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 1o7p_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 0.000 175.930 176.300 -0.616 0.000 1.140 1 M CA 0.000 55.036 55.300 -0.440 0.000 0.988 1 M CB 0.000 32.275 32.600 -0.542 0.000 1.302 2 N N 3.975 122.440 118.700 -0.392 0.000 2.448 2 N HA 0.168 4.908 4.740 0.000 0.000 0.250 2 N C -0.450 174.899 175.510 -0.269 0.000 1.136 2 N CA 0.264 53.149 53.050 -0.276 0.000 0.953 2 N CB 0.030 38.438 38.487 -0.131 0.000 1.251 2 N HN 0.689 nan 8.380 nan 0.000 0.502 3 Y N 2.069 122.285 120.300 -0.139 0.000 2.616 3 Y HA 0.012 4.563 4.550 0.000 0.000 0.296 3 Y C 1.668 177.547 175.900 -0.036 0.000 1.154 3 Y CA 0.341 58.367 58.100 -0.124 0.000 1.325 3 Y CB -0.140 38.146 38.460 -0.291 0.000 1.007 3 Y HN 0.537 nan 8.280 nan 0.000 0.542 4 N N -0.001 118.749 118.700 0.084 0.000 2.216 4 N HA -0.138 4.602 4.740 0.000 0.000 0.183 4 N C 1.190 176.719 175.510 0.031 0.000 1.017 4 N CA 1.252 54.339 53.050 0.061 0.000 0.861 4 N CB 0.001 38.513 38.487 0.041 0.000 0.986 4 N HN 0.286 nan 8.380 nan 0.000 0.428 5 N N 0.177 118.878 118.700 0.002 0.000 2.407 5 N HA -0.008 4.732 4.740 0.000 0.000 0.182 5 N C 0.039 175.539 175.510 -0.016 0.000 1.079 5 N CA 0.231 53.275 53.050 -0.010 0.000 0.882 5 N CB 0.150 38.623 38.487 -0.024 0.000 1.106 5 N HN 0.041 nan 8.380 nan 0.000 0.461 6 K N 1.924 122.304 120.400 -0.032 0.000 2.436 6 K HA 0.141 4.461 4.320 0.000 0.000 0.282 6 K C -0.350 176.256 176.600 0.010 0.000 1.044 6 K CA 0.153 56.420 56.287 -0.033 0.000 1.028 6 K CB -0.029 32.423 32.500 -0.080 0.000 0.919 6 K HN 0.036 nan 8.250 nan 0.000 0.474 7 I N 7.672 128.244 120.570 0.003 0.000 2.311 7 I HA -0.006 4.165 4.170 0.000 0.000 0.297 7 I C 0.821 176.954 176.117 0.028 0.000 1.131 7 I CA -0.012 61.297 61.300 0.016 0.000 1.289 7 I CB 0.189 38.188 38.000 -0.003 0.000 1.446 7 I HN 0.632 nan 8.210 nan 0.000 0.524 8 L N 5.857 127.123 121.223 0.072 0.000 2.270 8 L HA 0.131 4.471 4.340 0.000 0.000 0.210 8 L C 0.317 177.228 176.870 0.067 0.000 1.104 8 L CA 0.653 55.551 54.840 0.097 0.000 0.804 8 L CB 0.148 42.332 42.059 0.209 0.000 0.937 8 L HN 0.312 nan 8.230 nan 0.000 0.450 9 V N -0.285 119.679 119.914 0.083 0.000 2.525 9 V HA 0.235 4.356 4.120 0.000 0.000 0.299 9 V C 0.098 176.207 176.094 0.025 0.000 1.034 9 V CA -0.848 61.486 62.300 0.057 0.000 0.863 9 V CB 1.797 33.722 31.823 0.170 0.000 0.999 9 V HN 0.238 nan 8.190 nan 0.000 0.423 10 S N 2.929 118.616 115.700 -0.021 0.000 2.608 10 S HA 0.346 4.816 4.470 0.000 0.000 0.261 10 S C 0.109 174.684 174.600 -0.042 0.000 1.314 10 S CA -0.464 57.712 58.200 -0.040 0.000 0.992 10 S CB 0.770 63.929 63.200 -0.070 0.000 0.935 10 S HN 0.845 nan 8.310 nan 0.000 0.564 11 E N 0.070 120.238 120.200 -0.053 0.000 2.502 11 E HA 0.077 4.428 4.350 0.000 0.000 0.261 11 E C -0.064 176.477 176.600 -0.099 0.000 0.974 11 E CA 0.695 57.062 56.400 -0.054 0.000 0.936 11 E CB -0.091 29.582 29.700 -0.044 0.000 0.926 11 E HN 0.784 nan 8.360 nan 0.000 0.459 12 S N 2.141 117.803 115.700 -0.063 0.000 3.084 12 S HA -0.220 4.250 4.470 0.000 0.000 0.277 12 S C 0.856 175.404 174.600 -0.087 0.000 1.295 12 S CA 0.783 58.934 58.200 -0.081 0.000 1.170 12 S CB -1.934 61.119 63.200 -0.245 0.000 1.412 12 S HN 1.311 nan 8.310 nan 0.000 0.669 13 G N 0.338 109.118 108.800 -0.033 0.000 2.249 13 G HA2 -0.333 3.627 3.960 0.000 0.000 0.273 13 G HA3 -0.333 3.627 3.960 0.000 0.000 0.273 13 G C 0.457 175.333 174.900 -0.039 0.000 1.036 13 G CA 0.545 45.670 45.100 0.042 0.000 0.824 13 G HN 0.663 nan 8.290 nan 0.000 0.504 14 L N -0.196 120.928 121.223 -0.165 0.000 2.291 14 L HA 0.197 4.537 4.340 0.000 0.000 0.214 14 L C 1.585 178.360 176.870 -0.158 0.000 1.120 14 L CA 1.377 56.078 54.840 -0.231 0.000 0.799 14 L CB -0.236 41.623 42.059 -0.333 0.000 0.925 14 L HN 0.717 nan 8.230 nan 0.000 0.446 15 S N -1.666 113.953 115.700 -0.135 0.000 2.565 15 S HA 0.638 5.109 4.470 0.000 0.000 0.269 15 S C -1.193 173.303 174.600 -0.174 0.000 1.153 15 S CA -1.017 57.091 58.200 -0.153 0.000 0.835 15 S CB 2.396 65.517 63.200 -0.132 0.000 1.122 15 S HN 0.006 nan 8.310 nan 0.000 0.462 16 Q N 0.841 120.494 119.800 -0.245 0.000 2.397 16 Q HA 0.576 4.916 4.340 0.000 0.000 0.275 16 Q C -1.316 174.552 176.000 -0.221 0.000 1.090 16 Q CA -0.941 54.692 55.803 -0.283 0.000 0.809 16 Q CB 1.426 29.818 28.738 -0.576 0.000 1.362 16 Q HN 0.504 nan 8.270 nan 0.000 0.431 17 K N 1.304 121.620 120.400 -0.140 0.000 2.412 17 K HA 0.006 4.326 4.320 0.000 0.000 0.281 17 K C 0.533 177.081 176.600 -0.087 0.000 1.027 17 K CA 0.240 56.477 56.287 -0.083 0.000 0.989 17 K CB 0.235 32.714 32.500 -0.036 0.000 0.935 17 K HN 0.791 nan 8.250 nan 0.000 0.475 18 H N 2.088 121.060 119.070 -0.163 0.000 2.422 18 H HA -0.160 4.396 4.556 0.000 0.000 0.298 18 H C 1.720 176.968 175.328 -0.133 0.000 1.098 18 H CA 1.337 57.284 56.048 -0.169 0.000 1.315 18 H CB 0.336 30.038 29.762 -0.099 0.000 1.382 18 H HN 0.462 nan 8.280 nan 0.000 0.523 19 L N 0.642 121.883 121.223 0.031 0.000 2.261 19 L HA -0.139 4.201 4.340 0.000 0.000 0.216 19 L C 2.156 179.064 176.870 0.063 0.000 1.114 19 L CA 1.560 56.411 54.840 0.018 0.000 0.777 19 L CB -1.008 41.059 42.059 0.012 0.000 0.910 19 L HN 0.416 nan 8.230 nan 0.000 0.440 20 I N -3.116 117.462 120.570 0.013 0.000 2.567 20 I HA -0.190 3.980 4.170 0.000 0.000 0.257 20 I C 1.849 178.039 176.117 0.121 0.000 1.184 20 I CA 1.310 62.646 61.300 0.060 0.000 1.451 20 I CB -0.874 37.105 38.000 -0.035 0.000 1.089 20 I HN 0.226 nan 8.210 nan 0.000 0.441 21 H N 1.025 120.145 119.070 0.083 0.000 2.548 21 H HA 0.325 4.881 4.556 0.000 0.000 0.265 21 H C 1.971 177.339 175.328 0.067 0.000 0.969 21 H CA 0.591 56.672 56.048 0.055 0.000 1.155 21 H CB 0.681 30.488 29.762 0.075 0.000 1.394 21 H HN 0.552 nan 8.280 nan 0.000 0.570 22 G N -1.112 107.795 108.800 0.178 0.000 2.989 22 G HA2 -0.070 3.890 3.960 0.000 0.000 0.221 22 G HA3 -0.070 3.890 3.960 0.000 0.000 0.221 22 G C 0.078 175.047 174.900 0.115 0.000 1.050 22 G CA -0.168 44.998 45.100 0.110 0.000 0.913 22 G HN 0.147 nan 8.290 nan 0.000 0.587 23 D N 1.229 121.722 120.400 0.155 0.000 2.339 23 D HA 0.115 4.755 4.640 0.000 0.000 0.256 23 D C 0.807 177.242 176.300 0.224 0.000 1.214 23 D CA -0.167 53.933 54.000 0.166 0.000 0.877 23 D CB 1.123 42.029 40.800 0.177 0.000 1.111 23 D HN 0.079 nan 8.370 nan 0.000 0.478 24 E N 3.261 123.565 120.200 0.173 0.000 2.152 24 E HA -0.136 4.214 4.350 0.000 0.000 0.192 24 E C 1.396 178.158 176.600 0.270 0.000 0.983 24 E CA 0.748 57.265 56.400 0.195 0.000 0.818 24 E CB 0.221 29.979 29.700 0.097 0.000 0.758 24 E HN 0.684 nan 8.360 nan 0.000 0.467 25 E N 0.699 121.042 120.200 0.238 0.000 2.110 25 E HA -0.172 4.179 4.350 0.000 0.000 0.193 25 E C 2.120 178.935 176.600 0.358 0.000 0.988 25 E CA 0.577 57.139 56.400 0.270 0.000 0.804 25 E CB -0.112 29.727 29.700 0.232 0.000 0.745 25 E HN 0.048 nan 8.360 nan 0.000 0.458 26 L N 0.576 122.034 121.223 0.393 0.000 2.046 26 L HA -0.132 4.208 4.340 0.000 0.000 0.208 26 L C 2.071 179.149 176.870 0.346 0.000 1.077 26 L CA 1.481 56.550 54.840 0.381 0.000 0.747 26 L CB -0.602 41.716 42.059 0.432 0.000 0.896 26 L HN 0.064 nan 8.230 nan 0.000 0.432 27 F N -0.013 120.094 119.950 0.262 0.000 2.091 27 F HA -0.305 4.222 4.527 0.000 0.000 0.299 27 F C 2.464 178.388 175.800 0.206 0.000 1.103 27 F CA 1.946 60.112 58.000 0.276 0.000 1.228 27 F CB -0.214 38.930 39.000 0.240 0.000 0.984 27 F HN 0.190 nan 8.300 nan 0.000 0.477 28 Q N -0.619 119.390 119.800 0.347 0.000 2.096 28 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 28 Q C 2.136 178.177 176.000 0.068 0.000 0.982 28 Q CA 2.108 58.027 55.803 0.193 0.000 0.850 28 Q CB -1.009 27.860 28.738 0.218 0.000 0.901 28 Q HN 0.628 nan 8.270 nan 0.000 0.422 29 H N 0.816 119.855 119.070 -0.053 0.000 2.428 29 H HA -0.010 4.547 4.556 0.000 0.000 0.296 29 H C 1.598 176.802 175.328 -0.207 0.000 1.062 29 H CA 1.436 57.349 56.048 -0.225 0.000 1.350 29 H CB 0.307 29.678 29.762 -0.652 0.000 1.403 29 H HN 0.290 nan 8.280 nan 0.000 0.533 30 E N 0.024 120.150 120.200 -0.123 0.000 2.150 30 E HA -0.117 4.233 4.350 0.000 0.000 0.193 30 E C 2.169 178.716 176.600 -0.089 0.000 0.985 30 E CA 0.855 57.196 56.400 -0.098 0.000 0.814 30 E CB 0.043 29.848 29.700 0.176 0.000 0.752 30 E HN 0.492 nan 8.360 nan 0.000 0.466 31 L N 0.992 122.140 121.223 -0.126 0.000 2.042 31 L HA -0.242 4.098 4.340 0.000 0.000 0.210 31 L C 2.614 179.420 176.870 -0.106 0.000 1.076 31 L CA 1.406 56.193 54.840 -0.089 0.000 0.749 31 L CB -0.396 41.573 42.059 -0.151 0.000 0.893 31 L HN 0.072 nan 8.230 nan 0.000 0.432 32 K N -0.077 120.208 120.400 -0.192 0.000 2.021 32 K HA -0.135 4.185 4.320 0.000 0.000 0.205 32 K C 2.093 178.518 176.600 -0.293 0.000 1.047 32 K CA 1.804 57.955 56.287 -0.227 0.000 0.943 32 K CB 0.016 32.367 32.500 -0.249 0.000 0.725 32 K HN 0.349 nan 8.250 nan 0.000 0.439 33 T N -1.390 112.914 114.554 -0.417 0.000 3.051 33 T HA 0.116 4.466 4.350 0.000 0.000 0.255 33 T C 1.747 176.177 174.700 -0.450 0.000 1.085 33 T CA 0.072 61.915 62.100 -0.429 0.000 1.109 33 T CB 0.155 68.703 68.868 -0.533 0.000 0.921 33 T HN 0.025 nan 8.240 nan 0.000 0.488 34 I N -0.322 119.982 120.570 -0.443 0.000 2.962 34 I HA 0.303 4.473 4.170 0.000 0.000 0.246 34 I C 1.974 177.697 176.117 -0.657 0.000 1.091 34 I CA 0.392 61.324 61.300 -0.613 0.000 1.469 34 I CB -1.153 36.427 38.000 -0.700 0.000 1.324 34 I HN 0.152 nan 8.210 nan 0.000 0.461 35 F N 1.679 121.433 119.950 -0.327 0.000 2.259 35 F HA 0.050 4.578 4.527 0.000 0.000 0.298 35 F C 2.479 178.198 175.800 -0.135 0.000 1.088 35 F CA 1.055 58.893 58.000 -0.269 0.000 1.358 35 F CB -0.531 38.286 39.000 -0.305 0.000 1.040 35 F HN 0.025 nan 8.300 nan 0.000 0.505 36 A N -0.349 122.478 122.820 0.012 0.000 2.208 36 A HA 0.022 4.342 4.320 0.000 0.000 0.209 36 A C 2.142 179.706 177.584 -0.033 0.000 1.161 36 A CA 0.586 52.656 52.037 0.054 0.000 0.782 36 A CB -0.475 18.482 19.000 -0.072 0.000 0.816 36 A HN 0.357 nan 8.150 nan 0.000 0.477 37 R N -0.889 119.500 120.500 -0.186 0.000 2.250 37 R HA 0.128 4.468 4.340 0.000 0.000 0.194 37 R C -0.116 176.086 176.300 -0.162 0.000 0.927 37 R CA 0.040 55.992 56.100 -0.247 0.000 1.052 37 R CB 0.139 30.116 30.300 -0.538 0.000 1.055 37 R HN 0.422 nan 8.270 nan 0.000 0.537 38 N N -0.595 117.963 118.700 -0.235 0.000 2.563 38 N HA 0.104 4.844 4.740 0.000 0.000 0.288 38 N C -1.295 174.039 175.510 -0.294 0.000 1.246 38 N CA -0.393 52.575 53.050 -0.136 0.000 0.946 38 N CB 0.474 38.944 38.487 -0.027 0.000 1.213 38 N HN -0.001 nan 8.380 nan 0.000 0.578 39 W N 1.053 122.114 121.300 -0.397 0.000 2.316 39 W HA 0.452 5.112 4.660 0.000 0.000 0.311 39 W C -0.143 176.365 176.519 -0.019 0.000 1.217 39 W CA -0.374 56.756 57.345 -0.359 0.000 1.199 39 W CB 0.451 29.465 29.460 -0.744 0.000 1.202 39 W HN 0.070 nan 8.180 nan 0.000 0.528 40 L N 4.265 125.673 121.223 0.309 0.000 2.386 40 L HA 0.432 4.772 4.340 0.000 0.000 0.271 40 L C -0.441 176.576 176.870 0.245 0.000 0.993 40 L CA -1.340 53.649 54.840 0.249 0.000 0.819 40 L CB 1.308 43.391 42.059 0.041 0.000 1.294 40 L HN 0.209 nan 8.230 nan 0.000 0.414 41 F N 2.441 122.398 119.950 0.012 0.000 2.538 41 F HA 0.222 4.749 4.527 0.000 0.000 0.371 41 F C 0.450 176.117 175.800 -0.222 0.000 1.087 41 F CA 0.154 57.931 58.000 -0.372 0.000 1.250 41 F CB 0.570 39.411 39.000 -0.264 0.000 1.110 41 F HN 0.351 nan 8.300 nan 0.000 0.570 42 L N 2.788 123.266 121.223 -1.242 0.000 2.453 42 L HA 0.283 4.623 4.340 0.000 0.000 0.190 42 L C 0.762 177.078 176.870 -0.924 0.000 1.093 42 L CA 0.538 54.899 54.840 -0.798 0.000 0.834 42 L CB -0.066 41.716 42.059 -0.462 0.000 1.090 42 L HN 0.698 nan 8.230 nan 0.000 0.489 43 T N -2.873 110.960 114.554 -1.201 0.000 2.661 43 T HA 0.248 4.598 4.350 0.000 0.000 0.303 43 T C -2.029 172.464 174.700 -0.345 0.000 1.658 43 T CA -0.526 61.232 62.100 -0.570 0.000 0.974 43 T CB 1.161 69.892 68.868 -0.227 0.000 1.857 43 T HN 0.173 nan 8.240 nan 0.000 0.475 44 H N 0.653 119.565 119.070 -0.263 0.000 2.690 44 H HA 0.375 4.932 4.556 0.000 0.000 0.368 44 H C 0.214 175.408 175.328 -0.224 0.000 1.150 44 H CA -0.412 55.448 56.048 -0.314 0.000 1.174 44 H CB 2.295 31.748 29.762 -0.515 0.000 1.684 44 H HN 0.682 nan 8.280 nan 0.000 0.538 45 D N 1.743 121.897 120.400 -0.410 0.000 2.172 45 D HA -0.201 4.439 4.640 0.000 0.000 0.196 45 D C 1.904 178.207 176.300 0.005 0.000 0.999 45 D CA 2.093 55.987 54.000 -0.176 0.000 0.856 45 D CB -0.088 40.574 40.800 -0.230 0.000 0.934 45 D HN 0.619 nan 8.370 nan 0.000 0.453 46 S N -0.437 115.393 115.700 0.217 0.000 2.469 46 S HA -0.113 4.357 4.470 0.000 0.000 0.238 46 S C 1.720 176.323 174.600 0.005 0.000 0.998 46 S CA 0.494 58.739 58.200 0.075 0.000 0.957 46 S CB -0.039 63.138 63.200 -0.038 0.000 0.764 46 S HN 0.082 nan 8.310 nan 0.000 0.514 47 L N 1.028 122.257 121.223 0.009 0.000 2.463 47 L HA 0.490 4.830 4.340 0.000 0.000 0.219 47 L C 0.965 177.828 176.870 -0.012 0.000 1.088 47 L CA 0.619 55.457 54.840 -0.003 0.000 0.849 47 L CB -0.263 41.804 42.059 0.015 0.000 1.012 47 L HN 0.621 nan 8.230 nan 0.000 0.468 48 I N -4.235 116.328 120.570 -0.012 0.000 2.953 48 I HA 0.313 4.483 4.170 0.000 0.000 0.325 48 I C -1.908 174.207 176.117 -0.004 0.000 1.421 48 I CA -1.183 60.114 61.300 -0.005 0.000 0.845 48 I CB 1.114 39.120 38.000 0.011 0.000 2.186 48 I HN -0.170 nan 8.210 nan 0.000 0.604 49 P HA 0.091 nan 4.420 nan 0.000 0.222 49 P C 0.742 178.042 177.300 0.000 0.000 1.153 49 P CA 0.936 64.032 63.100 -0.007 0.000 0.798 49 P CB 0.447 32.143 31.700 -0.008 0.000 0.796 50 A N 0.301 123.125 122.820 0.007 0.000 2.337 50 A HA 0.651 4.971 4.320 0.000 0.000 0.331 50 A C -2.692 174.908 177.584 0.026 0.000 1.137 50 A CA -2.300 49.744 52.037 0.012 0.000 0.807 50 A CB 0.036 19.041 19.000 0.008 0.000 1.250 50 A HN -0.121 nan 8.150 nan 0.000 0.468 51 P HA 0.221 nan 4.420 nan 0.000 0.262 51 P C 1.058 178.386 177.300 0.048 0.000 1.182 51 P CA 2.192 65.313 63.100 0.036 0.000 0.761 51 P CB 0.583 32.297 31.700 0.023 0.000 0.795 52 G N 2.023 110.868 108.800 0.074 0.000 2.241 52 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 52 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 52 G C -0.023 174.991 174.900 0.190 0.000 0.998 52 G CA -0.265 44.895 45.100 0.102 0.000 0.621 52 G HN 0.502 nan 8.290 nan 0.000 0.519 53 D N 0.601 121.082 120.400 0.135 0.000 2.424 53 D HA 0.538 5.178 4.640 0.000 0.000 0.244 53 D C 0.392 176.823 176.300 0.218 0.000 1.134 53 D CA 0.861 54.926 54.000 0.108 0.000 0.881 53 D CB 0.458 41.278 40.800 0.033 0.000 1.191 53 D HN 0.684 nan 8.370 nan 0.000 0.445 54 Y N -0.989 119.382 120.300 0.118 0.000 2.597 54 Y HA 0.637 5.188 4.550 0.000 0.000 0.340 54 Y C -1.048 174.911 175.900 0.098 0.000 1.097 54 Y CA -1.271 56.912 58.100 0.138 0.000 1.037 54 Y CB 0.844 39.460 38.460 0.260 0.000 1.305 54 Y HN 0.189 nan 8.280 nan 0.000 0.463 55 V N -1.314 118.713 119.914 0.187 0.000 3.130 55 V HA 0.898 5.019 4.120 0.000 0.000 0.310 55 V C -0.409 175.814 176.094 0.216 0.000 1.158 55 V CA -0.567 61.810 62.300 0.128 0.000 1.029 55 V CB 1.384 33.261 31.823 0.090 0.000 1.057 55 V HN 1.180 nan 8.190 nan 0.000 0.436 56 T N -0.359 114.311 114.554 0.193 0.000 2.902 56 T HA 0.934 5.285 4.350 0.000 0.000 0.283 56 T C -0.132 174.719 174.700 0.252 0.000 1.009 56 T CA -0.020 62.186 62.100 0.176 0.000 1.051 56 T CB 1.521 70.481 68.868 0.153 0.000 0.999 56 T HN 2.015 nan 8.240 nan 0.000 0.474 57 A N 1.807 124.745 122.820 0.195 0.000 2.556 57 A HA 0.766 5.086 4.320 0.000 0.000 0.294 57 A C -0.939 176.668 177.584 0.039 0.000 1.091 57 A CA -1.128 51.019 52.037 0.183 0.000 0.704 57 A CB 1.390 20.405 19.000 0.024 0.000 1.300 57 A HN 0.654 nan 8.150 nan 0.000 0.406 58 K N 0.625 120.938 120.400 -0.144 0.000 2.118 58 K HA 0.614 4.934 4.320 0.000 0.000 0.267 58 K C -0.888 175.607 176.600 -0.175 0.000 0.991 58 K CA -0.012 56.184 56.287 -0.152 0.000 0.916 58 K CB 1.203 33.557 32.500 -0.244 0.000 1.041 58 K HN 0.731 nan 8.250 nan 0.000 0.455 59 M N 1.796 121.341 119.600 -0.091 0.000 1.999 59 M HA 0.211 4.691 4.480 0.000 0.000 0.299 59 M C 0.565 176.847 176.300 -0.030 0.000 0.900 59 M CA -0.229 55.035 55.300 -0.061 0.000 0.904 59 M CB 1.494 34.051 32.600 -0.070 0.000 1.477 59 M HN 0.947 nan 8.290 nan 0.000 0.403 60 G N 2.901 111.575 108.800 -0.210 0.000 2.591 60 G HA2 -0.315 3.645 3.960 0.000 0.000 0.298 60 G HA3 -0.315 3.645 3.960 0.000 0.000 0.298 60 G C 0.410 175.090 174.900 -0.367 0.000 1.195 60 G CA 0.595 45.357 45.100 -0.564 0.000 0.989 60 G HN 0.894 nan 8.290 nan 0.000 0.551 61 I N -1.059 119.362 120.570 -0.248 0.000 3.728 61 I HA 0.336 4.506 4.170 0.000 0.000 0.307 61 I C -0.025 176.060 176.117 -0.052 0.000 1.276 61 I CA 0.189 61.423 61.300 -0.109 0.000 1.285 61 I CB -0.143 37.837 38.000 -0.033 0.000 1.038 61 I HN 0.166 nan 8.210 nan 0.000 0.445 62 D N 3.199 123.577 120.400 -0.037 0.000 2.313 62 D HA 0.165 4.806 4.640 0.000 0.000 0.247 62 D C -0.497 175.822 176.300 0.032 0.000 1.094 62 D CA 0.130 54.135 54.000 0.008 0.000 0.925 62 D CB 1.852 42.679 40.800 0.046 0.000 1.188 62 D HN 0.329 nan 8.370 nan 0.000 0.430 63 E N 0.784 121.006 120.200 0.036 0.000 2.179 63 E HA 0.430 4.780 4.350 0.000 0.000 0.275 63 E C -1.005 175.622 176.600 0.046 0.000 0.945 63 E CA -0.826 55.600 56.400 0.043 0.000 0.792 63 E CB 1.518 31.245 29.700 0.045 0.000 1.125 63 E HN 0.257 nan 8.360 nan 0.000 0.397 64 V N 1.508 121.445 119.914 0.038 0.000 3.001 64 V HA 0.618 4.738 4.120 0.000 0.000 0.314 64 V C -0.445 175.654 176.094 0.009 0.000 1.099 64 V CA -0.949 61.365 62.300 0.023 0.000 0.989 64 V CB 1.556 33.374 31.823 -0.008 0.000 1.040 64 V HN 0.630 nan 8.190 nan 0.000 0.434 65 I N 2.518 123.085 120.570 -0.004 0.000 2.359 65 I HA 0.565 4.735 4.170 0.000 0.000 0.294 65 I C -0.667 175.488 176.117 0.063 0.000 0.987 65 I CA -0.804 60.484 61.300 -0.020 0.000 1.225 65 I CB 1.884 39.747 38.000 -0.228 0.000 1.366 65 I HN 0.451 nan 8.210 nan 0.000 0.466 66 V N 5.022 124.994 119.914 0.098 0.000 2.378 66 V HA 0.425 4.545 4.120 0.000 0.000 0.288 66 V C -0.164 176.032 176.094 0.171 0.000 1.016 66 V CA -0.368 61.974 62.300 0.071 0.000 0.840 66 V CB 1.412 33.233 31.823 -0.004 0.000 0.994 66 V HN 0.782 nan 8.190 nan 0.000 0.431 67 S N 4.456 120.273 115.700 0.195 0.000 2.557 67 S HA 0.669 5.139 4.470 0.000 0.000 0.291 67 S C -0.558 174.147 174.600 0.175 0.000 1.116 67 S CA -0.852 57.508 58.200 0.267 0.000 0.992 67 S CB 1.558 64.991 63.200 0.389 0.000 1.028 67 S HN 0.744 nan 8.310 nan 0.000 0.484 68 R N 3.289 123.877 120.500 0.147 0.000 2.296 68 R HA 0.306 4.647 4.340 0.000 0.000 0.323 68 R C 0.110 176.467 176.300 0.096 0.000 1.067 68 R CA 0.031 56.185 56.100 0.091 0.000 0.946 68 R CB 0.200 30.539 30.300 0.065 0.000 0.991 68 R HN 0.609 nan 8.270 nan 0.000 0.448 69 Q N 2.712 122.561 119.800 0.082 0.000 2.382 69 Q HA 0.100 4.441 4.340 0.000 0.000 0.229 69 Q C 0.514 176.542 176.000 0.047 0.000 1.006 69 Q CA -0.324 55.524 55.803 0.075 0.000 0.916 69 Q CB 0.524 29.308 28.738 0.075 0.000 1.235 69 Q HN 0.582 nan 8.270 nan 0.000 0.512 70 N N 1.364 120.086 118.700 0.037 0.000 2.223 70 N HA -0.161 4.580 4.740 0.000 0.000 0.185 70 N C 0.795 176.316 175.510 0.019 0.000 1.016 70 N CA 1.352 54.416 53.050 0.023 0.000 0.863 70 N CB -0.079 38.417 38.487 0.015 0.000 0.983 70 N HN 0.581 nan 8.380 nan 0.000 0.429 71 D N -1.060 119.353 120.400 0.021 0.000 2.349 71 D HA 0.091 4.731 4.640 0.000 0.000 0.224 71 D C 1.232 177.540 176.300 0.013 0.000 1.029 71 D CA 0.702 54.712 54.000 0.016 0.000 0.879 71 D CB -0.323 40.487 40.800 0.017 0.000 0.906 71 D HN 0.255 nan 8.370 nan 0.000 0.528 72 G N -0.106 108.703 108.800 0.015 0.000 2.217 72 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 72 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 72 G C 0.514 175.417 174.900 0.005 0.000 0.990 72 G CA 0.456 45.561 45.100 0.008 0.000 0.627 72 G HN 0.839 nan 8.290 nan 0.000 0.522 73 S N -0.284 115.423 115.700 0.012 0.000 2.634 73 S HA 0.758 5.228 4.470 0.000 0.000 0.261 73 S C 0.147 174.755 174.600 0.013 0.000 1.271 73 S CA -0.365 57.839 58.200 0.006 0.000 0.985 73 S CB 1.683 64.889 63.200 0.011 0.000 0.968 73 S HN 0.674 nan 8.310 nan 0.000 0.568 74 I N 0.790 121.359 120.570 -0.001 0.000 2.465 74 I HA 0.494 4.664 4.170 0.000 0.000 0.291 74 I C 0.119 176.220 176.117 -0.026 0.000 1.014 74 I CA -0.629 60.670 61.300 -0.002 0.000 1.093 74 I CB 1.872 39.855 38.000 -0.028 0.000 1.267 74 I HN 0.596 nan 8.210 nan 0.000 0.431 75 R N 4.012 124.502 120.500 -0.016 0.000 2.803 75 R HA 0.903 5.243 4.340 0.000 0.000 0.276 75 R C -1.060 175.057 176.300 -0.306 0.000 0.978 75 R CA -0.891 55.107 56.100 -0.169 0.000 0.939 75 R CB 2.318 32.558 30.300 -0.100 0.000 1.179 75 R HN 0.682 nan 8.270 nan 0.000 0.472 76 A N 2.082 124.530 122.820 -0.621 0.000 2.414 76 A HA 0.822 5.142 4.320 0.000 0.000 0.306 76 A C -1.418 175.659 177.584 -0.845 0.000 1.054 76 A CA -0.559 51.181 52.037 -0.495 0.000 0.724 76 A CB 0.896 19.725 19.000 -0.285 0.000 1.267 76 A HN 0.546 nan 8.150 nan 0.000 0.418 77 F N 0.602 120.534 119.950 -0.030 0.000 2.599 77 F HA 0.526 5.054 4.527 0.000 0.000 0.311 77 F C -0.180 175.596 175.800 -0.041 0.000 1.076 77 F CA -0.965 57.018 58.000 -0.028 0.000 0.937 77 F CB 1.507 40.472 39.000 -0.058 0.000 1.282 77 F HN 0.388 nan 8.300 nan 0.000 0.460 78 L N 2.292 123.615 121.223 0.167 0.000 2.525 78 L HA 0.035 4.375 4.340 0.000 0.000 0.278 78 L C 0.693 177.562 176.870 -0.002 0.000 1.218 78 L CA 0.207 55.095 54.840 0.079 0.000 0.878 78 L CB -0.127 41.961 42.059 0.049 0.000 1.127 78 L HN 0.567 nan 8.230 nan 0.000 0.492 79 N N 3.090 121.771 118.700 -0.031 0.000 3.259 79 N HA 0.188 4.928 4.740 0.000 0.000 0.308 79 N C -1.553 173.904 175.510 -0.089 0.000 1.334 79 N CA 0.030 53.024 53.050 -0.093 0.000 1.202 79 N CB -0.182 38.264 38.487 -0.069 0.000 1.485 79 N HN 0.254 nan 8.380 nan 0.000 0.549 80 V N 0.900 120.748 119.914 -0.110 0.000 2.612 80 V HA 0.217 4.338 4.120 0.000 0.000 0.301 80 V C 0.010 176.024 176.094 -0.133 0.000 1.059 80 V CA -1.391 60.858 62.300 -0.086 0.000 0.886 80 V CB 1.293 33.082 31.823 -0.056 0.000 1.007 80 V HN 0.309 nan 8.190 nan 0.000 0.426 81 C N 5.730 124.980 119.300 -0.083 0.000 2.642 81 C HA 0.178 4.638 4.460 0.000 0.000 0.420 81 C C 2.036 177.025 174.990 -0.001 0.000 1.349 81 C CA -0.198 58.795 59.018 -0.042 0.000 1.821 81 C CB -0.091 27.706 27.740 0.095 0.000 2.637 81 C HN 0.917 nan 8.230 nan 0.000 0.605 82 R N 2.404 122.973 120.500 0.115 0.000 2.316 82 R HA -0.028 4.312 4.340 0.000 0.000 0.202 82 R C 1.688 178.037 176.300 0.081 0.000 1.029 82 R CA 0.796 56.998 56.100 0.169 0.000 1.018 82 R CB -0.742 29.791 30.300 0.389 0.000 0.888 82 R HN 0.888 nan 8.270 nan 0.000 0.471 83 H N 0.337 119.215 119.070 -0.319 0.000 2.312 83 H HA 0.131 4.687 4.556 0.000 0.000 0.327 83 H C 0.647 175.777 175.328 -0.329 0.000 1.111 83 H CA 0.302 55.942 56.048 -0.681 0.000 1.578 83 H CB 0.608 29.457 29.762 -1.521 0.000 1.494 83 H HN -0.127 nan 8.280 nan 0.000 0.583 84 R N -0.072 120.114 120.500 -0.522 0.000 2.509 84 R HA 0.168 4.508 4.340 0.000 0.000 0.300 84 R C 0.692 176.941 176.300 -0.086 0.000 0.985 84 R CA 0.548 56.431 56.100 -0.363 0.000 1.092 84 R CB 1.119 31.150 30.300 -0.448 0.000 1.237 84 R HN 0.768 nan 8.270 nan 0.000 0.546 85 G N 1.524 110.298 108.800 -0.044 0.000 2.141 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 85 G C 0.163 175.075 174.900 0.019 0.000 0.984 85 G CA -0.004 45.089 45.100 -0.011 0.000 0.660 85 G HN 0.243 nan 8.290 nan 0.000 0.525 86 K N 0.748 121.188 120.400 0.066 0.000 2.258 86 K HA 0.368 4.689 4.320 0.000 0.000 0.264 86 K C 0.251 176.864 176.600 0.022 0.000 1.007 86 K CA 0.099 56.422 56.287 0.061 0.000 0.941 86 K CB 0.190 32.767 32.500 0.129 0.000 0.966 86 K HN 0.071 nan 8.250 nan 0.000 0.480 87 T N 4.506 119.061 114.554 0.003 0.000 2.799 87 T HA 0.013 4.363 4.350 0.000 0.000 0.296 87 T C 1.264 175.960 174.700 -0.007 0.000 0.947 87 T CA -0.344 61.749 62.100 -0.012 0.000 1.141 87 T CB 0.627 69.489 68.868 -0.010 0.000 0.891 87 T HN 0.454 nan 8.240 nan 0.000 0.533 88 L N 6.123 127.324 121.223 -0.036 0.000 2.023 88 L HA 0.146 4.487 4.340 0.000 0.000 0.205 88 L C 0.665 177.523 176.870 -0.020 0.000 1.073 88 L CA 1.643 56.469 54.840 -0.022 0.000 0.745 88 L CB 0.152 42.146 42.059 -0.109 0.000 0.900 88 L HN 0.416 nan 8.230 nan 0.000 0.435 89 V N 0.210 120.073 119.914 -0.085 0.000 2.370 89 V HA 0.263 4.384 4.120 0.000 0.000 0.283 89 V C 0.842 176.942 176.094 0.010 0.000 1.023 89 V CA 0.308 62.575 62.300 -0.055 0.000 0.857 89 V CB 1.288 32.988 31.823 -0.206 0.000 0.985 89 V HN 0.433 nan 8.190 nan 0.000 0.443 90 S N 2.766 118.495 115.700 0.048 0.000 2.540 90 S HA 0.193 4.664 4.470 0.000 0.000 0.218 90 S C 0.335 174.972 174.600 0.061 0.000 0.977 90 S CA 0.076 58.303 58.200 0.046 0.000 0.918 90 S CB 0.288 63.509 63.200 0.036 0.000 0.806 90 S HN 0.742 nan 8.310 nan 0.000 0.496 91 V N -1.240 118.735 119.914 0.101 0.000 3.267 91 V HA 0.591 4.711 4.120 0.000 0.000 0.317 91 V C 0.733 176.886 176.094 0.098 0.000 1.131 91 V CA -0.804 61.553 62.300 0.095 0.000 1.031 91 V CB 1.325 33.220 31.823 0.121 0.000 1.159 91 V HN 0.131 nan 8.190 nan 0.000 0.454 92 E N 0.479 120.703 120.200 0.040 0.000 2.340 92 E HA 0.564 4.915 4.350 0.000 0.000 0.198 92 E C 0.423 177.018 176.600 -0.009 0.000 0.961 92 E CA 0.768 57.175 56.400 0.011 0.000 0.905 92 E CB 1.119 30.777 29.700 -0.070 0.000 0.884 92 E HN 1.008 nan 8.360 nan 0.000 0.491 93 A N 0.036 122.800 122.820 -0.093 0.000 2.605 93 A HA 0.740 5.060 4.320 0.000 0.000 0.294 93 A C -0.464 176.829 177.584 -0.484 0.000 1.062 93 A CA -0.148 51.712 52.037 -0.296 0.000 0.682 93 A CB 1.615 20.512 19.000 -0.172 0.000 1.278 93 A HN 0.144 nan 8.150 nan 0.000 0.410 94 G N 0.152 108.408 108.800 -0.907 0.000 2.340 94 G HA2 0.489 4.449 3.960 0.000 0.000 0.299 94 G HA3 0.489 4.449 3.960 0.000 0.000 0.299 94 G C -2.027 172.615 174.900 -0.431 0.000 1.291 94 G CA -0.209 44.534 45.100 -0.594 0.000 0.841 94 G HN 1.022 nan 8.290 nan 0.000 0.500 95 N N -0.046 118.660 118.700 0.010 0.000 2.352 95 N HA 0.696 5.436 4.740 0.000 0.000 0.291 95 N C -0.755 174.900 175.510 0.241 0.000 1.040 95 N CA 0.233 53.372 53.050 0.148 0.000 0.864 95 N CB 2.024 40.544 38.487 0.055 0.000 1.440 95 N HN 1.343 nan 8.380 nan 0.000 0.483 96 A N 2.793 125.753 122.820 0.233 0.000 2.608 96 A HA 0.392 4.712 4.320 0.000 0.000 0.292 96 A C -0.328 177.180 177.584 -0.128 0.000 1.066 96 A CA -0.502 51.549 52.037 0.023 0.000 0.676 96 A CB 1.217 20.186 19.000 -0.051 0.000 1.277 96 A HN 0.596 nan 8.150 nan 0.000 0.413 97 K N -0.123 120.171 120.400 -0.177 0.000 2.393 97 K HA 0.421 4.742 4.320 0.000 0.000 0.193 97 K C 0.719 177.117 176.600 -0.337 0.000 1.026 97 K CA 1.106 57.276 56.287 -0.195 0.000 1.064 97 K CB 0.690 33.120 32.500 -0.117 0.000 0.833 97 K HN 1.113 nan 8.250 nan 0.000 0.521 98 G N -0.797 107.673 108.800 -0.549 0.000 2.495 98 G HA2 0.490 4.450 3.960 0.000 0.000 0.294 98 G HA3 0.490 4.450 3.960 0.000 0.000 0.294 98 G C -1.786 172.574 174.900 -0.900 0.000 1.397 98 G CA -0.956 43.737 45.100 -0.678 0.000 0.790 98 G HN -0.007 nan 8.290 nan 0.000 0.486 99 F N -0.145 119.805 119.950 -0.000 0.000 2.539 99 F HA 0.607 5.134 4.527 0.000 0.000 0.318 99 F C 0.028 175.904 175.800 0.125 0.000 1.135 99 F CA -1.054 56.954 58.000 0.014 0.000 0.915 99 F CB 2.628 41.601 39.000 -0.046 0.000 1.176 99 F HN 0.261 nan 8.300 nan 0.000 0.440 100 V N 2.345 122.403 119.914 0.240 0.000 2.435 100 V HA 0.246 4.367 4.120 0.000 0.000 0.290 100 V C -0.182 176.052 176.094 0.234 0.000 1.030 100 V CA -0.951 61.474 62.300 0.207 0.000 0.881 100 V CB 1.712 33.601 31.823 0.110 0.000 0.983 100 V HN 1.010 nan 8.190 nan 0.000 0.445 101 C N 4.610 124.081 119.300 0.285 0.000 2.585 101 C HA 0.259 4.719 4.460 0.000 0.000 0.406 101 C C 2.011 177.114 174.990 0.190 0.000 1.312 101 C CA 0.255 59.425 59.018 0.253 0.000 1.924 101 C CB 0.288 28.218 27.740 0.318 0.000 2.578 101 C HN 1.097 nan 8.230 nan 0.000 0.580 102 S N 4.191 119.975 115.700 0.140 0.000 2.607 102 S HA -0.086 4.384 4.470 0.000 0.000 0.224 102 S C 1.302 175.965 174.600 0.106 0.000 0.969 102 S CA 0.566 58.826 58.200 0.100 0.000 0.927 102 S CB -0.427 62.806 63.200 0.055 0.000 0.772 102 S HN 0.950 nan 8.310 nan 0.000 0.533 103 Y N 1.618 121.885 120.300 -0.055 0.000 2.159 103 Y HA -0.028 4.522 4.550 0.000 0.000 0.285 103 Y C 1.845 177.520 175.900 -0.374 0.000 1.106 103 Y CA 1.244 59.191 58.100 -0.256 0.000 1.095 103 Y CB 0.195 38.480 38.460 -0.291 0.000 1.015 103 Y HN 0.424 nan 8.280 nan 0.000 0.491 104 H N -1.432 117.759 119.070 0.201 0.000 2.784 104 H HA 0.301 4.858 4.556 0.000 0.000 0.273 104 H C 0.997 176.442 175.328 0.195 0.000 1.112 104 H CA 0.435 56.561 56.048 0.130 0.000 1.162 104 H CB 1.038 30.806 29.762 0.009 0.000 1.586 104 H HN 0.533 nan 8.280 nan 0.000 0.548 105 G N 0.033 108.995 108.800 0.270 0.000 2.143 105 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 105 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 105 G C -0.352 174.703 174.900 0.259 0.000 0.981 105 G CA -0.294 44.938 45.100 0.220 0.000 0.665 105 G HN 0.189 nan 8.290 nan 0.000 0.528 106 W N 0.577 121.871 121.300 -0.010 0.000 2.223 106 W HA 0.521 5.182 4.660 0.000 0.000 0.334 106 W C 0.862 177.242 176.519 -0.232 0.000 1.334 106 W CA 0.498 57.730 57.345 -0.189 0.000 1.246 106 W CB 0.718 30.048 29.460 -0.217 0.000 1.184 106 W HN 0.622 nan 8.180 nan 0.000 0.563 107 G N 3.175 111.833 108.800 -0.238 0.000 2.557 107 G HA2 0.671 4.631 3.960 0.000 0.000 0.310 107 G HA3 0.671 4.631 3.960 0.000 0.000 0.310 107 G C -1.849 172.835 174.900 -0.359 0.000 1.328 107 G CA -0.665 44.331 45.100 -0.172 0.000 0.945 107 G HN 0.205 nan 8.290 nan 0.000 0.494 108 F N 1.125 121.095 119.950 0.033 0.000 2.458 108 F HA 0.663 5.190 4.527 0.000 0.000 0.330 108 F C 1.057 176.812 175.800 -0.075 0.000 1.082 108 F CA -0.548 57.449 58.000 -0.005 0.000 0.995 108 F CB 2.173 41.203 39.000 0.049 0.000 1.170 108 F HN 0.605 nan 8.300 nan 0.000 0.478 109 G N 0.170 109.003 108.800 0.054 0.000 2.562 109 G HA2 0.262 4.222 3.960 0.000 0.000 0.275 109 G HA3 0.262 4.222 3.960 0.000 0.000 0.275 109 G C 0.596 175.448 174.900 -0.079 0.000 1.196 109 G CA -0.552 44.507 45.100 -0.069 0.000 0.908 109 G HN 0.653 nan 8.290 nan 0.000 0.524 110 S N 0.368 115.983 115.700 -0.141 0.000 2.440 110 S HA -0.165 4.306 4.470 0.000 0.000 0.238 110 S C 2.026 176.691 174.600 0.109 0.000 1.010 110 S CA 1.522 59.719 58.200 -0.004 0.000 0.972 110 S CB -0.202 62.990 63.200 -0.014 0.000 0.774 110 S HN 0.780 nan 8.310 nan 0.000 0.501 111 N N 0.393 119.110 118.700 0.028 0.000 2.322 111 N HA 0.206 4.946 4.740 0.000 0.000 0.194 111 N C 0.992 176.402 175.510 -0.168 0.000 1.126 111 N CA 0.782 53.882 53.050 0.083 0.000 0.845 111 N CB -0.299 38.235 38.487 0.079 0.000 0.976 111 N HN 0.315 nan 8.380 nan 0.000 0.475 112 G N -0.523 107.940 108.800 -0.560 0.000 2.225 112 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 112 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 112 G C -0.337 174.446 174.900 -0.196 0.000 0.988 112 G CA 0.142 44.690 45.100 -0.920 0.000 0.625 112 G HN 0.505 nan 8.290 nan 0.000 0.527 113 E N 0.078 120.248 120.200 -0.050 0.000 2.354 113 E HA 0.449 4.800 4.350 0.000 0.000 0.269 113 E C 0.112 176.757 176.600 0.075 0.000 1.036 113 E CA -0.800 55.619 56.400 0.032 0.000 0.876 113 E CB 1.418 31.114 29.700 -0.007 0.000 1.009 113 E HN 0.227 nan 8.360 nan 0.000 0.416 114 L N 3.280 124.522 121.223 0.032 0.000 2.456 114 L HA -0.019 4.321 4.340 0.000 0.000 0.277 114 L C 0.486 177.191 176.870 -0.275 0.000 1.124 114 L CA 1.002 55.696 54.840 -0.243 0.000 0.880 114 L CB 0.275 42.164 42.059 -0.284 0.000 1.192 114 L HN 0.566 nan 8.230 nan 0.000 0.463 115 Q N 2.331 121.947 119.800 -0.306 0.000 2.396 115 Q HA 0.231 4.571 4.340 0.000 0.000 0.220 115 Q C -0.221 175.617 176.000 -0.270 0.000 0.900 115 Q CA 0.525 56.190 55.803 -0.231 0.000 0.925 115 Q CB 0.576 29.215 28.738 -0.164 0.000 1.065 115 Q HN 0.814 nan 8.270 nan 0.000 0.535 116 S N -1.050 114.435 115.700 -0.358 0.000 2.535 116 S HA 0.580 5.050 4.470 0.000 0.000 0.272 116 S C -1.094 173.226 174.600 -0.467 0.000 1.149 116 S CA -0.832 57.161 58.200 -0.345 0.000 0.888 116 S CB 2.069 65.124 63.200 -0.241 0.000 1.110 116 S HN -0.095 nan 8.310 nan 0.000 0.463 117 V N 2.859 122.492 119.914 -0.468 0.000 2.577 117 V HA 0.543 4.663 4.120 0.000 0.000 0.303 117 V C -2.579 173.345 176.094 -0.282 0.000 1.042 117 V CA -1.937 60.030 62.300 -0.556 0.000 0.872 117 V CB 1.972 33.276 31.823 -0.866 0.000 0.998 117 V HN 0.855 nan 8.190 nan 0.000 0.423 118 P HA 0.240 nan 4.420 nan 0.000 0.264 118 P C -0.010 177.196 177.300 -0.156 0.000 1.193 118 P CA 0.298 63.200 63.100 -0.330 0.000 0.763 118 P CB -0.119 31.410 31.700 -0.286 0.000 0.810 119 F N -0.239 119.716 119.950 0.009 0.000 3.093 119 F HA -0.272 4.256 4.527 0.000 0.000 0.287 119 F C 1.686 177.503 175.800 0.029 0.000 0.882 119 F CA 0.467 58.474 58.000 0.012 0.000 1.063 119 F CB -1.774 37.237 39.000 0.017 0.000 1.097 119 F HN 0.421 nan 8.300 nan 0.000 0.604 120 E N 0.945 121.206 120.200 0.102 0.000 2.070 120 E HA -0.316 4.035 4.350 0.000 0.000 0.197 120 E C 2.219 178.893 176.600 0.123 0.000 1.004 120 E CA 1.981 58.448 56.400 0.111 0.000 0.805 120 E CB 0.043 29.700 29.700 -0.072 0.000 0.744 120 E HN 0.472 nan 8.360 nan 0.000 0.451 121 K N 0.988 121.432 120.400 0.073 0.000 2.002 121 K HA -0.173 4.147 4.320 0.000 0.000 0.209 121 K C 1.682 178.317 176.600 0.057 0.000 1.048 121 K CA 2.142 58.460 56.287 0.053 0.000 0.930 121 K CB -0.208 32.313 32.500 0.035 0.000 0.714 121 K HN 0.081 nan 8.250 nan 0.000 0.438 122 D N -0.153 120.291 120.400 0.072 0.000 2.178 122 D HA -0.099 4.542 4.640 0.000 0.000 0.202 122 D C 1.827 178.123 176.300 -0.006 0.000 0.974 122 D CA 1.123 55.140 54.000 0.029 0.000 0.841 122 D CB 0.133 40.943 40.800 0.016 0.000 0.953 122 D HN 0.262 nan 8.370 nan 0.000 0.478 123 L N -1.506 119.720 121.223 0.005 0.000 2.262 123 L HA 0.018 4.358 4.340 0.000 0.000 0.197 123 L C 1.820 178.553 176.870 -0.228 0.000 1.073 123 L CA 0.415 55.171 54.840 -0.139 0.000 0.800 123 L CB -0.190 41.754 42.059 -0.191 0.000 0.987 123 L HN -0.048 nan 8.230 nan 0.000 0.470 124 Y N 0.025 120.320 120.300 -0.008 0.000 2.478 124 Y HA 0.265 4.816 4.550 0.000 0.000 0.261 124 Y C 1.847 177.730 175.900 -0.027 0.000 1.127 124 Y CA 0.391 58.476 58.100 -0.024 0.000 1.288 124 Y CB -0.005 38.420 38.460 -0.059 0.000 1.084 124 Y HN 0.264 nan 8.280 nan 0.000 0.530 125 G N 0.973 109.834 108.800 0.102 0.000 2.596 125 G HA2 -0.347 3.613 3.960 0.000 0.000 0.304 125 G HA3 -0.347 3.613 3.960 0.000 0.000 0.304 125 G C 0.821 175.749 174.900 0.047 0.000 1.189 125 G CA 0.789 45.921 45.100 0.054 0.000 0.986 125 G HN 0.313 nan 8.290 nan 0.000 0.548 126 E N 0.793 121.012 120.200 0.031 0.000 2.548 126 E HA 0.282 4.632 4.350 0.000 0.000 0.206 126 E C 2.122 178.730 176.600 0.014 0.000 1.005 126 E CA 0.694 57.099 56.400 0.008 0.000 0.951 126 E CB 0.601 30.300 29.700 -0.001 0.000 1.035 126 E HN 0.346 nan 8.360 nan 0.000 0.470 127 S N 0.660 116.391 115.700 0.051 0.000 2.461 127 S HA -0.027 4.443 4.470 0.000 0.000 0.228 127 S C 0.888 175.509 174.600 0.035 0.000 1.005 127 S CA 0.047 58.283 58.200 0.060 0.000 0.942 127 S CB 0.126 63.389 63.200 0.106 0.000 0.776 127 S HN 0.125 nan 8.310 nan 0.000 0.514 128 L N 4.431 125.641 121.223 -0.022 0.000 2.325 128 L HA 0.209 4.549 4.340 0.000 0.000 0.284 128 L C -0.058 176.722 176.870 -0.150 0.000 1.089 128 L CA -0.172 54.566 54.840 -0.168 0.000 0.836 128 L CB 0.069 41.836 42.059 -0.487 0.000 1.184 128 L HN 0.205 nan 8.230 nan 0.000 0.444 129 N N 4.995 123.635 118.700 -0.100 0.000 2.807 129 N HA 0.042 4.782 4.740 0.000 0.000 0.259 129 N C 0.354 175.803 175.510 -0.101 0.000 1.149 129 N CA -0.365 52.639 53.050 -0.078 0.000 1.042 129 N CB 0.477 38.945 38.487 -0.032 0.000 1.367 129 N HN 0.593 nan 8.380 nan 0.000 0.516 130 K N 1.273 121.580 120.400 -0.155 0.000 2.152 130 K HA -0.161 4.159 4.320 0.000 0.000 0.206 130 K C 1.446 177.995 176.600 -0.086 0.000 1.048 130 K CA 1.211 57.391 56.287 -0.179 0.000 0.933 130 K CB 0.062 32.420 32.500 -0.238 0.000 0.721 130 K HN 0.221 nan 8.250 nan 0.000 0.447 131 K N 0.302 120.667 120.400 -0.059 0.000 2.281 131 K HA -0.101 4.219 4.320 0.000 0.000 0.203 131 K C 1.428 178.032 176.600 0.008 0.000 1.046 131 K CA 1.032 57.306 56.287 -0.022 0.000 0.938 131 K CB 0.035 32.524 32.500 -0.019 0.000 0.737 131 K HN 0.166 nan 8.250 nan 0.000 0.458 132 C N -0.386 118.919 119.300 0.009 0.000 2.906 132 C HA 0.288 4.748 4.460 0.000 0.000 0.274 132 C C 0.936 175.967 174.990 0.068 0.000 1.257 132 C CA -0.420 58.619 59.018 0.035 0.000 1.695 132 C CB -0.461 27.296 27.740 0.028 0.000 1.958 132 C HN 0.299 nan 8.230 nan 0.000 0.619 133 L N 0.845 122.114 121.223 0.078 0.000 3.017 133 L HA 0.297 4.638 4.340 0.000 0.000 0.255 133 L C 1.254 178.275 176.870 0.252 0.000 1.247 133 L CA -0.084 54.856 54.840 0.167 0.000 1.038 133 L CB -0.310 41.843 42.059 0.157 0.000 1.380 133 L HN 0.354 nan 8.230 nan 0.000 0.548 134 G N 0.356 109.262 108.800 0.177 0.000 2.572 134 G HA2 0.431 4.391 3.960 0.000 0.000 0.261 134 G HA3 0.431 4.391 3.960 0.000 0.000 0.261 134 G C 0.103 175.082 174.900 0.133 0.000 1.197 134 G CA -0.572 44.641 45.100 0.189 0.000 0.870 134 G HN 0.053 nan 8.290 nan 0.000 0.548 135 L N -0.015 121.196 121.223 -0.021 0.000 2.506 135 L HA 0.094 4.434 4.340 0.000 0.000 0.281 135 L C 1.164 178.112 176.870 0.130 0.000 1.228 135 L CA -0.069 54.709 54.840 -0.102 0.000 0.850 135 L CB 0.359 42.237 42.059 -0.301 0.000 1.110 135 L HN 0.499 nan 8.230 nan 0.000 0.496 136 K N 2.915 123.382 120.400 0.111 0.000 2.412 136 K HA 0.040 4.360 4.320 0.000 0.000 0.284 136 K C -0.184 176.552 176.600 0.226 0.000 1.046 136 K CA -0.111 56.258 56.287 0.137 0.000 0.999 136 K CB 0.499 33.035 32.500 0.060 0.000 0.941 136 K HN 0.545 nan 8.250 nan 0.000 0.474 137 E N 3.533 123.855 120.200 0.204 0.000 2.231 137 E HA 0.149 4.500 4.350 0.000 0.000 0.277 137 E C -0.986 175.612 176.600 -0.002 0.000 0.999 137 E CA -0.929 55.512 56.400 0.068 0.000 0.827 137 E CB 1.284 31.022 29.700 0.064 0.000 1.101 137 E HN 0.353 nan 8.360 nan 0.000 0.393 138 V N 4.495 124.326 119.914 -0.139 0.000 2.529 138 V HA 0.014 4.134 4.120 0.000 0.000 0.292 138 V C 1.250 177.256 176.094 -0.146 0.000 1.028 138 V CA 0.793 63.014 62.300 -0.130 0.000 1.074 138 V CB 0.705 32.327 31.823 -0.336 0.000 0.958 138 V HN 0.952 nan 8.190 nan 0.000 0.481 139 A N 6.344 129.115 122.820 -0.082 0.000 1.933 139 A HA -0.022 4.299 4.320 0.000 0.000 0.218 139 A C 1.131 178.638 177.584 -0.128 0.000 1.175 139 A CA 1.190 53.176 52.037 -0.085 0.000 0.628 139 A CB 0.001 18.965 19.000 -0.060 0.000 0.814 139 A HN 0.676 nan 8.150 nan 0.000 0.444 140 R N -0.940 119.436 120.500 -0.207 0.000 2.513 140 R HA 0.592 4.932 4.340 0.000 0.000 0.301 140 R C -1.875 174.388 176.300 -0.062 0.000 0.968 140 R CA -0.357 55.649 56.100 -0.156 0.000 0.872 140 R CB 1.758 31.855 30.300 -0.338 0.000 1.177 140 R HN 0.014 nan 8.270 nan 0.000 0.444 141 V N 2.750 122.713 119.914 0.082 0.000 2.569 141 V HA 0.423 4.543 4.120 0.000 0.000 0.301 141 V C -0.347 175.833 176.094 0.143 0.000 1.044 141 V CA -0.697 61.675 62.300 0.120 0.000 0.874 141 V CB 2.254 34.059 31.823 -0.029 0.000 1.002 141 V HN 0.699 nan 8.190 nan 0.000 0.424 142 E N 1.573 121.866 120.200 0.155 0.000 2.393 142 E HA 0.665 5.015 4.350 0.000 0.000 0.273 142 E C -1.142 175.452 176.600 -0.010 0.000 0.918 142 E CA -0.629 55.759 56.400 -0.019 0.000 0.773 142 E CB 2.574 32.134 29.700 -0.233 0.000 1.275 142 E HN 0.591 nan 8.360 nan 0.000 0.451 143 S N 1.164 116.848 115.700 -0.028 0.000 2.503 143 S HA 0.553 5.023 4.470 0.000 0.000 0.301 143 S C -1.547 173.085 174.600 0.054 0.000 1.087 143 S CA -0.563 57.661 58.200 0.040 0.000 1.042 143 S CB 0.536 63.717 63.200 -0.030 0.000 1.043 143 S HN 0.461 nan 8.310 nan 0.000 0.489 144 F N 5.925 125.902 119.950 0.044 0.000 2.359 144 F HA 0.419 4.947 4.527 0.000 0.000 0.370 144 F C 0.288 176.200 175.800 0.187 0.000 1.077 144 F CA -0.432 57.537 58.000 -0.052 0.000 1.136 144 F CB -0.171 38.812 39.000 -0.029 0.000 1.387 144 F HN 0.894 nan 8.300 nan 0.000 0.468 145 H N 3.683 122.661 119.070 -0.153 0.000 2.692 145 H HA -0.191 4.366 4.556 0.000 0.000 0.316 145 H C 1.426 176.827 175.328 0.122 0.000 1.176 145 H CA 1.076 57.084 56.048 -0.066 0.000 1.142 145 H CB -1.330 28.327 29.762 -0.175 0.000 1.475 145 H HN 1.122 nan 8.280 nan 0.000 0.423 146 G N -1.169 107.639 108.800 0.013 0.000 2.254 146 G HA2 -0.281 3.680 3.960 0.000 0.000 0.225 146 G HA3 -0.281 3.680 3.960 0.000 0.000 0.225 146 G C 0.039 174.537 174.900 -0.670 0.000 1.003 146 G CA 0.056 44.895 45.100 -0.436 0.000 0.622 146 G HN 0.293 nan 8.290 nan 0.000 0.507 147 F N 2.470 122.402 119.950 -0.029 0.000 2.424 147 F HA 0.600 5.127 4.527 0.000 0.000 0.356 147 F C 0.618 176.546 175.800 0.213 0.000 1.110 147 F CA -1.037 57.113 58.000 0.250 0.000 1.161 147 F CB 0.931 40.341 39.000 0.684 0.000 1.115 147 F HN -0.108 nan 8.300 nan 0.000 0.507 148 I N 5.012 125.613 120.570 0.053 0.000 2.336 148 I HA 0.252 4.422 4.170 0.000 0.000 0.292 148 I C -0.552 175.416 176.117 -0.248 0.000 0.991 148 I CA -1.133 60.126 61.300 -0.068 0.000 1.227 148 I CB 0.306 38.188 38.000 -0.197 0.000 1.366 148 I HN 0.449 nan 8.210 nan 0.000 0.466 149 Y N 3.334 123.637 120.300 0.004 0.000 2.524 149 Y HA 0.749 5.299 4.550 0.000 0.000 0.344 149 Y C 0.770 176.778 175.900 0.179 0.000 1.012 149 Y CA -0.770 57.382 58.100 0.087 0.000 1.068 149 Y CB 2.271 40.820 38.460 0.148 0.000 1.249 149 Y HN 0.636 nan 8.280 nan 0.000 0.468 150 G N -0.160 108.781 108.800 0.235 0.000 2.533 150 G HA2 0.555 4.515 3.960 0.000 0.000 0.304 150 G HA3 0.555 4.515 3.960 0.000 0.000 0.304 150 G C -1.913 172.807 174.900 -0.300 0.000 1.263 150 G CA -0.751 44.330 45.100 -0.032 0.000 0.964 150 G HN 0.796 nan 8.290 nan 0.000 0.479 151 C N 1.671 120.581 119.300 -0.651 0.000 2.642 151 C HA 0.535 4.995 4.460 0.000 0.000 0.344 151 C C 0.808 175.452 174.990 -0.578 0.000 1.110 151 C CA -0.837 57.693 59.018 -0.814 0.000 1.298 151 C CB -0.282 26.555 27.740 -1.506 0.000 1.827 151 C HN 0.762 nan 8.230 nan 0.000 0.467 152 F N 1.333 121.109 119.950 -0.290 0.000 2.502 152 F HA 0.083 4.611 4.527 0.000 0.000 0.298 152 F C 1.466 177.156 175.800 -0.183 0.000 1.111 152 F CA 0.673 58.552 58.000 -0.202 0.000 1.445 152 F CB 0.163 39.072 39.000 -0.151 0.000 1.081 152 F HN 0.570 nan 8.300 nan 0.000 0.558 153 D N 0.534 120.905 120.400 -0.049 0.000 2.347 153 D HA 0.023 4.663 4.640 0.000 0.000 0.235 153 D C 1.075 177.322 176.300 -0.087 0.000 1.149 153 D CA -0.047 53.944 54.000 -0.015 0.000 0.850 153 D CB 1.327 42.183 40.800 0.092 0.000 1.061 153 D HN 0.009 nan 8.370 nan 0.000 0.487 154 Q N 3.000 122.769 119.800 -0.051 0.000 2.297 154 Q HA -0.170 4.170 4.340 0.000 0.000 0.208 154 Q C 0.830 176.785 176.000 -0.074 0.000 0.981 154 Q CA 1.619 57.380 55.803 -0.069 0.000 0.876 154 Q CB 0.144 28.864 28.738 -0.029 0.000 0.921 154 Q HN 0.591 nan 8.270 nan 0.000 0.446 155 E N -0.438 119.750 120.200 -0.021 0.000 2.489 155 E HA 0.186 4.536 4.350 0.000 0.000 0.193 155 E C -0.030 176.384 176.600 -0.310 0.000 1.057 155 E CA 0.095 56.472 56.400 -0.037 0.000 0.866 155 E CB 0.133 29.904 29.700 0.118 0.000 0.916 155 E HN 0.381 nan 8.360 nan 0.000 0.500 156 A N 3.311 125.847 122.820 -0.474 0.000 2.483 156 A HA 0.152 4.472 4.320 0.000 0.000 0.238 156 A C -2.017 175.131 177.584 -0.726 0.000 1.070 156 A CA -1.114 50.280 52.037 -1.071 0.000 0.770 156 A CB -0.166 18.407 19.000 -0.711 0.000 1.008 156 A HN -0.061 nan 8.150 nan 0.000 0.497 157 P HA 0.176 nan 4.420 nan 0.000 0.269 157 P C -2.603 174.643 177.300 -0.090 0.000 1.217 157 P CA -0.997 61.855 63.100 -0.414 0.000 0.783 157 P CB -0.693 30.674 31.700 -0.555 0.000 0.898 158 P HA -0.009 nan 4.420 nan 0.000 0.267 158 P C 1.132 178.251 177.300 -0.301 0.000 1.200 158 P CA -0.158 62.896 63.100 -0.077 0.000 0.772 158 P CB 0.209 31.852 31.700 -0.095 0.000 0.855 159 L N 2.784 123.562 121.223 -0.742 0.000 2.043 159 L HA -0.202 4.138 4.340 0.000 0.000 0.212 159 L C 1.956 178.491 176.870 -0.559 0.000 1.075 159 L CA 2.137 56.279 54.840 -1.163 0.000 0.752 159 L CB -0.896 40.308 42.059 -1.426 0.000 0.891 159 L HN 0.347 nan 8.230 nan 0.000 0.432 160 M N -0.770 118.618 119.600 -0.352 0.000 2.080 160 M HA -0.213 4.267 4.480 0.000 0.000 0.260 160 M C 1.934 178.154 176.300 -0.133 0.000 1.068 160 M CA 1.706 56.898 55.300 -0.179 0.000 1.109 160 M CB -1.169 31.393 32.600 -0.063 0.000 1.342 160 M HN 0.307 nan 8.290 nan 0.000 0.405 161 D N -1.229 119.094 120.400 -0.128 0.000 2.144 161 D HA -0.175 4.465 4.640 0.000 0.000 0.200 161 D C 1.805 178.023 176.300 -0.136 0.000 0.978 161 D CA 0.962 54.914 54.000 -0.080 0.000 0.833 161 D CB -0.467 40.288 40.800 -0.076 0.000 0.961 161 D HN 0.415 nan 8.370 nan 0.000 0.470 162 Y N 1.216 121.251 120.300 -0.442 0.000 2.224 162 Y HA -0.127 4.424 4.550 0.000 0.000 0.289 162 Y C 2.003 177.747 175.900 -0.260 0.000 1.146 162 Y CA 1.211 58.974 58.100 -0.562 0.000 1.182 162 Y CB -0.226 37.945 38.460 -0.482 0.000 0.983 162 Y HN -0.072 nan 8.280 nan 0.000 0.524 163 L N -0.301 120.818 121.223 -0.174 0.000 2.275 163 L HA 0.016 4.357 4.340 0.000 0.000 0.215 163 L C 1.982 178.792 176.870 -0.100 0.000 1.119 163 L CA 0.528 55.233 54.840 -0.225 0.000 0.790 163 L CB -1.329 40.498 42.059 -0.387 0.000 0.919 163 L HN 0.519 nan 8.230 nan 0.000 0.443 164 G N 0.720 109.509 108.800 -0.018 0.000 2.627 164 G HA2 -0.399 3.562 3.960 0.000 0.000 0.312 164 G HA3 -0.399 3.562 3.960 0.000 0.000 0.312 164 G C 0.540 175.507 174.900 0.112 0.000 1.299 164 G CA 0.511 45.652 45.100 0.068 0.000 0.989 164 G HN 0.288 nan 8.290 nan 0.000 0.547 165 D N 0.903 121.400 120.400 0.162 0.000 2.264 165 D HA 0.088 4.728 4.640 0.000 0.000 0.208 165 D C 2.695 179.217 176.300 0.370 0.000 0.966 165 D CA 1.509 55.665 54.000 0.260 0.000 0.864 165 D CB -0.518 40.467 40.800 0.307 0.000 0.933 165 D HN 0.688 nan 8.370 nan 0.000 0.499 166 A N 1.215 124.177 122.820 0.236 0.000 1.972 166 A HA -0.046 4.274 4.320 0.000 0.000 0.219 166 A C 2.365 180.108 177.584 0.264 0.000 1.169 166 A CA 1.692 53.875 52.037 0.244 0.000 0.635 166 A CB -0.470 18.550 19.000 0.034 0.000 0.810 166 A HN 0.222 nan 8.150 nan 0.000 0.446 167 A N -1.309 121.593 122.820 0.137 0.000 1.948 167 A HA -0.236 4.084 4.320 0.000 0.000 0.220 167 A C 1.959 179.716 177.584 0.288 0.000 1.177 167 A CA 1.645 53.752 52.037 0.115 0.000 0.636 167 A CB -0.949 18.105 19.000 0.089 0.000 0.815 167 A HN 0.896 nan 8.150 nan 0.000 0.449 168 W N -0.561 120.815 121.300 0.127 0.000 2.363 168 W HA -0.206 4.454 4.660 0.000 0.000 0.296 168 W C 1.781 178.298 176.519 -0.002 0.000 1.212 168 W CA 1.954 59.318 57.345 0.032 0.000 1.260 168 W CB -0.311 29.090 29.460 -0.098 0.000 1.131 168 W HN 0.450 nan 8.180 nan 0.000 0.530 169 Y N -0.110 120.399 120.300 0.348 0.000 2.263 169 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 169 Y C 2.363 178.314 175.900 0.086 0.000 1.130 169 Y CA 1.567 59.780 58.100 0.188 0.000 1.179 169 Y CB -0.891 37.723 38.460 0.257 0.000 0.998 169 Y HN -0.130 nan 8.280 nan 0.000 0.532 170 L N -0.425 120.942 121.223 0.240 0.000 2.156 170 L HA -0.135 4.205 4.340 0.000 0.000 0.208 170 L C 2.124 179.165 176.870 0.285 0.000 1.095 170 L CA 1.068 56.023 54.840 0.192 0.000 0.770 170 L CB -0.457 41.527 42.059 -0.126 0.000 0.914 170 L HN 0.258 nan 8.230 nan 0.000 0.439 171 E N 0.237 120.550 120.200 0.189 0.000 2.085 171 E HA -0.212 4.138 4.350 0.000 0.000 0.194 171 E C -0.550 176.083 176.600 0.055 0.000 0.994 171 E CA 1.335 57.779 56.400 0.073 0.000 0.801 171 E CB -0.760 28.964 29.700 0.039 0.000 0.743 171 E HN 0.421 nan 8.360 nan 0.000 0.453 172 P HA -0.206 nan 4.420 nan 0.000 0.215 172 P C 1.399 178.879 177.300 0.299 0.000 1.157 172 P CA 1.319 64.566 63.100 0.244 0.000 0.874 172 P CB 0.016 31.839 31.700 0.205 0.000 0.790 173 M N -2.270 117.552 119.600 0.370 0.000 2.193 173 M HA 0.026 4.506 4.480 0.000 0.000 0.265 173 M C 1.631 178.049 176.300 0.197 0.000 1.071 173 M CA 1.813 57.337 55.300 0.373 0.000 1.140 173 M CB -1.047 31.734 32.600 0.303 0.000 1.369 173 M HN -0.248 nan 8.290 nan 0.000 0.423 174 F N -0.239 119.720 119.950 0.015 0.000 2.293 174 F HA 0.081 4.608 4.527 0.000 0.000 0.297 174 F C 2.425 178.005 175.800 -0.366 0.000 1.089 174 F CA 1.292 59.245 58.000 -0.078 0.000 1.377 174 F CB -0.322 38.655 39.000 -0.038 0.000 1.051 174 F HN 0.189 nan 8.300 nan 0.000 0.511 175 K N -1.251 118.910 120.400 -0.399 0.000 2.313 175 K HA 0.017 4.338 4.320 0.000 0.000 0.215 175 K C 1.800 178.114 176.600 -0.477 0.000 1.109 175 K CA 0.185 56.029 56.287 -0.738 0.000 0.895 175 K CB -0.222 31.572 32.500 -1.176 0.000 1.234 175 K HN 0.044 nan 8.250 nan 0.000 0.463 176 H N 0.937 119.927 119.070 -0.133 0.000 2.561 176 H HA -0.005 4.551 4.556 0.000 0.000 0.278 176 H C 1.798 177.041 175.328 -0.142 0.000 1.014 176 H CA 1.299 57.273 56.048 -0.122 0.000 1.211 176 H CB 0.183 29.871 29.762 -0.122 0.000 1.365 176 H HN 0.307 nan 8.280 nan 0.000 0.594 177 S N -1.283 114.396 115.700 -0.035 0.000 2.558 177 S HA 0.188 4.658 4.470 0.000 0.000 0.217 177 S C 1.838 176.428 174.600 -0.017 0.000 0.975 177 S CA 0.557 58.721 58.200 -0.060 0.000 0.912 177 S CB 0.434 63.714 63.200 0.132 0.000 0.776 177 S HN 0.534 nan 8.310 nan 0.000 0.526 178 G N -0.137 108.648 108.800 -0.025 0.000 2.253 178 G HA2 0.300 4.260 3.960 0.000 0.000 0.209 178 G HA3 0.300 4.260 3.960 0.000 0.000 0.209 178 G C 0.725 175.626 174.900 0.000 0.000 0.997 178 G CA -0.173 44.922 45.100 -0.009 0.000 0.640 178 G HN 1.911 nan 8.290 nan 0.000 0.496 179 G N -0.937 107.865 108.800 0.003 0.000 2.576 179 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 179 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 179 G C -0.632 174.283 174.900 0.025 0.000 1.242 179 G CA -0.293 44.820 45.100 0.023 0.000 0.819 179 G HN 1.120 nan 8.290 nan 0.000 0.655 180 L N 0.515 121.757 121.223 0.032 0.000 2.322 180 L HA 0.803 5.144 4.340 0.000 0.000 0.269 180 L C 0.477 177.225 176.870 -0.203 0.000 1.012 180 L CA -1.089 53.717 54.840 -0.058 0.000 0.815 180 L CB 1.982 44.005 42.059 -0.060 0.000 1.295 180 L HN 0.838 nan 8.230 nan 0.000 0.438 181 E N 1.369 121.356 120.200 -0.356 0.000 2.312 181 E HA 0.567 4.917 4.350 0.000 0.000 0.267 181 E C -1.476 174.720 176.600 -0.673 0.000 0.894 181 E CA -1.003 55.017 56.400 -0.634 0.000 0.773 181 E CB 2.975 32.486 29.700 -0.315 0.000 1.241 181 E HN 0.182 nan 8.360 nan 0.000 0.432 182 L N 1.863 122.565 121.223 -0.868 0.000 2.289 182 L HA 0.284 4.625 4.340 0.000 0.000 0.285 182 L C -1.079 175.651 176.870 -0.233 0.000 1.049 182 L CA -0.722 53.808 54.840 -0.518 0.000 0.804 182 L CB 1.709 43.385 42.059 -0.639 0.000 1.195 182 L HN 0.475 nan 8.230 nan 0.000 0.428 183 V N 5.643 125.508 119.914 -0.081 0.000 2.364 183 V HA 0.668 4.788 4.120 0.000 0.000 0.272 183 V C 0.784 176.939 176.094 0.103 0.000 1.036 183 V CA -0.172 62.120 62.300 -0.013 0.000 0.880 183 V CB 0.528 32.337 31.823 -0.024 0.000 0.991 183 V HN 0.919 nan 8.190 nan 0.000 0.460 184 G N 5.519 114.381 108.800 0.104 0.000 2.613 184 G HA2 0.768 4.728 3.960 0.000 0.000 0.303 184 G HA3 0.768 4.728 3.960 0.000 0.000 0.303 184 G C -2.341 172.561 174.900 0.002 0.000 1.312 184 G CA -1.048 44.119 45.100 0.112 0.000 1.036 184 G HN 0.605 nan 8.290 nan 0.000 0.513 185 P HA 0.404 nan 4.420 nan 0.000 0.278 185 P C -2.659 174.496 177.300 -0.242 0.000 1.266 185 P CA -1.183 61.849 63.100 -0.112 0.000 0.807 185 P CB 1.028 32.644 31.700 -0.140 0.000 1.094 186 P HA 0.175 nan 4.420 nan 0.000 0.281 186 P C 0.211 177.266 177.300 -0.408 0.000 1.249 186 P CA -0.031 62.660 63.100 -0.682 0.000 0.810 186 P CB 0.570 31.515 31.700 -1.258 0.000 1.008 187 G N 2.144 110.784 108.800 -0.266 0.000 2.491 187 G HA2 0.289 4.249 3.960 0.000 0.000 0.242 187 G HA3 0.289 4.249 3.960 0.000 0.000 0.242 187 G C -0.562 174.212 174.900 -0.210 0.000 1.266 187 G CA -0.400 44.595 45.100 -0.174 0.000 0.844 187 G HN 0.445 nan 8.290 nan 0.000 0.571 188 K N 0.600 120.899 120.400 -0.169 0.000 2.565 188 K HA 0.504 4.824 4.320 0.000 0.000 0.249 188 K C -1.433 175.163 176.600 -0.007 0.000 0.958 188 K CA -0.614 55.590 56.287 -0.139 0.000 0.806 188 K CB 2.797 35.086 32.500 -0.352 0.000 1.194 188 K HN 0.285 nan 8.250 nan 0.000 0.434 189 V N 2.385 122.351 119.914 0.087 0.000 2.808 189 V HA 0.309 4.429 4.120 0.000 0.000 0.308 189 V C -0.501 175.680 176.094 0.144 0.000 1.099 189 V CA -1.047 61.313 62.300 0.101 0.000 0.920 189 V CB 2.234 34.120 31.823 0.106 0.000 1.014 189 V HN 0.456 nan 8.190 nan 0.000 0.425 190 V N 5.741 125.726 119.914 0.118 0.000 2.465 190 V HA 0.522 4.642 4.120 0.000 0.000 0.279 190 V C 0.062 176.224 176.094 0.113 0.000 1.045 190 V CA -0.260 62.114 62.300 0.124 0.000 0.938 190 V CB 1.293 33.172 31.823 0.094 0.000 0.986 190 V HN 0.773 nan 8.190 nan 0.000 0.467 191 I N 1.618 122.264 120.570 0.126 0.000 2.797 191 I HA 0.660 4.830 4.170 0.000 0.000 0.307 191 I C 0.013 176.176 176.117 0.077 0.000 1.033 191 I CA -1.017 60.344 61.300 0.102 0.000 1.071 191 I CB 1.994 40.064 38.000 0.116 0.000 1.255 191 I HN 0.241 nan 8.210 nan 0.000 0.445 192 K N 3.860 124.291 120.400 0.052 0.000 2.997 192 K HA 0.612 4.932 4.320 0.000 0.000 0.249 192 K C -0.576 176.036 176.600 0.020 0.000 1.284 192 K CA -0.118 56.190 56.287 0.034 0.000 1.245 192 K CB 0.210 32.725 32.500 0.025 0.000 1.670 192 K HN 0.772 nan 8.250 nan 0.000 0.385 193 A N 0.805 123.640 122.820 0.024 0.000 2.515 193 A HA 0.402 4.723 4.320 0.000 0.000 0.296 193 A C -0.408 177.179 177.584 0.005 0.000 1.094 193 A CA -0.818 51.209 52.037 -0.017 0.000 0.718 193 A CB 1.166 20.132 19.000 -0.057 0.000 1.307 193 A HN 0.381 nan 8.150 nan 0.000 0.408 194 N N 1.543 120.211 118.700 -0.053 0.000 2.518 194 N HA -0.001 4.739 4.740 0.000 0.000 0.266 194 N C 1.341 176.811 175.510 -0.066 0.000 1.196 194 N CA -0.027 53.011 53.050 -0.020 0.000 0.947 194 N CB 0.493 38.914 38.487 -0.110 0.000 1.098 194 N HN 0.862 nan 8.380 nan 0.000 0.450 195 W N 4.670 126.031 121.300 0.101 0.000 2.364 195 W HA -0.118 4.543 4.660 0.000 0.000 0.281 195 W C 0.723 177.202 176.519 -0.066 0.000 1.219 195 W CA 0.390 57.782 57.345 0.078 0.000 1.220 195 W CB -0.512 29.100 29.460 0.254 0.000 1.127 195 W HN 0.514 nan 8.180 nan 0.000 0.556 196 K N 0.855 120.726 120.400 -0.881 0.000 2.288 196 K HA 0.001 4.321 4.320 0.000 0.000 0.201 196 K C 2.578 178.843 176.600 -0.560 0.000 1.048 196 K CA 1.237 57.023 56.287 -0.834 0.000 0.956 196 K CB -0.279 31.767 32.500 -0.758 0.000 0.746 196 K HN 0.138 nan 8.250 nan 0.000 0.461 197 A N 2.511 124.970 122.820 -0.602 0.000 1.845 197 A HA -0.086 4.234 4.320 0.000 0.000 0.215 197 A C -0.465 176.813 177.584 -0.510 0.000 1.195 197 A CA 1.107 52.822 52.037 -0.537 0.000 0.616 197 A CB -1.342 17.360 19.000 -0.498 0.000 0.832 197 A HN 0.152 nan 8.150 nan 0.000 0.443 198 P HA -0.047 nan 4.420 nan 0.000 0.219 198 P C 1.546 178.309 177.300 -0.895 0.000 1.150 198 P CA 1.731 64.262 63.100 -0.949 0.000 0.814 198 P CB -0.131 30.425 31.700 -1.907 0.000 0.787 199 A N 1.695 123.985 122.820 -0.884 0.000 1.902 199 A HA -0.216 4.104 4.320 0.000 0.000 0.217 199 A C 2.299 179.517 177.584 -0.611 0.000 1.181 199 A CA 2.017 53.757 52.037 -0.495 0.000 0.623 199 A CB -1.342 17.541 19.000 -0.194 0.000 0.818 199 A HN 0.402 nan 8.150 nan 0.000 0.443 200 E N -0.244 119.486 120.200 -0.784 0.000 2.208 200 E HA -0.207 4.143 4.350 0.000 0.000 0.193 200 E C 1.716 177.879 176.600 -0.727 0.000 0.988 200 E CA 1.313 57.153 56.400 -0.934 0.000 0.828 200 E CB -0.446 28.864 29.700 -0.649 0.000 0.763 200 E HN 0.633 nan 8.360 nan 0.000 0.478 201 N N -0.093 118.357 118.700 -0.416 0.000 2.135 201 N HA -0.132 4.608 4.740 0.000 0.000 0.186 201 N C 1.366 176.790 175.510 -0.144 0.000 1.027 201 N CA 1.222 54.114 53.050 -0.264 0.000 0.849 201 N CB -0.210 38.149 38.487 -0.214 0.000 1.002 201 N HN 0.115 nan 8.380 nan 0.000 0.425 202 F N -0.232 119.603 119.950 -0.191 0.000 2.259 202 F HA 0.051 4.578 4.527 0.000 0.000 0.298 202 F C 2.251 177.984 175.800 -0.112 0.000 1.088 202 F CA 0.388 58.357 58.000 -0.051 0.000 1.358 202 F CB -0.597 38.460 39.000 0.095 0.000 1.040 202 F HN -0.045 nan 8.300 nan 0.000 0.505 203 V N -1.078 118.788 119.914 -0.081 0.000 2.548 203 V HA 0.023 4.143 4.120 0.000 0.000 0.249 203 V C 1.633 177.645 176.094 -0.136 0.000 1.055 203 V CA 1.877 64.103 62.300 -0.125 0.000 1.065 203 V CB -0.211 31.471 31.823 -0.234 0.000 0.681 203 V HN 0.384 nan 8.190 nan 0.000 0.462 204 G N -0.980 107.693 108.800 -0.211 0.000 5.542 204 G HA2 0.116 4.076 3.960 0.000 0.000 0.207 204 G HA3 0.116 4.076 3.960 0.000 0.000 0.207 204 G C -0.607 174.382 174.900 0.148 0.000 0.764 204 G CA -0.008 45.072 45.100 -0.033 0.000 0.692 204 G HN 0.286 nan 8.290 nan 0.000 0.330 205 D N 1.450 121.907 120.400 0.094 0.000 2.540 205 D HA 0.550 5.190 4.640 0.000 0.000 0.251 205 D C 1.336 177.830 176.300 0.323 0.000 1.159 205 D CA 0.006 54.175 54.000 0.281 0.000 0.974 205 D CB 0.996 41.900 40.800 0.173 0.000 0.996 205 D HN 0.137 nan 8.370 nan 0.000 0.512 206 A N 2.843 125.800 122.820 0.227 0.000 2.081 206 A HA -0.132 4.188 4.320 0.000 0.000 0.214 206 A C 1.663 179.381 177.584 0.223 0.000 1.158 206 A CA 0.238 52.365 52.037 0.149 0.000 0.724 206 A CB -0.419 18.602 19.000 0.035 0.000 0.826 206 A HN 0.533 nan 8.150 nan 0.000 0.463 207 Y N 1.733 122.112 120.300 0.131 0.000 2.207 207 Y HA -0.254 4.296 4.550 0.000 0.000 0.287 207 Y C 2.463 178.447 175.900 0.140 0.000 1.156 207 Y CA 1.752 59.913 58.100 0.102 0.000 1.182 207 Y CB -0.604 37.906 38.460 0.083 0.000 0.979 207 Y HN 0.762 nan 8.280 nan 0.000 0.521 208 H N -1.720 117.442 119.070 0.153 0.000 2.529 208 H HA 0.020 4.577 4.556 0.000 0.000 0.277 208 H C 2.069 177.479 175.328 0.137 0.000 0.999 208 H CA 1.215 57.303 56.048 0.067 0.000 1.256 208 H CB -0.794 29.003 29.762 0.057 0.000 1.402 208 H HN 0.213 nan 8.280 nan 0.000 0.566 209 V N 1.649 121.349 119.914 -0.357 0.000 2.287 209 V HA -0.216 3.905 4.120 0.000 0.000 0.248 209 V C 3.061 179.140 176.094 -0.025 0.000 1.053 209 V CA 2.078 64.227 62.300 -0.252 0.000 1.027 209 V CB -1.160 30.585 31.823 -0.130 0.000 0.646 209 V HN 0.659 nan 8.190 nan 0.000 0.447 210 G N -1.888 106.939 108.800 0.045 0.000 2.422 210 G HA2 -0.270 3.691 3.960 0.000 0.000 0.218 210 G HA3 -0.270 3.691 3.960 0.000 0.000 0.218 210 G C 1.497 176.486 174.900 0.148 0.000 1.146 210 G CA 0.739 45.902 45.100 0.105 0.000 0.769 210 G HN 0.590 nan 8.290 nan 0.000 0.547 211 W N 0.677 121.926 121.300 -0.085 0.000 2.560 211 W HA -0.019 4.641 4.660 0.000 0.000 0.303 211 W C 2.538 178.983 176.519 -0.124 0.000 1.151 211 W CA 1.245 58.532 57.345 -0.096 0.000 1.426 211 W CB -0.203 29.190 29.460 -0.112 0.000 1.135 211 W HN 0.172 nan 8.180 nan 0.000 0.522 212 T N -0.177 114.360 114.554 -0.029 0.000 2.665 212 T HA -0.223 4.127 4.350 0.000 0.000 0.268 212 T C 1.017 175.463 174.700 -0.423 0.000 1.035 212 T CA 1.378 63.340 62.100 -0.231 0.000 1.151 212 T CB -0.515 68.257 68.868 -0.161 0.000 0.862 212 T HN 0.143 nan 8.240 nan 0.000 0.438 213 H N 0.001 118.959 119.070 -0.187 0.000 2.507 213 H HA 0.549 5.105 4.556 0.000 0.000 0.294 213 H C 2.034 177.149 175.328 -0.356 0.000 1.064 213 H CA 0.207 56.068 56.048 -0.312 0.000 1.138 213 H CB -0.254 29.287 29.762 -0.369 0.000 1.515 213 H HN 0.335 nan 8.280 nan 0.000 0.547 214 A N 1.279 123.956 122.820 -0.238 0.000 1.903 214 A HA -0.271 4.049 4.320 0.000 0.000 0.219 214 A C 2.613 180.065 177.584 -0.220 0.000 1.191 214 A CA 2.429 54.324 52.037 -0.237 0.000 0.638 214 A CB -0.592 18.184 19.000 -0.373 0.000 0.823 214 A HN 0.518 nan 8.150 nan 0.000 0.451 215 S N -0.943 114.617 115.700 -0.233 0.000 2.383 215 S HA -0.098 4.372 4.470 0.000 0.000 0.227 215 S C 2.017 176.515 174.600 -0.171 0.000 1.026 215 S CA 1.596 59.687 58.200 -0.182 0.000 0.981 215 S CB -0.587 62.516 63.200 -0.162 0.000 0.818 215 S HN 0.454 nan 8.310 nan 0.000 0.472 216 S N 1.991 117.533 115.700 -0.263 0.000 2.377 216 S HA 0.213 4.683 4.470 0.000 0.000 0.223 216 S C 1.809 176.202 174.600 -0.345 0.000 1.030 216 S CA 0.916 58.918 58.200 -0.330 0.000 0.970 216 S CB -0.557 62.041 63.200 -1.004 0.000 0.830 216 S HN 0.403 nan 8.310 nan 0.000 0.473 217 L N 1.251 122.209 121.223 -0.442 0.000 1.955 217 L HA -0.161 4.179 4.340 0.000 0.000 0.213 217 L C 2.760 179.612 176.870 -0.030 0.000 1.072 217 L CA 1.628 56.366 54.840 -0.171 0.000 0.755 217 L CB -0.473 41.521 42.059 -0.110 0.000 0.888 217 L HN 0.239 nan 8.230 nan 0.000 0.432 218 R N -0.438 120.026 120.500 -0.060 0.000 2.103 218 R HA -0.176 4.164 4.340 0.000 0.000 0.242 218 R C 2.338 178.626 176.300 -0.021 0.000 1.142 218 R CA 1.995 58.075 56.100 -0.032 0.000 0.960 218 R CB -0.097 30.168 30.300 -0.059 0.000 0.858 218 R HN 0.280 nan 8.270 nan 0.000 0.439 219 S N -0.976 114.700 115.700 -0.040 0.000 2.395 219 S HA -0.002 4.468 4.470 0.000 0.000 0.225 219 S C 1.706 176.312 174.600 0.010 0.000 1.027 219 S CA 0.992 59.161 58.200 -0.051 0.000 0.965 219 S CB 0.180 63.299 63.200 -0.135 0.000 0.812 219 S HN 0.649 nan 8.310 nan 0.000 0.482 220 G N 0.140 109.018 108.800 0.131 0.000 2.551 220 G HA2 0.039 3.999 3.960 0.000 0.000 0.216 220 G HA3 0.039 3.999 3.960 0.000 0.000 0.216 220 G C 0.194 175.210 174.900 0.193 0.000 1.137 220 G CA 0.129 45.386 45.100 0.261 0.000 0.798 220 G HN 0.500 nan 8.290 nan 0.000 0.536 221 E N 0.115 120.399 120.200 0.141 0.000 2.791 221 E HA -0.211 4.139 4.350 0.000 0.000 0.271 221 E C 0.719 177.391 176.600 0.120 0.000 1.044 221 E CA 0.304 56.767 56.400 0.106 0.000 0.814 221 E CB -1.958 27.787 29.700 0.075 0.000 1.400 221 E HN 0.643 nan 8.360 nan 0.000 0.423 222 S N -0.128 115.679 115.700 0.178 0.000 2.596 222 S HA 0.219 4.689 4.470 0.000 0.000 0.260 222 S C 1.588 176.202 174.600 0.022 0.000 1.336 222 S CA -0.022 58.256 58.200 0.130 0.000 0.993 222 S CB 0.553 63.902 63.200 0.247 0.000 0.923 222 S HN 0.362 nan 8.310 nan 0.000 0.567 223 I N -2.686 117.790 120.570 -0.157 0.000 2.567 223 I HA -0.026 4.145 4.170 0.000 0.000 0.257 223 I C 0.942 176.923 176.117 -0.226 0.000 1.184 223 I CA 1.371 62.513 61.300 -0.265 0.000 1.451 223 I CB -0.676 37.046 38.000 -0.464 0.000 1.089 223 I HN 0.410 nan 8.210 nan 0.000 0.441 224 F N 1.240 121.233 119.950 0.072 0.000 2.692 224 F HA 0.233 4.760 4.527 0.000 0.000 0.303 224 F C 2.290 178.144 175.800 0.091 0.000 1.114 224 F CA -0.214 57.829 58.000 0.072 0.000 1.361 224 F CB -0.835 38.201 39.000 0.060 0.000 1.063 224 F HN -0.034 nan 8.300 nan 0.000 0.550 225 S N -0.179 115.650 115.700 0.214 0.000 2.465 225 S HA -0.179 4.291 4.470 0.000 0.000 0.241 225 S C 2.294 176.963 174.600 0.116 0.000 1.000 225 S CA 1.380 59.669 58.200 0.147 0.000 0.964 225 S CB -0.401 62.861 63.200 0.105 0.000 0.763 225 S HN 0.538 nan 8.310 nan 0.000 0.512 226 S N 1.044 116.822 115.700 0.131 0.000 2.481 226 S HA 0.106 4.576 4.470 0.000 0.000 0.231 226 S C 1.512 176.174 174.600 0.102 0.000 0.996 226 S CA 0.407 58.670 58.200 0.104 0.000 0.942 226 S CB -0.432 62.831 63.200 0.106 0.000 0.768 226 S HN 0.459 nan 8.310 nan 0.000 0.520 227 L N 1.380 122.675 121.223 0.120 0.000 2.395 227 L HA 0.267 4.608 4.340 0.000 0.000 0.218 227 L C 1.551 178.474 176.870 0.089 0.000 1.130 227 L CA 0.140 55.044 54.840 0.106 0.000 0.826 227 L CB -0.800 41.320 42.059 0.102 0.000 0.941 227 L HN 0.349 nan 8.230 nan 0.000 0.451 228 A N 0.809 123.665 122.820 0.060 0.000 2.591 228 A HA 0.240 4.560 4.320 0.000 0.000 0.244 228 A C 1.514 179.119 177.584 0.034 0.000 1.031 228 A CA 0.721 52.765 52.037 0.013 0.000 0.767 228 A CB -0.691 18.301 19.000 -0.013 0.000 0.942 228 A HN 0.637 nan 8.150 nan 0.000 0.514 229 G N 2.670 111.476 108.800 0.009 0.000 2.249 229 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 229 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 229 G C 0.340 175.448 174.900 0.347 0.000 1.036 229 G CA 0.593 45.739 45.100 0.077 0.000 0.824 229 G HN 1.657 nan 8.290 nan 0.000 0.504 230 N N -2.380 116.506 118.700 0.309 0.000 2.710 230 N HA -0.268 4.472 4.740 0.000 0.000 0.249 230 N C 1.597 177.207 175.510 0.167 0.000 1.059 230 N CA 1.815 55.008 53.050 0.238 0.000 0.720 230 N CB -1.264 37.362 38.487 0.232 0.000 0.983 230 N HN 1.448 nan 8.380 nan 0.000 0.544 231 A N -0.987 121.915 122.820 0.136 0.000 1.929 231 A HA 0.379 4.700 4.320 0.000 0.000 0.216 231 A C 1.069 178.703 177.584 0.084 0.000 1.176 231 A CA 1.600 53.697 52.037 0.101 0.000 0.628 231 A CB 0.210 19.257 19.000 0.079 0.000 0.816 231 A HN 0.610 nan 8.150 nan 0.000 0.444 232 A N -0.488 122.384 122.820 0.087 0.000 2.343 232 A HA 0.585 4.905 4.320 0.000 0.000 0.308 232 A C -0.302 177.328 177.584 0.078 0.000 1.092 232 A CA -0.664 51.419 52.037 0.077 0.000 0.751 232 A CB 0.505 19.551 19.000 0.077 0.000 1.203 232 A HN 0.994 nan 8.150 nan 0.000 0.452 233 L N 3.778 125.041 121.223 0.066 0.000 2.540 233 L HA 0.438 4.779 4.340 0.000 0.000 0.276 233 L C -2.101 174.808 176.870 0.066 0.000 1.212 233 L CA -0.735 54.141 54.840 0.060 0.000 0.893 233 L CB 0.159 42.247 42.059 0.048 0.000 1.138 233 L HN 0.422 nan 8.230 nan 0.000 0.491 234 P HA 0.394 nan 4.420 nan 0.000 0.279 234 P C -2.546 174.796 177.300 0.070 0.000 1.239 234 P CA -1.341 61.802 63.100 0.072 0.000 0.789 234 P CB 0.054 31.787 31.700 0.056 0.000 0.933 235 P HA 0.065 nan 4.420 nan 0.000 0.269 235 P C -0.118 177.230 177.300 0.079 0.000 1.217 235 P CA -0.029 63.118 63.100 0.080 0.000 0.783 235 P CB 0.309 32.065 31.700 0.094 0.000 0.898 236 E N 0.872 121.112 120.200 0.067 0.000 2.414 236 E HA 0.302 4.653 4.350 0.000 0.000 0.263 236 E C 1.083 177.739 176.600 0.093 0.000 1.000 236 E CA 1.078 57.517 56.400 0.065 0.000 0.914 236 E CB -0.640 29.090 29.700 0.049 0.000 0.948 236 E HN 0.718 nan 8.360 nan 0.000 0.444 237 G N 2.967 111.836 108.800 0.115 0.000 2.160 237 G HA2 -0.306 3.655 3.960 0.000 0.000 0.251 237 G HA3 -0.306 3.655 3.960 0.000 0.000 0.251 237 G C 0.790 175.869 174.900 0.298 0.000 1.008 237 G CA 0.569 45.777 45.100 0.179 0.000 0.724 237 G HN 0.807 nan 8.290 nan 0.000 0.514 238 A N -1.059 121.907 122.820 0.243 0.000 2.167 238 A HA 0.612 4.933 4.320 0.000 0.000 0.214 238 A C 1.745 179.506 177.584 0.296 0.000 1.151 238 A CA 1.865 54.075 52.037 0.288 0.000 0.735 238 A CB 0.051 19.148 19.000 0.162 0.000 0.802 238 A HN 2.313 nan 8.150 nan 0.000 0.467 239 G N -1.797 107.115 108.800 0.186 0.000 2.325 239 G HA2 0.494 4.454 3.960 0.000 0.000 0.295 239 G HA3 0.494 4.454 3.960 0.000 0.000 0.295 239 G C -1.437 173.386 174.900 -0.129 0.000 1.274 239 G CA -0.028 44.962 45.100 -0.184 0.000 0.857 239 G HN 0.909 nan 8.290 nan 0.000 0.499 240 L N -3.117 117.956 121.223 -0.250 0.000 2.654 240 L HA 0.870 5.210 4.340 0.000 0.000 0.257 240 L C -1.150 175.625 176.870 -0.159 0.000 1.093 240 L CA -1.243 53.498 54.840 -0.165 0.000 0.903 240 L CB 0.646 42.592 42.059 -0.189 0.000 1.520 240 L HN 0.792 nan 8.230 nan 0.000 0.402 241 Q N 1.004 120.743 119.800 -0.103 0.000 2.413 241 Q HA 0.850 5.190 4.340 0.000 0.000 0.276 241 Q C -0.929 175.022 176.000 -0.081 0.000 1.099 241 Q CA -0.649 55.103 55.803 -0.085 0.000 0.814 241 Q CB 2.954 31.684 28.738 -0.012 0.000 1.379 241 Q HN 0.722 nan 8.270 nan 0.000 0.436 242 M N -1.389 118.145 119.600 -0.111 0.000 2.618 242 M HA 0.825 5.306 4.480 0.000 0.000 0.281 242 M C -0.994 175.313 176.300 0.012 0.000 1.267 242 M CA -0.443 54.818 55.300 -0.064 0.000 0.845 242 M CB 2.255 34.717 32.600 -0.229 0.000 1.732 242 M HN 0.460 nan 8.290 nan 0.000 0.461 243 T N -0.053 114.575 114.554 0.122 0.000 2.816 243 T HA 0.943 5.293 4.350 0.000 0.000 0.299 243 T C -1.399 173.446 174.700 0.241 0.000 1.230 243 T CA 0.094 62.292 62.100 0.164 0.000 1.007 243 T CB 1.364 70.353 68.868 0.201 0.000 1.289 243 T HN 1.390 nan 8.240 nan 0.000 0.508 244 S N 0.981 116.748 115.700 0.111 0.000 2.697 244 S HA 0.497 4.967 4.470 0.000 0.000 0.289 244 S C 0.916 175.138 174.600 -0.631 0.000 1.149 244 S CA -0.880 57.255 58.200 -0.108 0.000 0.850 244 S CB 1.749 64.902 63.200 -0.079 0.000 1.151 244 S HN 0.866 nan 8.310 nan 0.000 0.491 245 K N -0.289 119.290 120.400 -1.368 0.000 2.063 245 K HA -0.109 4.211 4.320 0.000 0.000 0.208 245 K C 0.676 176.712 176.600 -0.940 0.000 1.048 245 K CA 1.700 56.925 56.287 -1.771 0.000 0.928 245 K CB -0.365 31.037 32.500 -1.831 0.000 0.713 245 K HN 0.745 nan 8.250 nan 0.000 0.442 246 Y N -0.878 119.129 120.300 -0.489 0.000 2.461 246 Y HA 0.166 4.716 4.550 0.000 0.000 0.277 246 Y C 1.335 176.829 175.900 -0.677 0.000 1.182 246 Y CA 0.296 58.119 58.100 -0.462 0.000 1.276 246 Y CB 1.101 39.196 38.460 -0.607 0.000 1.087 246 Y HN 0.410 nan 8.280 nan 0.000 0.519 247 G N -0.900 107.652 108.800 -0.412 0.000 2.238 247 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 247 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 247 G C 0.351 175.276 174.900 0.040 0.000 0.996 247 G CA 0.013 44.902 45.100 -0.352 0.000 0.632 247 G HN 0.198 nan 8.290 nan 0.000 0.503 248 S N 0.662 116.358 115.700 -0.006 0.000 2.576 248 S HA 0.604 5.074 4.470 0.000 0.000 0.276 248 S C 0.618 175.260 174.600 0.071 0.000 1.339 248 S CA 0.663 58.912 58.200 0.082 0.000 1.039 248 S CB 1.436 64.621 63.200 -0.025 0.000 0.902 248 S HN 1.679 nan 8.310 nan 0.000 0.516 249 G N 1.010 109.858 108.800 0.081 0.000 2.623 249 G HA2 0.668 4.629 3.960 0.000 0.000 0.290 249 G HA3 0.668 4.629 3.960 0.000 0.000 0.290 249 G C -1.337 173.557 174.900 -0.011 0.000 1.437 249 G CA -0.859 44.264 45.100 0.038 0.000 0.798 249 G HN 0.767 nan 8.290 nan 0.000 0.488 250 M N -0.435 119.121 119.600 -0.072 0.000 2.694 250 M HA 0.690 5.170 4.480 0.000 0.000 0.276 250 M C -0.523 175.699 176.300 -0.129 0.000 1.167 250 M CA -0.834 54.410 55.300 -0.093 0.000 0.849 250 M CB 1.603 34.138 32.600 -0.110 0.000 1.705 250 M HN 1.147 nan 8.290 nan 0.000 0.504 251 G N 1.022 109.761 108.800 -0.101 0.000 2.400 251 G HA2 0.645 4.605 3.960 0.000 0.000 0.301 251 G HA3 0.645 4.605 3.960 0.000 0.000 0.301 251 G C -1.260 173.551 174.900 -0.147 0.000 1.154 251 G CA -0.717 44.316 45.100 -0.112 0.000 0.852 251 G HN 0.620 nan 8.290 nan 0.000 0.511 252 V N 2.275 122.062 119.914 -0.212 0.000 2.483 252 V HA 0.386 4.506 4.120 0.000 0.000 0.297 252 V C -0.858 175.034 176.094 -0.335 0.000 1.027 252 V CA -0.715 61.405 62.300 -0.300 0.000 0.855 252 V CB 1.599 33.127 31.823 -0.492 0.000 0.995 252 V HN 0.516 nan 8.190 nan 0.000 0.424 253 L N 4.706 125.814 121.223 -0.192 0.000 2.366 253 L HA 0.511 4.852 4.340 0.000 0.000 0.266 253 L C -0.434 176.479 176.870 0.073 0.000 1.010 253 L CA -0.305 54.488 54.840 -0.079 0.000 0.879 253 L CB 0.968 42.998 42.059 -0.048 0.000 1.228 253 L HN 0.647 nan 8.230 nan 0.000 0.439 254 W N 4.147 125.539 121.300 0.152 0.000 2.409 254 W HA 0.007 4.667 4.660 0.000 0.000 0.338 254 W C 1.027 177.659 176.519 0.189 0.000 1.273 254 W CA 0.241 57.684 57.345 0.164 0.000 1.299 254 W CB 0.315 29.854 29.460 0.131 0.000 1.192 254 W HN 0.695 nan 8.180 nan 0.000 0.565 255 D N 0.542 121.227 120.400 0.476 0.000 2.978 255 D HA -0.169 4.472 4.640 0.000 0.000 0.205 255 D C 1.036 177.499 176.300 0.273 0.000 1.093 255 D CA 1.673 55.869 54.000 0.326 0.000 1.006 255 D CB -1.655 39.302 40.800 0.261 0.000 1.116 255 D HN 0.678 nan 8.370 nan 0.000 0.419 256 G N 0.256 109.241 108.800 0.308 0.000 3.353 256 G HA2 0.090 4.050 3.960 0.000 0.000 0.247 256 G HA3 0.090 4.050 3.960 0.000 0.000 0.247 256 G C 0.783 175.779 174.900 0.160 0.000 1.025 256 G CA -0.155 45.061 45.100 0.194 0.000 1.863 256 G HN 0.361 nan 8.290 nan 0.000 0.635 257 Y N 1.571 121.908 120.300 0.062 0.000 2.315 257 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 257 Y C 2.710 178.647 175.900 0.061 0.000 1.154 257 Y CA 1.964 60.095 58.100 0.052 0.000 1.229 257 Y CB 0.312 38.793 38.460 0.034 0.000 0.980 257 Y HN 0.428 nan 8.280 nan 0.000 0.540 258 S N -1.119 114.595 115.700 0.023 0.000 2.528 258 S HA 0.272 4.742 4.470 0.000 0.000 0.219 258 S C 1.699 176.244 174.600 -0.092 0.000 0.985 258 S CA 0.301 58.503 58.200 0.004 0.000 0.914 258 S CB -0.774 62.446 63.200 0.034 0.000 0.776 258 S HN 0.795 nan 8.310 nan 0.000 0.526 259 G N 1.919 110.584 108.800 -0.226 0.000 2.634 259 G HA2 -0.403 3.558 3.960 0.000 0.000 0.309 259 G HA3 -0.403 3.558 3.960 0.000 0.000 0.309 259 G C 0.902 175.550 174.900 -0.420 0.000 1.265 259 G CA 1.694 46.609 45.100 -0.308 0.000 0.998 259 G HN 1.391 nan 8.290 nan 0.000 0.551 260 V N -1.211 118.379 119.914 -0.539 0.000 3.573 260 V HA 0.237 4.357 4.120 0.000 0.000 0.270 260 V C 1.185 177.041 176.094 -0.397 0.000 1.221 260 V CA 1.387 63.283 62.300 -0.673 0.000 1.163 260 V CB -0.784 30.239 31.823 -1.333 0.000 0.847 260 V HN 0.664 nan 8.190 nan 0.000 0.468 261 H N 1.884 120.881 119.070 -0.121 0.000 3.004 261 H HA 0.335 4.891 4.556 0.000 0.000 0.316 261 H C 0.872 176.236 175.328 0.059 0.000 1.014 261 H CA 0.373 56.407 56.048 -0.022 0.000 1.454 261 H CB 0.763 30.501 29.762 -0.041 0.000 1.472 261 H HN 0.424 nan 8.280 nan 0.000 0.571 262 S N 1.650 117.508 115.700 0.264 0.000 2.572 262 S HA 0.078 4.549 4.470 0.000 0.000 0.267 262 S C 1.650 176.342 174.600 0.154 0.000 1.361 262 S CA -0.084 58.257 58.200 0.235 0.000 1.009 262 S CB 0.729 64.087 63.200 0.262 0.000 0.888 262 S HN 0.795 nan 8.310 nan 0.000 0.553 263 A N 1.843 124.735 122.820 0.121 0.000 1.997 263 A HA -0.234 4.086 4.320 0.000 0.000 0.221 263 A C 1.692 179.318 177.584 0.070 0.000 1.172 263 A CA 2.182 54.269 52.037 0.083 0.000 0.645 263 A CB -1.060 17.981 19.000 0.068 0.000 0.813 263 A HN 0.928 nan 8.150 nan 0.000 0.454 264 D N -0.256 120.187 120.400 0.072 0.000 2.271 264 D HA -0.147 4.494 4.640 0.000 0.000 0.207 264 D C 1.327 177.651 176.300 0.039 0.000 0.983 264 D CA 1.230 55.260 54.000 0.051 0.000 0.878 264 D CB -0.426 40.403 40.800 0.047 0.000 0.920 264 D HN 0.501 nan 8.370 nan 0.000 0.479 265 L N -0.421 120.830 121.223 0.046 0.000 2.731 265 L HA 0.165 4.506 4.340 0.000 0.000 0.240 265 L C 1.984 178.884 176.870 0.049 0.000 1.120 265 L CA -0.109 54.743 54.840 0.020 0.000 0.913 265 L CB 0.639 42.675 42.059 -0.039 0.000 1.213 265 L HN -0.104 nan 8.230 nan 0.000 0.515 266 V N 1.258 121.213 119.914 0.067 0.000 2.255 266 V HA -0.177 3.943 4.120 0.000 0.000 0.247 266 V C -0.244 175.900 176.094 0.083 0.000 1.051 266 V CA 2.169 64.513 62.300 0.073 0.000 1.018 266 V CB -1.265 30.590 31.823 0.053 0.000 0.641 266 V HN 0.323 nan 8.190 nan 0.000 0.445 267 P HA -0.147 nan 4.420 nan 0.000 0.215 267 P C 1.627 178.981 177.300 0.088 0.000 1.157 267 P CA 1.432 64.574 63.100 0.070 0.000 0.868 267 P CB 0.013 31.745 31.700 0.053 0.000 0.788 268 E N -0.667 119.583 120.200 0.084 0.000 2.051 268 E HA -0.144 4.206 4.350 0.000 0.000 0.192 268 E C 2.059 178.764 176.600 0.175 0.000 0.991 268 E CA 0.928 57.391 56.400 0.104 0.000 0.799 268 E CB -0.628 29.109 29.700 0.061 0.000 0.748 268 E HN 0.179 nan 8.360 nan 0.000 0.449 269 L N 0.239 121.574 121.223 0.186 0.000 1.994 269 L HA -0.216 4.124 4.340 0.000 0.000 0.208 269 L C 2.562 179.683 176.870 0.419 0.000 1.071 269 L CA 0.793 55.848 54.840 0.358 0.000 0.745 269 L CB -0.374 41.852 42.059 0.278 0.000 0.892 269 L HN 0.256 nan 8.230 nan 0.000 0.431 270 M N -0.523 119.242 119.600 0.275 0.000 2.202 270 M HA -0.181 4.299 4.480 0.000 0.000 0.262 270 M C 2.438 178.789 176.300 0.086 0.000 1.063 270 M CA 1.878 57.286 55.300 0.180 0.000 1.097 270 M CB -1.394 31.280 32.600 0.123 0.000 1.382 270 M HN 0.326 nan 8.290 nan 0.000 0.413 271 A N -0.663 122.224 122.820 0.111 0.000 1.872 271 A HA -0.141 4.179 4.320 0.000 0.000 0.214 271 A C 2.120 179.737 177.584 0.056 0.000 1.187 271 A CA 0.935 53.015 52.037 0.072 0.000 0.614 271 A CB -0.948 18.105 19.000 0.089 0.000 0.826 271 A HN 0.383 nan 8.150 nan 0.000 0.442 272 F N 1.140 121.091 119.950 0.001 0.000 2.051 272 F HA -0.055 4.473 4.527 0.000 0.000 0.296 272 F C 2.403 178.126 175.800 -0.127 0.000 1.122 272 F CA 1.865 59.863 58.000 -0.004 0.000 1.201 272 F CB -0.714 38.343 39.000 0.095 0.000 0.978 272 F HN 0.217 nan 8.300 nan 0.000 0.472 273 G N -0.608 108.013 108.800 -0.298 0.000 2.440 273 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 273 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 273 G C 1.908 176.629 174.900 -0.299 0.000 1.154 273 G CA 0.731 45.339 45.100 -0.820 0.000 0.767 273 G HN 0.642 nan 8.290 nan 0.000 0.552 274 G N 1.055 109.730 108.800 -0.208 0.000 2.422 274 G HA2 0.036 3.996 3.960 0.000 0.000 0.218 274 G HA3 0.036 3.996 3.960 0.000 0.000 0.218 274 G C 2.042 176.878 174.900 -0.107 0.000 1.146 274 G CA 1.527 46.569 45.100 -0.096 0.000 0.769 274 G HN 0.657 nan 8.290 nan 0.000 0.547 275 A N 0.523 123.248 122.820 -0.159 0.000 1.902 275 A HA 0.002 4.322 4.320 0.000 0.000 0.217 275 A C 2.213 179.662 177.584 -0.225 0.000 1.181 275 A CA 2.114 54.042 52.037 -0.182 0.000 0.623 275 A CB -0.373 18.497 19.000 -0.218 0.000 0.818 275 A HN 0.404 nan 8.150 nan 0.000 0.443 276 K N -0.557 119.661 120.400 -0.304 0.000 2.062 276 K HA -0.186 4.134 4.320 0.000 0.000 0.205 276 K C 2.352 178.787 176.600 -0.275 0.000 1.051 276 K CA 1.418 57.499 56.287 -0.342 0.000 0.941 276 K CB -0.211 32.021 32.500 -0.447 0.000 0.719 276 K HN 0.632 nan 8.250 nan 0.000 0.440 277 Q N 0.958 120.680 119.800 -0.130 0.000 2.077 277 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 277 Q C 1.667 177.621 176.000 -0.076 0.000 0.989 277 Q CA 2.083 57.865 55.803 -0.035 0.000 0.853 277 Q CB -0.042 28.752 28.738 0.093 0.000 0.907 277 Q HN 0.378 nan 8.270 nan 0.000 0.418 278 E N -0.157 119.994 120.200 -0.081 0.000 2.070 278 E HA -0.214 4.136 4.350 0.000 0.000 0.197 278 E C 2.139 178.686 176.600 -0.089 0.000 1.004 278 E CA 1.605 57.961 56.400 -0.074 0.000 0.805 278 E CB 0.028 29.685 29.700 -0.071 0.000 0.744 278 E HN 0.364 nan 8.360 nan 0.000 0.451 279 R N 0.031 120.459 120.500 -0.119 0.000 2.148 279 R HA -0.047 4.293 4.340 0.000 0.000 0.227 279 R C 2.346 178.572 176.300 -0.123 0.000 1.103 279 R CA 0.664 56.694 56.100 -0.117 0.000 0.983 279 R CB -0.149 30.072 30.300 -0.132 0.000 0.874 279 R HN 0.228 nan 8.270 nan 0.000 0.451 280 L N 0.798 121.931 121.223 -0.151 0.000 2.179 280 L HA -0.091 4.249 4.340 0.000 0.000 0.208 280 L C 1.694 178.494 176.870 -0.116 0.000 1.096 280 L CA 0.594 55.340 54.840 -0.157 0.000 0.779 280 L CB -0.452 41.484 42.059 -0.206 0.000 0.922 280 L HN 0.162 nan 8.230 nan 0.000 0.443 281 N N 0.909 119.559 118.700 -0.084 0.000 2.096 281 N HA -0.245 4.495 4.740 0.000 0.000 0.195 281 N C 1.675 177.145 175.510 -0.066 0.000 1.017 281 N CA 1.554 54.568 53.050 -0.060 0.000 0.870 281 N CB -0.168 38.292 38.487 -0.045 0.000 1.024 281 N HN 0.376 nan 8.380 nan 0.000 0.434 282 K N 0.247 120.605 120.400 -0.071 0.000 2.296 282 K HA 0.020 4.341 4.320 0.000 0.000 0.200 282 K C 1.400 177.954 176.600 -0.076 0.000 1.048 282 K CA 0.616 56.865 56.287 -0.064 0.000 0.966 282 K CB 0.250 32.715 32.500 -0.058 0.000 0.754 282 K HN 0.177 nan 8.250 nan 0.000 0.466 283 E N 0.321 120.460 120.200 -0.102 0.000 2.166 283 E HA -0.001 4.350 4.350 0.000 0.000 0.192 283 E C 1.841 178.339 176.600 -0.170 0.000 0.967 283 E CA 0.876 57.202 56.400 -0.123 0.000 0.840 283 E CB 0.422 30.041 29.700 -0.136 0.000 0.795 283 E HN 0.433 nan 8.360 nan 0.000 0.470 284 I N -4.031 116.422 120.570 -0.196 0.000 4.338 284 I HA 0.489 4.660 4.170 0.000 0.000 0.329 284 I C 0.626 176.661 176.117 -0.137 0.000 1.378 284 I CA 0.041 61.197 61.300 -0.240 0.000 1.170 284 I CB 1.142 38.884 38.000 -0.431 0.000 1.206 284 I HN -0.015 nan 8.210 nan 0.000 0.432 285 G N 1.813 110.557 108.800 -0.094 0.000 2.650 285 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 285 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 285 G C -0.497 174.386 174.900 -0.029 0.000 1.205 285 G CA -0.056 45.015 45.100 -0.049 0.000 0.781 285 G HN 0.118 nan 8.290 nan 0.000 0.648 286 D N -0.342 120.050 120.400 -0.013 0.000 2.104 286 D HA -0.107 4.533 4.640 0.000 0.000 0.194 286 D C 2.779 179.100 176.300 0.035 0.000 0.994 286 D CA 1.765 55.766 54.000 0.001 0.000 0.830 286 D CB -0.204 40.591 40.800 -0.009 0.000 0.959 286 D HN 0.389 nan 8.370 nan 0.000 0.452 287 V N 1.096 121.041 119.914 0.051 0.000 2.233 287 V HA -0.258 3.862 4.120 0.000 0.000 0.247 287 V C 2.485 178.687 176.094 0.180 0.000 1.050 287 V CA 1.832 64.212 62.300 0.133 0.000 1.010 287 V CB -0.382 31.528 31.823 0.145 0.000 0.637 287 V HN 0.168 nan 8.190 nan 0.000 0.444 288 R N 0.180 120.714 120.500 0.057 0.000 2.075 288 R HA -0.077 4.263 4.340 0.000 0.000 0.232 288 R C 2.433 178.761 176.300 0.046 0.000 1.126 288 R CA 1.363 57.424 56.100 -0.065 0.000 0.963 288 R CB -0.691 29.464 30.300 -0.241 0.000 0.858 288 R HN 0.528 nan 8.270 nan 0.000 0.435 289 A N 1.398 124.243 122.820 0.042 0.000 1.978 289 A HA -0.208 4.112 4.320 0.000 0.000 0.220 289 A C 2.164 179.881 177.584 0.222 0.000 1.170 289 A CA 1.429 53.519 52.037 0.088 0.000 0.636 289 A CB -0.458 18.548 19.000 0.011 0.000 0.810 289 A HN 0.230 nan 8.150 nan 0.000 0.448 290 R N -0.573 120.061 120.500 0.224 0.000 2.093 290 R HA -0.007 4.334 4.340 0.000 0.000 0.224 290 R C 1.849 178.417 176.300 0.448 0.000 1.101 290 R CA 1.025 57.309 56.100 0.306 0.000 0.979 290 R CB -0.221 30.234 30.300 0.257 0.000 0.877 290 R HN 0.447 nan 8.270 nan 0.000 0.441 291 I N 0.916 121.769 120.570 0.471 0.000 2.194 291 I HA -0.332 3.838 4.170 0.000 0.000 0.246 291 I C 2.199 178.487 176.117 0.284 0.000 1.093 291 I CA 1.430 62.957 61.300 0.378 0.000 1.355 291 I CB -1.157 36.988 38.000 0.242 0.000 1.046 291 I HN 0.284 nan 8.210 nan 0.000 0.413 292 Y N 3.342 123.745 120.300 0.172 0.000 2.114 292 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 292 Y C 2.116 178.171 175.900 0.258 0.000 1.165 292 Y CA 2.033 60.238 58.100 0.175 0.000 1.148 292 Y CB -0.332 38.201 38.460 0.121 0.000 0.972 292 Y HN 0.241 nan 8.280 nan 0.000 0.504 293 R N 0.406 120.884 120.500 -0.036 0.000 2.586 293 R HA 0.392 4.732 4.340 0.000 0.000 0.306 293 R C -0.757 175.682 176.300 0.232 0.000 1.079 293 R CA -0.037 56.055 56.100 -0.014 0.000 1.083 293 R CB -0.418 29.855 30.300 -0.045 0.000 1.306 293 R HN 0.002 nan 8.270 nan 0.000 0.567 294 S N 0.296 116.125 115.700 0.214 0.000 2.501 294 S HA 0.201 4.671 4.470 0.000 0.000 0.301 294 S C -1.086 173.619 174.600 0.174 0.000 1.096 294 S CA -0.707 57.638 58.200 0.241 0.000 1.063 294 S CB 0.970 64.312 63.200 0.237 0.000 1.042 294 S HN 0.372 nan 8.310 nan 0.000 0.494 295 H N 3.332 122.459 119.070 0.095 0.000 2.878 295 H HA 0.281 4.837 4.556 0.000 0.000 0.290 295 H C -1.067 174.253 175.328 -0.013 0.000 1.065 295 H CA -0.017 56.063 56.048 0.053 0.000 1.477 295 H CB 0.101 29.960 29.762 0.161 0.000 1.484 295 H HN 0.423 nan 8.280 nan 0.000 0.504 296 L N 6.475 127.590 121.223 -0.180 0.000 2.287 296 L HA 0.196 4.536 4.340 0.000 0.000 0.287 296 L C 0.338 177.092 176.870 -0.193 0.000 1.022 296 L CA -0.903 53.863 54.840 -0.123 0.000 0.814 296 L CB 1.135 43.178 42.059 -0.026 0.000 1.217 296 L HN 0.651 nan 8.230 nan 0.000 0.420 297 N N 3.166 121.796 118.700 -0.116 0.000 2.485 297 N HA 0.248 4.988 4.740 0.000 0.000 0.243 297 N C -1.112 174.387 175.510 -0.018 0.000 0.987 297 N CA -0.443 52.557 53.050 -0.083 0.000 0.940 297 N CB 1.863 40.291 38.487 -0.099 0.000 1.122 297 N HN 0.495 nan 8.380 nan 0.000 0.509 298 C N 1.998 121.321 119.300 0.038 0.000 2.563 298 C HA 0.672 5.132 4.460 0.000 0.000 0.314 298 C C -0.340 174.702 174.990 0.086 0.000 1.199 298 C CA 0.020 59.059 59.018 0.035 0.000 1.564 298 C CB 1.146 28.890 27.740 0.007 0.000 2.173 298 C HN 0.768 nan 8.230 nan 0.000 0.485 299 T N 4.254 118.860 114.554 0.087 0.000 2.792 299 T HA 0.447 4.797 4.350 0.000 0.000 0.280 299 T C -0.618 174.170 174.700 0.147 0.000 0.990 299 T CA -0.231 61.949 62.100 0.133 0.000 0.960 299 T CB 1.373 70.335 68.868 0.157 0.000 0.939 299 T HN 0.590 nan 8.240 nan 0.000 0.439 300 V N 4.945 124.937 119.914 0.129 0.000 2.353 300 V HA 0.289 4.409 4.120 0.000 0.000 0.264 300 V C 0.177 176.449 176.094 0.296 0.000 1.049 300 V CA -0.838 61.552 62.300 0.149 0.000 0.896 300 V CB -0.218 31.662 31.823 0.096 0.000 1.025 300 V HN 0.848 nan 8.190 nan 0.000 0.475 301 F N 9.666 129.715 119.950 0.165 0.000 2.629 301 F HA 0.154 4.681 4.527 0.000 0.000 0.377 301 F C -1.072 174.883 175.800 0.258 0.000 1.101 301 F CA -0.775 57.344 58.000 0.198 0.000 1.301 301 F CB 1.142 40.152 39.000 0.017 0.000 1.062 301 F HN 0.391 nan 8.300 nan 0.000 0.583 302 P HA -0.026 nan 4.420 nan 0.000 0.226 302 P C -0.346 177.006 177.300 0.087 0.000 1.160 302 P CA 0.835 63.546 63.100 -0.648 0.000 0.837 302 P CB 0.223 31.265 31.700 -1.096 0.000 0.860 303 N N -0.538 118.244 118.700 0.137 0.000 2.451 303 N HA 0.050 4.790 4.740 0.000 0.000 0.271 303 N C -0.798 174.860 175.510 0.246 0.000 1.410 303 N CA -0.323 52.954 53.050 0.377 0.000 0.884 303 N CB -0.861 37.796 38.487 0.282 0.000 1.332 303 N HN 0.070 nan 8.380 nan 0.000 0.498 304 N N 0.125 118.908 118.700 0.137 0.000 2.354 304 N HA 0.342 5.083 4.740 0.000 0.000 0.287 304 N C -1.325 174.082 175.510 -0.173 0.000 1.016 304 N CA -0.133 52.833 53.050 -0.140 0.000 0.871 304 N CB 1.305 39.784 38.487 -0.013 0.000 1.299 304 N HN -0.009 nan 8.380 nan 0.000 0.482 305 S N 2.583 118.019 115.700 -0.441 0.000 2.632 305 S HA 0.745 5.215 4.470 0.000 0.000 0.289 305 S C -0.732 173.603 174.600 -0.441 0.000 1.115 305 S CA -0.794 57.251 58.200 -0.259 0.000 0.889 305 S CB 1.821 64.989 63.200 -0.054 0.000 1.116 305 S HN 0.728 nan 8.310 nan 0.000 0.486 306 M N 0.433 119.974 119.600 -0.100 0.000 2.694 306 M HA 0.552 5.032 4.480 0.000 0.000 0.276 306 M C -2.506 173.833 176.300 0.064 0.000 1.167 306 M CA -0.795 54.471 55.300 -0.056 0.000 0.849 306 M CB 1.174 33.770 32.600 -0.007 0.000 1.705 306 M HN 0.462 nan 8.290 nan 0.000 0.504 307 L N 2.672 123.875 121.223 -0.034 0.000 2.401 307 L HA 0.449 4.789 4.340 0.000 0.000 0.263 307 L C 0.273 176.977 176.870 -0.278 0.000 1.004 307 L CA -0.713 53.977 54.840 -0.250 0.000 0.881 307 L CB 1.752 43.604 42.059 -0.345 0.000 1.219 307 L HN 0.971 nan 8.230 nan 0.000 0.441 308 T N -2.763 111.641 114.554 -0.249 0.000 2.856 308 T HA 0.243 4.593 4.350 0.000 0.000 0.306 308 T C 1.180 175.718 174.700 -0.271 0.000 1.062 308 T CA 0.058 62.064 62.100 -0.157 0.000 1.083 308 T CB 1.483 70.338 68.868 -0.021 0.000 0.984 308 T HN 0.851 nan 8.240 nan 0.000 0.542 309 C N 0.710 119.880 119.300 -0.217 0.000 5.885 309 C HA -0.262 4.198 4.460 0.000 0.000 0.328 309 C C 2.787 177.654 174.990 -0.206 0.000 2.432 309 C CA 1.083 59.897 59.018 -0.340 0.000 2.196 309 C CB -2.237 25.366 27.740 -0.228 0.000 3.235 309 C HN 1.006 nan 8.230 nan 0.000 0.261 310 S N -0.037 115.591 115.700 -0.121 0.000 2.382 310 S HA 0.224 4.694 4.470 0.000 0.000 0.228 310 S C 1.639 176.245 174.600 0.011 0.000 1.027 310 S CA 2.537 60.632 58.200 -0.176 0.000 0.991 310 S CB -0.386 62.683 63.200 -0.219 0.000 0.823 310 S HN 2.170 nan 8.310 nan 0.000 0.469 311 G N 0.405 109.171 108.800 -0.057 0.000 2.132 311 G HA2 -0.219 3.742 3.960 0.000 0.000 0.228 311 G HA3 -0.219 3.742 3.960 0.000 0.000 0.228 311 G C 0.010 174.926 174.900 0.028 0.000 1.000 311 G CA 0.092 45.191 45.100 -0.003 0.000 0.693 311 G HN 0.436 nan 8.290 nan 0.000 0.515 312 V N 0.295 120.192 119.914 -0.029 0.000 2.498 312 V HA 0.704 4.824 4.120 0.000 0.000 0.279 312 V C -0.033 176.113 176.094 0.087 0.000 1.048 312 V CA -0.297 61.998 62.300 -0.009 0.000 0.967 312 V CB 1.466 33.162 31.823 -0.211 0.000 0.988 312 V HN 0.347 nan 8.190 nan 0.000 0.473 313 F N 5.257 125.177 119.950 -0.050 0.000 2.562 313 F HA 0.595 5.123 4.527 0.000 0.000 0.319 313 F C -0.176 175.547 175.800 -0.129 0.000 1.154 313 F CA -0.617 57.331 58.000 -0.087 0.000 0.931 313 F CB 1.391 40.372 39.000 -0.031 0.000 1.198 313 F HN 0.291 nan 8.300 nan 0.000 0.444 314 K N 5.284 125.299 120.400 -0.641 0.000 2.316 314 K HA 0.697 5.017 4.320 0.000 0.000 0.251 314 K C -1.493 174.559 176.600 -0.914 0.000 0.934 314 K CA -0.903 54.902 56.287 -0.803 0.000 0.802 314 K CB 2.750 34.369 32.500 -1.467 0.000 1.171 314 K HN 0.366 nan 8.250 nan 0.000 0.426 315 V N 2.029 121.562 119.914 -0.635 0.000 2.409 315 V HA 0.333 4.454 4.120 0.000 0.000 0.291 315 V C -1.016 174.767 176.094 -0.518 0.000 1.020 315 V CA -0.974 61.014 62.300 -0.520 0.000 0.848 315 V CB 1.041 32.721 31.823 -0.238 0.000 0.990 315 V HN 0.674 nan 8.190 nan 0.000 0.430 316 W N 3.898 125.164 121.300 -0.056 0.000 2.226 316 W HA 0.424 5.084 4.660 0.000 0.000 0.379 316 W C 0.541 177.054 176.519 -0.011 0.000 0.923 316 W CA -0.644 56.714 57.345 0.021 0.000 1.524 316 W CB 0.022 29.553 29.460 0.119 0.000 1.552 316 W HN 0.431 nan 8.180 nan 0.000 0.337 317 N N 5.309 124.033 118.700 0.041 0.000 2.420 317 N HA 0.119 4.859 4.740 0.000 0.000 0.262 317 N C -2.163 173.348 175.510 0.002 0.000 1.144 317 N CA -1.260 51.723 53.050 -0.111 0.000 0.952 317 N CB 0.762 39.072 38.487 -0.294 0.000 1.081 317 N HN 0.089 nan 8.380 nan 0.000 0.480 318 P HA 0.128 nan 4.420 nan 0.000 0.276 318 P C 0.253 177.637 177.300 0.139 0.000 1.230 318 P CA -0.226 62.905 63.100 0.052 0.000 0.776 318 P CB 1.396 32.858 31.700 -0.397 0.000 0.888 319 I N 1.729 122.417 120.570 0.197 0.000 3.570 319 I HA 0.146 4.316 4.170 0.000 0.000 0.270 319 I C 0.886 176.930 176.117 -0.122 0.000 1.162 319 I CA 1.145 62.492 61.300 0.078 0.000 1.413 319 I CB -0.616 37.408 38.000 0.039 0.000 1.437 319 I HN 0.417 nan 8.210 nan 0.000 0.457 320 D N -0.930 119.233 120.400 -0.395 0.000 2.838 320 D HA 0.378 5.018 4.640 0.000 0.000 0.334 320 D C 0.568 176.384 176.300 -0.806 0.000 1.315 320 D CA -0.027 53.309 54.000 -1.107 0.000 0.917 320 D CB 0.767 41.239 40.800 -0.547 0.000 1.435 320 D HN -0.070 nan 8.370 nan 0.000 0.517 321 A N -0.567 121.899 122.820 -0.591 0.000 2.019 321 A HA -0.094 4.226 4.320 0.000 0.000 0.219 321 A C 1.060 178.659 177.584 0.025 0.000 1.164 321 A CA 1.267 53.276 52.037 -0.046 0.000 0.644 321 A CB -0.920 18.131 19.000 0.086 0.000 0.805 321 A HN 0.575 nan 8.150 nan 0.000 0.449 322 N N -0.960 117.717 118.700 -0.038 0.000 2.351 322 N HA 0.131 4.871 4.740 0.000 0.000 0.254 322 N C -1.267 174.246 175.510 0.004 0.000 1.241 322 N CA -0.029 53.021 53.050 0.000 0.000 0.883 322 N CB 0.901 39.387 38.487 -0.001 0.000 1.202 322 N HN 0.173 nan 8.380 nan 0.000 0.512 323 T N 0.152 114.709 114.554 0.005 0.000 2.928 323 T HA 0.377 4.727 4.350 0.000 0.000 0.296 323 T C -0.568 174.195 174.700 0.105 0.000 1.000 323 T CA -0.320 61.802 62.100 0.036 0.000 0.989 323 T CB 2.397 71.264 68.868 -0.002 0.000 1.005 323 T HN -0.217 nan 8.240 nan 0.000 0.442 324 T N 2.252 116.891 114.554 0.141 0.000 2.916 324 T HA 0.429 4.779 4.350 0.000 0.000 0.298 324 T C -1.005 173.818 174.700 0.204 0.000 1.031 324 T CA -0.741 61.482 62.100 0.206 0.000 0.993 324 T CB 2.280 71.306 68.868 0.263 0.000 1.045 324 T HN 0.653 nan 8.240 nan 0.000 0.454 325 E N 2.532 122.858 120.200 0.209 0.000 2.109 325 E HA 0.481 4.831 4.350 0.000 0.000 0.278 325 E C -0.980 175.804 176.600 0.305 0.000 0.954 325 E CA -0.599 55.952 56.400 0.252 0.000 0.779 325 E CB 0.756 30.623 29.700 0.278 0.000 1.093 325 E HN 0.313 nan 8.360 nan 0.000 0.401 326 V N 5.656 125.773 119.914 0.339 0.000 2.385 326 V HA 0.198 4.319 4.120 0.000 0.000 0.269 326 V C -0.619 175.696 176.094 0.368 0.000 1.043 326 V CA -0.540 61.945 62.300 0.309 0.000 0.906 326 V CB 0.067 32.088 31.823 0.331 0.000 0.995 326 V HN 0.624 nan 8.190 nan 0.000 0.467 327 W N 2.655 123.895 121.300 -0.100 0.000 2.478 327 W HA 0.626 5.286 4.660 0.000 0.000 0.318 327 W C 0.232 176.644 176.519 -0.178 0.000 1.062 327 W CA -1.041 56.229 57.345 -0.125 0.000 1.210 327 W CB 1.292 30.720 29.460 -0.052 0.000 1.325 327 W HN 0.355 nan 8.180 nan 0.000 0.496 328 T N 4.105 118.651 114.554 -0.012 0.000 2.815 328 T HA 0.469 4.819 4.350 0.000 0.000 0.289 328 T C -1.047 173.626 174.700 -0.045 0.000 1.000 328 T CA -0.388 61.710 62.100 -0.003 0.000 0.958 328 T CB 0.508 69.396 68.868 0.033 0.000 0.944 328 T HN 0.055 nan 8.240 nan 0.000 0.442 329 Y N 0.952 121.321 120.300 0.115 0.000 2.621 329 Y HA 0.729 5.279 4.550 0.000 0.000 0.334 329 Y C 0.348 176.298 175.900 0.083 0.000 1.074 329 Y CA -1.311 56.852 58.100 0.104 0.000 1.149 329 Y CB 1.373 39.917 38.460 0.139 0.000 1.302 329 Y HN 0.698 nan 8.280 nan 0.000 0.501 330 A N 2.119 125.062 122.820 0.206 0.000 2.317 330 A HA 0.777 5.097 4.320 0.000 0.000 0.327 330 A C -0.841 176.759 177.584 0.028 0.000 1.178 330 A CA -0.728 51.371 52.037 0.102 0.000 0.817 330 A CB 0.029 19.061 19.000 0.054 0.000 1.189 330 A HN 0.665 nan 8.150 nan 0.000 0.489 331 I N 1.191 121.763 120.570 0.003 0.000 2.377 331 I HA 0.742 4.912 4.170 0.000 0.000 0.293 331 I C -0.316 175.749 176.117 -0.088 0.000 0.987 331 I CA -1.025 60.226 61.300 -0.081 0.000 1.185 331 I CB 1.395 39.360 38.000 -0.058 0.000 1.341 331 I HN 0.435 nan 8.210 nan 0.000 0.455 332 V N 1.229 121.068 119.914 -0.125 0.000 2.914 332 V HA 0.556 4.676 4.120 0.000 0.000 0.314 332 V C -0.357 175.684 176.094 -0.088 0.000 1.084 332 V CA -0.820 61.415 62.300 -0.108 0.000 0.963 332 V CB 1.860 33.613 31.823 -0.118 0.000 1.025 332 V HN 0.831 nan 8.190 nan 0.000 0.432 333 E N 1.918 122.098 120.200 -0.034 0.000 2.316 333 E HA 0.230 4.580 4.350 0.000 0.000 0.275 333 E C 0.455 177.064 176.600 0.014 0.000 1.029 333 E CA -0.278 56.150 56.400 0.047 0.000 0.871 333 E CB 1.360 31.192 29.700 0.220 0.000 1.022 333 E HN 0.653 nan 8.360 nan 0.000 0.418 334 K N 2.041 122.451 120.400 0.016 0.000 2.152 334 K HA -0.169 4.151 4.320 0.000 0.000 0.206 334 K C 0.918 177.537 176.600 0.032 0.000 1.048 334 K CA 1.443 57.731 56.287 0.002 0.000 0.933 334 K CB -0.020 32.481 32.500 0.002 0.000 0.721 334 K HN 0.508 nan 8.250 nan 0.000 0.447 335 D N -0.017 120.441 120.400 0.096 0.000 2.319 335 D HA -0.015 4.625 4.640 0.000 0.000 0.230 335 D C 0.432 176.848 176.300 0.194 0.000 1.094 335 D CA 0.075 54.157 54.000 0.137 0.000 0.856 335 D CB -0.190 40.700 40.800 0.150 0.000 0.915 335 D HN 0.048 nan 8.370 nan 0.000 0.517 336 M N 0.858 120.490 119.600 0.053 0.000 2.243 336 M HA 0.266 4.746 4.480 0.000 0.000 0.341 336 M C -2.144 174.107 176.300 -0.083 0.000 1.130 336 M CA -1.623 53.562 55.300 -0.192 0.000 1.162 336 M CB 0.641 32.985 32.600 -0.427 0.000 1.497 336 M HN -0.239 nan 8.290 nan 0.000 0.456 337 P HA 0.010 nan 4.420 nan 0.000 0.269 337 P C -0.022 177.240 177.300 -0.064 0.000 1.209 337 P CA 0.086 63.167 63.100 -0.033 0.000 0.776 337 P CB 0.560 32.253 31.700 -0.012 0.000 0.876 338 E N 1.572 121.747 120.200 -0.041 0.000 2.097 338 E HA -0.246 4.104 4.350 0.000 0.000 0.196 338 E C 1.376 177.944 176.600 -0.053 0.000 1.000 338 E CA 1.779 58.151 56.400 -0.046 0.000 0.804 338 E CB -0.667 29.015 29.700 -0.031 0.000 0.740 338 E HN 0.512 nan 8.360 nan 0.000 0.454 339 D N -1.311 119.062 120.400 -0.044 0.000 2.178 339 D HA -0.131 4.509 4.640 0.000 0.000 0.202 339 D C 1.779 178.041 176.300 -0.063 0.000 0.974 339 D CA 0.715 54.689 54.000 -0.044 0.000 0.841 339 D CB -0.027 40.755 40.800 -0.030 0.000 0.953 339 D HN 0.192 nan 8.370 nan 0.000 0.478 340 L N 0.638 121.810 121.223 -0.085 0.000 2.109 340 L HA -0.008 4.332 4.340 0.000 0.000 0.207 340 L C 1.879 178.664 176.870 -0.141 0.000 1.086 340 L CA 1.610 56.378 54.840 -0.121 0.000 0.760 340 L CB -0.336 41.623 42.059 -0.166 0.000 0.910 340 L HN -0.125 nan 8.230 nan 0.000 0.437 341 K N -0.659 119.662 120.400 -0.132 0.000 2.032 341 K HA -0.197 4.123 4.320 0.000 0.000 0.209 341 K C 2.236 178.778 176.600 -0.096 0.000 1.048 341 K CA 1.836 58.050 56.287 -0.122 0.000 0.927 341 K CB -0.211 32.228 32.500 -0.101 0.000 0.712 341 K HN 0.318 nan 8.250 nan 0.000 0.441 342 R N 0.519 120.974 120.500 -0.076 0.000 2.080 342 R HA -0.126 4.215 4.340 0.000 0.000 0.236 342 R C 2.427 178.692 176.300 -0.059 0.000 1.137 342 R CA 1.636 57.702 56.100 -0.057 0.000 0.943 342 R CB -0.227 30.047 30.300 -0.044 0.000 0.846 342 R HN 0.146 nan 8.270 nan 0.000 0.431 343 R N 0.190 120.648 120.500 -0.071 0.000 2.096 343 R HA -0.121 4.219 4.340 0.000 0.000 0.235 343 R C 2.253 178.483 176.300 -0.118 0.000 1.127 343 R CA 0.952 57.007 56.100 -0.075 0.000 0.968 343 R CB -0.373 29.883 30.300 -0.073 0.000 0.861 343 R HN 0.102 nan 8.270 nan 0.000 0.440 344 L N 0.603 121.727 121.223 -0.166 0.000 2.046 344 L HA -0.082 4.258 4.340 0.000 0.000 0.208 344 L C 2.223 179.020 176.870 -0.121 0.000 1.077 344 L CA 1.904 56.594 54.840 -0.248 0.000 0.747 344 L CB -0.699 41.208 42.059 -0.253 0.000 0.896 344 L HN 0.146 nan 8.230 nan 0.000 0.432 345 A N -0.841 121.936 122.820 -0.072 0.000 1.883 345 A HA -0.255 4.065 4.320 0.000 0.000 0.217 345 A C 2.022 179.612 177.584 0.009 0.000 1.186 345 A CA 2.043 54.069 52.037 -0.019 0.000 0.624 345 A CB -0.896 18.089 19.000 -0.024 0.000 0.822 345 A HN 0.503 nan 8.150 nan 0.000 0.444 346 D N -0.826 119.573 120.400 -0.002 0.000 2.117 346 D HA -0.096 4.545 4.640 0.000 0.000 0.197 346 D C 2.260 178.597 176.300 0.062 0.000 0.987 346 D CA 1.510 55.525 54.000 0.025 0.000 0.829 346 D CB -0.296 40.513 40.800 0.015 0.000 0.961 346 D HN 0.390 nan 8.370 nan 0.000 0.460 347 S N -0.570 115.158 115.700 0.048 0.000 2.368 347 S HA -0.098 4.373 4.470 0.000 0.000 0.224 347 S C 2.109 176.837 174.600 0.213 0.000 1.029 347 S CA 0.646 58.925 58.200 0.130 0.000 0.988 347 S CB -0.238 62.992 63.200 0.049 0.000 0.838 347 S HN 0.030 nan 8.310 nan 0.000 0.462 348 V N 2.261 122.297 119.914 0.205 0.000 2.287 348 V HA -0.176 3.944 4.120 0.000 0.000 0.248 348 V C 2.761 178.954 176.094 0.165 0.000 1.053 348 V CA 1.889 64.308 62.300 0.199 0.000 1.027 348 V CB -0.619 31.293 31.823 0.149 0.000 0.646 348 V HN 0.517 nan 8.190 nan 0.000 0.447 349 Q N -0.489 119.385 119.800 0.123 0.000 2.172 349 Q HA -0.165 4.176 4.340 0.000 0.000 0.200 349 Q C 2.322 178.395 176.000 0.121 0.000 0.964 349 Q CA 1.302 57.170 55.803 0.109 0.000 0.855 349 Q CB -0.452 28.327 28.738 0.069 0.000 0.918 349 Q HN 0.617 nan 8.270 nan 0.000 0.444 350 R N 0.713 121.296 120.500 0.138 0.000 2.096 350 R HA -0.124 4.216 4.340 0.000 0.000 0.235 350 R C 2.028 178.428 176.300 0.167 0.000 1.127 350 R CA 1.956 58.173 56.100 0.195 0.000 0.968 350 R CB 0.066 30.507 30.300 0.235 0.000 0.861 350 R HN 0.393 nan 8.270 nan 0.000 0.440 351 T N -3.311 111.259 114.554 0.026 0.000 3.021 351 T HA 0.084 4.434 4.350 0.000 0.000 0.245 351 T C 1.298 175.780 174.700 -0.363 0.000 1.028 351 T CA 0.337 62.264 62.100 -0.289 0.000 1.139 351 T CB -0.002 68.624 68.868 -0.403 0.000 0.884 351 T HN 0.164 nan 8.240 nan 0.000 0.457 352 F N 1.589 121.514 119.950 -0.041 0.000 2.706 352 F HA 0.559 5.086 4.527 0.000 0.000 0.313 352 F C 1.666 177.520 175.800 0.090 0.000 1.096 352 F CA -1.086 56.946 58.000 0.054 0.000 1.219 352 F CB 0.495 39.525 39.000 0.050 0.000 1.051 352 F HN 0.341 nan 8.300 nan 0.000 0.568 353 G N 0.631 109.535 108.800 0.173 0.000 2.494 353 G HA2 0.180 4.141 3.960 0.000 0.000 0.270 353 G HA3 0.180 4.141 3.960 0.000 0.000 0.270 353 G C -1.599 173.366 174.900 0.109 0.000 1.423 353 G CA -0.742 44.434 45.100 0.128 0.000 1.055 353 G HN -0.100 nan 8.290 nan 0.000 0.536 354 P HA -0.031 nan 4.420 nan 0.000 0.217 354 P C 0.995 178.342 177.300 0.080 0.000 1.148 354 P CA 2.091 65.235 63.100 0.072 0.000 0.828 354 P CB 0.221 31.945 31.700 0.039 0.000 0.783 355 A N -0.886 121.985 122.820 0.085 0.000 2.630 355 A HA 0.479 4.799 4.320 0.000 0.000 0.290 355 A C 0.972 178.638 177.584 0.136 0.000 1.267 355 A CA -0.218 51.879 52.037 0.101 0.000 0.950 355 A CB -0.746 18.309 19.000 0.092 0.000 1.144 355 A HN 0.159 nan 8.150 nan 0.000 0.527 356 G N 0.056 108.920 108.800 0.107 0.000 2.335 356 G HA2 0.297 4.257 3.960 0.000 0.000 0.268 356 G HA3 0.297 4.257 3.960 0.000 0.000 0.268 356 G C 0.605 175.541 174.900 0.059 0.000 1.228 356 G CA 0.019 45.150 45.100 0.051 0.000 0.968 356 G HN 0.673 nan 8.290 nan 0.000 0.459 357 F N 0.626 120.624 119.950 0.079 0.000 2.325 357 F HA 0.084 4.611 4.527 0.000 0.000 0.299 357 F C 1.708 177.526 175.800 0.030 0.000 1.090 357 F CA -0.116 57.911 58.000 0.046 0.000 1.392 357 F CB -0.256 38.761 39.000 0.027 0.000 1.053 357 F HN 0.466 nan 8.300 nan 0.000 0.521 358 W N 1.517 122.383 121.300 -0.722 0.000 2.379 358 W HA -0.024 4.637 4.660 0.000 0.000 0.307 358 W C 2.605 178.930 176.519 -0.324 0.000 1.200 358 W CA 1.615 58.606 57.345 -0.589 0.000 1.297 358 W CB -1.049 27.690 29.460 -1.201 0.000 1.140 358 W HN 0.125 nan 8.180 nan 0.000 0.507 359 E N 0.751 120.789 120.200 -0.271 0.000 2.118 359 E HA -0.237 4.114 4.350 0.000 0.000 0.195 359 E C 2.282 178.962 176.600 0.133 0.000 0.992 359 E CA 2.315 58.731 56.400 0.027 0.000 0.804 359 E CB -0.380 29.378 29.700 0.097 0.000 0.741 359 E HN 0.132 nan 8.360 nan 0.000 0.458 360 S N 0.173 115.926 115.700 0.089 0.000 2.400 360 S HA -0.209 4.261 4.470 0.000 0.000 0.232 360 S C 1.529 176.167 174.600 0.063 0.000 1.025 360 S CA 1.359 59.611 58.200 0.086 0.000 0.993 360 S CB -0.437 62.814 63.200 0.085 0.000 0.808 360 S HN 0.258 nan 8.310 nan 0.000 0.478 361 D N 1.996 122.431 120.400 0.058 0.000 2.182 361 D HA -0.088 4.553 4.640 0.000 0.000 0.201 361 D C 1.327 177.599 176.300 -0.047 0.000 0.986 361 D CA 1.284 55.261 54.000 -0.038 0.000 0.847 361 D CB -0.435 40.279 40.800 -0.143 0.000 0.942 361 D HN 0.528 nan 8.370 nan 0.000 0.467 362 D N -0.212 120.219 120.400 0.052 0.000 2.348 362 D HA 0.023 4.664 4.640 0.000 0.000 0.211 362 D C 1.479 177.808 176.300 0.048 0.000 0.998 362 D CA 0.007 54.046 54.000 0.065 0.000 0.873 362 D CB -0.088 40.831 40.800 0.199 0.000 0.925 362 D HN 0.324 nan 8.370 nan 0.000 0.524 363 N N 1.088 119.823 118.700 0.058 0.000 2.025 363 N HA -0.151 4.589 4.740 0.000 0.000 0.194 363 N C 1.228 176.751 175.510 0.022 0.000 1.044 363 N CA 1.040 54.120 53.050 0.050 0.000 0.851 363 N CB 0.151 38.670 38.487 0.054 0.000 1.036 363 N HN 0.085 nan 8.380 nan 0.000 0.422 364 D N 0.586 120.993 120.400 0.012 0.000 2.144 364 D HA -0.102 4.538 4.640 0.000 0.000 0.199 364 D C 1.505 177.805 176.300 0.000 0.000 0.984 364 D CA 0.875 54.879 54.000 0.006 0.000 0.834 364 D CB -0.439 40.363 40.800 0.003 0.000 0.955 364 D HN 0.262 nan 8.370 nan 0.000 0.465 365 N N 0.636 119.332 118.700 -0.007 0.000 2.069 365 N HA -0.114 4.627 4.740 0.000 0.000 0.191 365 N C 1.937 177.426 175.510 -0.034 0.000 1.031 365 N CA 0.982 54.022 53.050 -0.017 0.000 0.852 365 N CB -0.303 38.166 38.487 -0.030 0.000 1.018 365 N HN 0.265 nan 8.380 nan 0.000 0.423 366 M N 0.878 120.449 119.600 -0.048 0.000 2.156 366 M HA -0.004 4.477 4.480 0.000 0.000 0.264 366 M C 1.812 178.072 176.300 -0.068 0.000 1.067 366 M CA 1.164 56.410 55.300 -0.090 0.000 1.131 366 M CB -0.965 31.571 32.600 -0.107 0.000 1.368 366 M HN 0.186 nan 8.290 nan 0.000 0.416 367 E N 0.643 120.827 120.200 -0.028 0.000 2.051 367 E HA -0.155 4.195 4.350 0.000 0.000 0.192 367 E C 2.131 178.732 176.600 0.001 0.000 0.991 367 E CA 2.060 58.454 56.400 -0.010 0.000 0.799 367 E CB -0.217 29.488 29.700 0.008 0.000 0.748 367 E HN 0.632 nan 8.360 nan 0.000 0.449 368 T N -0.601 113.960 114.554 0.010 0.000 2.821 368 T HA -0.007 4.343 4.350 0.000 0.000 0.267 368 T C 2.138 176.875 174.700 0.062 0.000 1.046 368 T CA 1.007 63.124 62.100 0.029 0.000 1.139 368 T CB -0.211 68.674 68.868 0.028 0.000 0.871 368 T HN 0.142 nan 8.240 nan 0.000 0.454 369 A N 1.689 124.547 122.820 0.063 0.000 1.940 369 A HA -0.041 4.279 4.320 0.000 0.000 0.219 369 A C 2.703 180.425 177.584 0.230 0.000 1.176 369 A CA 2.104 54.229 52.037 0.147 0.000 0.631 369 A CB -1.102 17.932 19.000 0.056 0.000 0.814 369 A HN 0.571 nan 8.150 nan 0.000 0.446 370 S N -0.445 115.293 115.700 0.062 0.000 2.371 370 S HA -0.163 4.307 4.470 0.000 0.000 0.224 370 S C 2.074 176.719 174.600 0.074 0.000 1.029 370 S CA 1.438 59.672 58.200 0.057 0.000 0.978 370 S CB -0.302 62.866 63.200 -0.053 0.000 0.833 370 S HN 0.715 nan 8.310 nan 0.000 0.466 371 Q N 1.021 120.842 119.800 0.036 0.000 2.230 371 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 371 Q C 1.537 177.520 176.000 -0.028 0.000 0.963 371 Q CA 0.707 56.515 55.803 0.009 0.000 0.866 371 Q CB -0.177 28.567 28.738 0.009 0.000 0.931 371 Q HN 0.379 nan 8.270 nan 0.000 0.452 372 N N 0.297 118.977 118.700 -0.033 0.000 2.364 372 N HA -0.095 4.645 4.740 0.000 0.000 0.183 372 N C 1.660 176.900 175.510 -0.450 0.000 1.022 372 N CA 1.160 54.120 53.050 -0.149 0.000 0.883 372 N CB -0.372 38.107 38.487 -0.014 0.000 0.965 372 N HN 0.329 nan 8.380 nan 0.000 0.438 373 G N 0.436 108.969 108.800 -0.445 0.000 2.498 373 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 373 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 373 G C 1.556 176.345 174.900 -0.184 0.000 1.119 373 G CA 0.484 45.331 45.100 -0.421 0.000 0.766 373 G HN 0.323 nan 8.290 nan 0.000 0.552 374 K N -0.129 120.205 120.400 -0.109 0.000 2.356 374 K HA 0.105 4.425 4.320 0.000 0.000 0.195 374 K C 0.595 177.174 176.600 -0.035 0.000 1.037 374 K CA 0.005 56.267 56.287 -0.042 0.000 1.014 374 K CB 0.262 32.757 32.500 -0.009 0.000 0.815 374 K HN 0.159 nan 8.250 nan 0.000 0.507 375 K N 0.899 121.258 120.400 -0.068 0.000 2.368 375 K HA -0.051 4.270 4.320 0.000 0.000 0.282 375 K C 0.423 177.022 176.600 -0.001 0.000 1.035 375 K CA -0.083 56.194 56.287 -0.017 0.000 0.973 375 K CB 0.424 32.904 32.500 -0.034 0.000 0.957 375 K HN -0.008 nan 8.250 nan 0.000 0.474 376 Y N 2.837 123.113 120.300 -0.040 0.000 2.102 376 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 376 Y C 1.803 177.685 175.900 -0.029 0.000 1.178 376 Y CA 1.878 59.960 58.100 -0.030 0.000 1.146 376 Y CB 0.257 38.705 38.460 -0.020 0.000 0.968 376 Y HN 0.577 nan 8.280 nan 0.000 0.504 377 Q N -0.858 118.957 119.800 0.026 0.000 2.472 377 Q HA -0.014 4.327 4.340 0.000 0.000 0.208 377 Q C 1.865 177.815 176.000 -0.083 0.000 0.958 377 Q CA 1.032 56.812 55.803 -0.038 0.000 0.932 377 Q CB 0.218 28.994 28.738 0.063 0.000 1.007 377 Q HN 0.417 nan 8.270 nan 0.000 0.508 378 S N -0.478 115.160 115.700 -0.103 0.000 2.505 378 S HA 0.142 4.612 4.470 0.000 0.000 0.216 378 S C 1.621 176.148 174.600 -0.121 0.000 1.018 378 S CA -0.309 57.836 58.200 -0.092 0.000 0.911 378 S CB 0.469 63.582 63.200 -0.144 0.000 0.818 378 S HN 0.285 nan 8.310 nan 0.000 0.497 379 R N 1.663 122.060 120.500 -0.172 0.000 2.083 379 R HA -0.097 4.243 4.340 0.000 0.000 0.237 379 R C 1.270 177.516 176.300 -0.090 0.000 1.137 379 R CA 1.682 57.698 56.100 -0.140 0.000 0.951 379 R CB -0.227 29.975 30.300 -0.164 0.000 0.851 379 R HN 0.188 nan 8.270 nan 0.000 0.434 380 D N 0.226 120.555 120.400 -0.119 0.000 2.325 380 D HA 0.057 4.697 4.640 0.000 0.000 0.225 380 D C -0.539 175.727 176.300 -0.056 0.000 1.096 380 D CA 0.035 53.983 54.000 -0.087 0.000 0.844 380 D CB 0.291 41.021 40.800 -0.115 0.000 0.925 380 D HN -0.006 nan 8.370 nan 0.000 0.513 381 S N -0.159 115.525 115.700 -0.026 0.000 2.652 381 S HA 0.295 4.766 4.470 0.000 0.000 0.270 381 S C -0.368 174.220 174.600 -0.021 0.000 1.243 381 S CA -0.755 57.440 58.200 -0.009 0.000 0.999 381 S CB 1.120 64.338 63.200 0.030 0.000 0.973 381 S HN 0.117 nan 8.310 nan 0.000 0.544 382 D N 1.763 122.131 120.400 -0.053 0.000 2.303 382 D HA 0.310 4.950 4.640 0.000 0.000 0.236 382 D C -0.504 175.711 176.300 -0.142 0.000 1.068 382 D CA -0.276 53.666 54.000 -0.097 0.000 0.830 382 D CB 1.153 41.900 40.800 -0.089 0.000 1.109 382 D HN 0.299 nan 8.370 nan 0.000 0.496 383 L N 2.342 123.438 121.223 -0.212 0.000 2.410 383 L HA 0.223 4.563 4.340 0.000 0.000 0.273 383 L C 0.408 177.156 176.870 -0.203 0.000 1.152 383 L CA -0.371 54.316 54.840 -0.254 0.000 0.855 383 L CB 0.392 42.248 42.059 -0.338 0.000 1.129 383 L HN 0.160 nan 8.230 nan 0.000 0.463 384 L N 3.438 124.556 121.223 -0.174 0.000 2.312 384 L HA 0.327 4.667 4.340 0.000 0.000 0.281 384 L C 0.396 177.147 176.870 -0.197 0.000 1.070 384 L CA -0.109 54.636 54.840 -0.158 0.000 0.805 384 L CB 1.324 43.312 42.059 -0.120 0.000 1.174 384 L HN 0.725 nan 8.230 nan 0.000 0.434 385 S N -0.647 114.942 115.700 -0.186 0.000 2.569 385 S HA 0.103 4.574 4.470 0.000 0.000 0.215 385 S C 0.233 174.752 174.600 -0.135 0.000 1.096 385 S CA -0.771 57.295 58.200 -0.223 0.000 1.183 385 S CB -0.232 62.870 63.200 -0.164 0.000 1.324 385 S HN 0.764 nan 8.310 nan 0.000 0.421 386 N N 0.770 119.401 118.700 -0.114 0.000 2.236 386 N HA 0.104 4.844 4.740 0.000 0.000 0.196 386 N C 0.164 175.678 175.510 0.008 0.000 1.114 386 N CA -0.439 52.577 53.050 -0.057 0.000 0.859 386 N CB -0.248 38.203 38.487 -0.060 0.000 0.982 386 N HN 0.495 nan 8.380 nan 0.000 0.493 387 L N 1.556 122.753 121.223 -0.043 0.000 2.562 387 L HA 0.359 4.699 4.340 0.000 0.000 0.271 387 L C 1.211 178.083 176.870 0.004 0.000 1.167 387 L CA 1.321 56.131 54.840 -0.049 0.000 0.917 387 L CB -0.514 41.467 42.059 -0.129 0.000 1.187 387 L HN 0.553 nan 8.230 nan 0.000 0.482 388 G N 3.579 112.392 108.800 0.021 0.000 2.176 388 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 388 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 388 G C 0.199 175.155 174.900 0.094 0.000 0.979 388 G CA 0.087 45.209 45.100 0.036 0.000 0.641 388 G HN 0.680 nan 8.290 nan 0.000 0.530 389 F N 1.698 121.637 119.950 -0.018 0.000 2.538 389 F HA 0.445 4.972 4.527 0.000 0.000 0.371 389 F C 1.438 177.233 175.800 -0.008 0.000 1.087 389 F CA 0.849 58.846 58.000 -0.006 0.000 1.250 389 F CB 0.833 39.828 39.000 -0.008 0.000 1.110 389 F HN 1.173 nan 8.300 nan 0.000 0.570 390 G N 4.205 112.535 108.800 -0.784 0.000 2.141 390 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 390 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 390 G C 0.450 175.193 174.900 -0.262 0.000 0.982 390 G CA 0.284 45.024 45.100 -0.599 0.000 0.662 390 G HN 0.593 nan 8.290 nan 0.000 0.527 391 E N 0.092 120.192 120.200 -0.167 0.000 2.676 391 E HA 0.121 4.471 4.350 0.000 0.000 0.225 391 E C -0.134 176.437 176.600 -0.048 0.000 0.944 391 E CA -0.228 56.121 56.400 -0.085 0.000 1.156 391 E CB 0.659 30.330 29.700 -0.049 0.000 1.117 391 E HN 0.511 nan 8.360 nan 0.000 0.523 392 D N 1.317 121.688 120.400 -0.048 0.000 2.313 392 D HA 0.221 4.861 4.640 0.000 0.000 0.247 392 D C 0.462 176.765 176.300 0.004 0.000 1.094 392 D CA -0.162 53.843 54.000 0.008 0.000 0.925 392 D CB 2.088 42.920 40.800 0.054 0.000 1.188 392 D HN -0.141 nan 8.370 nan 0.000 0.430 393 V N -0.726 119.206 119.914 0.030 0.000 3.046 393 V HA 0.639 4.759 4.120 0.000 0.000 0.316 393 V C -1.275 174.855 176.094 0.061 0.000 1.104 393 V CA -0.855 61.460 62.300 0.025 0.000 1.006 393 V CB 1.931 33.756 31.823 0.004 0.000 1.058 393 V HN 0.433 nan 8.190 nan 0.000 0.440 394 Y N 0.916 121.142 120.300 -0.122 0.000 2.425 394 Y HA 0.688 5.238 4.550 0.000 0.000 0.344 394 Y C 0.738 176.511 175.900 -0.212 0.000 0.969 394 Y CA -0.030 57.929 58.100 -0.234 0.000 1.052 394 Y CB 1.858 40.036 38.460 -0.468 0.000 1.215 394 Y HN 1.603 nan 8.280 nan 0.000 0.451 395 G N 3.811 111.883 108.800 -1.213 0.000 2.225 395 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 395 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 395 G C -0.282 174.378 174.900 -0.401 0.000 1.060 395 G CA 0.302 44.888 45.100 -0.855 0.000 0.833 395 G HN 0.869 nan 8.290 nan 0.000 0.498 396 D N -0.685 119.539 120.400 -0.293 0.000 2.400 396 D HA 0.558 5.198 4.640 0.000 0.000 0.238 396 D C 1.678 177.863 176.300 -0.191 0.000 1.157 396 D CA 0.766 54.671 54.000 -0.159 0.000 0.889 396 D CB 0.507 41.283 40.800 -0.041 0.000 1.199 396 D HN 0.489 nan 8.370 nan 0.000 0.436 397 A N 2.207 124.941 122.820 -0.144 0.000 2.067 397 A HA -0.026 4.294 4.320 0.000 0.000 0.219 397 A C 1.689 179.141 177.584 -0.220 0.000 1.158 397 A CA 1.250 53.193 52.037 -0.157 0.000 0.661 397 A CB -0.018 18.920 19.000 -0.105 0.000 0.801 397 A HN 0.433 nan 8.150 nan 0.000 0.452 398 V N -3.057 116.687 119.914 -0.284 0.000 3.090 398 V HA 0.140 4.260 4.120 0.000 0.000 0.237 398 V C -0.005 175.603 176.094 -0.810 0.000 1.209 398 V CA 0.171 62.171 62.300 -0.500 0.000 1.209 398 V CB -0.245 31.219 31.823 -0.599 0.000 0.971 398 V HN 0.475 nan 8.190 nan 0.000 0.477 399 Y N 3.128 123.281 120.300 -0.246 0.000 2.356 399 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 399 Y C -2.376 173.340 175.900 -0.306 0.000 0.958 399 Y CA -2.817 55.096 58.100 -0.312 0.000 1.196 399 Y CB 1.147 39.663 38.460 0.092 0.000 1.137 399 Y HN 0.140 nan 8.280 nan 0.000 0.485 400 P HA 0.487 nan 4.420 nan 0.000 0.279 400 P C 0.330 177.701 177.300 0.118 0.000 1.252 400 P CA 0.211 63.176 63.100 -0.225 0.000 0.811 400 P CB 1.941 33.403 31.700 -0.397 0.000 1.035 401 G N -0.280 108.583 108.800 0.104 0.000 2.549 401 G HA2 -0.099 3.861 3.960 0.000 0.000 0.404 401 G HA3 -0.099 3.861 3.960 0.000 0.000 0.404 401 G C -1.291 173.798 174.900 0.315 0.000 1.292 401 G CA -0.613 44.692 45.100 0.342 0.000 0.935 401 G HN 0.466 nan 8.290 nan 0.000 0.512 402 V N 0.356 120.514 119.914 0.406 0.000 2.432 402 V HA 0.538 4.659 4.120 0.000 0.000 0.271 402 V C 0.478 176.687 176.094 0.191 0.000 1.046 402 V CA -0.276 62.194 62.300 0.283 0.000 0.945 402 V CB 0.962 32.945 31.823 0.267 0.000 0.992 402 V HN 0.881 nan 8.190 nan 0.000 0.471 403 V N 4.015 124.007 119.914 0.130 0.000 2.709 403 V HA 0.721 4.842 4.120 0.000 0.000 0.308 403 V C 0.456 176.587 176.094 0.062 0.000 1.062 403 V CA -0.499 61.856 62.300 0.092 0.000 0.901 403 V CB 2.223 34.112 31.823 0.110 0.000 1.003 403 V HN 0.885 nan 8.190 nan 0.000 0.425 404 G N 2.174 110.998 108.800 0.039 0.000 2.384 404 G HA2 0.438 4.398 3.960 0.000 0.000 0.316 404 G HA3 0.438 4.398 3.960 0.000 0.000 0.316 404 G C -0.061 174.842 174.900 0.005 0.000 1.160 404 G CA -0.551 44.565 45.100 0.026 0.000 0.936 404 G HN 0.704 nan 8.290 nan 0.000 0.455 405 K N 1.706 122.115 120.400 0.015 0.000 3.277 405 K HA 0.180 4.500 4.320 0.000 0.000 0.280 405 K C 0.190 176.804 176.600 0.022 0.000 1.182 405 K CA -0.042 56.255 56.287 0.018 0.000 1.219 405 K CB -0.080 32.447 32.500 0.045 0.000 1.373 405 K HN 0.566 nan 8.250 nan 0.000 0.392 406 S N -2.207 113.495 115.700 0.003 0.000 2.541 406 S HA 0.459 4.929 4.470 0.000 0.000 0.271 406 S C 0.665 175.254 174.600 -0.018 0.000 1.133 406 S CA -0.871 57.332 58.200 0.004 0.000 0.876 406 S CB 1.853 65.050 63.200 -0.005 0.000 1.105 406 S HN 0.107 nan 8.310 nan 0.000 0.470 407 A N 1.734 124.547 122.820 -0.012 0.000 1.940 407 A HA 0.218 4.538 4.320 0.000 0.000 0.219 407 A C 0.738 178.301 177.584 -0.034 0.000 1.176 407 A CA 1.002 53.017 52.037 -0.037 0.000 0.631 407 A CB -0.686 18.303 19.000 -0.019 0.000 0.814 407 A HN 0.822 nan 8.150 nan 0.000 0.446 408 I N -0.937 119.614 120.570 -0.032 0.000 2.382 408 I HA 0.602 4.772 4.170 0.000 0.000 0.286 408 I C 0.427 176.499 176.117 -0.074 0.000 1.002 408 I CA -0.087 61.189 61.300 -0.041 0.000 1.135 408 I CB 1.772 39.733 38.000 -0.066 0.000 1.288 408 I HN 0.272 nan 8.210 nan 0.000 0.448 409 G N 3.967 112.748 108.800 -0.031 0.000 2.489 409 G HA2 0.363 4.323 3.960 0.000 0.000 0.305 409 G HA3 0.363 4.323 3.960 0.000 0.000 0.305 409 G C -0.722 174.204 174.900 0.043 0.000 1.311 409 G CA -0.399 44.679 45.100 -0.035 0.000 0.813 409 G HN 0.503 nan 8.290 nan 0.000 0.480 410 E N -0.404 119.823 120.200 0.045 0.000 2.651 410 E HA 0.179 4.529 4.350 0.000 0.000 0.208 410 E C 1.496 178.221 176.600 0.208 0.000 0.997 410 E CA 0.023 56.484 56.400 0.103 0.000 1.020 410 E CB 0.757 30.368 29.700 -0.148 0.000 1.052 410 E HN 0.373 nan 8.360 nan 0.000 0.465 411 T N 0.255 114.911 114.554 0.171 0.000 2.665 411 T HA -0.201 4.149 4.350 0.000 0.000 0.268 411 T C 1.955 176.787 174.700 0.219 0.000 1.035 411 T CA 1.847 64.055 62.100 0.180 0.000 1.151 411 T CB -0.117 68.827 68.868 0.127 0.000 0.862 411 T HN 0.111 nan 8.240 nan 0.000 0.438 412 S N 0.185 116.009 115.700 0.206 0.000 2.428 412 S HA -0.023 4.448 4.470 0.000 0.000 0.230 412 S C 1.721 176.456 174.600 0.225 0.000 1.014 412 S CA 0.646 58.951 58.200 0.174 0.000 0.957 412 S CB -0.440 62.806 63.200 0.076 0.000 0.784 412 S HN 0.515 nan 8.310 nan 0.000 0.499 413 Y N 2.022 122.399 120.300 0.129 0.000 2.181 413 Y HA -0.031 4.519 4.550 0.000 0.000 0.288 413 Y C 2.578 178.664 175.900 0.310 0.000 1.146 413 Y CA 0.947 59.164 58.100 0.194 0.000 1.164 413 Y CB -0.302 38.276 38.460 0.198 0.000 0.982 413 Y HN 0.116 nan 8.280 nan 0.000 0.515 414 R N -0.659 120.089 120.500 0.414 0.000 2.081 414 R HA -0.133 4.208 4.340 0.000 0.000 0.235 414 R C 2.562 179.041 176.300 0.299 0.000 1.131 414 R CA 1.254 57.542 56.100 0.312 0.000 0.960 414 R CB -0.917 29.510 30.300 0.212 0.000 0.856 414 R HN 0.439 nan 8.270 nan 0.000 0.436 415 G N 0.181 109.151 108.800 0.283 0.000 2.403 415 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 415 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 415 G C 1.228 176.252 174.900 0.207 0.000 1.154 415 G CA 0.083 45.329 45.100 0.243 0.000 0.784 415 G HN 0.258 nan 8.290 nan 0.000 0.538 416 F N 0.429 120.428 119.950 0.082 0.000 2.102 416 F HA -0.018 4.509 4.527 0.000 0.000 0.298 416 F C 2.431 178.257 175.800 0.045 0.000 1.105 416 F CA 1.336 59.355 58.000 0.032 0.000 1.239 416 F CB -0.061 38.854 39.000 -0.142 0.000 0.991 416 F HN 0.188 nan 8.300 nan 0.000 0.474 417 Y N -0.199 120.354 120.300 0.422 0.000 2.373 417 Y HA -0.099 4.451 4.550 0.000 0.000 0.293 417 Y C 2.664 178.701 175.900 0.229 0.000 1.129 417 Y CA 1.174 59.464 58.100 0.317 0.000 1.226 417 Y CB -0.443 38.182 38.460 0.276 0.000 1.000 417 Y HN -0.025 nan 8.280 nan 0.000 0.549 418 R N 0.683 121.346 120.500 0.271 0.000 2.120 418 R HA -0.168 4.172 4.340 0.000 0.000 0.234 418 R C 2.163 178.497 176.300 0.056 0.000 1.123 418 R CA 1.216 57.403 56.100 0.145 0.000 0.975 418 R CB -0.315 30.055 30.300 0.116 0.000 0.866 418 R HN 0.349 nan 8.270 nan 0.000 0.446 419 A N -0.061 122.767 122.820 0.014 0.000 1.897 419 A HA -0.184 4.136 4.320 0.000 0.000 0.215 419 A C 1.979 179.621 177.584 0.098 0.000 1.181 419 A CA 1.003 53.002 52.037 -0.063 0.000 0.620 419 A CB -0.831 17.919 19.000 -0.416 0.000 0.821 419 A HN 0.545 nan 8.150 nan 0.000 0.443 420 Y N 0.456 120.786 120.300 0.051 0.000 2.128 420 Y HA -0.297 4.254 4.550 0.000 0.000 0.284 420 Y C 2.595 178.631 175.900 0.227 0.000 1.154 420 Y CA 2.572 60.819 58.100 0.244 0.000 1.149 420 Y CB -0.328 38.258 38.460 0.209 0.000 0.976 420 Y HN 0.399 nan 8.280 nan 0.000 0.505 421 Q N 0.592 120.519 119.800 0.211 0.000 2.050 421 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 421 Q C 2.399 178.402 176.000 0.004 0.000 0.980 421 Q CA 2.181 58.041 55.803 0.094 0.000 0.840 421 Q CB -0.864 27.951 28.738 0.129 0.000 0.898 421 Q HN 0.537 nan 8.270 nan 0.000 0.424 422 A N 0.156 122.955 122.820 -0.035 0.000 1.892 422 A HA -0.266 4.054 4.320 0.000 0.000 0.218 422 A C 2.057 179.627 177.584 -0.024 0.000 1.188 422 A CA 1.934 53.879 52.037 -0.154 0.000 0.631 422 A CB -1.061 17.636 19.000 -0.504 0.000 0.822 422 A HN 0.591 nan 8.150 nan 0.000 0.447 423 H N -1.122 118.030 119.070 0.138 0.000 2.363 423 H HA -0.033 4.523 4.556 0.000 0.000 0.301 423 H C 2.321 177.574 175.328 -0.126 0.000 1.074 423 H CA 1.723 57.767 56.048 -0.006 0.000 1.354 423 H CB -0.423 29.244 29.762 -0.157 0.000 1.397 423 H HN 0.288 nan 8.280 nan 0.000 0.516 424 V N 1.288 121.162 119.914 -0.067 0.000 2.626 424 V HA -0.155 3.965 4.120 0.000 0.000 0.252 424 V C 2.197 178.370 176.094 0.132 0.000 1.067 424 V CA 1.856 64.109 62.300 -0.077 0.000 1.081 424 V CB -0.424 31.252 31.823 -0.245 0.000 0.686 424 V HN 0.479 nan 8.190 nan 0.000 0.468 425 S N -1.917 113.833 115.700 0.084 0.000 2.575 425 S HA 0.184 4.654 4.470 0.000 0.000 0.215 425 S C 0.693 175.343 174.600 0.083 0.000 0.966 425 S CA -0.256 58.010 58.200 0.111 0.000 0.911 425 S CB 0.168 63.411 63.200 0.071 0.000 0.780 425 S HN 0.373 nan 8.310 nan 0.000 0.514 426 S N 0.700 116.436 115.700 0.061 0.000 2.568 426 S HA 0.536 5.006 4.470 0.000 0.000 0.302 426 S C 0.472 175.088 174.600 0.026 0.000 1.082 426 S CA -0.775 57.452 58.200 0.045 0.000 1.009 426 S CB 1.936 65.163 63.200 0.045 0.000 1.069 426 S HN 0.260 nan 8.310 nan 0.000 0.500 427 S N 1.650 117.366 115.700 0.027 0.000 2.503 427 S HA 0.156 4.626 4.470 0.000 0.000 0.215 427 S C 0.302 174.894 174.600 -0.013 0.000 1.003 427 S CA 0.061 58.266 58.200 0.009 0.000 0.910 427 S CB -0.183 63.032 63.200 0.026 0.000 0.790 427 S HN 0.863 nan 8.310 nan 0.000 0.514 428 N N -1.990 116.713 118.700 0.005 0.000 3.179 428 N HA 0.230 4.971 4.740 0.000 0.000 0.250 428 N C -0.429 175.126 175.510 0.075 0.000 1.507 428 N CA -0.907 52.155 53.050 0.019 0.000 0.883 428 N CB -0.288 38.245 38.487 0.077 0.000 1.435 428 N HN -0.011 nan 8.380 nan 0.000 0.532 429 W N -0.338 121.025 121.300 0.106 0.000 2.363 429 W HA 0.082 4.743 4.660 0.000 0.000 0.296 429 W C 2.260 178.893 176.519 0.191 0.000 1.212 429 W CA 1.927 59.366 57.345 0.156 0.000 1.260 429 W CB -0.177 29.340 29.460 0.095 0.000 1.131 429 W HN 0.790 nan 8.180 nan 0.000 0.530 430 A N 0.139 123.167 122.820 0.346 0.000 1.902 430 A HA -0.227 4.094 4.320 0.000 0.000 0.217 430 A C 1.736 179.447 177.584 0.213 0.000 1.181 430 A CA 1.800 53.986 52.037 0.248 0.000 0.623 430 A CB -0.691 18.400 19.000 0.150 0.000 0.818 430 A HN 0.370 nan 8.150 nan 0.000 0.443 431 E N -1.490 118.811 120.200 0.167 0.000 2.106 431 E HA -0.141 4.209 4.350 0.000 0.000 0.192 431 E C 1.718 178.398 176.600 0.133 0.000 0.984 431 E CA 1.069 57.543 56.400 0.124 0.000 0.806 431 E CB -0.239 29.506 29.700 0.074 0.000 0.750 431 E HN 0.733 nan 8.360 nan 0.000 0.458 432 F N 2.414 122.370 119.950 0.009 0.000 2.134 432 F HA -0.195 4.332 4.527 0.000 0.000 0.299 432 F C 2.130 177.926 175.800 -0.006 0.000 1.097 432 F CA 1.317 59.252 58.000 -0.108 0.000 1.264 432 F CB 0.167 38.993 39.000 -0.290 0.000 1.001 432 F HN -0.123 nan 8.300 nan 0.000 0.479 433 E N -0.499 119.872 120.200 0.285 0.000 2.110 433 E HA -0.273 4.077 4.350 0.000 0.000 0.193 433 E C 2.247 178.857 176.600 0.016 0.000 0.988 433 E CA 1.442 57.946 56.400 0.174 0.000 0.804 433 E CB -0.958 28.916 29.700 0.291 0.000 0.745 433 E HN 0.637 nan 8.360 nan 0.000 0.458 434 H N 0.247 119.296 119.070 -0.035 0.000 2.389 434 H HA 0.043 4.599 4.556 0.000 0.000 0.299 434 H C 1.661 176.913 175.328 -0.126 0.000 1.081 434 H CA 1.337 57.352 56.048 -0.056 0.000 1.345 434 H CB 0.298 30.047 29.762 -0.022 0.000 1.393 434 H HN 0.103 nan 8.280 nan 0.000 0.520 435 A N -0.224 122.494 122.820 -0.170 0.000 2.168 435 A HA 0.001 4.321 4.320 0.000 0.000 0.215 435 A C 1.956 179.307 177.584 -0.389 0.000 1.152 435 A CA 1.054 52.924 52.037 -0.279 0.000 0.716 435 A CB -0.018 18.822 19.000 -0.266 0.000 0.794 435 A HN 0.348 nan 8.150 nan 0.000 0.465 436 S N -0.635 114.797 115.700 -0.447 0.000 2.650 436 S HA 0.039 4.509 4.470 0.000 0.000 0.240 436 S C 1.686 176.184 174.600 -0.170 0.000 1.007 436 S CA 0.398 58.347 58.200 -0.418 0.000 0.984 436 S CB 0.220 62.948 63.200 -0.786 0.000 0.910 436 S HN 0.807 nan 8.310 nan 0.000 0.509 437 S N 1.923 117.514 115.700 -0.181 0.000 2.419 437 S HA -0.117 4.353 4.470 0.000 0.000 0.233 437 S C 1.459 175.974 174.600 -0.143 0.000 1.016 437 S CA 1.500 59.630 58.200 -0.117 0.000 0.974 437 S CB -0.707 62.394 63.200 -0.165 0.000 0.786 437 S HN 0.538 nan 8.310 nan 0.000 0.492 438 T N -1.691 112.742 114.554 -0.202 0.000 3.331 438 T HA 0.272 4.623 4.350 0.000 0.000 0.282 438 T C 1.234 175.707 174.700 -0.379 0.000 1.010 438 T CA -0.386 61.512 62.100 -0.336 0.000 0.928 438 T CB -0.638 68.063 68.868 -0.277 0.000 1.154 438 T HN 0.664 nan 8.240 nan 0.000 0.516 439 W N 3.041 124.113 121.300 -0.381 0.000 2.317 439 W HA -0.307 4.354 4.660 0.000 0.000 0.318 439 W C 1.504 177.866 176.519 -0.261 0.000 1.227 439 W CA 1.907 59.075 57.345 -0.294 0.000 1.269 439 W CB -1.576 27.720 29.460 -0.272 0.000 1.155 439 W HN 0.686 nan 8.180 nan 0.000 0.484 440 H N -0.011 118.149 119.070 -1.518 0.000 2.428 440 H HA 0.038 4.594 4.556 0.000 0.000 0.296 440 H C 1.879 176.812 175.328 -0.659 0.000 1.062 440 H CA 2.244 57.432 56.048 -1.433 0.000 1.350 440 H CB -1.188 27.094 29.762 -2.467 0.000 1.403 440 H HN -0.024 nan 8.280 nan 0.000 0.533 441 T N 0.397 114.526 114.554 -0.709 0.000 2.777 441 T HA -0.171 4.179 4.350 0.000 0.000 0.266 441 T C 1.753 176.352 174.700 -0.168 0.000 1.040 441 T CA 1.484 63.389 62.100 -0.324 0.000 1.141 441 T CB -0.170 68.477 68.868 -0.367 0.000 0.868 441 T HN 0.596 nan 8.240 nan 0.000 0.444 442 E N 0.611 120.704 120.200 -0.178 0.000 2.077 442 E HA -0.098 4.253 4.350 0.000 0.000 0.193 442 E C 2.048 178.683 176.600 0.059 0.000 0.989 442 E CA 0.862 57.234 56.400 -0.047 0.000 0.800 442 E CB -0.158 29.514 29.700 -0.048 0.000 0.746 442 E HN 0.439 nan 8.360 nan 0.000 0.452 443 L N 0.149 121.398 121.223 0.044 0.000 2.217 443 L HA -0.074 4.267 4.340 0.000 0.000 0.211 443 L C 2.489 179.480 176.870 0.202 0.000 1.107 443 L CA 1.489 56.426 54.840 0.161 0.000 0.783 443 L CB -0.218 41.929 42.059 0.146 0.000 0.919 443 L HN 0.297 nan 8.230 nan 0.000 0.442 444 T N -5.229 109.364 114.554 0.064 0.000 3.069 444 T HA 0.082 4.433 4.350 0.000 0.000 0.252 444 T C 1.474 176.107 174.700 -0.112 0.000 1.053 444 T CA -0.417 61.672 62.100 -0.018 0.000 0.964 444 T CB 0.213 69.074 68.868 -0.012 0.000 1.005 444 T HN 0.070 nan 8.240 nan 0.000 0.532 445 K N 1.435 121.826 120.400 -0.016 0.000 2.026 445 K HA -0.261 4.059 4.320 0.000 0.000 0.225 445 K C 1.823 178.343 176.600 -0.134 0.000 0.925 445 K CA 2.681 58.957 56.287 -0.019 0.000 1.000 445 K CB -1.398 31.217 32.500 0.192 0.000 0.806 445 K HN 0.413 nan 8.250 nan 0.000 0.500 446 T N 1.275 115.642 114.554 -0.312 0.000 3.163 446 T HA -0.017 4.333 4.350 0.000 0.000 0.260 446 T C 0.718 175.285 174.700 -0.223 0.000 1.156 446 T CA 0.811 62.757 62.100 -0.256 0.000 1.072 446 T CB -0.163 68.526 68.868 -0.298 0.000 0.937 446 T HN 0.389 nan 8.240 nan 0.000 0.528 447 T N 0.000 114.421 114.554 -0.222 0.000 3.816 447 T HA 0.000 4.350 4.350 0.000 0.000 0.228 447 T CA 0.000 62.015 62.100 -0.142 0.000 1.349 447 T CB 0.000 68.787 68.868 -0.135 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658