 37.093 38.000 -0.497 0.000 1.078 223 I HN 0.376 nan 8.210 nan 0.000 0.484 224 F N 0.767 120.775 119.950 0.097 0.000 2.639 224 F HA 0.315 4.843 4.527 0.001 0.000 0.302 224 F C 2.245 178.096 175.800 0.085 0.000 1.097 224 F CA -0.341 57.714 58.000 0.092 0.000 1.294 224 F CB -0.534 38.534 39.000 0.113 0.000 1.027 224 F HN -0.054 nan 8.300 nan 0.000 0.550 225 S N 0.233 116.042 115.700 0.181 0.000 2.380 225 S HA -0.260 4.210 4.470 0.001 0.000 0.229 225 S C 2.395 177.054 174.600 0.098 0.000 1.043 225 S CA 1.971 60.242 58.200 0.120 0.000 1.038 225 S CB -0.471 62.777 63.200 0.079 0.000 0.872 225 S HN 0.561 nan 8.310 nan 0.000 0.456 226 S N 1.467 117.231 115.700 0.108 0.000 2.474 226 S HA 0.047 4.518 4.470 0.001 0.000 0.235 226 S C 1.622 176.282 174.600 0.100 0.000 0.997 226 S CA 0.614 58.869 58.200 0.092 0.000 0.949 226 S CB -0.613 62.641 63.200 0.089 0.000 0.766 226 S HN 0.504 nan 8.310 nan 0.000 0.517 227 L N 1.279 122.578 121.223 0.126 0.000 2.376 227 L HA 0.193 4.534 4.340 0.001 0.000 0.219 227 L C 1.629 178.549 176.870 0.083 0.000 1.133 227 L CA 0.162 55.068 54.840 0.111 0.000 0.816 227 L CB -1.150 40.978 42.059 0.116 0.000 0.933 227 L HN 0.375 nan 8.230 nan 0.000 0.449 228 A N 0.818 123.669 122.820 0.051 0.000 2.598 228 A HA 0.237 4.558 4.320 0.001 0.000 0.239 228 A C 1.531 179.128 177.584 0.023 0.000 1.032 228 A CA 0.700 52.737 52.037 -0.001 0.000 0.760 228 A CB -0.514 18.465 19.000 -0.035 0.000 0.946 228 A HN 0.630 nan 8.150 nan 0.000 0.512 229 G N 2.467 111.258 108.800 -0.015 0.000 2.283 229 G HA2 -0.279 3.682 3.960 0.001 0.000 0.280 229 G HA3 -0.279 3.682 3.960 0.001 0.000 0.280 229 G C 0.409 175.525 174.900 0.360 0.000 1.029 229 G CA 0.744 45.868 45.100 0.041 0.000 0.840 229 G HN 1.684 nan 8.290 nan 0.000 0.505 230 N N -2.693 116.194 118.700 0.311 0.000 2.725 230 N HA -0.262 4.479 4.740 0.001 0.000 0.249 230 N C 1.571 177.177 175.510 0.159 0.000 1.103 230 N CA 1.777 54.971 53.050 0.241 0.000 0.707 230 N CB -1.354 37.282 38.487 0.248 0.000 1.043 230 N HN 1.478 nan 8.380 nan 0.000 0.553 231 A N -1.154 121.744 122.820 0.130 0.000 2.015 231 A HA 0.415 4.736 4.320 0.001 0.000 0.219 231 A C 1.065 178.697 177.584 0.080 0.000 1.163 231 A CA 1.765 53.858 52.037 0.094 0.000 0.646 231 A CB 0.205 19.250 19.000 0.075 0.000 0.806 231 A HN 0.719 nan 8.150 nan 0.000 0.448 232 A N -1.677 121.196 122.820 0.087 0.000 2.539 232 A HA 0.646 4.966 4.320 0.001 0.000 0.296 232 A C -1.283 176.352 177.584 0.085 0.000 1.073 232 A CA -0.502 51.583 52.037 0.080 0.000 0.700 232 A CB 0.898 19.947 19.000 0.081 0.000 1.296 232 A HN 0.544 nan 8.150 nan 0.000 0.405 233 L N 1.951 123.219 121.223 0.075 0.000 2.317 233 L HA 0.685 5.026 4.340 0.001 0.000 0.281 233 L C -2.206 174.711 176.870 0.077 0.000 1.024 233 L CA -1.705 53.178 54.840 0.073 0.000 0.810 233 L CB 0.998 43.091 42.059 0.057 0.000 1.240 233 L HN 0.515 nan 8.230 nan 0.000 0.427 234 P HA 0.149 nan 4.420 nan 0.000 0.264 234 P C -2.511 174.840 177.300 0.085 0.000 1.183 234 P CA -0.637 62.519 63.100 0.093 0.000 0.763 234 P CB -0.503 31.246 31.700 0.081 0.000 0.807 235 P HA 0.056 nan 4.420 nan 0.000 0.270 235 P C -0.115 177.237 177.300 0.087 0.000 1.223 235 P CA -0.104 63.047 63.100 0.085 0.000 0.785 235 P CB 0.452 32.206 31.700 0.090 0.000 0.923 236 E N 0.540 120.783 120.200 0.071 0.000 2.465 236 E HA 0.251 4.602 4.350 0.001 0.000 0.260 236 E C 1.184 177.843 176.600 0.097 0.000 0.980 236 E CA 1.303 57.746 56.400 0.071 0.000 0.927 236 E CB -0.820 28.912 29.700 0.053 0.000 0.934 236 E HN 0.773 nan 8.360 nan 0.000 0.459 237 G N 2.852 111.725 108.800 0.122 0.000 2.143 237 G HA2 -0.314 3.647 3.960 0.001 0.000 0.248 237 G HA3 -0.314 3.647 3.960 0.001 0.000 0.248 237 G C 0.863 175.943 174.900 0.300 0.000 0.991 237 G CA 0.578 45.787 45.100 0.182 0.000 0.689 237 G HN 0.847 nan 8.290 nan 0.000 0.522 238 A N -0.954 122.019 122.820 0.255 0.000 2.066 238 A HA 0.579 4.900 4.320 0.001 0.000 0.218 238 A C 1.782 179.550 177.584 0.308 0.000 1.157 238 A CA 2.077 54.292 52.037 0.296 0.000 0.670 238 A CB 0.011 19.120 19.000 0.182 0.000 0.804 238 A HN 2.245 nan 8.150 nan 0.000 0.453 239 G N -2.188 106.723 108.800 0.186 0.000 2.428 239 G HA2 0.502 4.463 3.960 0.001 0.000 0.305 239 G HA3 0.502 4.463 3.960 0.001 0.000 0.305 239 G C -1.308 173.510 174.900 -0.136 0.000 1.260 239 G CA 0.026 45.023 45.100 -0.171 0.000 0.853 239 G HN 0.975 nan 8.290 nan 0.000 0.480 240 L N -1.777 119.299 121.223 -0.245 0.000 2.720 240 L HA 0.851 5.192 4.340 0.001 0.000 0.261 240 L C -1.925 174.858 176.870 -0.145 0.000 1.046 240 L CA -0.935 53.810 54.840 -0.158 0.000 0.886 240 L CB 1.937 43.867 42.059 -0.214 0.000 1.493 240 L HN 0.721 nan 8.230 nan 0.000 0.407 241 Q N 2.076 121.820 119.800 -0.093 0.000 2.413 241 Q HA 0.759 5.100 4.340 0.001 0.000 0.276 241 Q C -1.160 174.791 176.000 -0.082 0.000 1.099 241 Q CA -0.720 55.036 55.803 -0.078 0.000 0.814 241 Q CB 2.763 31.497 28.738 -0.008 0.000 1.379 241 Q HN 0.693 nan 8.270 nan 0.000 0.436 242 M N -1.411 118.117 119.600 -0.120 0.000 2.622 242 M HA 0.828 5.309 4.480 0.001 0.000 0.276 242 M C -0.951 175.343 176.300 -0.009 0.000 1.265 242 M CA -0.477 54.768 55.300 -0.092 0.000 0.850 242 M CB 2.202 34.616 32.600 -0.309 0.000 1.720 242 M HN 0.438 nan 8.290 nan 0.000 0.465 243 T N -0.150 114.463 114.554 0.099 0.000 2.816 243 T HA 0.932 5.282 4.350 0.001 0.000 0.299 243 T C -1.528 173.312 174.700 0.234 0.000 1.230 243 T CA 0.126 62.313 62.100 0.146 0.000 1.007 243 T CB 1.365 70.348 68.868 0.190 0.000 1.289 243 T HN 1.462 nan 8.240 nan 0.000 0.508 244 S N 0.803 116.568 115.700 0.109 0.000 2.685 244 S HA 0.486 4.956 4.470 0.001 0.000 0.282 244 S C 0.917 175.153 174.600 -0.607 0.000 1.159 244 S CA -0.706 57.432 58.200 -0.104 0.000 0.833 244 S CB 1.724 64.887 63.200 -0.061 0.000 1.151 244 S HN 0.909 nan 8.310 nan 0.000 0.485 245 K N -0.149 119.397 120.400 -1.423 0.000 2.044 245 K HA -0.136 4.184 4.320 0.001 0.000 0.210 245 K C 0.628 176.643 176.600 -0.976 0.000 1.049 245 K CA 1.868 57.036 56.287 -1.866 0.000 0.927 245 K CB -0.460 30.901 32.500 -1.899 0.000 0.713 245 K HN 0.738 nan 8.250 nan 0.000 0.443 246 Y N -0.627 119.373 120.300 -0.499 0.000 2.495 246 Y HA 0.224 4.774 4.550 0.001 0.000 0.293 246 Y C 1.312 176.806 175.900 -0.677 0.000 1.186 246 Y CA 0.300 58.118 58.100 -0.470 0.000 1.266 246 Y CB 0.818 38.908 38.460 -0.617 0.000 1.101 246 Y HN 0.436 nan 8.280 nan 0.000 0.517 247 G N -0.992 107.563 108.800 -0.408 0.000 2.232 247 G HA2 -0.272 3.689 3.960 0.001 0.000 0.226 247 G HA3 -0.272 3.689 3.960 0.001 0.000 0.226 247 G C 0.384 175.302 174.900 0.030 0.000 0.996 247 G CA 0.022 44.910 45.100 -0.355 0.000 0.626 247 G HN 0.229 nan 8.290 nan 0.000 0.509 248 S N 0.720 116.415 115.700 -0.007 0.000 2.576 248 S HA 0.612 5.083 4.470 0.001 0.000 0.276 248 S C 0.678 175.320 174.600 0.071 0.000 1.339 248 S CA 0.652 58.906 58.200 0.089 0.000 1.039 248 S CB 1.489 64.683 63.200 -0.009 0.000 0.902 248 S HN 1.698 nan 8.310 nan 0.000 0.516 249 G N 0.726 109.577 108.800 0.085 0.000 2.606 249 G HA2 0.692 4.653 3.960 0.001 0.000 0.300 249 G HA3 0.692 4.653 3.960 0.001 0.000 0.300 249 G C -1.378 173.517 174.900 -0.008 0.000 1.360 249 G CA -0.767 44.350 45.100 0.030 0.000 0.783 249 G HN 0.819 nan 8.290 nan 0.000 0.484 250 M N -1.032 118.531 119.600 -0.062 0.000 2.755 250 M HA 0.652 5.133 4.480 0.001 0.000 0.276 250 M C -0.680 175.560 176.300 -0.099 0.000 1.129 250 M CA -0.728 54.530 55.300 -0.070 0.000 0.832 250 M CB 1.419 33.970 32.600 -0.082 0.000 1.700 250 M HN 1.285 nan 8.290 nan 0.000 0.518 251 G N 1.021 109.779 108.800 -0.069 0.000 2.412 251 G HA2 0.649 4.610 3.960 0.001 0.000 0.318 251 G HA3 0.649 4.610 3.960 0.001 0.000 0.318 251 G C -1.288 173.548 174.900 -0.106 0.000 1.146 251 G CA -0.743 44.308 45.100 -0.082 0.000 0.882 251 G HN 0.619 nan 8.290 nan 0.000 0.501 252 V N 2.175 121.982 119.914 -0.177 0.000 2.487 252 V HA 0.386 4.506 4.120 0.001 0.000 0.298 252 V C -0.852 175.056 176.094 -0.309 0.000 1.028 252 V CA -0.784 61.357 62.300 -0.266 0.000 0.860 252 V CB 1.534 33.074 31.823 -0.472 0.000 0.991 252 V HN 0.477 nan 8.190 nan 0.000 0.427 253 L N 4.575 125.710 121.223 -0.147 0.000 2.318 253 L HA 0.493 4.833 4.340 0.001 0.000 0.277 253 L C -0.444 176.478 176.870 0.088 0.000 1.008 253 L CA -0.594 54.227 54.840 -0.031 0.000 0.846 253 L CB 1.077 43.190 42.059 0.090 0.000 1.220 253 L HN 0.650 nan 8.230 nan 0.000 0.423 254 W N 4.313 125.712 121.300 0.165 0.000 2.347 254 W HA 0.086 4.747 4.660 0.001 0.000 0.333 254 W C 0.861 177.478 176.519 0.164 0.000 1.383 254 W CA 0.068 57.508 57.345 0.158 0.000 1.283 254 W CB 0.409 29.947 29.460 0.130 0.000 1.253 254 W HN 0.703 nan 8.180 nan 0.000 0.563 255 D N 0.821 121.499 120.400 0.463 0.000 2.978 255 D HA -0.158 4.482 4.640 0.001 0.000 0.205 255 D C 0.887 177.344 176.300 0.262 0.000 1.093 255 D CA 1.619 55.806 54.000 0.311 0.000 1.006 255 D CB -1.658 39.285 40.800 0.238 0.000 1.116 255 D HN 0.652 nan 8.370 nan 0.000 0.419 256 G N 0.334 109.300 108.800 0.276 0.000 3.197 256 G HA2 0.160 4.121 3.960 0.001 0.000 0.257 256 G HA3 0.160 4.121 3.960 0.001 0.000 0.257 256 G C 0.691 175.717 174.900 0.209 0.000 0.835 256 G CA -0.225 44.997 45.100 0.203 0.000 2.001 256 G HN 0.340 nan 8.290 nan 0.000 0.625 257 Y N 1.611 121.961 120.300 0.084 0.000 2.293 257 Y HA -0.158 4.393 4.550 0.001 0.000 0.291 257 Y C 2.655 178.609 175.900 0.090 0.000 1.137 257 Y CA 1.802 59.942 58.100 0.067 0.000 1.202 257 Y CB 0.352 38.831 38.460 0.033 0.000 0.990 257 Y HN 0.442 nan 8.280 nan 0.000 0.537 258 S N -0.658 115.091 115.700 0.083 0.000 2.603 258 S HA 0.228 4.699 4.470 0.001 0.000 0.220 258 S C 1.712 176.326 174.600 0.025 0.000 0.967 258 S CA 0.267 58.496 58.200 0.050 0.000 0.920 258 S CB -1.030 62.219 63.200 0.083 0.000 0.773 258 S HN 0.792 nan 8.310 nan 0.000 0.529 259 G N 2.063 110.857 108.800 -0.010 0.000 2.684 259 G HA2 -0.425 3.535 3.960 0.001 0.000 0.332 259 G HA3 -0.425 3.535 3.960 0.001 0.000 0.332 259 G C 0.960 175.739 174.900 -0.202 0.000 1.306 259 G CA 1.944 47.021 45.100 -0.039 0.000 1.002 259 G HN 1.397 nan 8.290 nan 0.000 0.545 260 V N -1.393 118.293 119.914 -0.380 0.000 3.541 260 V HA 0.271 4.392 4.120 0.001 0.000 0.267 260 V C 1.175 177.076 176.094 -0.322 0.000 1.213 260 V CA 1.252 63.244 62.300 -0.514 0.000 1.149 260 V CB -0.657 30.462 31.823 -1.173 0.000 0.822 260 V HN 0.639 nan 8.190 nan 0.000 0.462 261 H N 2.000 121.038 119.070 -0.054 0.000 2.848 261 H HA 0.367 4.924 4.556 0.001 0.000 0.341 261 H C 0.682 176.056 175.328 0.077 0.000 1.060 261 H CA 0.449 56.504 56.048 0.011 0.000 1.444 261 H CB 1.031 30.786 29.762 -0.012 0.000 1.446 261 H HN 0.436 nan 8.280 nan 0.000 0.583 262 S N 1.604 117.461 115.700 0.262 0.000 2.584 262 S HA 0.140 4.611 4.470 0.001 0.000 0.270 262 S C 1.672 176.364 174.600 0.153 0.000 1.346 262 S CA -0.205 58.128 58.200 0.222 0.000 1.018 262 S CB 1.057 64.408 63.200 0.251 0.000 0.899 262 S HN 0.781 nan 8.310 nan 0.000 0.542 263 A N 2.289 125.181 122.820 0.120 0.000 1.944 263 A HA -0.333 3.988 4.320 0.001 0.000 0.222 263 A C 1.805 179.433 177.584 0.074 0.000 1.237 263 A CA 2.621 54.708 52.037 0.083 0.000 0.668 263 A CB -1.527 17.514 19.000 0.068 0.000 0.830 263 A HN 0.968 nan 8.150 nan 0.000 0.471 264 D N 0.044 120.490 120.400 0.076 0.000 2.157 264 D HA -0.222 4.418 4.640 0.001 0.000 0.191 264 D C 1.550 177.881 176.300 0.051 0.000 1.004 264 D CA 1.876 55.912 54.000 0.059 0.000 0.854 264 D CB -0.762 40.073 40.800 0.058 0.000 0.936 264 D HN 0.497 nan 8.370 nan 0.000 0.446 265 L N -0.185 121.072 121.223 0.056 0.000 2.477 265 L HA 0.068 4.409 4.340 0.001 0.000 0.220 265 L C 2.276 179.178 176.870 0.053 0.000 1.106 265 L CA -0.053 54.804 54.840 0.029 0.000 0.851 265 L CB 0.201 42.247 42.059 -0.022 0.000 0.994 265 L HN -0.024 nan 8.230 nan 0.000 0.462 266 V N 1.156 121.115 119.914 0.076 0.000 2.231 266 V HA -0.226 3.895 4.120 0.001 0.000 0.248 266 V C -0.141 176.007 176.094 0.090 0.000 1.054 266 V CA 2.279 64.629 62.300 0.083 0.000 1.015 266 V CB -1.764 30.098 31.823 0.066 0.000 0.638 266 V HN 0.368 nan 8.190 nan 0.000 0.444 267 P HA -0.151 nan 4.420 nan 0.000 0.215 267 P C 1.556 178.910 177.300 0.091 0.000 1.157 267 P CA 1.544 64.688 63.100 0.073 0.000 0.868 267 P CB -0.064 31.669 31.700 0.055 0.000 0.788 268 E N -0.209 120.042 120.200 0.085 0.000 2.077 268 E HA -0.125 4.225 4.350 0.001 0.000 0.193 268 E C 2.214 178.915 176.600 0.169 0.000 0.989 268 E CA 0.908 57.369 56.400 0.102 0.000 0.800 268 E CB -0.718 29.019 29.700 0.062 0.000 0.746 268 E HN 0.217 nan 8.360 nan 0.000 0.452 269 L N 0.301 121.631 121.223 0.179 0.000 2.056 269 L HA -0.167 4.173 4.340 0.001 0.000 0.207 269 L C 2.581 179.705 176.870 0.423 0.000 1.078 269 L CA 0.721 55.762 54.840 0.335 0.000 0.749 269 L CB -0.335 41.867 42.059 0.239 0.000 0.901 269 L HN 0.229 nan 8.230 nan 0.000 0.433 270 M N -0.542 119.219 119.600 0.268 0.000 2.175 270 M HA -0.135 4.346 4.480 0.001 0.000 0.264 270 M C 2.535 178.891 176.300 0.093 0.000 1.063 270 M CA 1.767 57.180 55.300 0.188 0.000 1.119 270 M CB -1.157 31.522 32.600 0.132 0.000 1.377 270 M HN 0.304 nan 8.290 nan 0.000 0.415 271 A N -0.401 122.487 122.820 0.113 0.000 1.898 271 A HA -0.169 4.152 4.320 0.001 0.000 0.216 271 A C 2.103 179.727 177.584 0.066 0.000 1.181 271 A CA 1.114 53.195 52.037 0.074 0.000 0.620 271 A CB -0.994 18.057 19.000 0.084 0.000 0.819 271 A HN 0.406 nan 8.150 nan 0.000 0.442 272 F N 1.018 120.969 119.950 0.002 0.000 2.102 272 F HA -0.025 4.503 4.527 0.001 0.000 0.298 272 F C 2.327 178.050 175.800 -0.129 0.000 1.105 272 F CA 1.692 59.688 58.000 -0.006 0.000 1.239 272 F CB -0.483 38.571 39.000 0.089 0.000 0.991 272 F HN 0.219 nan 8.300 nan 0.000 0.474 273 G N -0.749 107.874 108.800 -0.295 0.000 2.403 273 G HA2 -0.124 3.837 3.960 0.001 0.000 0.216 273 G HA3 -0.124 3.837 3.960 0.001 0.000 0.216 273 G C 1.895 176.612 174.900 -0.305 0.000 1.154 273 G CA 0.569 45.187 45.100 -0.803 0.000 0.784 273 G HN 0.586 nan 8.290 nan 0.000 0.538 274 G N 1.133 109.806 108.800 -0.211 0.000 2.418 274 G HA2 0.053 4.013 3.960 0.001 0.000 0.217 274 G HA3 0.053 4.013 3.960 0.001 0.000 0.217 274 G C 2.022 176.861 174.900 -0.101 0.000 1.158 274 G CA 1.494 46.536 45.100 -0.096 0.000 0.771 274 G HN 0.597 nan 8.290 nan 0.000 0.545 275 A N 0.554 123.282 122.820 -0.153 0.000 1.898 275 A HA 0.027 4.348 4.320 0.001 0.000 0.216 275 A C 2.210 179.663 177.584 -0.218 0.000 1.181 275 A CA 2.069 54.000 52.037 -0.176 0.000 0.620 275 A CB -0.373 18.498 19.000 -0.214 0.000 0.819 275 A HN 0.390 nan 8.150 nan 0.000 0.442 276 K N -0.536 119.687 120.400 -0.294 0.000 2.097 276 K HA -0.180 4.141 4.320 0.001 0.000 0.205 276 K C 2.310 178.759 176.600 -0.252 0.000 1.050 276 K CA 1.411 57.506 56.287 -0.321 0.000 0.938 276 K CB -0.172 32.086 32.500 -0.403 0.000 0.718 276 K HN 0.641 nan 8.250 nan 0.000 0.442 277 Q N 0.944 120.696 119.800 -0.080 0.000 2.061 277 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 277 Q C 1.532 177.494 176.000 -0.063 0.000 0.984 277 Q CA 2.022 57.826 55.803 0.001 0.000 0.846 277 Q CB 0.006 28.806 28.738 0.102 0.000 0.902 277 Q HN 0.397 nan 8.270 nan 0.000 0.421 278 E N -0.088 120.069 120.200 -0.071 0.000 2.118 278 E HA -0.208 4.143 4.350 0.001 0.000 0.195 278 E C 2.108 178.656 176.600 -0.086 0.000 0.992 278 E CA 1.326 57.685 56.400 -0.068 0.000 0.804 278 E CB -0.030 29.631 29.700 -0.065 0.000 0.741 278 E HN 0.378 nan 8.360 nan 0.000 0.458 279 R N 0.232 120.661 120.500 -0.118 0.000 2.153 279 R HA 0.004 4.345 4.340 0.001 0.000 0.218 279 R C 2.296 178.519 176.300 -0.128 0.000 1.072 279 R CA 0.612 56.641 56.100 -0.120 0.000 0.990 279 R CB -0.155 30.064 30.300 -0.135 0.000 0.889 279 R HN 0.188 nan 8.270 nan 0.000 0.452 280 L N 0.956 122.086 121.223 -0.156 0.000 2.240 280 L HA -0.075 4.266 4.340 0.001 0.000 0.211 280 L C 1.707 178.505 176.870 -0.120 0.000 1.106 280 L CA 0.509 55.251 54.840 -0.163 0.000 0.793 280 L CB -0.393 41.534 42.059 -0.220 0.000 0.927 280 L HN 0.147 nan 8.230 nan 0.000 0.446 281 N N 0.736 119.385 118.700 -0.084 0.000 2.060 281 N HA -0.243 4.498 4.740 0.001 0.000 0.195 281 N C 1.772 177.240 175.510 -0.069 0.000 1.028 281 N CA 1.492 54.505 53.050 -0.062 0.000 0.861 281 N CB -0.136 38.324 38.487 -0.045 0.000 1.029 281 N HN 0.302 nan 8.380 nan 0.000 0.428 282 K N 0.543 120.901 120.400 -0.071 0.000 2.097 282 K HA -0.048 4.273 4.320 0.001 0.000 0.205 282 K C 1.660 178.212 176.600 -0.079 0.000 1.050 282 K CA 0.862 57.110 56.287 -0.066 0.000 0.938 282 K CB 0.190 32.654 32.500 -0.059 0.000 0.718 282 K HN 0.174 nan 8.250 nan 0.000 0.442 283 E N 0.277 120.415 120.200 -0.104 0.000 2.051 283 E HA -0.111 4.239 4.350 0.001 0.000 0.189 283 E C 1.817 178.319 176.600 -0.164 0.000 0.979 283 E CA 1.189 57.515 56.400 -0.123 0.000 0.803 283 E CB 0.142 29.760 29.700 -0.136 0.000 0.761 283 E HN 0.511 nan 8.360 nan 0.000 0.451 284 I N -3.777 116.674 120.570 -0.197 0.000 4.225 284 I HA 0.483 4.653 4.170 0.001 0.000 0.327 284 I C 0.597 176.631 176.117 -0.138 0.000 1.422 284 I CA -0.034 61.124 61.300 -0.237 0.000 1.150 284 I CB 0.786 38.518 38.000 -0.446 0.000 1.192 284 I HN 0.007 nan 8.210 nan 0.000 0.440 285 G N 1.776 110.521 108.800 -0.092 0.000 2.730 285 G HA2 -0.227 3.733 3.960 0.001 0.000 0.686 285 G HA3 -0.227 3.733 3.960 0.001 0.000 0.686 285 G C -0.295 174.583 174.900 -0.036 0.000 1.343 285 G CA 0.078 45.147 45.100 -0.051 0.000 0.826 285 G HN 0.233 nan 8.290 nan 0.000 0.582 286 D N -0.655 119.735 120.400 -0.016 0.000 2.123 286 D HA -0.084 4.557 4.640 0.001 0.000 0.196 286 D C 2.710 179.031 176.300 0.035 0.000 0.992 286 D CA 1.763 55.764 54.000 0.000 0.000 0.833 286 D CB -0.145 40.649 40.800 -0.010 0.000 0.954 286 D HN 0.402 nan 8.370 nan 0.000 0.455 287 V N 0.788 120.733 119.914 0.052 0.000 2.270 287 V HA -0.206 3.915 4.120 0.001 0.000 0.245 287 V C 2.400 178.595 176.094 0.169 0.000 1.043 287 V CA 1.670 64.053 62.300 0.138 0.000 1.014 287 V CB -0.357 31.556 31.823 0.150 0.000 0.645 287 V HN 0.163 nan 8.190 nan 0.000 0.447 288 R N 0.430 120.950 120.500 0.034 0.000 2.092 288 R HA -0.043 4.298 4.340 0.001 0.000 0.231 288 R C 2.366 178.677 176.300 0.017 0.000 1.119 288 R CA 1.351 57.389 56.100 -0.102 0.000 0.970 288 R CB -0.590 29.539 30.300 -0.285 0.000 0.864 288 R HN 0.521 nan 8.270 nan 0.000 0.440 289 A N 1.494 124.333 122.820 0.033 0.000 2.015 289 A HA -0.166 4.155 4.320 0.001 0.000 0.219 289 A C 2.151 179.866 177.584 0.220 0.000 1.163 289 A CA 1.326 53.418 52.037 0.091 0.000 0.646 289 A CB -0.291 18.718 19.000 0.015 0.000 0.806 289 A HN 0.169 nan 8.150 nan 0.000 0.448 290 R N 0.002 120.629 120.500 0.212 0.000 2.090 290 R HA 0.011 4.352 4.340 0.001 0.000 0.228 290 R C 1.648 178.205 176.300 0.428 0.000 1.110 290 R CA 1.352 57.627 56.100 0.292 0.000 0.973 290 R CB -0.464 29.962 30.300 0.209 0.000 0.869 290 R HN 0.366 nan 8.270 nan 0.000 0.440 291 I N 0.982 121.814 120.570 0.437 0.000 2.208 291 I HA -0.288 3.883 4.170 0.001 0.000 0.245 291 I C 2.089 178.365 176.117 0.265 0.000 1.097 291 I CA 1.468 62.981 61.300 0.355 0.000 1.363 291 I CB -1.306 36.831 38.000 0.227 0.000 1.051 291 I HN 0.262 nan 8.210 nan 0.000 0.413 292 Y N 3.405 123.801 120.300 0.160 0.000 2.102 292 Y HA -0.314 4.237 4.550 0.001 0.000 0.280 292 Y C 2.124 178.173 175.900 0.248 0.000 1.178 292 Y CA 2.281 60.481 58.100 0.167 0.000 1.146 292 Y CB -0.378 38.150 38.460 0.113 0.000 0.968 292 Y HN 0.266 nan 8.280 nan 0.000 0.504 293 R N 0.515 120.961 120.500 -0.089 0.000 2.586 293 R HA 0.389 4.730 4.340 0.001 0.000 0.306 293 R C -0.848 175.567 176.300 0.192 0.000 1.079 293 R CA -0.098 55.943 56.100 -0.098 0.000 1.083 293 R CB -0.585 29.622 30.300 -0.156 0.000 1.306 293 R HN 0.035 nan 8.270 nan 0.000 0.567 294 S N 0.425 116.238 115.700 0.188 0.000 2.501 294 S HA 0.202 4.673 4.470 0.001 0.000 0.301 294 S C -1.059 173.630 174.600 0.148 0.000 1.096 294 S CA -0.708 57.626 58.200 0.222 0.000 1.063 294 S CB 0.937 64.282 63.200 0.243 0.000 1.042 294 S HN 0.387 nan 8.310 nan 0.000 0.494 295 H N 3.335 122.450 119.070 0.076 0.000 2.975 295 H HA 0.224 4.780 4.556 0.001 0.000 0.303 295 H C -1.053 174.272 175.328 -0.005 0.000 1.023 295 H CA 0.292 56.362 56.048 0.037 0.000 1.473 295 H CB 0.136 29.960 29.762 0.104 0.000 1.498 295 H HN 0.428 nan 8.280 nan 0.000 0.549 296 L N 6.319 127.412 121.223 -0.217 0.000 2.305 296 L HA 0.196 4.537 4.340 0.001 0.000 0.284 296 L C 0.203 176.979 176.870 -0.158 0.000 1.013 296 L CA -0.996 53.781 54.840 -0.104 0.000 0.819 296 L CB 1.367 43.420 42.059 -0.009 0.000 1.227 296 L HN 0.658 nan 8.230 nan 0.000 0.417 297 N N 2.905 121.568 118.700 -0.061 0.000 2.485 297 N HA 0.229 4.970 4.740 0.001 0.000 0.243 297 N C -1.030 174.488 175.510 0.013 0.000 0.987 297 N CA -0.415 52.613 53.050 -0.038 0.000 0.940 297 N CB 1.753 40.212 38.487 -0.046 0.000 1.122 297 N HN 0.480 nan 8.380 nan 0.000 0.509 298 C N 1.880 121.217 119.300 0.062 0.000 2.634 298 C HA 0.689 5.149 4.460 0.001 0.000 0.313 298 C C -0.329 174.724 174.990 0.106 0.000 1.198 298 C CA 0.012 59.065 59.018 0.058 0.000 1.605 298 C CB 1.179 28.936 27.740 0.028 0.000 2.196 298 C HN 0.755 nan 8.230 nan 0.000 0.486 299 T N 4.150 118.765 114.554 0.102 0.000 2.809 299 T HA 0.408 4.759 4.350 0.001 0.000 0.284 299 T C -0.604 174.190 174.700 0.157 0.000 0.992 299 T CA -0.218 61.971 62.100 0.147 0.000 0.957 299 T CB 1.314 70.283 68.868 0.169 0.000 0.942 299 T HN 0.586 nan 8.240 nan 0.000 0.439 300 V N 5.123 125.117 119.914 0.133 0.000 2.372 300 V HA 0.247 4.367 4.120 0.001 0.000 0.261 300 V C 0.343 176.614 176.094 0.295 0.000 1.055 300 V CA -0.761 61.632 62.300 0.154 0.000 0.930 300 V CB -0.585 31.299 31.823 0.100 0.000 1.031 300 V HN 0.832 nan 8.190 nan 0.000 0.479 301 F N 9.964 130.009 119.950 0.158 0.000 2.623 301 F HA 0.056 4.583 4.527 0.001 0.000 0.381 301 F C -0.825 175.135 175.800 0.265 0.000 1.081 301 F CA -0.793 57.315 58.000 0.180 0.000 1.293 301 F CB 0.888 39.872 39.000 -0.027 0.000 1.006 301 F HN 0.392 nan 8.300 nan 0.000 0.578 302 P HA -0.080 nan 4.420 nan 0.000 0.217 302 P C -0.256 177.089 177.300 0.076 0.000 1.153 302 P CA 1.197 63.823 63.100 -0.790 0.000 0.843 302 P CB 0.149 31.180 31.700 -1.116 0.000 0.794 303 N N -0.773 118.019 118.700 0.152 0.000 2.536 303 N HA 0.047 4.788 4.740 0.001 0.000 0.286 303 N C -0.840 174.814 175.510 0.241 0.000 1.577 303 N CA -0.360 52.929 53.050 0.397 0.000 0.883 303 N CB -1.008 37.687 38.487 0.347 0.000 1.390 303 N HN 0.086 nan 8.380 nan 0.000 0.491 304 N N 0.169 118.952 118.700 0.138 0.000 2.372 304 N HA 0.341 5.082 4.740 0.001 0.000 0.285 304 N C -1.263 174.140 175.510 -0.180 0.000 1.008 304 N CA -0.116 52.849 53.050 -0.140 0.000 0.880 304 N CB 1.224 39.715 38.487 0.007 0.000 1.239 304 N HN 0.010 nan 8.380 nan 0.000 0.484 305 S N 2.696 118.131 115.700 -0.442 0.000 2.671 305 S HA 0.730 5.201 4.470 0.001 0.000 0.299 305 S C -0.659 173.704 174.600 -0.395 0.000 1.116 305 S CA -0.807 57.262 58.200 -0.217 0.000 0.912 305 S CB 1.772 64.976 63.200 0.007 0.000 1.130 305 S HN 0.708 nan 8.310 nan 0.000 0.501 306 M N 0.573 120.138 119.600 -0.059 0.000 2.643 306 M HA 0.546 5.027 4.480 0.001 0.000 0.276 306 M C -2.481 173.867 176.300 0.080 0.000 1.200 306 M CA -0.785 54.505 55.300 -0.018 0.000 0.863 306 M CB 1.214 33.839 32.600 0.042 0.000 1.711 306 M HN 0.455 nan 8.290 nan 0.000 0.492 307 L N 2.715 123.928 121.223 -0.017 0.000 2.318 307 L HA 0.460 4.801 4.340 0.001 0.000 0.277 307 L C 0.406 177.128 176.870 -0.247 0.000 1.008 307 L CA -0.743 53.962 54.840 -0.224 0.000 0.846 307 L CB 1.685 43.551 42.059 -0.323 0.000 1.220 307 L HN 0.951 nan 8.230 nan 0.000 0.423 308 T N -2.570 111.845 114.554 -0.232 0.000 2.856 308 T HA 0.211 4.562 4.350 0.001 0.000 0.306 308 T C 1.236 175.746 174.700 -0.316 0.000 1.062 308 T CA -0.045 61.953 62.100 -0.170 0.000 1.083 308 T CB 1.336 70.182 68.868 -0.037 0.000 0.984 308 T HN 0.881 nan 8.240 nan 0.000 0.542 309 C N 0.658 119.805 119.300 -0.254 0.000 5.885 309 C HA -0.261 4.199 4.460 0.001 0.000 0.328 309 C C 2.740 177.608 174.990 -0.203 0.000 2.431 309 C CA 1.081 59.880 59.018 -0.365 0.000 2.195 309 C CB -2.408 25.155 27.740 -0.296 0.000 3.234 309 C HN 0.983 nan 8.230 nan 0.000 0.262 310 S N 0.270 115.907 115.700 -0.105 0.000 2.423 310 S HA 0.285 4.756 4.470 0.001 0.000 0.231 310 S C 1.699 176.328 174.600 0.049 0.000 1.014 310 S CA 2.204 60.375 58.200 -0.048 0.000 0.965 310 S CB -0.313 62.803 63.200 -0.141 0.000 0.785 310 S HN 2.140 nan 8.310 nan 0.000 0.495 311 G N 0.955 109.725 108.800 -0.051 0.000 2.147 311 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 311 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 311 G C -0.000 174.914 174.900 0.023 0.000 1.005 311 G CA 0.109 45.201 45.100 -0.013 0.000 0.713 311 G HN 0.428 nan 8.290 nan 0.000 0.515 312 V N 0.159 120.057 119.914 -0.027 0.000 2.465 312 V HA 0.712 4.833 4.120 0.001 0.000 0.279 312 V C -0.045 176.105 176.094 0.093 0.000 1.045 312 V CA -0.398 61.893 62.300 -0.014 0.000 0.938 312 V CB 1.485 33.166 31.823 -0.236 0.000 0.986 312 V HN 0.338 nan 8.190 nan 0.000 0.467 313 F N 5.269 125.190 119.950 -0.049 0.000 2.562 313 F HA 0.624 5.152 4.527 0.001 0.000 0.319 313 F C -0.185 175.538 175.800 -0.128 0.000 1.154 313 F CA -0.607 57.344 58.000 -0.081 0.000 0.931 313 F CB 1.358 40.338 39.000 -0.033 0.000 1.198 313 F HN 0.295 nan 8.300 nan 0.000 0.444 314 K N 4.624 124.626 120.400 -0.663 0.000 2.328 314 K HA 0.759 5.080 4.320 0.001 0.000 0.246 314 K C -1.528 174.532 176.600 -0.900 0.000 0.955 314 K CA -0.910 54.905 56.287 -0.786 0.000 0.817 314 K CB 2.743 34.367 32.500 -1.460 0.000 1.208 314 K HN 0.358 nan 8.250 nan 0.000 0.432 315 V N 1.710 121.212 119.914 -0.686 0.000 2.483 315 V HA 0.346 4.467 4.120 0.001 0.000 0.297 315 V C -1.227 174.533 176.094 -0.556 0.000 1.027 315 V CA -0.952 61.024 62.300 -0.541 0.000 0.855 315 V CB 1.343 33.034 31.823 -0.220 0.000 0.995 315 V HN 0.673 nan 8.190 nan 0.000 0.424 316 W N 3.926 125.191 121.300 -0.059 0.000 2.228 316 W HA 0.442 5.102 4.660 0.001 0.000 0.364 316 W C 0.500 177.004 176.519 -0.026 0.000 0.917 316 W CA -0.619 56.732 57.345 0.010 0.000 1.513 316 W CB 0.151 29.682 29.460 0.117 0.000 1.494 316 W HN 0.420 nan 8.180 nan 0.000 0.346 317 N N 5.377 124.080 118.700 0.005 0.000 2.401 317 N HA 0.132 4.873 4.740 0.001 0.000 0.255 317 N C -2.200 173.292 175.510 -0.030 0.000 1.110 317 N CA -1.363 51.595 53.050 -0.155 0.000 0.949 317 N CB 0.740 39.021 38.487 -0.343 0.000 1.110 317 N HN 0.082 nan 8.380 nan 0.000 0.490 318 P HA 0.095 nan 4.420 nan 0.000 0.271 318 P C 0.310 177.687 177.300 0.128 0.000 1.216 318 P CA -0.157 62.987 63.100 0.073 0.000 0.771 318 P CB 1.410 32.949 31.700 -0.268 0.000 0.864 319 I N 1.395 122.059 120.570 0.156 0.000 3.570 319 I HA 0.144 4.314 4.170 0.001 0.000 0.270 319 I C 0.806 176.803 176.117 -0.200 0.000 1.162 319 I CA 1.053 62.375 61.300 0.038 0.000 1.413 319 I CB -0.502 37.505 38.000 0.012 0.000 1.437 319 I HN 0.412 nan 8.210 nan 0.000 0.457 320 D N -0.819 119.279 120.400 -0.504 0.000 2.768 320 D HA 0.383 5.023 4.640 0.001 0.000 0.327 320 D C 0.481 176.287 176.300 -0.824 0.000 1.302 320 D CA -0.069 53.243 54.000 -1.146 0.000 0.897 320 D CB 0.910 41.380 40.800 -0.549 0.000 1.420 320 D HN -0.063 nan 8.370 nan 0.000 0.494 321 A N -0.511 121.966 122.820 -0.572 0.000 2.070 321 A HA -0.074 4.246 4.320 0.001 0.000 0.220 321 A C 1.006 178.595 177.584 0.008 0.000 1.159 321 A CA 1.121 53.126 52.037 -0.054 0.000 0.656 321 A CB -0.906 18.149 19.000 0.093 0.000 0.800 321 A HN 0.574 nan 8.150 nan 0.000 0.453 322 N N -0.576 118.095 118.700 -0.049 0.000 2.401 322 N HA 0.150 4.891 4.740 0.001 0.000 0.264 322 N C -1.327 174.179 175.510 -0.007 0.000 1.238 322 N CA -0.038 53.007 53.050 -0.009 0.000 0.889 322 N CB 0.810 39.292 38.487 -0.008 0.000 1.196 322 N HN 0.174 nan 8.380 nan 0.000 0.511 323 T N -0.002 114.548 114.554 -0.008 0.000 2.991 323 T HA 0.342 4.693 4.350 0.001 0.000 0.303 323 T C -0.610 174.140 174.700 0.083 0.000 1.015 323 T CA -0.373 61.740 62.100 0.022 0.000 1.007 323 T CB 2.329 71.189 68.868 -0.014 0.000 1.034 323 T HN -0.219 nan 8.240 nan 0.000 0.446 324 T N 2.260 116.888 114.554 0.123 0.000 2.921 324 T HA 0.397 4.747 4.350 0.001 0.000 0.297 324 T C -0.921 173.890 174.700 0.184 0.000 1.013 324 T CA -0.717 61.494 62.100 0.185 0.000 0.990 324 T CB 2.169 71.183 68.868 0.243 0.000 1.023 324 T HN 0.666 nan 8.240 nan 0.000 0.447 325 E N 2.984 123.291 120.200 0.178 0.000 2.081 325 E HA 0.431 4.782 4.350 0.001 0.000 0.281 325 E C -0.831 175.933 176.600 0.273 0.000 0.986 325 E CA -0.535 55.997 56.400 0.221 0.000 0.796 325 E CB 0.615 30.455 29.700 0.234 0.000 1.085 325 E HN 0.310 nan 8.360 nan 0.000 0.398 326 V N 5.676 125.777 119.914 0.313 0.000 2.432 326 V HA 0.154 4.274 4.120 0.001 0.000 0.271 326 V C -0.540 175.766 176.094 0.355 0.000 1.046 326 V CA -0.471 62.004 62.300 0.292 0.000 0.945 326 V CB 0.130 32.142 31.823 0.315 0.000 0.992 326 V HN 0.629 nan 8.190 nan 0.000 0.471 327 W N 2.845 124.077 121.300 -0.114 0.000 2.391 327 W HA 0.615 5.276 4.660 0.001 0.000 0.311 327 W C 0.220 176.609 176.519 -0.216 0.000 1.087 327 W CA -0.978 56.273 57.345 -0.157 0.000 1.209 327 W CB 1.242 30.647 29.460 -0.091 0.000 1.273 327 W HN 0.393 nan 8.180 nan 0.000 0.482 328 T N 4.124 118.647 114.554 -0.052 0.000 2.809 328 T HA 0.508 4.858 4.350 0.001 0.000 0.284 328 T C -0.948 173.697 174.700 -0.091 0.000 0.992 328 T CA -0.429 61.653 62.100 -0.031 0.000 0.957 328 T CB 0.780 69.662 68.868 0.024 0.000 0.942 328 T HN 0.069 nan 8.240 nan 0.000 0.439 329 Y N 0.833 121.198 120.300 0.109 0.000 2.650 329 Y HA 0.742 5.293 4.550 0.001 0.000 0.331 329 Y C 0.409 176.354 175.900 0.076 0.000 1.082 329 Y CA -1.328 56.828 58.100 0.094 0.000 1.171 329 Y CB 1.274 39.814 38.460 0.133 0.000 1.326 329 Y HN 0.740 nan 8.280 nan 0.000 0.513 330 A N 1.466 124.409 122.820 0.205 0.000 2.325 330 A HA 0.821 5.142 4.320 0.001 0.000 0.333 330 A C -0.941 176.656 177.584 0.023 0.000 1.155 330 A CA -0.736 51.361 52.037 0.100 0.000 0.814 330 A CB 0.238 19.264 19.000 0.044 0.000 1.206 330 A HN 0.671 nan 8.150 nan 0.000 0.482 331 I N 0.302 120.867 120.570 -0.008 0.000 2.433 331 I HA 0.772 4.943 4.170 0.001 0.000 0.292 331 I C -0.512 175.548 176.117 -0.096 0.000 1.001 331 I CA -1.054 60.192 61.300 -0.090 0.000 1.119 331 I CB 1.605 39.559 38.000 -0.076 0.000 1.289 331 I HN 0.481 nan 8.210 nan 0.000 0.438 332 V N 1.157 120.996 119.914 -0.125 0.000 2.962 332 V HA 0.568 4.689 4.120 0.001 0.000 0.313 332 V C -0.361 175.679 176.094 -0.090 0.000 1.099 332 V CA -0.791 61.442 62.300 -0.112 0.000 0.971 332 V CB 1.843 33.593 31.823 -0.122 0.000 1.028 332 V HN 0.844 nan 8.190 nan 0.000 0.430 333 E N 2.012 122.189 120.200 -0.040 0.000 2.324 333 E HA 0.210 4.561 4.350 0.001 0.000 0.271 333 E C 0.484 177.088 176.600 0.007 0.000 1.028 333 E CA -0.246 56.177 56.400 0.037 0.000 0.890 333 E CB 1.263 31.081 29.700 0.197 0.000 1.004 333 E HN 0.645 nan 8.360 nan 0.000 0.431 334 K N 2.163 122.571 120.400 0.014 0.000 2.152 334 K HA -0.187 4.134 4.320 0.001 0.000 0.206 334 K C 0.906 177.525 176.600 0.031 0.000 1.048 334 K CA 1.599 57.887 56.287 0.002 0.000 0.933 334 K CB -0.065 32.438 32.500 0.006 0.000 0.721 334 K HN 0.521 nan 8.250 nan 0.000 0.447 335 D N -0.091 120.366 120.400 0.096 0.000 2.319 335 D HA -0.006 4.634 4.640 0.001 0.000 0.230 335 D C 0.513 176.923 176.300 0.182 0.000 1.094 335 D CA 0.098 54.179 54.000 0.135 0.000 0.856 335 D CB -0.175 40.722 40.800 0.162 0.000 0.915 335 D HN 0.061 nan 8.370 nan 0.000 0.517 336 M N 0.657 120.275 119.600 0.030 0.000 2.226 336 M HA 0.260 4.741 4.480 0.001 0.000 0.324 336 M C -2.140 174.112 176.300 -0.081 0.000 1.112 336 M CA -1.655 53.518 55.300 -0.212 0.000 1.176 336 M CB 0.223 32.550 32.600 -0.454 0.000 1.430 336 M HN -0.256 nan 8.290 nan 0.000 0.462 337 P HA -0.018 nan 4.420 nan 0.000 0.264 337 P C 0.097 177.358 177.300 -0.064 0.000 1.193 337 P CA 0.133 63.212 63.100 -0.034 0.000 0.763 337 P CB 0.347 32.040 31.700 -0.012 0.000 0.810 338 E N 2.268 122.443 120.200 -0.042 0.000 2.114 338 E HA -0.256 4.094 4.350 0.001 0.000 0.199 338 E C 1.328 177.897 176.600 -0.051 0.000 1.008 338 E CA 1.722 58.094 56.400 -0.046 0.000 0.810 338 E CB -0.505 29.177 29.700 -0.031 0.000 0.739 338 E HN 0.610 nan 8.360 nan 0.000 0.456 339 D N -0.122 120.253 120.400 -0.042 0.000 2.178 339 D HA -0.130 4.511 4.640 0.001 0.000 0.202 339 D C 1.927 178.191 176.300 -0.059 0.000 0.974 339 D CA 0.358 54.334 54.000 -0.040 0.000 0.841 339 D CB 0.005 40.789 40.800 -0.026 0.000 0.953 339 D HN 0.039 nan 8.370 nan 0.000 0.478 340 L N 0.809 121.985 121.223 -0.079 0.000 2.056 340 L HA -0.042 4.299 4.340 0.001 0.000 0.207 340 L C 1.881 178.669 176.870 -0.136 0.000 1.078 340 L CA 1.723 56.494 54.840 -0.115 0.000 0.749 340 L CB -0.463 41.501 42.059 -0.157 0.000 0.901 340 L HN -0.085 nan 8.230 nan 0.000 0.433 341 K N -0.938 119.384 120.400 -0.130 0.000 2.063 341 K HA -0.157 4.163 4.320 0.001 0.000 0.208 341 K C 2.118 178.661 176.600 -0.095 0.000 1.048 341 K CA 1.340 57.554 56.287 -0.122 0.000 0.928 341 K CB -0.215 32.223 32.500 -0.103 0.000 0.713 341 K HN 0.243 nan 8.250 nan 0.000 0.442 342 R N 0.977 121.432 120.500 -0.074 0.000 2.070 342 R HA -0.094 4.247 4.340 0.001 0.000 0.233 342 R C 2.298 178.565 176.300 -0.055 0.000 1.137 342 R CA 1.417 57.484 56.100 -0.055 0.000 0.945 342 R CB -0.652 29.624 30.300 -0.040 0.000 0.845 342 R HN 0.219 nan 8.270 nan 0.000 0.430 343 R N 0.581 121.042 120.500 -0.065 0.000 2.096 343 R HA -0.102 4.239 4.340 0.001 0.000 0.235 343 R C 2.318 178.554 176.300 -0.108 0.000 1.127 343 R CA 0.954 57.014 56.100 -0.067 0.000 0.968 343 R CB -0.480 29.781 30.300 -0.064 0.000 0.861 343 R HN 0.050 nan 8.270 nan 0.000 0.440 344 L N 0.409 121.535 121.223 -0.161 0.000 2.046 344 L HA -0.069 4.271 4.340 0.001 0.000 0.208 344 L C 2.121 178.916 176.870 -0.124 0.000 1.077 344 L CA 1.971 56.663 54.840 -0.248 0.000 0.747 344 L CB -0.726 41.183 42.059 -0.251 0.000 0.896 344 L HN 0.157 nan 8.230 nan 0.000 0.432 345 A N -0.906 121.872 122.820 -0.070 0.000 1.877 345 A HA -0.214 4.107 4.320 0.001 0.000 0.216 345 A C 2.029 179.620 177.584 0.012 0.000 1.186 345 A CA 1.838 53.864 52.037 -0.019 0.000 0.620 345 A CB -0.864 18.122 19.000 -0.023 0.000 0.822 345 A HN 0.483 nan 8.150 nan 0.000 0.443 346 D N -0.704 119.697 120.400 0.003 0.000 2.144 346 D HA -0.101 4.540 4.640 0.001 0.000 0.199 346 D C 2.227 178.565 176.300 0.064 0.000 0.984 346 D CA 1.531 55.548 54.000 0.029 0.000 0.834 346 D CB -0.271 40.542 40.800 0.021 0.000 0.955 346 D HN 0.382 nan 8.370 nan 0.000 0.465 347 S N -0.586 115.150 115.700 0.060 0.000 2.402 347 S HA -0.089 4.381 4.470 0.001 0.000 0.229 347 S C 2.073 176.816 174.600 0.237 0.000 1.021 347 S CA 0.532 58.821 58.200 0.149 0.000 0.974 347 S CB -0.163 63.095 63.200 0.096 0.000 0.800 347 S HN 0.027 nan 8.310 nan 0.000 0.484 348 V N 2.126 122.175 119.914 0.224 0.000 2.287 348 V HA -0.159 3.962 4.120 0.001 0.000 0.248 348 V C 2.748 178.935 176.094 0.154 0.000 1.053 348 V CA 1.809 64.230 62.300 0.201 0.000 1.027 348 V CB -0.582 31.327 31.823 0.143 0.000 0.646 348 V HN 0.513 nan 8.190 nan 0.000 0.447 349 Q N -0.449 119.419 119.800 0.114 0.000 2.172 349 Q HA -0.165 4.176 4.340 0.001 0.000 0.200 349 Q C 2.325 178.381 176.000 0.094 0.000 0.964 349 Q CA 1.317 57.177 55.803 0.096 0.000 0.855 349 Q CB -0.437 28.338 28.738 0.063 0.000 0.918 349 Q HN 0.605 nan 8.270 nan 0.000 0.444 350 R N 0.697 121.259 120.500 0.103 0.000 2.081 350 R HA -0.120 4.220 4.340 0.001 0.000 0.235 350 R C 2.117 178.423 176.300 0.010 0.000 1.131 350 R CA 1.963 58.143 56.100 0.134 0.000 0.960 350 R CB 0.022 30.444 30.300 0.204 0.000 0.856 350 R HN 0.390 nan 8.270 nan 0.000 0.436 351 T N -3.311 111.172 114.554 -0.119 0.000 3.010 351 T HA 0.065 4.416 4.350 0.001 0.000 0.252 351 T C 1.232 175.645 174.700 -0.479 0.000 1.047 351 T CA 0.442 62.245 62.100 -0.495 0.000 1.140 351 T CB 0.073 68.599 68.868 -0.571 0.000 0.885 351 T HN 0.185 nan 8.240 nan 0.000 0.464 352 F N 1.258 121.151 119.950 -0.095 0.000 2.781 352 F HA 0.558 5.085 4.527 0.001 0.000 0.322 352 F C 1.562 177.403 175.800 0.069 0.000 1.108 352 F CA -1.148 56.864 58.000 0.020 0.000 1.179 352 F CB 0.636 39.652 39.000 0.027 0.000 1.072 352 F HN 0.335 nan 8.300 nan 0.000 0.545 353 G N 0.695 109.593 108.800 0.164 0.000 2.509 353 G HA2 0.216 4.177 3.960 0.001 0.000 0.269 353 G HA3 0.216 4.177 3.960 0.001 0.000 0.269 353 G C -1.568 173.397 174.900 0.108 0.000 1.416 353 G CA -0.745 44.428 45.100 0.122 0.000 1.052 353 G HN -0.113 nan 8.290 nan 0.000 0.542 354 P HA -0.013 nan 4.420 nan 0.000 0.217 354 P C 0.858 178.205 177.300 0.078 0.000 1.148 354 P CA 2.011 65.155 63.100 0.073 0.000 0.828 354 P CB 0.227 31.951 31.700 0.042 0.000 0.783 355 A N -0.865 122.004 122.820 0.081 0.000 2.701 355 A HA 0.513 4.833 4.320 0.001 0.000 0.297 355 A C 0.940 178.598 177.584 0.123 0.000 1.197 355 A CA -0.240 51.854 52.037 0.095 0.000 0.963 355 A CB -0.647 18.406 19.000 0.088 0.000 1.175 355 A HN 0.163 nan 8.150 nan 0.000 0.531 356 G N -0.202 108.653 108.800 0.092 0.000 2.365 356 G HA2 0.327 4.288 3.960 0.001 0.000 0.249 356 G HA3 0.327 4.288 3.960 0.001 0.000 0.249 356 G C 0.576 175.510 174.900 0.056 0.000 1.288 356 G CA -0.044 45.071 45.100 0.025 0.000 0.887 356 G HN 0.647 nan 8.290 nan 0.000 0.524 357 F N 0.030 120.024 119.950 0.072 0.000 2.367 357 F HA 0.148 4.676 4.527 0.001 0.000 0.298 357 F C 1.649 177.476 175.800 0.045 0.000 1.094 357 F CA -0.247 57.784 58.000 0.051 0.000 1.409 357 F CB -0.278 38.742 39.000 0.034 0.000 1.064 357 F HN 0.460 nan 8.300 nan 0.000 0.528 358 W N 1.523 122.455 121.300 -0.614 0.000 2.408 358 W HA 0.043 4.704 4.660 0.001 0.000 0.311 358 W C 2.601 178.929 176.519 -0.318 0.000 1.190 358 W CA 1.251 58.260 57.345 -0.559 0.000 1.321 358 W CB -1.234 27.508 29.460 -1.198 0.000 1.143 358 W HN 0.117 nan 8.180 nan 0.000 0.501 359 E N 0.511 120.564 120.200 -0.245 0.000 2.114 359 E HA -0.223 4.128 4.350 0.001 0.000 0.199 359 E C 2.068 178.766 176.600 0.164 0.000 1.008 359 E CA 2.471 58.916 56.400 0.076 0.000 0.810 359 E CB -0.458 29.325 29.700 0.139 0.000 0.739 359 E HN 0.022 nan 8.360 nan 0.000 0.456 360 S N 0.548 116.318 115.700 0.116 0.000 2.400 360 S HA -0.155 4.316 4.470 0.001 0.000 0.232 360 S C 1.269 175.928 174.600 0.098 0.000 1.025 360 S CA 1.196 59.462 58.200 0.110 0.000 0.993 360 S CB -0.367 62.895 63.200 0.103 0.000 0.808 360 S HN 0.395 nan 8.310 nan 0.000 0.478 361 D N 1.365 121.833 120.400 0.114 0.000 2.218 361 D HA -0.064 4.576 4.640 0.001 0.000 0.204 361 D C 1.220 177.530 176.300 0.017 0.000 0.976 361 D CA 0.821 54.843 54.000 0.035 0.000 0.853 361 D CB -0.274 40.522 40.800 -0.006 0.000 0.939 361 D HN 0.329 nan 8.370 nan 0.000 0.481 362 D N 0.007 120.480 120.400 0.121 0.000 2.323 362 D HA 0.012 4.653 4.640 0.001 0.000 0.209 362 D C 1.552 177.892 176.300 0.067 0.000 0.973 362 D CA 0.056 54.121 54.000 0.109 0.000 0.874 362 D CB -0.077 40.869 40.800 0.242 0.000 0.930 362 D HN 0.301 nan 8.370 nan 0.000 0.521 363 N N 0.993 119.737 118.700 0.074 0.000 2.018 363 N HA -0.159 4.582 4.740 0.001 0.000 0.196 363 N C 1.152 176.678 175.510 0.025 0.000 1.043 363 N CA 1.105 54.189 53.050 0.056 0.000 0.856 363 N CB 0.106 38.628 38.487 0.059 0.000 1.042 363 N HN 0.110 nan 8.380 nan 0.000 0.423 364 D N 0.572 120.983 120.400 0.017 0.000 2.182 364 D HA -0.112 4.529 4.640 0.001 0.000 0.201 364 D C 1.470 177.770 176.300 -0.000 0.000 0.986 364 D CA 0.861 54.866 54.000 0.008 0.000 0.847 364 D CB -0.455 40.347 40.800 0.004 0.000 0.942 364 D HN 0.266 nan 8.370 nan 0.000 0.467 365 N N 0.530 119.226 118.700 -0.007 0.000 2.058 365 N HA -0.105 4.636 4.740 0.001 0.000 0.191 365 N C 1.923 177.409 175.510 -0.040 0.000 1.037 365 N CA 0.939 53.976 53.050 -0.021 0.000 0.848 365 N CB -0.295 38.172 38.487 -0.032 0.000 1.021 365 N HN 0.215 nan 8.380 nan 0.000 0.422 366 M N 1.026 120.594 119.600 -0.054 0.000 2.099 366 M HA -0.050 4.431 4.480 0.001 0.000 0.262 366 M C 1.810 178.065 176.300 -0.074 0.000 1.067 366 M CA 1.345 56.586 55.300 -0.098 0.000 1.124 366 M CB -1.095 31.443 32.600 -0.103 0.000 1.353 366 M HN 0.217 nan 8.290 nan 0.000 0.410 367 E N 0.252 120.434 120.200 -0.031 0.000 2.072 367 E HA -0.130 4.220 4.350 0.001 0.000 0.190 367 E C 2.090 178.690 176.600 -0.000 0.000 0.982 367 E CA 1.884 58.277 56.400 -0.013 0.000 0.803 367 E CB -0.210 29.494 29.700 0.006 0.000 0.755 367 E HN 0.641 nan 8.360 nan 0.000 0.453 368 T N -0.854 113.705 114.554 0.008 0.000 2.942 368 T HA 0.095 4.446 4.350 0.001 0.000 0.265 368 T C 2.132 176.869 174.700 0.062 0.000 1.062 368 T CA 0.772 62.888 62.100 0.028 0.000 1.139 368 T CB -0.049 68.835 68.868 0.027 0.000 0.883 368 T HN 0.120 nan 8.240 nan 0.000 0.468 369 A N 1.559 124.414 122.820 0.058 0.000 1.972 369 A HA 0.025 4.345 4.320 0.001 0.000 0.219 369 A C 2.663 180.394 177.584 0.244 0.000 1.169 369 A CA 1.841 53.968 52.037 0.150 0.000 0.635 369 A CB -0.992 18.034 19.000 0.043 0.000 0.810 369 A HN 0.538 nan 8.150 nan 0.000 0.446 370 S N -0.353 115.386 115.700 0.065 0.000 2.345 370 S HA -0.163 4.308 4.470 0.001 0.000 0.219 370 S C 2.102 176.741 174.600 0.065 0.000 1.031 370 S CA 1.484 59.715 58.200 0.050 0.000 0.984 370 S CB -0.322 62.849 63.200 -0.047 0.000 0.874 370 S HN 0.720 nan 8.310 nan 0.000 0.451 371 Q N 1.063 120.880 119.800 0.029 0.000 2.224 371 Q HA 0.013 4.354 4.340 0.001 0.000 0.203 371 Q C 1.568 177.548 176.000 -0.033 0.000 0.970 371 Q CA 0.823 56.628 55.803 0.003 0.000 0.865 371 Q CB -0.189 28.552 28.738 0.005 0.000 0.922 371 Q HN 0.372 nan 8.270 nan 0.000 0.445 372 N N 0.201 118.877 118.700 -0.040 0.000 2.381 372 N HA -0.083 4.658 4.740 0.001 0.000 0.182 372 N C 1.668 176.899 175.510 -0.466 0.000 1.025 372 N CA 1.175 54.134 53.050 -0.152 0.000 0.888 372 N CB -0.351 38.135 38.487 -0.003 0.000 0.965 372 N HN 0.330 nan 8.380 nan 0.000 0.438 373 G N 0.550 109.035 108.800 -0.524 0.000 2.559 373 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 373 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 373 G C 1.534 176.314 174.900 -0.200 0.000 1.126 373 G CA 0.417 45.218 45.100 -0.498 0.000 0.778 373 G HN 0.319 nan 8.290 nan 0.000 0.543 374 K N -0.005 120.324 120.400 -0.118 0.000 2.314 374 K HA 0.089 4.410 4.320 0.001 0.000 0.198 374 K C 0.645 177.220 176.600 -0.042 0.000 1.045 374 K CA 0.131 56.387 56.287 -0.051 0.000 0.988 374 K CB 0.209 32.700 32.500 -0.014 0.000 0.783 374 K HN 0.173 nan 8.250 nan 0.000 0.484 375 K N 0.796 121.151 120.400 -0.075 0.000 2.350 375 K HA -0.045 4.275 4.320 0.001 0.000 0.279 375 K C 0.401 177.004 176.600 0.004 0.000 1.027 375 K CA -0.110 56.167 56.287 -0.016 0.000 0.969 375 K CB 0.415 32.899 32.500 -0.026 0.000 0.954 375 K HN -0.023 nan 8.250 nan 0.000 0.474 376 Y N 2.737 123.014 120.300 -0.039 0.000 2.069 376 Y HA -0.348 4.202 4.550 0.001 0.000 0.278 376 Y C 1.914 177.798 175.900 -0.026 0.000 1.175 376 Y CA 1.897 59.980 58.100 -0.027 0.000 1.134 376 Y CB 0.223 38.672 38.460 -0.017 0.000 0.965 376 Y HN 0.584 nan 8.280 nan 0.000 0.498 377 Q N -0.842 119.013 119.800 0.091 0.000 2.436 377 Q HA -0.052 4.289 4.340 0.001 0.000 0.209 377 Q C 1.914 177.878 176.000 -0.060 0.000 0.965 377 Q CA 1.209 57.017 55.803 0.008 0.000 0.910 377 Q CB 0.074 28.863 28.738 0.085 0.000 0.980 377 Q HN 0.408 nan 8.270 nan 0.000 0.491 378 S N -0.511 115.141 115.700 -0.079 0.000 2.523 378 S HA 0.154 4.625 4.470 0.001 0.000 0.217 378 S C 1.562 176.097 174.600 -0.108 0.000 0.996 378 S CA -0.325 57.835 58.200 -0.066 0.000 0.921 378 S CB 0.479 63.610 63.200 -0.115 0.000 0.829 378 S HN 0.282 nan 8.310 nan 0.000 0.495 379 R N 1.652 122.056 120.500 -0.159 0.000 2.083 379 R HA -0.088 4.253 4.340 0.001 0.000 0.237 379 R C 1.282 177.534 176.300 -0.080 0.000 1.137 379 R CA 1.670 57.690 56.100 -0.133 0.000 0.951 379 R CB -0.212 29.992 30.300 -0.159 0.000 0.851 379 R HN 0.192 nan 8.270 nan 0.000 0.434 380 D N 0.184 120.520 120.400 -0.107 0.000 2.325 380 D HA 0.070 4.711 4.640 0.001 0.000 0.225 380 D C -0.473 175.800 176.300 -0.045 0.000 1.096 380 D CA 0.038 53.992 54.000 -0.075 0.000 0.844 380 D CB 0.309 41.047 40.800 -0.103 0.000 0.925 380 D HN -0.030 nan 8.370 nan 0.000 0.513 381 S N 0.038 115.730 115.700 -0.014 0.000 2.614 381 S HA 0.201 4.672 4.470 0.001 0.000 0.265 381 S C -0.321 174.268 174.600 -0.018 0.000 1.303 381 S CA -0.566 57.634 58.200 0.000 0.000 1.000 381 S CB 0.862 64.094 63.200 0.053 0.000 0.935 381 S HN 0.150 nan 8.310 nan 0.000 0.551 382 D N 1.839 122.208 120.400 -0.052 0.000 2.233 382 D HA 0.317 4.958 4.640 0.001 0.000 0.240 382 D C -0.496 175.722 176.300 -0.137 0.000 1.074 382 D CA -0.255 53.689 54.000 -0.093 0.000 0.838 382 D CB 1.049 41.798 40.800 -0.085 0.000 1.124 382 D HN 0.293 nan 8.370 nan 0.000 0.475 383 L N 2.437 123.540 121.223 -0.200 0.000 2.319 383 L HA 0.289 4.629 4.340 0.001 0.000 0.280 383 L C 0.405 177.159 176.870 -0.193 0.000 1.099 383 L CA -0.535 54.163 54.840 -0.237 0.000 0.828 383 L CB 0.477 42.354 42.059 -0.304 0.000 1.150 383 L HN 0.146 nan 8.230 nan 0.000 0.442 384 L N 3.373 124.495 121.223 -0.169 0.000 2.326 384 L HA 0.318 4.659 4.340 0.001 0.000 0.278 384 L C 0.438 177.192 176.870 -0.192 0.000 1.092 384 L CA -0.089 54.658 54.840 -0.154 0.000 0.810 384 L CB 1.372 43.360 42.059 -0.118 0.000 1.153 384 L HN 0.750 nan 8.230 nan 0.000 0.439 385 S N -0.385 115.212 115.700 -0.172 0.000 2.472 385 S HA 0.128 4.599 4.470 0.001 0.000 0.191 385 S C 0.176 174.709 174.600 -0.112 0.000 1.244 385 S CA -0.802 57.276 58.200 -0.202 0.000 1.227 385 S CB -0.175 62.938 63.200 -0.146 0.000 1.381 385 S HN 0.768 nan 8.310 nan 0.000 0.394 386 N N 0.765 119.408 118.700 -0.095 0.000 2.205 386 N HA 0.099 4.840 4.740 0.001 0.000 0.201 386 N C 0.216 175.744 175.510 0.030 0.000 1.128 386 N CA -0.427 52.602 53.050 -0.035 0.000 0.867 386 N CB -0.202 38.253 38.487 -0.052 0.000 0.996 386 N HN 0.502 nan 8.380 nan 0.000 0.503 387 L N 1.792 122.999 121.223 -0.026 0.000 2.559 387 L HA 0.314 4.655 4.340 0.001 0.000 0.274 387 L C 1.271 178.152 176.870 0.018 0.000 1.205 387 L CA 1.528 56.347 54.840 -0.034 0.000 0.907 387 L CB -0.438 41.551 42.059 -0.117 0.000 1.153 387 L HN 0.559 nan 8.230 nan 0.000 0.490 388 G N 3.597 112.411 108.800 0.024 0.000 2.179 388 G HA2 -0.335 3.625 3.960 0.001 0.000 0.260 388 G HA3 -0.335 3.625 3.960 0.001 0.000 0.260 388 G C 0.235 175.177 174.900 0.070 0.000 0.977 388 G CA 0.180 45.299 45.100 0.031 0.000 0.641 388 G HN 0.760 nan 8.290 nan 0.000 0.533 389 F N 1.589 121.530 119.950 -0.015 0.000 2.529 389 F HA 0.441 4.969 4.527 0.001 0.000 0.365 389 F C 1.473 177.269 175.800 -0.007 0.000 1.102 389 F CA 1.265 59.263 58.000 -0.004 0.000 1.271 389 F CB 0.886 39.883 39.000 -0.004 0.000 1.120 389 F HN 1.087 nan 8.300 nan 0.000 0.579 390 G N 4.182 112.408 108.800 -0.956 0.000 2.195 390 G HA2 -0.231 3.730 3.960 0.001 0.000 0.224 390 G HA3 -0.231 3.730 3.960 0.001 0.000 0.224 390 G C 0.605 175.326 174.900 -0.297 0.000 0.990 390 G CA 0.255 44.983 45.100 -0.621 0.000 0.639 390 G HN 0.583 nan 8.290 nan 0.000 0.514 391 E N 0.569 120.648 120.200 -0.202 0.000 2.539 391 E HA 0.124 4.475 4.350 0.001 0.000 0.215 391 E C -0.242 176.319 176.600 -0.065 0.000 0.965 391 E CA -0.238 56.101 56.400 -0.102 0.000 1.019 391 E CB 0.687 30.355 29.700 -0.054 0.000 1.059 391 E HN 0.506 nan 8.360 nan 0.000 0.496 392 D N 1.961 122.320 120.400 -0.069 0.000 2.372 392 D HA 0.140 4.781 4.640 0.001 0.000 0.243 392 D C 0.567 176.865 176.300 -0.004 0.000 1.121 392 D CA 0.106 54.103 54.000 -0.005 0.000 0.898 392 D CB 1.861 42.686 40.800 0.041 0.000 1.202 392 D HN -0.113 nan 8.370 nan 0.000 0.428 393 V N -0.473 119.461 119.914 0.033 0.000 3.113 393 V HA 0.720 4.840 4.120 0.001 0.000 0.316 393 V C -1.245 174.907 176.094 0.096 0.000 1.125 393 V CA -0.852 61.472 62.300 0.041 0.000 1.026 393 V CB 2.035 33.873 31.823 0.024 0.000 1.080 393 V HN 0.483 nan 8.190 nan 0.000 0.444 394 Y N 0.247 120.497 120.300 -0.083 0.000 2.553 394 Y HA 0.695 5.245 4.550 0.001 0.000 0.347 394 Y C 0.735 176.542 175.900 -0.154 0.000 1.019 394 Y CA 0.047 58.056 58.100 -0.153 0.000 1.032 394 Y CB 2.075 40.360 38.460 -0.293 0.000 1.284 394 Y HN 1.696 nan 8.280 nan 0.000 0.466 395 G N 3.072 111.243 108.800 -1.048 0.000 2.160 395 G HA2 -0.319 3.642 3.960 0.001 0.000 0.251 395 G HA3 -0.319 3.642 3.960 0.001 0.000 0.251 395 G C -0.203 174.499 174.900 -0.330 0.000 1.008 395 G CA 0.326 45.020 45.100 -0.677 0.000 0.724 395 G HN 0.888 nan 8.290 nan 0.000 0.514 396 D N -0.567 119.684 120.400 -0.249 0.000 2.419 396 D HA 0.543 5.184 4.640 0.001 0.000 0.236 396 D C 1.669 177.866 176.300 -0.172 0.000 1.165 396 D CA 0.884 54.806 54.000 -0.130 0.000 0.882 396 D CB 0.473 41.259 40.800 -0.024 0.000 1.201 396 D HN 0.461 nan 8.370 nan 0.000 0.443 397 A N 2.144 124.884 122.820 -0.133 0.000 2.014 397 A HA 0.000 4.321 4.320 0.001 0.000 0.218 397 A C 1.804 179.258 177.584 -0.217 0.000 1.163 397 A CA 0.973 52.920 52.037 -0.151 0.000 0.652 397 A CB -0.030 18.910 19.000 -0.100 0.000 0.808 397 A HN 0.431 nan 8.150 nan 0.000 0.449 398 V N -2.363 117.382 119.914 -0.282 0.000 2.690 398 V HA 0.096 4.217 4.120 0.001 0.000 0.240 398 V C 0.114 175.736 176.094 -0.787 0.000 1.078 398 V CA 0.463 62.444 62.300 -0.531 0.000 1.102 398 V CB -0.440 30.973 31.823 -0.682 0.000 0.800 398 V HN 0.487 nan 8.190 nan 0.000 0.479 399 Y N 2.558 122.725 120.300 -0.221 0.000 2.369 399 Y HA 0.542 5.092 4.550 0.001 0.000 0.337 399 Y C -2.334 173.386 175.900 -0.300 0.000 0.961 399 Y CA -3.531 54.383 58.100 -0.311 0.000 1.186 399 Y CB 0.520 39.026 38.460 0.076 0.000 1.139 399 Y HN 0.152 nan 8.280 nan 0.000 0.494 400 P HA 0.451 nan 4.420 nan 0.000 0.276 400 P C 0.448 177.803 177.300 0.090 0.000 1.244 400 P CA 0.287 63.237 63.100 -0.250 0.000 0.801 400 P CB 1.721 33.183 31.700 -0.397 0.000 1.006 401 G N -0.317 108.538 108.800 0.091 0.000 2.548 401 G HA2 -0.121 3.840 3.960 0.001 0.000 0.208 401 G HA3 -0.121 3.840 3.960 0.001 0.000 0.208 401 G C -1.220 173.904 174.900 0.374 0.000 1.308 401 G CA -0.506 44.816 45.100 0.369 0.000 0.924 401 G HN 0.489 nan 8.290 nan 0.000 0.540 402 V N 0.497 120.662 119.914 0.418 0.000 2.385 402 V HA 0.534 4.654 4.120 0.001 0.000 0.269 402 V C 0.473 176.679 176.094 0.187 0.000 1.043 402 V CA -0.370 62.099 62.300 0.281 0.000 0.906 402 V CB 1.008 32.979 31.823 0.247 0.000 0.995 402 V HN 0.860 nan 8.190 nan 0.000 0.467 403 V N 4.213 124.208 119.914 0.135 0.000 2.540 403 V HA 0.733 4.853 4.120 0.001 0.000 0.302 403 V C 0.542 176.675 176.094 0.064 0.000 1.035 403 V CA -0.441 61.915 62.300 0.094 0.000 0.873 403 V CB 2.036 33.930 31.823 0.119 0.000 0.992 403 V HN 0.892 nan 8.190 nan 0.000 0.428 404 G N 2.730 111.555 108.800 0.041 0.000 2.370 404 G HA2 0.455 4.416 3.960 0.001 0.000 0.317 404 G HA3 0.455 4.416 3.960 0.001 0.000 0.317 404 G C -0.148 174.758 174.900 0.010 0.000 1.162 404 G CA -0.618 44.499 45.100 0.029 0.000 0.922 404 G HN 0.687 nan 8.290 nan 0.000 0.454 405 K N 1.907 122.318 120.400 0.018 0.000 3.006 405 K HA 0.252 4.573 4.320 0.001 0.000 0.262 405 K C 0.035 176.654 176.600 0.033 0.000 1.289 405 K CA -0.042 56.260 56.287 0.025 0.000 1.245 405 K CB -0.077 32.453 32.500 0.051 0.000 1.614 405 K HN 0.598 nan 8.250 nan 0.000 0.322 406 S N -2.300 113.410 115.700 0.016 0.000 2.552 406 S HA 0.391 4.862 4.470 0.001 0.000 0.272 406 S C 0.444 175.042 174.600 -0.003 0.000 1.150 406 S CA -0.734 57.478 58.200 0.020 0.000 0.849 406 S CB 1.528 64.733 63.200 0.009 0.000 1.113 406 S HN 0.130 nan 8.310 nan 0.000 0.458 407 A N 1.383 124.205 122.820 0.003 0.000 1.969 407 A HA 0.330 4.650 4.320 0.001 0.000 0.218 407 A C 0.774 178.348 177.584 -0.016 0.000 1.169 407 A CA 0.817 52.843 52.037 -0.018 0.000 0.635 407 A CB -0.607 18.395 19.000 0.003 0.000 0.810 407 A HN 0.806 nan 8.150 nan 0.000 0.445 408 I N -0.803 119.756 120.570 -0.020 0.000 2.389 408 I HA 0.603 4.774 4.170 0.001 0.000 0.288 408 I C 0.450 176.527 176.117 -0.067 0.000 0.999 408 I CA -0.167 61.113 61.300 -0.034 0.000 1.129 408 I CB 1.726 39.688 38.000 -0.062 0.000 1.288 408 I HN 0.278 nan 8.210 nan 0.000 0.444 409 G N 4.187 112.970 108.800 -0.027 0.000 2.427 409 G HA2 0.336 4.297 3.960 0.001 0.000 0.306 409 G HA3 0.336 4.297 3.960 0.001 0.000 0.306 409 G C -0.818 174.117 174.900 0.058 0.000 1.280 409 G CA -0.400 44.687 45.100 -0.022 0.000 0.837 409 G HN 0.530 nan 8.290 nan 0.000 0.482 410 E N -0.621 119.627 120.200 0.079 0.000 2.876 410 E HA 0.185 4.536 4.350 0.001 0.000 0.208 410 E C 1.450 178.196 176.600 0.242 0.000 0.981 410 E CA 0.138 56.636 56.400 0.164 0.000 1.174 410 E CB 0.875 30.526 29.700 -0.080 0.000 1.047 410 E HN 0.366 nan 8.360 nan 0.000 0.477 411 T N 0.100 114.766 114.554 0.185 0.000 2.653 411 T HA -0.208 4.143 4.350 0.001 0.000 0.268 411 T C 1.921 176.753 174.700 0.220 0.000 1.035 411 T CA 1.851 64.064 62.100 0.189 0.000 1.154 411 T CB -0.107 68.839 68.868 0.131 0.000 0.862 411 T HN 0.068 nan 8.240 nan 0.000 0.441 412 S N -0.031 115.791 115.700 0.204 0.000 2.428 412 S HA 0.012 4.483 4.470 0.001 0.000 0.230 412 S C 1.696 176.407 174.600 0.185 0.000 1.014 412 S CA 0.486 58.781 58.200 0.159 0.000 0.957 412 S CB -0.382 62.858 63.200 0.066 0.000 0.784 412 S HN 0.516 nan 8.310 nan 0.000 0.499 413 Y N 2.123 122.500 120.300 0.127 0.000 2.145 413 Y HA -0.081 4.469 4.550 0.001 0.000 0.286 413 Y C 2.563 178.640 175.900 0.296 0.000 1.145 413 Y CA 1.149 59.360 58.100 0.185 0.000 1.148 413 Y CB -0.307 38.265 38.460 0.187 0.000 0.981 413 Y HN 0.122 nan 8.280 nan 0.000 0.507 414 R N -0.720 120.026 120.500 0.410 0.000 2.091 414 R HA -0.144 4.197 4.340 0.001 0.000 0.238 414 R C 2.547 179.023 176.300 0.293 0.000 1.136 414 R CA 1.311 57.597 56.100 0.311 0.000 0.959 414 R CB -0.949 29.487 30.300 0.226 0.000 0.856 414 R HN 0.441 nan 8.270 nan 0.000 0.437 415 G N 0.046 109.011 108.800 0.274 0.000 2.430 415 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 415 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 415 G C 1.191 176.209 174.900 0.196 0.000 1.146 415 G CA -0.036 45.202 45.100 0.231 0.000 0.793 415 G HN 0.242 nan 8.290 nan 0.000 0.537 416 F N 0.527 120.521 119.950 0.075 0.000 2.084 416 F HA 0.011 4.538 4.527 0.001 0.000 0.296 416 F C 2.341 178.170 175.800 0.048 0.000 1.111 416 F CA 1.108 59.124 58.000 0.027 0.000 1.224 416 F CB -0.069 38.844 39.000 -0.146 0.000 0.991 416 F HN 0.141 nan 8.300 nan 0.000 0.471 417 Y N 0.308 120.880 120.300 0.453 0.000 2.373 417 Y HA -0.048 4.503 4.550 0.001 0.000 0.293 417 Y C 2.694 178.736 175.900 0.237 0.000 1.129 417 Y CA 1.306 59.612 58.100 0.344 0.000 1.226 417 Y CB -0.754 37.876 38.460 0.284 0.000 1.000 417 Y HN 0.022 nan 8.280 nan 0.000 0.549 418 R N 0.402 121.067 120.500 0.275 0.000 2.083 418 R HA -0.201 4.139 4.340 0.001 0.000 0.237 418 R C 2.292 178.625 176.300 0.054 0.000 1.137 418 R CA 1.470 57.655 56.100 0.141 0.000 0.951 418 R CB -0.449 29.914 30.300 0.104 0.000 0.851 418 R HN 0.325 nan 8.270 nan 0.000 0.434 419 A N 0.036 122.843 122.820 -0.020 0.000 1.902 419 A HA -0.218 4.103 4.320 0.001 0.000 0.217 419 A C 2.029 179.633 177.584 0.032 0.000 1.181 419 A CA 1.328 53.301 52.037 -0.105 0.000 0.623 419 A CB -0.896 17.837 19.000 -0.445 0.000 0.818 419 A HN 0.614 nan 8.150 nan 0.000 0.443 420 Y N 0.493 120.799 120.300 0.009 0.000 2.081 420 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 420 Y C 2.575 178.611 175.900 0.226 0.000 1.163 420 Y CA 2.686 60.938 58.100 0.253 0.000 1.135 420 Y CB -0.417 38.204 38.460 0.270 0.000 0.970 420 Y HN 0.407 nan 8.280 nan 0.000 0.498 421 Q N 0.597 120.549 119.800 0.254 0.000 2.124 421 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 421 Q C 2.188 178.187 176.000 -0.002 0.000 0.977 421 Q CA 1.869 57.739 55.803 0.111 0.000 0.850 421 Q CB -0.642 28.196 28.738 0.166 0.000 0.901 421 Q HN 0.547 nan 8.270 nan 0.000 0.429 422 A N -0.393 122.400 122.820 -0.046 0.000 1.969 422 A HA -0.181 4.140 4.320 0.001 0.000 0.218 422 A C 1.864 179.420 177.584 -0.047 0.000 1.169 422 A CA 1.451 53.393 52.037 -0.158 0.000 0.635 422 A CB -0.776 17.926 19.000 -0.497 0.000 0.810 422 A HN 0.513 nan 8.150 nan 0.000 0.445 423 H N -0.888 118.246 119.070 0.105 0.000 2.299 423 H HA -0.052 4.505 4.556 0.001 0.000 0.302 423 H C 2.351 177.599 175.328 -0.133 0.000 1.078 423 H CA 1.739 57.762 56.048 -0.042 0.000 1.323 423 H CB -0.556 29.093 29.762 -0.189 0.000 1.381 423 H HN 0.246 nan 8.280 nan 0.000 0.498 424 V N 1.341 121.212 119.914 -0.072 0.000 2.469 424 V HA -0.198 3.923 4.120 0.001 0.000 0.251 424 V C 2.190 178.385 176.094 0.169 0.000 1.064 424 V CA 2.118 64.389 62.300 -0.048 0.000 1.066 424 V CB -0.488 31.192 31.823 -0.239 0.000 0.667 424 V HN 0.502 nan 8.190 nan 0.000 0.461 425 S N -1.978 113.773 115.700 0.086 0.000 2.597 425 S HA 0.217 4.687 4.470 0.001 0.000 0.224 425 S C 0.563 175.211 174.600 0.080 0.000 0.955 425 S CA -0.283 57.981 58.200 0.106 0.000 0.933 425 S CB 0.232 63.472 63.200 0.066 0.000 0.788 425 S HN 0.377 nan 8.310 nan 0.000 0.488 426 S N 0.501 116.240 115.700 0.066 0.000 2.607 426 S HA 0.546 5.016 4.470 0.001 0.000 0.303 426 S C 0.481 175.104 174.600 0.038 0.000 1.086 426 S CA -0.790 57.441 58.200 0.051 0.000 0.995 426 S CB 1.945 65.173 63.200 0.048 0.000 1.084 426 S HN 0.286 nan 8.310 nan 0.000 0.507 427 S N 1.386 117.108 115.700 0.036 0.000 2.503 427 S HA 0.169 4.640 4.470 0.001 0.000 0.215 427 S C 0.302 174.895 174.600 -0.012 0.000 1.003 427 S CA -0.038 58.172 58.200 0.018 0.000 0.910 427 S CB -0.235 62.986 63.200 0.034 0.000 0.790 427 S HN 0.843 nan 8.310 nan 0.000 0.514 428 N N -1.800 116.899 118.700 -0.001 0.000 3.308 428 N HA 0.216 4.956 4.740 0.001 0.000 0.276 428 N C -0.447 175.087 175.510 0.041 0.000 1.533 428 N CA -0.922 52.128 53.050 0.001 0.000 0.878 428 N CB -0.312 38.218 38.487 0.071 0.000 1.566 428 N HN -0.004 nan 8.380 nan 0.000 0.546 429 W N -0.383 120.982 121.300 0.108 0.000 2.402 429 W HA 0.138 4.799 4.660 0.001 0.000 0.286 429 W C 2.286 178.923 176.519 0.197 0.000 1.221 429 W CA 1.826 59.267 57.345 0.159 0.000 1.257 429 W CB -0.205 29.312 29.460 0.095 0.000 1.120 429 W HN 0.783 nan 8.180 nan 0.000 0.551 430 A N 0.382 123.414 122.820 0.352 0.000 1.902 430 A HA -0.243 4.078 4.320 0.001 0.000 0.217 430 A C 1.745 179.466 177.584 0.229 0.000 1.181 430 A CA 1.886 54.076 52.037 0.255 0.000 0.623 430 A CB -0.711 18.383 19.000 0.158 0.000 0.818 430 A HN 0.383 nan 8.150 nan 0.000 0.443 431 E N -1.532 118.779 120.200 0.185 0.000 2.106 431 E HA -0.139 4.212 4.350 0.001 0.000 0.192 431 E C 1.751 178.437 176.600 0.143 0.000 0.984 431 E CA 1.082 57.572 56.400 0.151 0.000 0.806 431 E CB -0.254 29.505 29.700 0.097 0.000 0.750 431 E HN 0.727 nan 8.360 nan 0.000 0.458 432 F N 2.468 122.420 119.950 0.003 0.000 2.134 432 F HA -0.182 4.346 4.527 0.001 0.000 0.299 432 F C 2.136 177.936 175.800 0.001 0.000 1.097 432 F CA 1.300 59.237 58.000 -0.105 0.000 1.264 432 F CB 0.187 39.032 39.000 -0.258 0.000 1.001 432 F HN -0.131 nan 8.300 nan 0.000 0.479 433 E N -0.596 119.804 120.200 0.333 0.000 2.110 433 E HA -0.261 4.089 4.350 0.001 0.000 0.193 433 E C 2.222 178.853 176.600 0.053 0.000 0.988 433 E CA 1.357 57.887 56.400 0.216 0.000 0.804 433 E CB -0.870 29.018 29.700 0.315 0.000 0.745 433 E HN 0.648 nan 8.360 nan 0.000 0.458 434 H N 0.170 119.234 119.070 -0.009 0.000 2.357 434 H HA 0.045 4.602 4.556 0.001 0.000 0.301 434 H C 1.669 176.929 175.328 -0.113 0.000 1.082 434 H CA 1.270 57.294 56.048 -0.039 0.000 1.342 434 H CB 0.311 30.067 29.762 -0.010 0.000 1.389 434 H HN 0.104 nan 8.280 nan 0.000 0.511 435 A N -0.075 122.608 122.820 -0.228 0.000 2.209 435 A HA -0.009 4.312 4.320 0.001 0.000 0.212 435 A C 1.779 179.110 177.584 -0.422 0.000 1.158 435 A CA 1.064 52.899 52.037 -0.337 0.000 0.742 435 A CB -0.036 18.792 19.000 -0.287 0.000 0.790 435 A HN 0.357 nan 8.150 nan 0.000 0.472 436 S N -0.486 114.932 115.700 -0.469 0.000 2.663 436 S HA 0.055 4.526 4.470 0.001 0.000 0.243 436 S C 1.552 176.052 174.600 -0.167 0.000 1.009 436 S CA 0.340 58.283 58.200 -0.429 0.000 0.988 436 S CB 0.271 62.984 63.200 -0.811 0.000 0.896 436 S HN 0.772 nan 8.310 nan 0.000 0.502 437 S N 1.709 117.306 115.700 -0.172 0.000 2.423 437 S HA -0.102 4.369 4.470 0.001 0.000 0.231 437 S C 1.505 176.026 174.600 -0.133 0.000 1.014 437 S CA 1.282 59.427 58.200 -0.092 0.000 0.965 437 S CB -0.791 62.344 63.200 -0.108 0.000 0.785 437 S HN 0.558 nan 8.310 nan 0.000 0.495 438 T N -1.156 113.271 114.554 -0.211 0.000 3.275 438 T HA 0.259 4.609 4.350 0.001 0.000 0.265 438 T C 1.183 175.629 174.700 -0.422 0.000 0.978 438 T CA -0.598 61.285 62.100 -0.361 0.000 0.923 438 T CB -0.714 67.983 68.868 -0.285 0.000 1.126 438 T HN 0.687 nan 8.240 nan 0.000 0.538 439 W N 2.687 123.741 121.300 -0.410 0.000 2.358 439 W HA -0.229 4.431 4.660 0.001 0.000 0.303 439 W C 1.314 177.659 176.519 -0.291 0.000 1.208 439 W CA 1.648 58.801 57.345 -0.320 0.000 1.274 439 W CB -1.350 27.936 29.460 -0.289 0.000 1.138 439 W HN 0.713 nan 8.180 nan 0.000 0.515 440 H N -0.421 117.708 119.070 -1.569 0.000 2.436 440 H HA 0.122 4.679 4.556 0.001 0.000 0.294 440 H C 1.948 176.839 175.328 -0.728 0.000 1.048 440 H CA 1.896 57.038 56.048 -1.509 0.000 1.353 440 H CB -1.081 27.217 29.762 -2.440 0.000 1.414 440 H HN -0.117 nan 8.280 nan 0.000 0.536 441 T N 0.648 114.723 114.554 -0.799 0.000 2.708 441 T HA -0.226 4.124 4.350 0.001 0.000 0.266 441 T C 1.777 176.346 174.700 -0.219 0.000 1.037 441 T CA 1.738 63.603 62.100 -0.392 0.000 1.146 441 T CB -0.210 68.407 68.868 -0.419 0.000 0.865 441 T HN 0.648 nan 8.240 nan 0.000 0.435 442 E N 0.649 120.720 120.200 -0.216 0.000 2.110 442 E HA -0.107 4.243 4.350 0.001 0.000 0.193 442 E C 2.059 178.681 176.600 0.036 0.000 0.988 442 E CA 0.894 57.249 56.400 -0.075 0.000 0.804 442 E CB -0.223 29.430 29.700 -0.078 0.000 0.745 442 E HN 0.454 nan 8.360 nan 0.000 0.458 443 L N 0.386 121.619 121.223 0.016 0.000 2.291 443 L HA -0.046 4.295 4.340 0.001 0.000 0.214 443 L C 2.277 179.240 176.870 0.156 0.000 1.120 443 L CA 1.449 56.373 54.840 0.140 0.000 0.799 443 L CB -0.135 41.997 42.059 0.122 0.000 0.925 443 L HN 0.302 nan 8.230 nan 0.000 0.446 444 T N -5.475 109.091 114.554 0.020 0.000 3.085 444 T HA 0.092 4.443 4.350 0.001 0.000 0.264 444 T C 1.470 176.113 174.700 -0.094 0.000 1.019 444 T CA -0.450 61.624 62.100 -0.044 0.000 0.910 444 T CB 0.245 69.093 68.868 -0.033 0.000 1.059 444 T HN 0.036 nan 8.240 nan 0.000 0.542 445 K N 1.395 121.784 120.400 -0.019 0.000 2.128 445 K HA -0.208 4.112 4.320 0.001 0.000 0.220 445 K C 1.209 177.764 176.600 -0.076 0.000 1.049 445 K CA 2.251 58.537 56.287 -0.001 0.000 0.948 445 K CB -0.559 32.048 32.500 0.179 0.000 0.742 445 K HN 0.345 nan 8.250 nan 0.000 0.465 446 T N 0.723 115.142 114.554 -0.225 0.000 3.186 446 T HA 0.082 4.433 4.350 0.001 0.000 0.257 446 T C 0.006 174.570 174.700 -0.228 0.000 1.029 446 T CA -0.023 61.946 62.100 -0.218 0.000 0.916 446 T CB 0.455 69.168 68.868 -0.258 0.000 1.041 446 T HN 0.238 nan 8.240 nan 0.000 0.562 447 T N 0.000 114.429 114.554 -0.208 0.000 3.816 447 T HA 0.000 4.351 4.350 0.001 0.000 0.228 447 T CA 0.000 62.013 62.100 -0.146 0.000 1.349 447 T CB 0.000 68.788 68.868 -0.134 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658