REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ndo_1_E 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 TELTK 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 0.000 175.902 176.300 -0.664 0.000 1.140 1 M CA 0.000 55.043 55.300 -0.429 0.000 0.988 1 M CB 0.000 32.323 32.600 -0.462 0.000 1.302 2 N N 3.591 122.023 118.700 -0.447 0.000 2.437 2 N HA 0.203 4.946 4.740 0.004 0.000 0.243 2 N C -0.508 174.788 175.510 -0.356 0.000 1.041 2 N CA 0.101 52.941 53.050 -0.350 0.000 0.940 2 N CB 0.442 38.831 38.487 -0.163 0.000 1.133 2 N HN 0.704 nan 8.380 nan 0.000 0.506 3 Y N 2.672 122.889 120.300 -0.139 0.000 2.509 3 Y HA 0.026 4.578 4.550 0.004 0.000 0.293 3 Y C 1.727 177.601 175.900 -0.044 0.000 1.133 3 Y CA 0.548 58.564 58.100 -0.140 0.000 1.283 3 Y CB -0.149 38.090 38.460 -0.368 0.000 1.001 3 Y HN 0.598 nan 8.280 nan 0.000 0.555 4 N N -0.106 118.637 118.700 0.072 0.000 2.171 4 N HA -0.143 4.599 4.740 0.004 0.000 0.184 4 N C 1.271 176.796 175.510 0.026 0.000 1.021 4 N CA 1.160 54.244 53.050 0.057 0.000 0.854 4 N CB -0.072 38.438 38.487 0.039 0.000 0.994 4 N HN 0.288 nan 8.380 nan 0.000 0.426 5 N N 0.560 119.255 118.700 -0.008 0.000 2.356 5 N HA -0.022 4.720 4.740 0.004 0.000 0.178 5 N C 0.040 175.538 175.510 -0.020 0.000 1.075 5 N CA 0.289 53.329 53.050 -0.016 0.000 0.889 5 N CB 0.281 38.749 38.487 -0.031 0.000 0.999 5 N HN 0.079 nan 8.380 nan 0.000 0.464 6 K N 2.115 122.496 120.400 -0.032 0.000 2.383 6 K HA 0.173 4.495 4.320 0.004 0.000 0.286 6 K C -0.304 176.309 176.600 0.022 0.000 1.051 6 K CA 0.049 56.321 56.287 -0.024 0.000 0.974 6 K CB -0.014 32.448 32.500 -0.064 0.000 0.968 6 K HN 0.010 nan 8.250 nan 0.000 0.475 7 I N 7.743 128.319 120.570 0.011 0.000 2.372 7 I HA -0.016 4.156 4.170 0.004 0.000 0.298 7 I C 0.814 176.953 176.117 0.037 0.000 1.137 7 I CA -0.018 61.295 61.300 0.022 0.000 1.314 7 I CB 0.123 38.123 38.000 0.000 0.000 1.444 7 I HN 0.604 nan 8.210 nan 0.000 0.541 8 L N 5.946 127.219 121.223 0.083 0.000 2.249 8 L HA 0.132 4.474 4.340 0.004 0.000 0.207 8 L C 0.455 177.367 176.870 0.070 0.000 1.090 8 L CA 0.626 55.528 54.840 0.103 0.000 0.802 8 L CB 0.059 42.248 42.059 0.216 0.000 0.947 8 L HN 0.327 nan 8.230 nan 0.000 0.453 9 V N -0.018 119.952 119.914 0.093 0.000 2.495 9 V HA 0.272 4.394 4.120 0.004 0.000 0.298 9 V C 0.224 176.331 176.094 0.022 0.000 1.031 9 V CA -0.795 61.545 62.300 0.066 0.000 0.871 9 V CB 1.736 33.669 31.823 0.183 0.000 0.988 9 V HN 0.252 nan 8.190 nan 0.000 0.432 10 S N 2.812 118.498 115.700 -0.024 0.000 2.634 10 S HA 0.366 4.838 4.470 0.004 0.000 0.261 10 S C 0.114 174.689 174.600 -0.042 0.000 1.271 10 S CA -0.588 57.587 58.200 -0.041 0.000 0.985 10 S CB 0.610 63.767 63.200 -0.071 0.000 0.968 10 S HN 0.824 nan 8.310 nan 0.000 0.568 11 E N 0.053 120.220 120.200 -0.054 0.000 2.608 11 E HA 0.026 4.378 4.350 0.004 0.000 0.259 11 E C -0.128 176.416 176.600 -0.092 0.000 0.951 11 E CA 0.807 57.173 56.400 -0.056 0.000 0.945 11 E CB -0.246 29.422 29.700 -0.052 0.000 0.916 11 E HN 0.752 nan 8.360 nan 0.000 0.477 12 S N 2.342 118.012 115.700 -0.050 0.000 3.261 12 S HA -0.232 4.240 4.470 0.004 0.000 0.287 12 S C 0.944 175.512 174.600 -0.054 0.000 1.281 12 S CA 0.777 58.949 58.200 -0.047 0.000 1.053 12 S CB -1.983 61.129 63.200 -0.146 0.000 1.251 12 S HN 1.305 nan 8.310 nan 0.000 0.659 13 G N 0.209 109.003 108.800 -0.010 0.000 2.179 13 G HA2 -0.356 3.606 3.960 0.004 0.000 0.257 13 G HA3 -0.356 3.606 3.960 0.004 0.000 0.257 13 G C 0.526 175.410 174.900 -0.025 0.000 1.010 13 G CA 0.583 45.718 45.100 0.059 0.000 0.736 13 G HN 0.661 nan 8.290 nan 0.000 0.513 14 L N 0.028 121.152 121.223 -0.165 0.000 2.275 14 L HA 0.178 4.520 4.340 0.004 0.000 0.215 14 L C 1.555 178.329 176.870 -0.159 0.000 1.119 14 L CA 1.436 56.135 54.840 -0.234 0.000 0.790 14 L CB -0.274 41.567 42.059 -0.363 0.000 0.919 14 L HN 0.730 nan 8.230 nan 0.000 0.443 15 S N -1.853 113.768 115.700 -0.132 0.000 2.552 15 S HA 0.601 5.073 4.470 0.004 0.000 0.272 15 S C -1.202 173.301 174.600 -0.161 0.000 1.150 15 S CA -1.079 57.032 58.200 -0.148 0.000 0.849 15 S CB 2.260 65.381 63.200 -0.132 0.000 1.113 15 S HN 0.000 nan 8.310 nan 0.000 0.458 16 Q N 0.973 120.633 119.800 -0.234 0.000 2.413 16 Q HA 0.594 4.937 4.340 0.004 0.000 0.276 16 Q C -1.192 174.683 176.000 -0.208 0.000 1.099 16 Q CA -0.992 54.652 55.803 -0.266 0.000 0.814 16 Q CB 1.214 29.620 28.738 -0.552 0.000 1.379 16 Q HN 0.513 nan 8.270 nan 0.000 0.436 17 K N 1.183 121.502 120.400 -0.136 0.000 2.412 17 K HA -0.000 4.322 4.320 0.004 0.000 0.281 17 K C 0.456 176.998 176.600 -0.097 0.000 1.027 17 K CA 0.227 56.464 56.287 -0.083 0.000 0.989 17 K CB 0.215 32.695 32.500 -0.033 0.000 0.935 17 K HN 0.784 nan 8.250 nan 0.000 0.475 18 H N 1.849 120.822 119.070 -0.162 0.000 2.489 18 H HA -0.127 4.431 4.556 0.004 0.000 0.293 18 H C 1.623 176.873 175.328 -0.131 0.000 1.066 18 H CA 0.909 56.859 56.048 -0.163 0.000 1.305 18 H CB 0.325 30.032 29.762 -0.090 0.000 1.386 18 H HN 0.445 nan 8.280 nan 0.000 0.551 19 L N 0.071 121.309 121.223 0.025 0.000 2.362 19 L HA -0.046 4.296 4.340 0.004 0.000 0.219 19 L C 2.059 178.954 176.870 0.042 0.000 1.134 19 L CA 1.122 55.969 54.840 0.012 0.000 0.807 19 L CB -0.761 41.305 42.059 0.013 0.000 0.927 19 L HN 0.336 nan 8.230 nan 0.000 0.447 20 I N -2.981 117.575 120.570 -0.024 0.000 2.614 20 I HA -0.148 4.024 4.170 0.004 0.000 0.258 20 I C 1.708 177.844 176.117 0.031 0.000 1.189 20 I CA 1.173 62.478 61.300 0.009 0.000 1.462 20 I CB -0.847 37.108 38.000 -0.075 0.000 1.092 20 I HN 0.227 nan 8.210 nan 0.000 0.442 21 H N 1.149 120.259 119.070 0.066 0.000 2.539 21 H HA 0.338 4.896 4.556 0.004 0.000 0.269 21 H C 1.877 177.235 175.328 0.051 0.000 0.980 21 H CA 0.601 56.670 56.048 0.035 0.000 1.152 21 H CB 0.692 30.483 29.762 0.048 0.000 1.407 21 H HN 0.564 nan 8.280 nan 0.000 0.564 22 G N -1.014 107.879 108.800 0.154 0.000 2.797 22 G HA2 -0.074 3.888 3.960 0.004 0.000 0.209 22 G HA3 -0.074 3.888 3.960 0.004 0.000 0.209 22 G C 0.088 175.048 174.900 0.099 0.000 1.080 22 G CA -0.162 44.994 45.100 0.095 0.000 0.897 22 G HN 0.145 nan 8.290 nan 0.000 0.641 23 D N 1.063 121.545 120.400 0.137 0.000 2.317 23 D HA 0.144 4.786 4.640 0.004 0.000 0.252 23 D C 0.730 177.154 176.300 0.207 0.000 1.174 23 D CA -0.193 53.898 54.000 0.151 0.000 0.866 23 D CB 1.255 42.153 40.800 0.164 0.000 1.127 23 D HN 0.004 nan 8.370 nan 0.000 0.467 24 E N 3.115 123.414 120.200 0.166 0.000 2.152 24 E HA -0.116 4.236 4.350 0.004 0.000 0.192 24 E C 1.420 178.180 176.600 0.266 0.000 0.983 24 E CA 0.748 57.260 56.400 0.186 0.000 0.818 24 E CB 0.219 29.977 29.700 0.097 0.000 0.758 24 E HN 0.674 nan 8.360 nan 0.000 0.467 25 E N 0.561 120.900 120.200 0.231 0.000 2.106 25 E HA -0.156 4.196 4.350 0.004 0.000 0.192 25 E C 2.075 178.870 176.600 0.325 0.000 0.984 25 E CA 0.526 57.080 56.400 0.257 0.000 0.806 25 E CB -0.072 29.763 29.700 0.225 0.000 0.750 25 E HN 0.050 nan 8.360 nan 0.000 0.458 26 L N 0.426 121.859 121.223 0.350 0.000 2.156 26 L HA -0.073 4.270 4.340 0.004 0.000 0.208 26 L C 1.989 179.047 176.870 0.313 0.000 1.095 26 L CA 1.300 56.325 54.840 0.307 0.000 0.770 26 L CB -0.447 41.827 42.059 0.358 0.000 0.914 26 L HN 0.032 nan 8.230 nan 0.000 0.439 27 F N -0.006 120.087 119.950 0.238 0.000 2.134 27 F HA -0.239 4.290 4.527 0.004 0.000 0.299 27 F C 2.374 178.294 175.800 0.200 0.000 1.097 27 F CA 1.745 59.903 58.000 0.262 0.000 1.264 27 F CB -0.186 38.950 39.000 0.227 0.000 1.001 27 F HN 0.168 nan 8.300 nan 0.000 0.479 28 Q N -0.664 119.325 119.800 0.315 0.000 2.124 28 Q HA -0.257 4.085 4.340 0.004 0.000 0.202 28 Q C 2.115 178.149 176.000 0.057 0.000 0.977 28 Q CA 1.960 57.863 55.803 0.166 0.000 0.850 28 Q CB -0.952 27.910 28.738 0.206 0.000 0.901 28 Q HN 0.630 nan 8.270 nan 0.000 0.429 29 H N 0.944 119.980 119.070 -0.055 0.000 2.428 29 H HA -0.003 4.555 4.556 0.004 0.000 0.296 29 H C 1.579 176.791 175.328 -0.193 0.000 1.062 29 H CA 1.453 57.383 56.048 -0.198 0.000 1.350 29 H CB 0.317 29.754 29.762 -0.543 0.000 1.403 29 H HN 0.269 nan 8.280 nan 0.000 0.533 30 E N 0.102 120.221 120.200 -0.135 0.000 2.150 30 E HA -0.126 4.226 4.350 0.004 0.000 0.193 30 E C 2.166 178.691 176.600 -0.125 0.000 0.985 30 E CA 0.908 57.240 56.400 -0.113 0.000 0.814 30 E CB 0.033 29.844 29.700 0.185 0.000 0.752 30 E HN 0.500 nan 8.360 nan 0.000 0.466 31 L N 0.899 122.023 121.223 -0.164 0.000 2.042 31 L HA -0.234 4.108 4.340 0.004 0.000 0.210 31 L C 2.607 179.391 176.870 -0.142 0.000 1.076 31 L CA 1.414 56.180 54.840 -0.124 0.000 0.749 31 L CB -0.377 41.569 42.059 -0.188 0.000 0.893 31 L HN 0.069 nan 8.230 nan 0.000 0.432 32 K N -0.021 120.252 120.400 -0.211 0.000 2.021 32 K HA -0.129 4.193 4.320 0.004 0.000 0.205 32 K C 2.041 178.457 176.600 -0.306 0.000 1.047 32 K CA 1.771 57.920 56.287 -0.231 0.000 0.943 32 K CB 0.015 32.380 32.500 -0.226 0.000 0.725 32 K HN 0.330 nan 8.250 nan 0.000 0.439 33 T N -1.463 112.825 114.554 -0.444 0.000 3.057 33 T HA 0.127 4.480 4.350 0.004 0.000 0.254 33 T C 1.660 176.078 174.700 -0.470 0.000 1.094 33 T CA 0.014 61.844 62.100 -0.450 0.000 1.088 33 T CB 0.161 68.702 68.868 -0.545 0.000 0.934 33 T HN 0.023 nan 8.240 nan 0.000 0.497 34 I N -0.302 119.989 120.570 -0.466 0.000 3.341 34 I HA 0.326 4.498 4.170 0.004 0.000 0.243 34 I C 1.785 177.490 176.117 -0.687 0.000 1.094 34 I CA 0.301 61.224 61.300 -0.629 0.000 1.507 34 I CB -1.134 36.438 38.000 -0.712 0.000 1.441 34 I HN 0.147 nan 8.210 nan 0.000 0.465 35 F N 1.535 121.282 119.950 -0.337 0.000 2.456 35 F HA 0.147 4.676 4.527 0.004 0.000 0.298 35 F C 2.349 178.045 175.800 -0.174 0.000 1.104 35 F CA 0.830 58.658 58.000 -0.286 0.000 1.435 35 F CB -0.543 38.260 39.000 -0.327 0.000 1.078 35 F HN 0.020 nan 8.300 nan 0.000 0.546 36 A N -0.407 122.379 122.820 -0.057 0.000 2.251 36 A HA 0.087 4.409 4.320 0.004 0.000 0.209 36 A C 2.129 179.673 177.584 -0.067 0.000 1.187 36 A CA 0.443 52.462 52.037 -0.029 0.000 0.823 36 A CB -0.410 18.520 19.000 -0.117 0.000 0.846 36 A HN 0.350 nan 8.150 nan 0.000 0.486 37 R N -0.931 119.451 120.500 -0.196 0.000 2.257 37 R HA 0.143 4.486 4.340 0.004 0.000 0.195 37 R C -0.045 176.171 176.300 -0.141 0.000 0.921 37 R CA 0.022 55.976 56.100 -0.245 0.000 1.069 37 R CB 0.173 30.145 30.300 -0.547 0.000 1.115 37 R HN 0.417 nan 8.270 nan 0.000 0.571 38 N N -0.558 118.012 118.700 -0.217 0.000 2.530 38 N HA 0.099 4.841 4.740 0.004 0.000 0.283 38 N C -1.240 174.102 175.510 -0.280 0.000 1.238 38 N CA -0.302 52.686 53.050 -0.103 0.000 0.971 38 N CB 0.436 38.917 38.487 -0.009 0.000 1.195 38 N HN -0.003 nan 8.380 nan 0.000 0.583 39 W N 0.937 122.016 121.300 -0.369 0.000 2.351 39 W HA 0.496 5.158 4.660 0.004 0.000 0.311 39 W C -0.141 176.369 176.519 -0.016 0.000 1.168 39 W CA -0.366 56.779 57.345 -0.335 0.000 1.200 39 W CB 0.527 29.579 29.460 -0.681 0.000 1.221 39 W HN 0.044 nan 8.180 nan 0.000 0.519 40 L N 4.037 125.456 121.223 0.327 0.000 2.408 40 L HA 0.404 4.746 4.340 0.004 0.000 0.268 40 L C -0.472 176.573 176.870 0.291 0.000 0.986 40 L CA -1.352 53.655 54.840 0.279 0.000 0.820 40 L CB 1.497 43.611 42.059 0.092 0.000 1.303 40 L HN 0.205 nan 8.230 nan 0.000 0.411 41 F N 2.555 122.539 119.950 0.056 0.000 2.578 41 F HA 0.146 4.676 4.527 0.004 0.000 0.376 41 F C 0.385 176.083 175.800 -0.171 0.000 1.085 41 F CA 0.368 58.178 58.000 -0.316 0.000 1.260 41 F CB 0.507 39.383 39.000 -0.206 0.000 1.095 41 F HN 0.352 nan 8.300 nan 0.000 0.573 42 L N 2.801 123.311 121.223 -1.189 0.000 2.488 42 L HA 0.255 4.597 4.340 0.004 0.000 0.186 42 L C 0.782 177.019 176.870 -1.055 0.000 1.124 42 L CA 0.633 54.983 54.840 -0.816 0.000 0.838 42 L CB 0.115 41.898 42.059 -0.460 0.000 1.107 42 L HN 0.699 nan 8.230 nan 0.000 0.494 43 T N -3.003 110.849 114.554 -1.170 0.000 2.649 43 T HA 0.276 4.628 4.350 0.004 0.000 0.305 43 T C -1.930 172.578 174.700 -0.320 0.000 1.409 43 T CA -0.498 61.247 62.100 -0.592 0.000 1.021 43 T CB 1.207 69.930 68.868 -0.242 0.000 1.726 43 T HN 0.185 nan 8.240 nan 0.000 0.475 44 H N 0.196 119.108 119.070 -0.265 0.000 2.797 44 H HA 0.397 4.955 4.556 0.004 0.000 0.372 44 H C 0.121 175.313 175.328 -0.227 0.000 1.168 44 H CA -0.415 55.443 56.048 -0.317 0.000 1.163 44 H CB 2.378 31.839 29.762 -0.502 0.000 1.778 44 H HN 0.667 nan 8.280 nan 0.000 0.551 45 D N 1.124 121.294 120.400 -0.383 0.000 2.158 45 D HA -0.186 4.457 4.640 0.004 0.000 0.197 45 D C 1.870 178.195 176.300 0.041 0.000 0.995 45 D CA 1.970 55.877 54.000 -0.154 0.000 0.846 45 D CB -0.176 40.502 40.800 -0.203 0.000 0.941 45 D HN 0.568 nan 8.370 nan 0.000 0.456 46 S N -0.513 115.369 115.700 0.304 0.000 2.547 46 S HA -0.085 4.387 4.470 0.004 0.000 0.235 46 S C 1.568 176.164 174.600 -0.007 0.000 0.980 46 S CA 0.409 58.650 58.200 0.068 0.000 0.941 46 S CB 0.035 63.181 63.200 -0.090 0.000 0.763 46 S HN 0.057 nan 8.310 nan 0.000 0.532 47 L N 0.855 122.077 121.223 -0.001 0.000 2.575 47 L HA 0.530 4.872 4.340 0.004 0.000 0.228 47 L C 0.684 177.540 176.870 -0.024 0.000 1.075 47 L CA 0.462 55.291 54.840 -0.019 0.000 0.867 47 L CB 0.166 42.221 42.059 -0.007 0.000 1.097 47 L HN 0.616 nan 8.230 nan 0.000 0.485 48 I N -3.927 116.631 120.570 -0.020 0.000 2.956 48 I HA 0.336 4.509 4.170 0.004 0.000 0.311 48 I C -1.877 174.234 176.117 -0.010 0.000 1.436 48 I CA -1.291 60.001 61.300 -0.013 0.000 0.872 48 I CB 1.161 39.163 38.000 0.003 0.000 2.099 48 I HN -0.169 nan 8.210 nan 0.000 0.624 49 P HA 0.057 nan 4.420 nan 0.000 0.220 49 P C 0.738 178.035 177.300 -0.005 0.000 1.152 49 P CA 1.011 64.105 63.100 -0.011 0.000 0.812 49 P CB 0.453 32.146 31.700 -0.012 0.000 0.792 50 A N 0.241 123.062 122.820 0.001 0.000 2.340 50 A HA 0.632 4.955 4.320 0.004 0.000 0.331 50 A C -2.658 174.939 177.584 0.022 0.000 1.140 50 A CA -2.311 49.730 52.037 0.007 0.000 0.801 50 A CB -0.030 18.972 19.000 0.003 0.000 1.234 50 A HN -0.117 nan 8.150 nan 0.000 0.469 51 P HA 0.126 nan 4.420 nan 0.000 0.259 51 P C 1.128 178.455 177.300 0.046 0.000 1.163 51 P CA 2.385 65.505 63.100 0.033 0.000 0.760 51 P CB 0.378 32.091 31.700 0.021 0.000 0.762 52 G N 2.393 111.238 108.800 0.074 0.000 2.268 52 G HA2 -0.225 3.737 3.960 0.004 0.000 0.240 52 G HA3 -0.225 3.737 3.960 0.004 0.000 0.240 52 G C 0.065 175.076 174.900 0.185 0.000 1.010 52 G CA -0.147 45.015 45.100 0.103 0.000 0.618 52 G HN 0.510 nan 8.290 nan 0.000 0.516 53 D N 0.747 121.222 120.400 0.124 0.000 2.488 53 D HA 0.507 5.149 4.640 0.004 0.000 0.238 53 D C 0.354 176.773 176.300 0.198 0.000 1.138 53 D CA 1.047 55.099 54.000 0.088 0.000 0.873 53 D CB 0.300 41.114 40.800 0.022 0.000 1.183 53 D HN 0.727 nan 8.370 nan 0.000 0.458 54 Y N -0.856 119.512 120.300 0.113 0.000 2.597 54 Y HA 0.609 5.162 4.550 0.004 0.000 0.340 54 Y C -1.151 174.805 175.900 0.094 0.000 1.097 54 Y CA -1.281 56.899 58.100 0.134 0.000 1.037 54 Y CB 0.767 39.385 38.460 0.263 0.000 1.305 54 Y HN 0.179 nan 8.280 nan 0.000 0.463 55 V N -0.995 119.029 119.914 0.184 0.000 3.102 55 V HA 0.909 5.031 4.120 0.004 0.000 0.312 55 V C -0.305 175.928 176.094 0.231 0.000 1.135 55 V CA -0.518 61.857 62.300 0.126 0.000 1.022 55 V CB 1.362 33.233 31.823 0.080 0.000 1.056 55 V HN 1.164 nan 8.190 nan 0.000 0.436 56 T N -0.236 114.440 114.554 0.204 0.000 2.943 56 T HA 0.939 5.291 4.350 0.004 0.000 0.284 56 T C -0.096 174.748 174.700 0.241 0.000 1.015 56 T CA -0.056 62.151 62.100 0.177 0.000 1.042 56 T CB 1.577 70.537 68.868 0.154 0.000 1.055 56 T HN 2.029 nan 8.240 nan 0.000 0.500 57 A N 1.405 124.343 122.820 0.196 0.000 2.609 57 A HA 0.739 5.062 4.320 0.004 0.000 0.291 57 A C -1.072 176.535 177.584 0.038 0.000 1.096 57 A CA -1.130 51.029 52.037 0.204 0.000 0.684 57 A CB 1.378 20.402 19.000 0.041 0.000 1.282 57 A HN 0.654 nan 8.150 nan 0.000 0.412 58 K N 0.508 120.813 120.400 -0.158 0.000 2.110 58 K HA 0.626 4.949 4.320 0.004 0.000 0.263 58 K C -0.915 175.587 176.600 -0.163 0.000 0.975 58 K CA -0.086 56.100 56.287 -0.168 0.000 0.895 58 K CB 1.297 33.623 32.500 -0.290 0.000 1.060 58 K HN 0.727 nan 8.250 nan 0.000 0.448 59 M N 1.838 121.389 119.600 -0.081 0.000 1.987 59 M HA 0.210 4.692 4.480 0.004 0.000 0.298 59 M C 0.460 176.727 176.300 -0.055 0.000 0.892 59 M CA -0.171 55.117 55.300 -0.021 0.000 0.885 59 M CB 1.344 33.997 32.600 0.088 0.000 1.469 59 M HN 0.975 nan 8.290 nan 0.000 0.389 60 G N 2.437 111.084 108.800 -0.255 0.000 2.531 60 G HA2 -0.304 3.659 3.960 0.004 0.000 0.274 60 G HA3 -0.304 3.659 3.960 0.004 0.000 0.274 60 G C 0.334 174.982 174.900 -0.419 0.000 1.159 60 G CA 0.400 45.109 45.100 -0.653 0.000 0.969 60 G HN 0.861 nan 8.290 nan 0.000 0.554 61 I N -1.086 119.310 120.570 -0.289 0.000 3.728 61 I HA 0.337 4.509 4.170 0.004 0.000 0.307 61 I C 0.153 176.219 176.117 -0.084 0.000 1.276 61 I CA 0.217 61.436 61.300 -0.135 0.000 1.285 61 I CB -0.148 37.822 38.000 -0.049 0.000 1.038 61 I HN 0.219 nan 8.210 nan 0.000 0.445 62 D N 3.155 123.507 120.400 -0.080 0.000 2.344 62 D HA 0.147 4.790 4.640 0.004 0.000 0.244 62 D C -0.463 175.838 176.300 0.002 0.000 1.134 62 D CA 0.214 54.193 54.000 -0.034 0.000 0.930 62 D CB 1.664 42.447 40.800 -0.029 0.000 1.175 62 D HN 0.340 nan 8.370 nan 0.000 0.437 63 E N 0.767 120.978 120.200 0.018 0.000 2.210 63 E HA 0.421 4.773 4.350 0.004 0.000 0.266 63 E C -1.177 175.445 176.600 0.036 0.000 0.883 63 E CA -0.799 55.618 56.400 0.029 0.000 0.761 63 E CB 1.643 31.364 29.700 0.035 0.000 1.156 63 E HN 0.254 nan 8.360 nan 0.000 0.412 64 V N 1.582 121.516 119.914 0.033 0.000 2.864 64 V HA 0.619 4.741 4.120 0.004 0.000 0.314 64 V C -0.312 175.781 176.094 -0.001 0.000 1.073 64 V CA -0.962 61.349 62.300 0.018 0.000 0.956 64 V CB 1.558 33.376 31.823 -0.008 0.000 1.023 64 V HN 0.625 nan 8.190 nan 0.000 0.435 65 I N 2.703 123.259 120.570 -0.023 0.000 2.331 65 I HA 0.523 4.695 4.170 0.004 0.000 0.292 65 I C -0.628 175.507 176.117 0.030 0.000 0.998 65 I CA -0.692 60.582 61.300 -0.043 0.000 1.267 65 I CB 1.796 39.640 38.000 -0.261 0.000 1.386 65 I HN 0.446 nan 8.210 nan 0.000 0.476 66 V N 5.198 125.158 119.914 0.076 0.000 2.350 66 V HA 0.370 4.493 4.120 0.004 0.000 0.285 66 V C -0.118 176.067 176.094 0.152 0.000 1.014 66 V CA -0.373 61.954 62.300 0.046 0.000 0.831 66 V CB 1.382 33.194 31.823 -0.018 0.000 1.000 66 V HN 0.773 nan 8.190 nan 0.000 0.433 67 S N 4.358 120.162 115.700 0.173 0.000 2.500 67 S HA 0.675 5.148 4.470 0.004 0.000 0.301 67 S C -0.434 174.265 174.600 0.166 0.000 1.092 67 S CA -0.839 57.516 58.200 0.260 0.000 1.030 67 S CB 1.394 64.818 63.200 0.374 0.000 1.031 67 S HN 0.780 nan 8.310 nan 0.000 0.483 68 R N 3.519 124.105 120.500 0.143 0.000 2.248 68 R HA 0.299 4.642 4.340 0.004 0.000 0.328 68 R C 0.184 176.539 176.300 0.092 0.000 1.067 68 R CA -0.031 56.119 56.100 0.084 0.000 0.924 68 R CB 0.266 30.599 30.300 0.056 0.000 1.013 68 R HN 0.601 nan 8.270 nan 0.000 0.454 69 Q N 2.826 122.673 119.800 0.078 0.000 2.471 69 Q HA 0.067 4.410 4.340 0.004 0.000 0.223 69 Q C 0.381 176.409 176.000 0.046 0.000 1.045 69 Q CA -0.287 55.560 55.803 0.074 0.000 0.956 69 Q CB 0.437 29.218 28.738 0.072 0.000 1.249 69 Q HN 0.618 nan 8.270 nan 0.000 0.549 70 N N 1.322 120.045 118.700 0.038 0.000 2.309 70 N HA -0.144 4.598 4.740 0.004 0.000 0.182 70 N C 0.811 176.332 175.510 0.017 0.000 1.018 70 N CA 1.181 54.245 53.050 0.023 0.000 0.876 70 N CB -0.055 38.442 38.487 0.016 0.000 0.972 70 N HN 0.570 nan 8.380 nan 0.000 0.434 71 D N -1.012 119.400 120.400 0.020 0.000 2.349 71 D HA 0.090 4.732 4.640 0.004 0.000 0.224 71 D C 1.227 177.533 176.300 0.010 0.000 1.029 71 D CA 0.657 54.665 54.000 0.013 0.000 0.879 71 D CB -0.274 40.535 40.800 0.015 0.000 0.906 71 D HN 0.236 nan 8.370 nan 0.000 0.528 72 G N -0.017 108.790 108.800 0.012 0.000 2.217 72 G HA2 -0.289 3.673 3.960 0.004 0.000 0.246 72 G HA3 -0.289 3.673 3.960 0.004 0.000 0.246 72 G C 0.486 175.386 174.900 0.001 0.000 0.990 72 G CA 0.449 45.551 45.100 0.004 0.000 0.627 72 G HN 0.847 nan 8.290 nan 0.000 0.522 73 S N -0.310 115.395 115.700 0.007 0.000 2.655 73 S HA 0.764 5.236 4.470 0.004 0.000 0.265 73 S C 0.093 174.698 174.600 0.008 0.000 1.240 73 S CA -0.344 57.857 58.200 0.002 0.000 0.986 73 S CB 1.654 64.858 63.200 0.006 0.000 0.985 73 S HN 0.705 nan 8.310 nan 0.000 0.562 74 I N 0.809 121.374 120.570 -0.008 0.000 2.466 74 I HA 0.494 4.666 4.170 0.004 0.000 0.289 74 I C 0.080 176.171 176.117 -0.043 0.000 1.026 74 I CA -0.559 60.733 61.300 -0.013 0.000 1.078 74 I CB 1.899 39.876 38.000 -0.038 0.000 1.249 74 I HN 0.603 nan 8.210 nan 0.000 0.429 75 R N 4.026 124.501 120.500 -0.042 0.000 2.803 75 R HA 0.892 5.235 4.340 0.004 0.000 0.276 75 R C -1.056 175.037 176.300 -0.344 0.000 0.978 75 R CA -0.861 55.115 56.100 -0.206 0.000 0.939 75 R CB 2.363 32.588 30.300 -0.125 0.000 1.179 75 R HN 0.683 nan 8.270 nan 0.000 0.472 76 A N 2.436 124.882 122.820 -0.624 0.000 2.371 76 A HA 0.791 5.113 4.320 0.004 0.000 0.311 76 A C -1.398 175.702 177.584 -0.807 0.000 1.068 76 A CA -0.518 51.211 52.037 -0.513 0.000 0.744 76 A CB 0.775 19.581 19.000 -0.322 0.000 1.239 76 A HN 0.533 nan 8.150 nan 0.000 0.435 77 F N 0.779 120.694 119.950 -0.058 0.000 2.588 77 F HA 0.541 5.070 4.527 0.004 0.000 0.314 77 F C -0.062 175.710 175.800 -0.047 0.000 1.069 77 F CA -0.979 56.992 58.000 -0.048 0.000 0.931 77 F CB 1.587 40.537 39.000 -0.083 0.000 1.260 77 F HN 0.402 nan 8.300 nan 0.000 0.465 78 L N 2.342 123.671 121.223 0.176 0.000 2.490 78 L HA 0.057 4.400 4.340 0.004 0.000 0.274 78 L C 0.686 177.556 176.870 -0.001 0.000 1.201 78 L CA 0.178 55.072 54.840 0.090 0.000 0.869 78 L CB -0.111 41.985 42.059 0.061 0.000 1.123 78 L HN 0.559 nan 8.230 nan 0.000 0.484 79 N N 3.252 121.931 118.700 -0.034 0.000 3.259 79 N HA 0.191 4.933 4.740 0.004 0.000 0.308 79 N C -1.573 173.882 175.510 -0.091 0.000 1.334 79 N CA 0.031 53.024 53.050 -0.096 0.000 1.202 79 N CB -0.227 38.219 38.487 -0.070 0.000 1.485 79 N HN 0.259 nan 8.380 nan 0.000 0.549 80 V N 0.724 120.570 119.914 -0.112 0.000 2.668 80 V HA 0.233 4.355 4.120 0.004 0.000 0.304 80 V C -0.064 175.948 176.094 -0.138 0.000 1.071 80 V CA -1.407 60.840 62.300 -0.089 0.000 0.894 80 V CB 1.302 33.091 31.823 -0.057 0.000 1.008 80 V HN 0.306 nan 8.190 nan 0.000 0.425 81 C N 5.478 124.731 119.300 -0.078 0.000 2.637 81 C HA 0.273 4.735 4.460 0.004 0.000 0.418 81 C C 2.002 176.999 174.990 0.011 0.000 1.319 81 C CA -0.304 58.695 59.018 -0.032 0.000 1.949 81 C CB 0.131 27.937 27.740 0.110 0.000 2.639 81 C HN 0.928 nan 8.230 nan 0.000 0.594 82 R N 2.168 122.754 120.500 0.143 0.000 2.316 82 R HA -0.029 4.313 4.340 0.004 0.000 0.202 82 R C 1.737 178.104 176.300 0.111 0.000 1.029 82 R CA 0.880 57.102 56.100 0.203 0.000 1.018 82 R CB -0.811 29.761 30.300 0.454 0.000 0.888 82 R HN 0.890 nan 8.270 nan 0.000 0.471 83 H N 0.451 119.341 119.070 -0.301 0.000 2.283 83 H HA 0.154 4.712 4.556 0.004 0.000 0.323 83 H C 0.457 175.593 175.328 -0.320 0.000 1.088 83 H CA 0.396 56.048 56.048 -0.661 0.000 1.511 83 H CB 0.629 29.436 29.762 -1.593 0.000 1.473 83 H HN -0.106 nan 8.280 nan 0.000 0.564 84 R N -0.078 120.102 120.500 -0.534 0.000 2.629 84 R HA 0.165 4.507 4.340 0.004 0.000 0.386 84 R C 0.503 176.751 176.300 -0.086 0.000 1.071 84 R CA 0.469 56.345 56.100 -0.374 0.000 1.104 84 R CB 1.331 31.353 30.300 -0.463 0.000 1.370 84 R HN 0.738 nan 8.270 nan 0.000 0.574 85 G N 1.952 110.724 108.800 -0.047 0.000 2.136 85 G HA2 -0.328 3.635 3.960 0.004 0.000 0.242 85 G HA3 -0.328 3.635 3.960 0.004 0.000 0.242 85 G C 0.204 175.116 174.900 0.019 0.000 0.989 85 G CA 0.296 45.389 45.100 -0.013 0.000 0.682 85 G HN 0.313 nan 8.290 nan 0.000 0.522 86 K N 0.507 120.949 120.400 0.070 0.000 2.380 86 K HA 0.326 4.648 4.320 0.004 0.000 0.267 86 K C 0.464 177.078 176.600 0.023 0.000 0.990 86 K CA 0.286 56.611 56.287 0.062 0.000 0.946 86 K CB 0.127 32.707 32.500 0.134 0.000 0.937 86 K HN 0.077 nan 8.250 nan 0.000 0.491 87 T N 4.562 119.118 114.554 0.003 0.000 2.817 87 T HA -0.002 4.350 4.350 0.004 0.000 0.295 87 T C 1.271 175.969 174.700 -0.003 0.000 0.958 87 T CA -0.382 61.712 62.100 -0.011 0.000 1.157 87 T CB 0.566 69.428 68.868 -0.009 0.000 0.898 87 T HN 0.436 nan 8.240 nan 0.000 0.536 88 L N 6.013 127.217 121.223 -0.033 0.000 1.994 88 L HA 0.059 4.402 4.340 0.004 0.000 0.208 88 L C 0.740 177.599 176.870 -0.018 0.000 1.071 88 L CA 1.729 56.555 54.840 -0.023 0.000 0.745 88 L CB 0.024 42.011 42.059 -0.121 0.000 0.892 88 L HN 0.424 nan 8.230 nan 0.000 0.431 89 V N -0.634 119.234 119.914 -0.077 0.000 2.513 89 V HA 0.342 4.465 4.120 0.004 0.000 0.299 89 V C 0.528 176.633 176.094 0.018 0.000 1.035 89 V CA 0.192 62.468 62.300 -0.039 0.000 0.889 89 V CB 1.551 33.265 31.823 -0.181 0.000 0.988 89 V HN 0.379 nan 8.190 nan 0.000 0.440 90 S N 2.012 117.747 115.700 0.059 0.000 2.749 90 S HA 0.319 4.791 4.470 0.004 0.000 0.246 90 S C -0.080 174.562 174.600 0.070 0.000 1.023 90 S CA -0.089 58.143 58.200 0.053 0.000 1.012 90 S CB 0.384 63.608 63.200 0.039 0.000 0.942 90 S HN 0.797 nan 8.310 nan 0.000 0.531 91 V N -1.779 118.202 119.914 0.113 0.000 3.166 91 V HA 0.622 4.744 4.120 0.004 0.000 0.317 91 V C 0.690 176.851 176.094 0.111 0.000 1.136 91 V CA -0.935 61.428 62.300 0.104 0.000 1.035 91 V CB 1.439 33.342 31.823 0.133 0.000 1.110 91 V HN 0.163 nan 8.190 nan 0.000 0.450 92 E N 0.888 121.115 120.200 0.044 0.000 2.250 92 E HA 0.516 4.868 4.350 0.004 0.000 0.192 92 E C 0.539 177.141 176.600 0.003 0.000 0.986 92 E CA 0.988 57.398 56.400 0.017 0.000 0.849 92 E CB 0.836 30.490 29.700 -0.077 0.000 0.797 92 E HN 0.996 nan 8.360 nan 0.000 0.482 93 A N -0.033 122.742 122.820 -0.076 0.000 2.601 93 A HA 0.748 5.070 4.320 0.004 0.000 0.291 93 A C -0.373 176.918 177.584 -0.487 0.000 1.075 93 A CA -0.177 51.682 52.037 -0.297 0.000 0.671 93 A CB 1.542 20.429 19.000 -0.188 0.000 1.277 93 A HN 0.153 nan 8.150 nan 0.000 0.417 94 G N -0.027 108.212 108.800 -0.935 0.000 2.356 94 G HA2 0.459 4.421 3.960 0.004 0.000 0.281 94 G HA3 0.459 4.421 3.960 0.004 0.000 0.281 94 G C -1.961 172.669 174.900 -0.450 0.000 1.246 94 G CA 0.029 44.811 45.100 -0.530 0.000 0.889 94 G HN 1.160 nan 8.290 nan 0.000 0.486 95 N N 0.135 118.828 118.700 -0.011 0.000 2.430 95 N HA 0.670 5.412 4.740 0.004 0.000 0.290 95 N C -0.803 174.840 175.510 0.222 0.000 1.063 95 N CA 0.311 53.437 53.050 0.125 0.000 0.883 95 N CB 1.939 40.449 38.487 0.038 0.000 1.465 95 N HN 1.384 nan 8.380 nan 0.000 0.493 96 A N 2.834 125.786 122.820 0.220 0.000 2.610 96 A HA 0.452 4.774 4.320 0.004 0.000 0.291 96 A C -0.378 177.110 177.584 -0.160 0.000 1.086 96 A CA -0.524 51.502 52.037 -0.017 0.000 0.677 96 A CB 1.262 20.178 19.000 -0.139 0.000 1.278 96 A HN 0.619 nan 8.150 nan 0.000 0.414 97 K N -0.062 120.213 120.400 -0.209 0.000 2.353 97 K HA 0.423 4.745 4.320 0.004 0.000 0.195 97 K C 0.665 177.074 176.600 -0.318 0.000 1.031 97 K CA 0.866 57.036 56.287 -0.195 0.000 1.079 97 K CB 0.964 33.397 32.500 -0.112 0.000 0.857 97 K HN 0.985 nan 8.250 nan 0.000 0.535 98 G N -0.060 108.423 108.800 -0.529 0.000 2.623 98 G HA2 0.547 4.510 3.960 0.004 0.000 0.290 98 G HA3 0.547 4.510 3.960 0.004 0.000 0.290 98 G C -1.862 172.557 174.900 -0.802 0.000 1.437 98 G CA -0.802 43.972 45.100 -0.544 0.000 0.798 98 G HN -0.015 nan 8.290 nan 0.000 0.488 99 F N 0.107 120.066 119.950 0.015 0.000 2.536 99 F HA 0.551 5.080 4.527 0.004 0.000 0.322 99 F C 0.035 175.914 175.800 0.132 0.000 1.144 99 F CA -0.939 57.076 58.000 0.024 0.000 0.924 99 F CB 2.542 41.520 39.000 -0.035 0.000 1.181 99 F HN 0.261 nan 8.300 nan 0.000 0.438 100 V N 2.436 122.496 119.914 0.243 0.000 2.394 100 V HA 0.211 4.333 4.120 0.004 0.000 0.282 100 V C -0.064 176.176 176.094 0.243 0.000 1.031 100 V CA -0.961 61.468 62.300 0.214 0.000 0.881 100 V CB 1.582 33.476 31.823 0.118 0.000 0.982 100 V HN 0.984 nan 8.190 nan 0.000 0.451 101 C N 5.165 124.646 119.300 0.302 0.000 2.566 101 C HA 0.220 4.682 4.460 0.004 0.000 0.393 101 C C 1.967 177.081 174.990 0.207 0.000 1.309 101 C CA 0.170 59.349 59.018 0.269 0.000 1.801 101 C CB -0.222 27.726 27.740 0.347 0.000 2.493 101 C HN 1.092 nan 8.230 nan 0.000 0.575 102 S N 4.916 120.708 115.700 0.153 0.000 2.607 102 S HA -0.101 4.372 4.470 0.004 0.000 0.224 102 S C 1.273 175.949 174.600 0.127 0.000 0.969 102 S CA 0.396 58.666 58.200 0.117 0.000 0.927 102 S CB -0.417 62.826 63.200 0.072 0.000 0.772 102 S HN 0.938 nan 8.310 nan 0.000 0.533 103 Y N 2.989 123.267 120.300 -0.036 0.000 2.134 103 Y HA 0.109 4.662 4.550 0.004 0.000 0.283 103 Y C 1.524 177.182 175.900 -0.405 0.000 1.108 103 Y CA 1.125 59.092 58.100 -0.222 0.000 1.096 103 Y CB -0.808 37.536 38.460 -0.192 0.000 1.005 103 Y HN 0.430 nan 8.280 nan 0.000 0.487 104 H N -1.075 118.093 119.070 0.163 0.000 2.672 104 H HA 0.367 4.926 4.556 0.004 0.000 0.277 104 H C 1.386 176.827 175.328 0.190 0.000 1.074 104 H CA 0.334 56.439 56.048 0.096 0.000 1.173 104 H CB 0.316 30.046 29.762 -0.053 0.000 1.558 104 H HN 0.483 nan 8.280 nan 0.000 0.539 105 G N 0.031 108.987 108.800 0.260 0.000 2.148 105 G HA2 -0.289 3.674 3.960 0.004 0.000 0.254 105 G HA3 -0.289 3.674 3.960 0.004 0.000 0.254 105 G C -0.299 174.770 174.900 0.282 0.000 0.981 105 G CA -0.206 45.032 45.100 0.229 0.000 0.670 105 G HN 0.221 nan 8.290 nan 0.000 0.528 106 W N 0.626 121.931 121.300 0.008 0.000 2.314 106 W HA 0.470 5.133 4.660 0.004 0.000 0.339 106 W C 0.941 177.335 176.519 -0.210 0.000 1.293 106 W CA 0.564 57.810 57.345 -0.165 0.000 1.288 106 W CB 0.375 29.728 29.460 -0.179 0.000 1.186 106 W HN 0.607 nan 8.180 nan 0.000 0.566 107 G N 3.615 112.284 108.800 -0.219 0.000 2.422 107 G HA2 0.639 4.601 3.960 0.004 0.000 0.317 107 G HA3 0.639 4.601 3.960 0.004 0.000 0.317 107 G C -1.722 172.964 174.900 -0.357 0.000 1.210 107 G CA -0.646 44.355 45.100 -0.165 0.000 0.930 107 G HN 0.215 nan 8.290 nan 0.000 0.468 108 F N 1.211 121.184 119.950 0.038 0.000 2.458 108 F HA 0.629 5.158 4.527 0.004 0.000 0.330 108 F C 1.110 176.883 175.800 -0.045 0.000 1.082 108 F CA -0.434 57.568 58.000 0.003 0.000 0.995 108 F CB 2.100 41.128 39.000 0.047 0.000 1.170 108 F HN 0.599 nan 8.300 nan 0.000 0.478 109 G N 0.267 109.116 108.800 0.081 0.000 2.616 109 G HA2 0.209 4.171 3.960 0.004 0.000 0.268 109 G HA3 0.209 4.171 3.960 0.004 0.000 0.268 109 G C 0.681 175.582 174.900 0.001 0.000 1.213 109 G CA -0.493 44.596 45.100 -0.018 0.000 0.926 109 G HN 0.656 nan 8.290 nan 0.000 0.523 110 S N 0.317 115.986 115.700 -0.050 0.000 2.440 110 S HA -0.150 4.322 4.470 0.004 0.000 0.238 110 S C 2.023 176.726 174.600 0.172 0.000 1.010 110 S CA 1.416 59.669 58.200 0.088 0.000 0.972 110 S CB -0.190 63.029 63.200 0.031 0.000 0.774 110 S HN 0.767 nan 8.310 nan 0.000 0.501 111 N N 0.180 118.921 118.700 0.069 0.000 2.322 111 N HA 0.199 4.941 4.740 0.004 0.000 0.194 111 N C 0.959 176.387 175.510 -0.138 0.000 1.126 111 N CA 0.804 53.927 53.050 0.122 0.000 0.845 111 N CB -0.155 38.388 38.487 0.094 0.000 0.976 111 N HN 0.308 nan 8.380 nan 0.000 0.475 112 G N -0.390 108.061 108.800 -0.583 0.000 2.217 112 G HA2 -0.287 3.675 3.960 0.004 0.000 0.246 112 G HA3 -0.287 3.675 3.960 0.004 0.000 0.246 112 G C -0.354 174.396 174.900 -0.250 0.000 0.990 112 G CA 0.045 44.502 45.100 -1.073 0.000 0.627 112 G HN 0.487 nan 8.290 nan 0.000 0.522 113 E N 0.116 120.277 120.200 -0.064 0.000 2.338 113 E HA 0.422 4.774 4.350 0.004 0.000 0.272 113 E C 0.076 176.714 176.600 0.064 0.000 1.029 113 E CA -0.747 55.667 56.400 0.023 0.000 0.872 113 E CB 1.404 31.094 29.700 -0.017 0.000 1.015 113 E HN 0.239 nan 8.360 nan 0.000 0.417 114 L N 3.749 124.977 121.223 0.008 0.000 2.407 114 L HA -0.003 4.339 4.340 0.004 0.000 0.282 114 L C 0.603 177.292 176.870 -0.301 0.000 1.110 114 L CA 0.928 55.589 54.840 -0.298 0.000 0.863 114 L CB 0.249 42.110 42.059 -0.331 0.000 1.207 114 L HN 0.566 nan 8.230 nan 0.000 0.454 115 Q N 2.136 121.752 119.800 -0.307 0.000 2.324 115 Q HA 0.187 4.529 4.340 0.004 0.000 0.207 115 Q C -0.011 175.820 176.000 -0.281 0.000 0.928 115 Q CA 0.764 56.426 55.803 -0.234 0.000 0.890 115 Q CB 0.454 29.091 28.738 -0.167 0.000 1.001 115 Q HN 0.825 nan 8.270 nan 0.000 0.517 116 S N -1.116 114.368 115.700 -0.359 0.000 2.556 116 S HA 0.633 5.106 4.470 0.004 0.000 0.271 116 S C -1.004 173.307 174.600 -0.482 0.000 1.135 116 S CA -0.874 57.109 58.200 -0.361 0.000 0.858 116 S CB 2.279 65.326 63.200 -0.254 0.000 1.114 116 S HN -0.089 nan 8.310 nan 0.000 0.468 117 V N 2.484 122.109 119.914 -0.481 0.000 2.569 117 V HA 0.487 4.609 4.120 0.004 0.000 0.301 117 V C -2.648 173.292 176.094 -0.257 0.000 1.044 117 V CA -1.899 60.074 62.300 -0.544 0.000 0.874 117 V CB 1.905 33.215 31.823 -0.855 0.000 1.002 117 V HN 0.846 nan 8.190 nan 0.000 0.424 118 P HA 0.131 nan 4.420 nan 0.000 0.258 118 P C -0.170 177.124 177.300 -0.010 0.000 1.172 118 P CA 0.406 63.391 63.100 -0.191 0.000 0.762 118 P CB -0.201 31.506 31.700 0.011 0.000 0.764 119 F N 0.630 120.584 119.950 0.008 0.000 3.074 119 F HA -0.231 4.298 4.527 0.004 0.000 0.287 119 F C 1.678 177.501 175.800 0.037 0.000 0.932 119 F CA 0.950 58.959 58.000 0.016 0.000 0.995 119 F CB -2.392 36.622 39.000 0.023 0.000 0.966 119 F HN 0.419 nan 8.300 nan 0.000 0.721 120 E N 0.882 121.140 120.200 0.097 0.000 2.049 120 E HA -0.293 4.059 4.350 0.004 0.000 0.198 120 E C 2.303 178.979 176.600 0.127 0.000 1.007 120 E CA 1.856 58.317 56.400 0.102 0.000 0.809 120 E CB -0.033 29.617 29.700 -0.084 0.000 0.749 120 E HN 0.617 nan 8.360 nan 0.000 0.450 121 K N 0.052 120.495 120.400 0.072 0.000 2.057 121 K HA -0.180 4.143 4.320 0.004 0.000 0.207 121 K C 1.543 178.182 176.600 0.064 0.000 1.049 121 K CA 1.816 58.136 56.287 0.054 0.000 0.931 121 K CB 0.018 32.537 32.500 0.032 0.000 0.714 121 K HN 0.114 nan 8.250 nan 0.000 0.440 122 D N 0.463 120.916 120.400 0.088 0.000 2.194 122 D HA -0.064 4.578 4.640 0.004 0.000 0.204 122 D C 1.948 178.259 176.300 0.018 0.000 0.964 122 D CA 0.824 54.853 54.000 0.049 0.000 0.846 122 D CB 0.148 40.976 40.800 0.046 0.000 0.962 122 D HN 0.241 nan 8.370 nan 0.000 0.490 123 L N -1.214 120.029 121.223 0.033 0.000 2.185 123 L HA 0.003 4.346 4.340 0.004 0.000 0.198 123 L C 1.973 178.738 176.870 -0.174 0.000 1.079 123 L CA 0.511 55.297 54.840 -0.091 0.000 0.780 123 L CB -0.286 41.704 42.059 -0.115 0.000 0.955 123 L HN -0.042 nan 8.230 nan 0.000 0.462 124 Y N 0.084 120.380 120.300 -0.007 0.000 2.490 124 Y HA 0.204 4.756 4.550 0.004 0.000 0.285 124 Y C 1.859 177.745 175.900 -0.023 0.000 1.117 124 Y CA 0.520 58.607 58.100 -0.021 0.000 1.262 124 Y CB -0.257 38.170 38.460 -0.055 0.000 1.043 124 Y HN 0.297 nan 8.280 nan 0.000 0.553 125 G N 0.714 109.581 108.800 0.112 0.000 2.596 125 G HA2 -0.346 3.616 3.960 0.004 0.000 0.304 125 G HA3 -0.346 3.616 3.960 0.004 0.000 0.304 125 G C 0.904 175.833 174.900 0.050 0.000 1.189 125 G CA 0.693 45.828 45.100 0.058 0.000 0.986 125 G HN 0.280 nan 8.290 nan 0.000 0.548 126 E N 0.541 120.761 120.200 0.033 0.000 2.481 126 E HA 0.245 4.597 4.350 0.004 0.000 0.198 126 E C 2.485 179.095 176.600 0.016 0.000 1.027 126 E CA 0.764 57.170 56.400 0.011 0.000 0.900 126 E CB 0.412 30.114 29.700 0.003 0.000 0.993 126 E HN 0.295 nan 8.360 nan 0.000 0.482 127 S N 0.758 116.488 115.700 0.051 0.000 2.423 127 S HA -0.070 4.402 4.470 0.004 0.000 0.231 127 S C 0.851 175.474 174.600 0.039 0.000 1.014 127 S CA 0.218 58.455 58.200 0.061 0.000 0.965 127 S CB -0.028 63.238 63.200 0.111 0.000 0.785 127 S HN 0.122 nan 8.310 nan 0.000 0.495 128 L N 3.275 124.491 121.223 -0.011 0.000 2.315 128 L HA 0.253 4.596 4.340 0.004 0.000 0.283 128 L C 0.238 177.017 176.870 -0.151 0.000 1.089 128 L CA 0.112 54.859 54.840 -0.155 0.000 0.833 128 L CB 0.273 42.032 42.059 -0.501 0.000 1.170 128 L HN 0.055 nan 8.230 nan 0.000 0.442 129 N N 4.391 123.028 118.700 -0.105 0.000 2.602 129 N HA 0.067 4.810 4.740 0.004 0.000 0.238 129 N C 0.566 176.008 175.510 -0.114 0.000 1.084 129 N CA -0.237 52.761 53.050 -0.086 0.000 0.952 129 N CB 0.464 38.929 38.487 -0.037 0.000 1.244 129 N HN 0.672 nan 8.380 nan 0.000 0.512 130 K N 1.680 121.978 120.400 -0.170 0.000 2.211 130 K HA -0.153 4.169 4.320 0.004 0.000 0.204 130 K C 1.374 177.914 176.600 -0.100 0.000 1.047 130 K CA 1.175 57.345 56.287 -0.195 0.000 0.935 130 K CB 0.188 32.532 32.500 -0.260 0.000 0.728 130 K HN 0.294 nan 8.250 nan 0.000 0.452 131 K N 0.346 120.706 120.400 -0.068 0.000 2.211 131 K HA -0.095 4.228 4.320 0.004 0.000 0.204 131 K C 1.547 178.148 176.600 0.002 0.000 1.047 131 K CA 1.064 57.334 56.287 -0.028 0.000 0.935 131 K CB -0.062 32.424 32.500 -0.023 0.000 0.728 131 K HN 0.146 nan 8.250 nan 0.000 0.452 132 C N -0.139 119.164 119.300 0.005 0.000 2.697 132 C HA 0.262 4.724 4.460 0.004 0.000 0.267 132 C C 0.973 176.002 174.990 0.065 0.000 1.278 132 C CA -0.294 58.744 59.018 0.033 0.000 1.708 132 C CB -0.703 27.055 27.740 0.029 0.000 1.860 132 C HN 0.311 nan 8.230 nan 0.000 0.589 133 L N 0.695 121.958 121.223 0.067 0.000 3.017 133 L HA 0.290 4.633 4.340 0.004 0.000 0.255 133 L C 1.309 178.325 176.870 0.242 0.000 1.247 133 L CA -0.168 54.764 54.840 0.153 0.000 1.038 133 L CB -0.230 41.898 42.059 0.116 0.000 1.380 133 L HN 0.355 nan 8.230 nan 0.000 0.548 134 G N 0.111 109.012 108.800 0.168 0.000 2.569 134 G HA2 0.314 4.277 3.960 0.004 0.000 0.249 134 G HA3 0.314 4.277 3.960 0.004 0.000 0.249 134 G C -0.133 174.842 174.900 0.125 0.000 1.216 134 G CA -0.544 44.662 45.100 0.176 0.000 0.845 134 G HN -0.093 nan 8.290 nan 0.000 0.568 135 L N 0.240 121.443 121.223 -0.034 0.000 2.514 135 L HA 0.066 4.408 4.340 0.004 0.000 0.280 135 L C 1.172 178.111 176.870 0.115 0.000 1.223 135 L CA 0.179 54.934 54.840 -0.141 0.000 0.864 135 L CB 0.437 42.261 42.059 -0.391 0.000 1.118 135 L HN 0.626 nan 8.230 nan 0.000 0.494 136 K N 3.362 123.830 120.400 0.113 0.000 2.412 136 K HA 0.043 4.365 4.320 0.004 0.000 0.284 136 K C -0.026 176.728 176.600 0.257 0.000 1.046 136 K CA 0.066 56.446 56.287 0.154 0.000 0.999 136 K CB 0.306 32.856 32.500 0.083 0.000 0.941 136 K HN 0.636 nan 8.250 nan 0.000 0.474 137 E N 3.240 123.580 120.200 0.234 0.000 2.242 137 E HA 0.157 4.509 4.350 0.004 0.000 0.275 137 E C -0.956 175.645 176.600 0.001 0.000 1.002 137 E CA -0.965 55.487 56.400 0.085 0.000 0.841 137 E CB 1.297 31.038 29.700 0.068 0.000 1.109 137 E HN 0.382 nan 8.360 nan 0.000 0.394 138 V N 4.269 124.069 119.914 -0.191 0.000 2.446 138 V HA -0.007 4.116 4.120 0.004 0.000 0.276 138 V C 1.214 177.157 176.094 -0.251 0.000 1.030 138 V CA 0.725 62.829 62.300 -0.327 0.000 1.033 138 V CB 0.568 32.063 31.823 -0.546 0.000 0.993 138 V HN 0.923 nan 8.190 nan 0.000 0.477 139 A N 6.336 129.053 122.820 -0.171 0.000 1.940 139 A HA -0.040 4.283 4.320 0.004 0.000 0.219 139 A C 1.156 178.643 177.584 -0.161 0.000 1.176 139 A CA 1.232 53.193 52.037 -0.127 0.000 0.631 139 A CB -0.009 18.941 19.000 -0.083 0.000 0.814 139 A HN 0.671 nan 8.150 nan 0.000 0.446 140 R N -1.106 119.248 120.500 -0.244 0.000 2.561 140 R HA 0.606 4.948 4.340 0.004 0.000 0.297 140 R C -1.873 174.375 176.300 -0.087 0.000 0.969 140 R CA -0.386 55.609 56.100 -0.175 0.000 0.879 140 R CB 1.754 31.842 30.300 -0.353 0.000 1.178 140 R HN 0.006 nan 8.270 nan 0.000 0.445 141 V N 2.851 122.812 119.914 0.079 0.000 2.567 141 V HA 0.411 4.534 4.120 0.004 0.000 0.298 141 V C -0.464 175.716 176.094 0.144 0.000 1.047 141 V CA -0.659 61.706 62.300 0.109 0.000 0.880 141 V CB 2.215 34.014 31.823 -0.040 0.000 1.009 141 V HN 0.712 nan 8.190 nan 0.000 0.429 142 E N 1.671 121.966 120.200 0.159 0.000 2.408 142 E HA 0.648 5.001 4.350 0.004 0.000 0.275 142 E C -1.163 175.431 176.600 -0.010 0.000 0.935 142 E CA -0.642 55.747 56.400 -0.018 0.000 0.775 142 E CB 2.613 32.185 29.700 -0.214 0.000 1.277 142 E HN 0.562 nan 8.360 nan 0.000 0.455 143 S N 0.916 116.603 115.700 -0.022 0.000 2.537 143 S HA 0.620 5.092 4.470 0.004 0.000 0.301 143 S C -1.570 173.072 174.600 0.070 0.000 1.092 143 S CA -0.519 57.708 58.200 0.045 0.000 1.048 143 S CB 0.583 63.760 63.200 -0.038 0.000 1.053 143 S HN 0.455 nan 8.310 nan 0.000 0.501 144 F N 5.228 125.202 119.950 0.041 0.000 2.691 144 F HA 0.408 4.937 4.527 0.004 0.000 0.371 144 F C 0.169 176.099 175.800 0.217 0.000 1.159 144 F CA -0.450 57.533 58.000 -0.028 0.000 1.174 144 F CB -0.139 38.904 39.000 0.072 0.000 1.419 144 F HN 0.901 nan 8.300 nan 0.000 0.514 145 H N 3.258 122.250 119.070 -0.131 0.000 2.713 145 H HA -0.193 4.365 4.556 0.004 0.000 0.311 145 H C 1.418 176.797 175.328 0.085 0.000 1.175 145 H CA 1.180 57.188 56.048 -0.067 0.000 1.143 145 H CB -1.357 28.299 29.762 -0.177 0.000 1.434 145 H HN 1.111 nan 8.280 nan 0.000 0.418 146 G N -1.098 107.686 108.800 -0.026 0.000 2.259 146 G HA2 -0.268 3.694 3.960 0.004 0.000 0.217 146 G HA3 -0.268 3.694 3.960 0.004 0.000 0.217 146 G C 0.058 174.518 174.900 -0.734 0.000 1.001 146 G CA -0.013 44.795 45.100 -0.487 0.000 0.627 146 G HN 0.276 nan 8.290 nan 0.000 0.501 147 F N 2.683 122.597 119.950 -0.059 0.000 2.444 147 F HA 0.551 5.080 4.527 0.003 0.000 0.360 147 F C 0.687 176.619 175.800 0.219 0.000 1.106 147 F CA -0.735 57.417 58.000 0.254 0.000 1.170 147 F CB 0.783 40.184 39.000 0.669 0.000 1.113 147 F HN -0.101 nan 8.300 nan 0.000 0.521 148 I N 5.167 125.778 120.570 0.068 0.000 2.331 148 I HA 0.246 4.418 4.170 0.004 0.000 0.292 148 I C -0.479 175.525 176.117 -0.187 0.000 0.998 148 I CA -1.116 60.159 61.300 -0.043 0.000 1.267 148 I CB 0.287 38.184 38.000 -0.172 0.000 1.386 148 I HN 0.457 nan 8.210 nan 0.000 0.476 149 Y N 3.295 123.623 120.300 0.047 0.000 2.549 149 Y HA 0.756 5.308 4.550 0.004 0.000 0.339 149 Y C 0.775 176.790 175.900 0.192 0.000 1.053 149 Y CA -0.622 57.555 58.100 0.129 0.000 1.105 149 Y CB 2.363 40.929 38.460 0.176 0.000 1.258 149 Y HN 0.645 nan 8.280 nan 0.000 0.478 150 G N -0.271 108.686 108.800 0.261 0.000 2.605 150 G HA2 0.557 4.520 3.960 0.004 0.000 0.296 150 G HA3 0.557 4.520 3.960 0.004 0.000 0.296 150 G C -2.013 172.727 174.900 -0.267 0.000 1.304 150 G CA -0.770 44.319 45.100 -0.017 0.000 0.941 150 G HN 0.793 nan 8.290 nan 0.000 0.475 151 C N 1.292 120.204 119.300 -0.647 0.000 2.752 151 C HA 0.539 5.001 4.460 0.004 0.000 0.360 151 C C 0.448 175.070 174.990 -0.613 0.000 1.081 151 C CA -0.824 57.722 59.018 -0.786 0.000 1.272 151 C CB -0.226 26.620 27.740 -1.490 0.000 1.754 151 C HN 0.673 nan 8.230 nan 0.000 0.483 152 F N 1.644 121.422 119.950 -0.287 0.000 2.558 152 F HA 0.155 4.684 4.527 0.004 0.000 0.298 152 F C 1.460 177.154 175.800 -0.177 0.000 1.119 152 F CA 0.973 58.853 58.000 -0.200 0.000 1.451 152 F CB -0.023 38.888 39.000 -0.148 0.000 1.091 152 F HN 0.597 nan 8.300 nan 0.000 0.563 153 D N 0.535 120.905 120.400 -0.050 0.000 2.317 153 D HA 0.029 4.671 4.640 0.004 0.000 0.234 153 D C 1.187 177.428 176.300 -0.098 0.000 1.112 153 D CA -0.129 53.864 54.000 -0.013 0.000 0.840 153 D CB 1.031 41.885 40.800 0.090 0.000 1.078 153 D HN 0.374 nan 8.370 nan 0.000 0.486 154 Q N 2.805 122.569 119.800 -0.059 0.000 2.226 154 Q HA -0.158 4.184 4.340 0.004 0.000 0.204 154 Q C 0.428 176.379 176.000 -0.081 0.000 0.975 154 Q CA 1.278 57.034 55.803 -0.079 0.000 0.866 154 Q CB -0.053 28.664 28.738 -0.036 0.000 0.915 154 Q HN 0.528 nan 8.270 nan 0.000 0.440 155 E N 1.048 121.232 120.200 -0.027 0.000 2.511 155 E HA 0.172 4.525 4.350 0.004 0.000 0.196 155 E C 0.337 176.757 176.600 -0.299 0.000 1.066 155 E CA 0.005 56.379 56.400 -0.045 0.000 0.871 155 E CB 0.177 29.946 29.700 0.114 0.000 0.863 155 E HN 0.457 nan 8.360 nan 0.000 0.520 156 A N 2.890 125.432 122.820 -0.464 0.000 2.475 156 A HA 0.164 4.486 4.320 0.004 0.000 0.239 156 A C -2.149 175.010 177.584 -0.708 0.000 1.087 156 A CA -1.013 50.389 52.037 -1.058 0.000 0.779 156 A CB -0.190 18.356 19.000 -0.757 0.000 1.036 156 A HN -0.088 nan 8.150 nan 0.000 0.506 157 P HA 0.286 nan 4.420 nan 0.000 0.272 157 P C -2.548 174.697 177.300 -0.091 0.000 1.230 157 P CA -1.197 61.660 63.100 -0.406 0.000 0.788 157 P CB -0.479 30.882 31.700 -0.565 0.000 0.949 158 P HA -0.051 nan 4.420 nan 0.000 0.266 158 P C 0.966 178.097 177.300 -0.281 0.000 1.193 158 P CA -0.057 63.001 63.100 -0.071 0.000 0.770 158 P CB 0.271 31.918 31.700 -0.088 0.000 0.836 159 L N 2.856 123.658 121.223 -0.702 0.000 2.042 159 L HA -0.199 4.143 4.340 0.004 0.000 0.210 159 L C 1.991 178.535 176.870 -0.543 0.000 1.076 159 L CA 2.138 56.309 54.840 -1.113 0.000 0.749 159 L CB -0.850 40.376 42.059 -1.388 0.000 0.893 159 L HN 0.318 nan 8.230 nan 0.000 0.432 160 M N -0.680 118.733 119.600 -0.312 0.000 2.080 160 M HA -0.211 4.272 4.480 0.004 0.000 0.260 160 M C 1.989 178.224 176.300 -0.108 0.000 1.068 160 M CA 1.722 56.933 55.300 -0.149 0.000 1.109 160 M CB -1.287 31.289 32.600 -0.040 0.000 1.342 160 M HN 0.322 nan 8.290 nan 0.000 0.405 161 D N -1.078 119.262 120.400 -0.102 0.000 2.144 161 D HA -0.197 4.445 4.640 0.004 0.000 0.199 161 D C 1.846 178.087 176.300 -0.099 0.000 0.984 161 D CA 1.124 55.095 54.000 -0.047 0.000 0.834 161 D CB -0.502 40.266 40.800 -0.053 0.000 0.955 161 D HN 0.446 nan 8.370 nan 0.000 0.465 162 Y N 1.377 121.415 120.300 -0.437 0.000 2.274 162 Y HA -0.102 4.450 4.550 0.004 0.000 0.290 162 Y C 2.117 177.876 175.900 -0.235 0.000 1.145 162 Y CA 0.993 58.761 58.100 -0.552 0.000 1.203 162 Y CB -0.214 37.948 38.460 -0.496 0.000 0.984 162 Y HN -0.097 nan 8.280 nan 0.000 0.533 163 L N -0.337 120.809 121.223 -0.129 0.000 2.275 163 L HA -0.002 4.340 4.340 0.004 0.000 0.215 163 L C 2.104 178.935 176.870 -0.065 0.000 1.119 163 L CA 0.593 55.325 54.840 -0.179 0.000 0.790 163 L CB -1.315 40.544 42.059 -0.333 0.000 0.919 163 L HN 0.521 nan 8.230 nan 0.000 0.443 164 G N 0.825 109.634 108.800 0.015 0.000 2.652 164 G HA2 -0.409 3.553 3.960 0.004 0.000 0.318 164 G HA3 -0.409 3.553 3.960 0.004 0.000 0.318 164 G C 0.568 175.550 174.900 0.135 0.000 1.295 164 G CA 0.630 45.787 45.100 0.095 0.000 0.999 164 G HN 0.340 nan 8.290 nan 0.000 0.548 165 D N 1.210 121.719 120.400 0.183 0.000 2.348 165 D HA 0.140 4.782 4.640 0.004 0.000 0.216 165 D C 2.615 179.148 176.300 0.388 0.000 0.970 165 D CA 1.253 55.424 54.000 0.286 0.000 0.889 165 D CB -0.382 40.616 40.800 0.329 0.000 0.912 165 D HN 0.634 nan 8.370 nan 0.000 0.524 166 A N 1.250 124.209 122.820 0.233 0.000 2.015 166 A HA 0.010 4.332 4.320 0.004 0.000 0.219 166 A C 2.361 180.119 177.584 0.289 0.000 1.163 166 A CA 1.464 53.646 52.037 0.242 0.000 0.646 166 A CB -0.342 18.676 19.000 0.030 0.000 0.806 166 A HN 0.219 nan 8.150 nan 0.000 0.448 167 A N -1.272 121.656 122.820 0.179 0.000 1.940 167 A HA -0.203 4.119 4.320 0.004 0.000 0.219 167 A C 1.930 179.712 177.584 0.330 0.000 1.176 167 A CA 1.513 53.650 52.037 0.168 0.000 0.631 167 A CB -0.923 18.173 19.000 0.160 0.000 0.814 167 A HN 0.858 nan 8.150 nan 0.000 0.446 168 W N -0.361 121.043 121.300 0.174 0.000 2.321 168 W HA -0.271 4.391 4.660 0.004 0.000 0.306 168 W C 1.847 178.387 176.519 0.035 0.000 1.217 168 W CA 2.238 59.626 57.345 0.072 0.000 1.257 168 W CB -0.368 29.063 29.460 -0.048 0.000 1.145 168 W HN 0.461 nan 8.180 nan 0.000 0.509 169 Y N -0.289 120.253 120.300 0.404 0.000 2.263 169 Y HA -0.108 4.444 4.550 0.003 0.000 0.292 169 Y C 2.332 178.308 175.900 0.128 0.000 1.130 169 Y CA 1.466 59.719 58.100 0.255 0.000 1.179 169 Y CB -0.881 37.756 38.460 0.296 0.000 0.998 169 Y HN -0.101 nan 8.280 nan 0.000 0.532 170 L N -0.411 120.977 121.223 0.275 0.000 2.240 170 L HA -0.110 4.232 4.340 0.004 0.000 0.211 170 L C 2.033 179.069 176.870 0.276 0.000 1.106 170 L CA 0.948 55.906 54.840 0.197 0.000 0.793 170 L CB -0.415 41.577 42.059 -0.112 0.000 0.927 170 L HN 0.261 nan 8.230 nan 0.000 0.446 171 E N 0.288 120.601 120.200 0.188 0.000 2.160 171 E HA -0.202 4.150 4.350 0.004 0.000 0.195 171 E C -0.618 176.013 176.600 0.051 0.000 0.991 171 E CA 1.064 57.491 56.400 0.044 0.000 0.810 171 E CB -0.819 28.887 29.700 0.011 0.000 0.742 171 E HN 0.460 nan 8.360 nan 0.000 0.466 172 P HA -0.186 nan 4.420 nan 0.000 0.214 172 P C 1.501 178.989 177.300 0.313 0.000 1.163 172 P CA 1.245 64.505 63.100 0.267 0.000 0.883 172 P CB 0.004 31.822 31.700 0.197 0.000 0.788 173 M N -2.320 117.509 119.600 0.381 0.000 2.236 173 M HA 0.018 4.501 4.480 0.004 0.000 0.266 173 M C 1.590 178.007 176.300 0.195 0.000 1.070 173 M CA 1.847 57.373 55.300 0.376 0.000 1.137 173 M CB -0.973 31.801 32.600 0.291 0.000 1.378 173 M HN -0.245 nan 8.290 nan 0.000 0.426 174 F N -0.263 119.692 119.950 0.008 0.000 2.335 174 F HA 0.103 4.633 4.527 0.004 0.000 0.296 174 F C 2.451 178.044 175.800 -0.346 0.000 1.091 174 F CA 1.255 59.204 58.000 -0.084 0.000 1.399 174 F CB -0.260 38.699 39.000 -0.068 0.000 1.067 174 F HN 0.166 nan 8.300 nan 0.000 0.520 175 K N -1.289 118.864 120.400 -0.412 0.000 2.309 175 K HA 0.019 4.341 4.320 0.004 0.000 0.210 175 K C 1.788 178.125 176.600 -0.438 0.000 1.114 175 K CA 0.253 56.112 56.287 -0.715 0.000 0.912 175 K CB -0.113 31.662 32.500 -1.209 0.000 1.198 175 K HN 0.112 nan 8.250 nan 0.000 0.471 176 H N 0.728 119.713 119.070 -0.142 0.000 2.547 176 H HA 0.020 4.578 4.556 0.004 0.000 0.272 176 H C 1.902 177.142 175.328 -0.146 0.000 0.989 176 H CA 1.205 57.176 56.048 -0.129 0.000 1.214 176 H CB 0.323 30.006 29.762 -0.132 0.000 1.389 176 H HN 0.289 nan 8.280 nan 0.000 0.577 177 S N -0.726 114.962 115.700 -0.021 0.000 2.515 177 S HA 0.090 4.562 4.470 0.004 0.000 0.231 177 S C 1.894 176.485 174.600 -0.015 0.000 0.987 177 S CA 0.762 58.930 58.200 -0.052 0.000 0.936 177 S CB 0.146 63.431 63.200 0.142 0.000 0.766 177 S HN 0.572 nan 8.310 nan 0.000 0.528 178 G N -0.122 108.664 108.800 -0.023 0.000 2.253 178 G HA2 0.301 4.263 3.960 0.004 0.000 0.209 178 G HA3 0.301 4.263 3.960 0.004 0.000 0.209 178 G C 0.796 175.698 174.900 0.003 0.000 0.997 178 G CA -0.087 45.010 45.100 -0.005 0.000 0.640 178 G HN 1.930 nan 8.290 nan 0.000 0.496 179 G N -0.928 107.875 108.800 0.005 0.000 2.617 179 G HA2 0.337 4.299 3.960 0.004 0.000 0.686 179 G HA3 0.337 4.299 3.960 0.004 0.000 0.686 179 G C -0.523 174.399 174.900 0.037 0.000 1.214 179 G CA -0.248 44.870 45.100 0.029 0.000 0.796 179 G HN 1.153 nan 8.290 nan 0.000 0.654 180 L N 0.597 121.858 121.223 0.063 0.000 2.332 180 L HA 0.821 5.163 4.340 0.004 0.000 0.269 180 L C 0.648 177.457 176.870 -0.103 0.000 1.016 180 L CA -1.046 53.787 54.840 -0.012 0.000 0.809 180 L CB 1.846 43.883 42.059 -0.036 0.000 1.280 180 L HN 0.895 nan 8.230 nan 0.000 0.447 181 E N 1.219 121.259 120.200 -0.265 0.000 2.277 181 E HA 0.479 4.831 4.350 0.004 0.000 0.266 181 E C -1.513 174.689 176.600 -0.664 0.000 0.901 181 E CA -0.966 55.083 56.400 -0.585 0.000 0.782 181 E CB 2.802 32.311 29.700 -0.319 0.000 1.228 181 E HN 0.263 nan 8.360 nan 0.000 0.424 182 L N 2.354 122.977 121.223 -1.000 0.000 2.276 182 L HA 0.240 4.582 4.340 0.004 0.000 0.286 182 L C -1.015 175.673 176.870 -0.304 0.000 1.061 182 L CA -0.534 53.936 54.840 -0.617 0.000 0.807 182 L CB 1.445 43.068 42.059 -0.727 0.000 1.177 182 L HN 0.471 nan 8.230 nan 0.000 0.429 183 V N 5.807 125.647 119.914 -0.123 0.000 2.364 183 V HA 0.644 4.766 4.120 0.004 0.000 0.272 183 V C 0.811 176.973 176.094 0.113 0.000 1.036 183 V CA -0.209 62.075 62.300 -0.028 0.000 0.880 183 V CB 0.649 32.453 31.823 -0.032 0.000 0.991 183 V HN 0.915 nan 8.190 nan 0.000 0.460 184 G N 5.350 114.213 108.800 0.104 0.000 2.531 184 G HA2 0.726 4.688 3.960 0.004 0.000 0.313 184 G HA3 0.726 4.688 3.960 0.004 0.000 0.313 184 G C -2.368 172.539 174.900 0.013 0.000 1.238 184 G CA -1.139 44.038 45.100 0.129 0.000 0.994 184 G HN 0.620 nan 8.290 nan 0.000 0.493 185 P HA 0.303 nan 4.420 nan 0.000 0.272 185 P C -2.566 174.604 177.300 -0.216 0.000 1.230 185 P CA -1.010 62.028 63.100 -0.104 0.000 0.788 185 P CB 0.622 32.237 31.700 -0.141 0.000 0.949 186 P HA 0.170 nan 4.420 nan 0.000 0.278 186 P C 0.207 177.259 177.300 -0.414 0.000 1.238 186 P CA -0.014 62.678 63.100 -0.679 0.000 0.794 186 P CB 0.659 31.617 31.700 -1.236 0.000 0.955 187 G N 2.223 110.867 108.800 -0.261 0.000 2.467 187 G HA2 0.341 4.304 3.960 0.004 0.000 0.257 187 G HA3 0.341 4.304 3.960 0.004 0.000 0.257 187 G C -0.599 174.187 174.900 -0.189 0.000 1.227 187 G CA -0.482 44.519 45.100 -0.165 0.000 0.835 187 G HN 0.418 nan 8.290 nan 0.000 0.556 188 K N 0.652 120.960 120.400 -0.153 0.000 2.507 188 K HA 0.552 4.874 4.320 0.004 0.000 0.252 188 K C -1.284 175.320 176.600 0.007 0.000 0.943 188 K CA -0.585 55.636 56.287 -0.110 0.000 0.808 188 K CB 2.737 35.080 32.500 -0.261 0.000 1.142 188 K HN 0.295 nan 8.250 nan 0.000 0.426 189 V N 1.983 121.953 119.914 0.094 0.000 3.049 189 V HA 0.379 4.501 4.120 0.004 0.000 0.309 189 V C -0.712 175.465 176.094 0.137 0.000 1.148 189 V CA -1.048 61.311 62.300 0.098 0.000 0.990 189 V CB 2.372 34.255 31.823 0.100 0.000 1.039 189 V HN 0.431 nan 8.190 nan 0.000 0.430 190 V N 4.739 124.719 119.914 0.111 0.000 2.427 190 V HA 0.558 4.680 4.120 0.004 0.000 0.286 190 V C -0.106 176.050 176.094 0.103 0.000 1.034 190 V CA -0.354 62.014 62.300 0.114 0.000 0.893 190 V CB 1.469 33.344 31.823 0.086 0.000 0.982 190 V HN 0.753 nan 8.190 nan 0.000 0.452 191 I N 1.792 122.431 120.570 0.115 0.000 2.648 191 I HA 0.657 4.830 4.170 0.004 0.000 0.304 191 I C 0.041 176.198 176.117 0.065 0.000 1.009 191 I CA -0.989 60.365 61.300 0.091 0.000 1.114 191 I CB 1.873 39.935 38.000 0.104 0.000 1.293 191 I HN 0.254 nan 8.210 nan 0.000 0.449 192 K N 3.997 124.422 120.400 0.042 0.000 2.758 192 K HA 0.590 4.912 4.320 0.004 0.000 0.250 192 K C -0.481 176.125 176.600 0.010 0.000 1.268 192 K CA -0.084 56.217 56.287 0.023 0.000 1.228 192 K CB 0.061 32.571 32.500 0.016 0.000 1.715 192 K HN 0.773 nan 8.250 nan 0.000 0.334 193 A N 0.748 123.574 122.820 0.011 0.000 2.527 193 A HA 0.407 4.730 4.320 0.004 0.000 0.293 193 A C -0.332 177.245 177.584 -0.012 0.000 1.117 193 A CA -0.811 51.209 52.037 -0.028 0.000 0.723 193 A CB 1.182 20.141 19.000 -0.068 0.000 1.313 193 A HN 0.408 nan 8.150 nan 0.000 0.411 194 N N 1.019 119.678 118.700 -0.068 0.000 2.482 194 N HA 0.019 4.761 4.740 0.004 0.000 0.260 194 N C 1.210 176.684 175.510 -0.060 0.000 1.236 194 N CA -0.039 52.994 53.050 -0.029 0.000 0.938 194 N CB 0.471 38.898 38.487 -0.100 0.000 1.128 194 N HN 0.869 nan 8.380 nan 0.000 0.448 195 W N 3.856 125.217 121.300 0.101 0.000 2.392 195 W HA -0.060 4.602 4.660 0.004 0.000 0.279 195 W C 0.694 177.188 176.519 -0.042 0.000 1.225 195 W CA 0.296 57.694 57.345 0.089 0.000 1.233 195 W CB -0.448 29.165 29.460 0.255 0.000 1.122 195 W HN 0.503 nan 8.180 nan 0.000 0.561 196 K N 0.842 120.702 120.400 -0.899 0.000 2.365 196 K HA 0.027 4.350 4.320 0.004 0.000 0.199 196 K C 2.533 178.785 176.600 -0.580 0.000 1.045 196 K CA 1.074 56.873 56.287 -0.814 0.000 0.962 196 K CB -0.213 31.855 32.500 -0.720 0.000 0.759 196 K HN 0.123 nan 8.250 nan 0.000 0.469 197 A N 2.725 125.172 122.820 -0.621 0.000 1.841 197 A HA -0.085 4.237 4.320 0.004 0.000 0.214 197 A C -0.436 176.832 177.584 -0.527 0.000 1.195 197 A CA 1.084 52.777 52.037 -0.574 0.000 0.611 197 A CB -1.375 17.315 19.000 -0.517 0.000 0.835 197 A HN 0.143 nan 8.150 nan 0.000 0.443 198 P HA -0.067 nan 4.420 nan 0.000 0.219 198 P C 1.536 178.274 177.300 -0.936 0.000 1.150 198 P CA 1.828 64.349 63.100 -0.964 0.000 0.814 198 P CB -0.142 30.409 31.700 -1.914 0.000 0.787 199 A N 1.574 123.852 122.820 -0.904 0.000 1.902 199 A HA -0.207 4.115 4.320 0.004 0.000 0.217 199 A C 2.302 179.547 177.584 -0.565 0.000 1.181 199 A CA 1.906 53.650 52.037 -0.487 0.000 0.623 199 A CB -1.305 17.605 19.000 -0.150 0.000 0.818 199 A HN 0.398 nan 8.150 nan 0.000 0.443 200 E N -0.315 119.422 120.200 -0.772 0.000 2.150 200 E HA -0.206 4.146 4.350 0.004 0.000 0.193 200 E C 1.862 178.060 176.600 -0.670 0.000 0.985 200 E CA 1.124 56.977 56.400 -0.911 0.000 0.814 200 E CB -0.521 28.773 29.700 -0.678 0.000 0.752 200 E HN 0.667 nan 8.360 nan 0.000 0.466 201 N N 0.164 118.637 118.700 -0.379 0.000 2.106 201 N HA -0.132 4.610 4.740 0.004 0.000 0.188 201 N C 1.541 177.001 175.510 -0.084 0.000 1.029 201 N CA 1.042 53.964 53.050 -0.213 0.000 0.848 201 N CB -0.163 38.223 38.487 -0.169 0.000 1.007 201 N HN 0.156 nan 8.380 nan 0.000 0.423 202 F N 0.717 120.567 119.950 -0.167 0.000 2.325 202 F HA 0.023 4.553 4.527 0.004 0.000 0.299 202 F C 2.316 178.073 175.800 -0.072 0.000 1.090 202 F CA 0.272 58.257 58.000 -0.025 0.000 1.392 202 F CB -0.436 38.629 39.000 0.109 0.000 1.053 202 F HN -0.127 nan 8.300 nan 0.000 0.521 203 V N -1.169 118.724 119.914 -0.035 0.000 2.667 203 V HA 0.024 4.147 4.120 0.004 0.000 0.252 203 V C 1.779 177.824 176.094 -0.082 0.000 1.065 203 V CA 1.965 64.221 62.300 -0.074 0.000 1.083 203 V CB -0.132 31.582 31.823 -0.181 0.000 0.692 203 V HN 0.384 nan 8.190 nan 0.000 0.468 204 G N -1.280 107.441 108.800 -0.132 0.000 4.541 204 G HA2 0.099 4.061 3.960 0.004 0.000 0.246 204 G HA3 0.099 4.061 3.960 0.004 0.000 0.246 204 G C -0.385 174.635 174.900 0.200 0.000 1.034 204 G CA 0.180 45.298 45.100 0.031 0.000 0.818 204 G HN 0.355 nan 8.290 nan 0.000 0.359 205 D N 1.601 122.093 120.400 0.153 0.000 2.499 205 D HA 0.584 5.226 4.640 0.004 0.000 0.225 205 D C 1.220 177.731 176.300 0.351 0.000 1.124 205 D CA -0.038 54.157 54.000 0.325 0.000 0.938 205 D CB 1.098 42.040 40.800 0.237 0.000 1.014 205 D HN 0.089 nan 8.370 nan 0.000 0.517 206 A N 3.652 126.636 122.820 0.273 0.000 2.169 206 A HA -0.089 4.233 4.320 0.004 0.000 0.210 206 A C 1.626 179.375 177.584 0.275 0.000 1.168 206 A CA 0.016 52.176 52.037 0.204 0.000 0.813 206 A CB -0.384 18.688 19.000 0.121 0.000 0.861 206 A HN 0.554 nan 8.150 nan 0.000 0.481 207 Y N 2.035 122.436 120.300 0.167 0.000 2.151 207 Y HA -0.296 4.256 4.550 0.003 0.000 0.284 207 Y C 2.558 178.558 175.900 0.167 0.000 1.166 207 Y CA 1.989 60.173 58.100 0.140 0.000 1.163 207 Y CB -0.643 37.883 38.460 0.110 0.000 0.974 207 Y HN 0.766 nan 8.280 nan 0.000 0.511 208 H N -1.568 117.586 119.070 0.140 0.000 2.502 208 H HA 0.020 4.578 4.556 0.004 0.000 0.283 208 H C 2.132 177.513 175.328 0.087 0.000 1.015 208 H CA 1.216 57.282 56.048 0.029 0.000 1.298 208 H CB -0.887 28.885 29.762 0.017 0.000 1.411 208 H HN 0.217 nan 8.280 nan 0.000 0.556 209 V N 1.773 121.444 119.914 -0.404 0.000 2.231 209 V HA -0.251 3.871 4.120 0.004 0.000 0.248 209 V C 3.066 179.133 176.094 -0.046 0.000 1.054 209 V CA 2.291 64.437 62.300 -0.256 0.000 1.015 209 V CB -1.241 30.527 31.823 -0.091 0.000 0.638 209 V HN 0.660 nan 8.190 nan 0.000 0.444 210 G N -2.235 106.597 108.800 0.052 0.000 2.470 210 G HA2 -0.250 3.713 3.960 0.004 0.000 0.220 210 G HA3 -0.250 3.713 3.960 0.004 0.000 0.220 210 G C 1.409 176.388 174.900 0.132 0.000 1.121 210 G CA 0.600 45.760 45.100 0.101 0.000 0.766 210 G HN 0.614 nan 8.290 nan 0.000 0.553 211 W N 0.485 121.728 121.300 -0.095 0.000 2.783 211 W HA -0.002 4.660 4.660 0.004 0.000 0.287 211 W C 2.374 178.804 176.519 -0.148 0.000 1.085 211 W CA 1.099 58.379 57.345 -0.108 0.000 1.646 211 W CB -0.173 29.216 29.460 -0.117 0.000 1.135 211 W HN 0.161 nan 8.180 nan 0.000 0.548 212 T N 0.148 114.642 114.554 -0.100 0.000 2.635 212 T HA -0.233 4.119 4.350 0.004 0.000 0.267 212 T C 1.064 175.472 174.700 -0.486 0.000 1.040 212 T CA 1.459 63.373 62.100 -0.310 0.000 1.156 212 T CB -0.656 68.051 68.868 -0.269 0.000 0.863 212 T HN 0.116 nan 8.240 nan 0.000 0.430 213 H N 0.393 119.317 119.070 -0.242 0.000 2.567 213 H HA 0.541 5.099 4.556 0.004 0.000 0.294 213 H C 2.038 177.109 175.328 -0.427 0.000 1.050 213 H CA 0.186 55.992 56.048 -0.403 0.000 1.168 213 H CB -0.471 28.961 29.762 -0.550 0.000 1.422 213 H HN 0.348 nan 8.280 nan 0.000 0.562 214 A N 1.133 123.788 122.820 -0.275 0.000 1.903 214 A HA -0.260 4.063 4.320 0.004 0.000 0.219 214 A C 2.605 180.048 177.584 -0.235 0.000 1.191 214 A CA 2.342 54.227 52.037 -0.254 0.000 0.638 214 A CB -0.555 18.225 19.000 -0.366 0.000 0.823 214 A HN 0.522 nan 8.150 nan 0.000 0.451 215 S N -0.985 114.566 115.700 -0.247 0.000 2.387 215 S HA -0.081 4.392 4.470 0.004 0.000 0.226 215 S C 2.002 176.490 174.600 -0.187 0.000 1.026 215 S CA 1.495 59.580 58.200 -0.192 0.000 0.972 215 S CB -0.534 62.563 63.200 -0.171 0.000 0.814 215 S HN 0.442 nan 8.310 nan 0.000 0.477 216 S N 2.058 117.586 115.700 -0.287 0.000 2.377 216 S HA 0.217 4.689 4.470 0.004 0.000 0.223 216 S C 1.802 176.198 174.600 -0.340 0.000 1.030 216 S CA 0.892 58.886 58.200 -0.344 0.000 0.970 216 S CB -0.550 62.005 63.200 -1.076 0.000 0.830 216 S HN 0.415 nan 8.310 nan 0.000 0.473 217 L N 1.195 122.146 121.223 -0.454 0.000 2.012 217 L HA -0.153 4.190 4.340 0.004 0.000 0.210 217 L C 2.757 179.609 176.870 -0.030 0.000 1.073 217 L CA 1.558 56.303 54.840 -0.158 0.000 0.748 217 L CB -0.428 41.565 42.059 -0.111 0.000 0.891 217 L HN 0.249 nan 8.230 nan 0.000 0.431 218 R N -0.386 120.073 120.500 -0.068 0.000 2.090 218 R HA -0.108 4.234 4.340 0.004 0.000 0.228 218 R C 2.364 178.651 176.300 -0.021 0.000 1.110 218 R CA 1.545 57.625 56.100 -0.033 0.000 0.973 218 R CB 0.006 30.271 30.300 -0.058 0.000 0.869 218 R HN 0.270 nan 8.270 nan 0.000 0.440 219 S N -0.595 115.080 115.700 -0.042 0.000 2.371 219 S HA -0.033 4.440 4.470 0.004 0.000 0.224 219 S C 1.752 176.354 174.600 0.004 0.000 1.029 219 S CA 1.126 59.291 58.200 -0.057 0.000 0.978 219 S CB 0.026 63.133 63.200 -0.154 0.000 0.833 219 S HN 0.623 nan 8.310 nan 0.000 0.466 220 G N -0.010 108.857 108.800 0.112 0.000 2.744 220 G HA2 0.153 4.115 3.960 0.004 0.000 0.211 220 G HA3 0.153 4.115 3.960 0.004 0.000 0.211 220 G C -0.025 174.991 174.900 0.194 0.000 1.146 220 G CA -0.202 45.026 45.100 0.215 0.000 0.787 220 G HN 0.483 nan 8.290 nan 0.000 0.534 221 E N 0.453 120.746 120.200 0.155 0.000 2.340 221 E HA -0.194 4.158 4.350 0.004 0.000 0.240 221 E C 0.509 177.214 176.600 0.175 0.000 1.154 221 E CA 0.233 56.714 56.400 0.136 0.000 0.717 221 E CB -1.869 27.890 29.700 0.099 0.000 1.250 221 E HN 0.607 nan 8.360 nan 0.000 0.386 222 S N -0.445 115.396 115.700 0.236 0.000 2.686 222 S HA 0.491 4.963 4.470 0.004 0.000 0.270 222 S C 1.422 176.155 174.600 0.221 0.000 1.194 222 S CA -0.267 58.090 58.200 0.260 0.000 0.990 222 S CB 0.871 64.289 63.200 0.364 0.000 1.029 222 S HN 0.379 nan 8.310 nan 0.000 0.560 223 I N -2.579 118.113 120.570 0.203 0.000 2.916 223 I HA 0.072 4.244 4.170 0.004 0.000 0.267 223 I C 0.585 176.665 176.117 -0.061 0.000 1.263 223 I CA 1.147 62.470 61.300 0.039 0.000 1.471 223 I CB -0.717 37.223 38.000 -0.101 0.000 1.089 223 I HN 0.402 nan 8.210 nan 0.000 0.468 224 F N 0.782 120.789 119.950 0.095 0.000 2.639 224 F HA 0.296 4.825 4.527 0.004 0.000 0.300 224 F C 2.227 178.081 175.800 0.091 0.000 1.109 224 F CA -0.205 57.849 58.000 0.089 0.000 1.335 224 F CB -0.541 38.511 39.000 0.087 0.000 1.014 224 F HN -0.081 nan 8.300 nan 0.000 0.537 225 S N 0.217 116.038 115.700 0.201 0.000 2.392 225 S HA -0.254 4.218 4.470 0.004 0.000 0.232 225 S C 2.390 177.046 174.600 0.095 0.000 1.041 225 S CA 1.912 60.192 58.200 0.134 0.000 1.026 225 S CB -0.437 62.826 63.200 0.105 0.000 0.845 225 S HN 0.576 nan 8.310 nan 0.000 0.465 226 S N 1.443 117.195 115.700 0.087 0.000 2.474 226 S HA 0.063 4.535 4.470 0.004 0.000 0.235 226 S C 1.583 176.234 174.600 0.085 0.000 0.997 226 S CA 0.558 58.801 58.200 0.071 0.000 0.949 226 S CB -0.600 62.634 63.200 0.056 0.000 0.766 226 S HN 0.503 nan 8.310 nan 0.000 0.517 227 L N 1.256 122.548 121.223 0.115 0.000 2.465 227 L HA 0.183 4.526 4.340 0.004 0.000 0.224 227 L C 1.606 178.535 176.870 0.098 0.000 1.145 227 L CA 0.154 55.068 54.840 0.123 0.000 0.834 227 L CB -1.201 40.955 42.059 0.162 0.000 0.944 227 L HN 0.378 nan 8.230 nan 0.000 0.451 228 A N 0.673 123.529 122.820 0.060 0.000 2.584 228 A HA 0.261 4.583 4.320 0.004 0.000 0.239 228 A C 1.526 179.133 177.584 0.038 0.000 1.043 228 A CA 0.709 52.752 52.037 0.009 0.000 0.756 228 A CB -0.412 18.572 19.000 -0.027 0.000 0.963 228 A HN 0.619 nan 8.150 nan 0.000 0.511 229 G N 2.234 111.039 108.800 0.009 0.000 2.225 229 G HA2 -0.277 3.685 3.960 0.004 0.000 0.267 229 G HA3 -0.277 3.685 3.960 0.004 0.000 0.267 229 G C 0.428 175.553 174.900 0.375 0.000 1.024 229 G CA 0.753 45.900 45.100 0.079 0.000 0.784 229 G HN 1.678 nan 8.290 nan 0.000 0.507 230 N N -2.649 116.241 118.700 0.317 0.000 2.741 230 N HA -0.258 4.484 4.740 0.004 0.000 0.250 230 N C 1.609 177.218 175.510 0.165 0.000 1.115 230 N CA 1.816 55.017 53.050 0.252 0.000 0.724 230 N CB -1.360 37.283 38.487 0.261 0.000 1.090 230 N HN 1.512 nan 8.380 nan 0.000 0.558 231 A N -1.081 121.822 122.820 0.138 0.000 1.969 231 A HA 0.399 4.721 4.320 0.004 0.000 0.218 231 A C 1.090 178.724 177.584 0.082 0.000 1.169 231 A CA 1.838 53.934 52.037 0.098 0.000 0.635 231 A CB 0.144 19.192 19.000 0.079 0.000 0.810 231 A HN 0.699 nan 8.150 nan 0.000 0.445 232 A N -1.821 121.052 122.820 0.090 0.000 2.515 232 A HA 0.662 4.984 4.320 0.004 0.000 0.296 232 A C -1.244 176.395 177.584 0.092 0.000 1.094 232 A CA -0.520 51.565 52.037 0.080 0.000 0.718 232 A CB 0.896 19.938 19.000 0.071 0.000 1.307 232 A HN 0.548 nan 8.150 nan 0.000 0.408 233 L N 1.576 122.848 121.223 0.081 0.000 2.317 233 L HA 0.682 5.024 4.340 0.004 0.000 0.281 233 L C -2.231 174.690 176.870 0.085 0.000 1.024 233 L CA -1.771 53.121 54.840 0.087 0.000 0.810 233 L CB 0.962 43.062 42.059 0.068 0.000 1.240 233 L HN 0.502 nan 8.230 nan 0.000 0.427 234 P HA 0.175 nan 4.420 nan 0.000 0.266 234 P C -2.541 174.810 177.300 0.086 0.000 1.195 234 P CA -0.665 62.497 63.100 0.103 0.000 0.768 234 P CB -0.482 31.297 31.700 0.131 0.000 0.838 235 P HA 0.078 nan 4.420 nan 0.000 0.271 235 P C -0.150 177.199 177.300 0.081 0.000 1.233 235 P CA -0.147 62.996 63.100 0.072 0.000 0.789 235 P CB 0.433 32.173 31.700 0.066 0.000 0.951 236 E N 0.553 120.792 120.200 0.066 0.000 2.502 236 E HA 0.243 4.595 4.350 0.004 0.000 0.261 236 E C 1.145 177.801 176.600 0.092 0.000 0.974 236 E CA 1.284 57.725 56.400 0.068 0.000 0.936 236 E CB -0.808 28.922 29.700 0.050 0.000 0.926 236 E HN 0.775 nan 8.360 nan 0.000 0.459 237 G N 2.840 111.711 108.800 0.118 0.000 2.160 237 G HA2 -0.302 3.660 3.960 0.004 0.000 0.251 237 G HA3 -0.302 3.660 3.960 0.004 0.000 0.251 237 G C 0.797 175.874 174.900 0.295 0.000 1.008 237 G CA 0.569 45.776 45.100 0.178 0.000 0.724 237 G HN 0.838 nan 8.290 nan 0.000 0.514 238 A N -1.092 121.877 122.820 0.248 0.000 2.119 238 A HA 0.615 4.937 4.320 0.004 0.000 0.216 238 A C 1.771 179.536 177.584 0.302 0.000 1.152 238 A CA 1.974 54.184 52.037 0.288 0.000 0.708 238 A CB 0.047 19.154 19.000 0.178 0.000 0.805 238 A HN 2.240 nan 8.150 nan 0.000 0.460 239 G N -2.064 106.848 108.800 0.187 0.000 2.435 239 G HA2 0.483 4.446 3.960 0.004 0.000 0.296 239 G HA3 0.483 4.446 3.960 0.004 0.000 0.296 239 G C -1.324 173.502 174.900 -0.124 0.000 1.240 239 G CA 0.044 45.035 45.100 -0.181 0.000 0.872 239 G HN 0.956 nan 8.290 nan 0.000 0.480 240 L N -1.643 119.444 121.223 -0.227 0.000 2.720 240 L HA 0.862 5.204 4.340 0.004 0.000 0.261 240 L C -1.966 174.835 176.870 -0.115 0.000 1.046 240 L CA -0.894 53.862 54.840 -0.140 0.000 0.886 240 L CB 1.984 43.920 42.059 -0.206 0.000 1.493 240 L HN 0.724 nan 8.230 nan 0.000 0.407 241 Q N 2.079 121.836 119.800 -0.071 0.000 2.359 241 Q HA 0.717 5.059 4.340 0.004 0.000 0.274 241 Q C -1.295 174.668 176.000 -0.062 0.000 1.074 241 Q CA -0.630 55.140 55.803 -0.055 0.000 0.810 241 Q CB 2.723 31.469 28.738 0.013 0.000 1.342 241 Q HN 0.665 nan 8.270 nan 0.000 0.427 242 M N -1.229 118.304 119.600 -0.112 0.000 2.618 242 M HA 0.858 5.341 4.480 0.004 0.000 0.281 242 M C -0.840 175.455 176.300 -0.007 0.000 1.267 242 M CA -0.557 54.692 55.300 -0.084 0.000 0.845 242 M CB 2.281 34.709 32.600 -0.286 0.000 1.732 242 M HN 0.405 nan 8.290 nan 0.000 0.461 243 T N -0.163 114.451 114.554 0.099 0.000 2.843 243 T HA 0.919 5.271 4.350 0.004 0.000 0.302 243 T C -1.434 173.395 174.700 0.216 0.000 1.232 243 T CA 0.055 62.238 62.100 0.139 0.000 1.009 243 T CB 1.385 70.363 68.868 0.183 0.000 1.254 243 T HN 1.346 nan 8.240 nan 0.000 0.504 244 S N 1.400 117.149 115.700 0.082 0.000 2.685 244 S HA 0.506 4.978 4.470 0.004 0.000 0.282 244 S C 0.942 175.150 174.600 -0.653 0.000 1.159 244 S CA -0.827 57.306 58.200 -0.111 0.000 0.833 244 S CB 1.738 64.900 63.200 -0.064 0.000 1.151 244 S HN 0.877 nan 8.310 nan 0.000 0.485 245 K N -0.242 119.330 120.400 -1.380 0.000 2.009 245 K HA -0.117 4.205 4.320 0.004 0.000 0.210 245 K C 0.805 176.803 176.600 -1.004 0.000 1.049 245 K CA 1.818 56.962 56.287 -1.904 0.000 0.929 245 K CB -0.499 30.902 32.500 -1.832 0.000 0.714 245 K HN 0.713 nan 8.250 nan 0.000 0.440 246 Y N -0.488 119.511 120.300 -0.502 0.000 2.477 246 Y HA 0.163 4.715 4.550 0.004 0.000 0.303 246 Y C 1.384 176.872 175.900 -0.686 0.000 1.202 246 Y CA 0.534 58.362 58.100 -0.454 0.000 1.282 246 Y CB 0.599 38.677 38.460 -0.636 0.000 1.071 246 Y HN 0.484 nan 8.280 nan 0.000 0.510 247 G N -1.276 107.254 108.800 -0.450 0.000 2.259 247 G HA2 -0.264 3.699 3.960 0.004 0.000 0.217 247 G HA3 -0.264 3.699 3.960 0.004 0.000 0.217 247 G C 0.449 175.328 174.900 -0.035 0.000 1.001 247 G CA 0.020 44.855 45.100 -0.441 0.000 0.627 247 G HN 0.237 nan 8.290 nan 0.000 0.501 248 S N 0.530 116.206 115.700 -0.040 0.000 2.593 248 S HA 0.649 5.121 4.470 0.004 0.000 0.269 248 S C 0.600 175.237 174.600 0.061 0.000 1.334 248 S CA 0.560 58.808 58.200 0.079 0.000 1.015 248 S CB 1.564 64.759 63.200 -0.008 0.000 0.912 248 S HN 1.776 nan 8.310 nan 0.000 0.541 249 G N 0.312 109.157 108.800 0.074 0.000 2.559 249 G HA2 0.637 4.599 3.960 0.004 0.000 0.291 249 G HA3 0.637 4.599 3.960 0.004 0.000 0.291 249 G C -1.346 173.550 174.900 -0.006 0.000 1.424 249 G CA -0.766 44.352 45.100 0.030 0.000 0.786 249 G HN 0.828 nan 8.290 nan 0.000 0.485 250 M N -0.863 118.700 119.600 -0.061 0.000 2.895 250 M HA 0.704 5.187 4.480 0.004 0.000 0.271 250 M C -0.763 175.486 176.300 -0.084 0.000 1.174 250 M CA -0.757 54.507 55.300 -0.060 0.000 0.816 250 M CB 1.470 34.025 32.600 -0.075 0.000 1.647 250 M HN 1.347 nan 8.290 nan 0.000 0.506 251 G N 0.773 109.540 108.800 -0.054 0.000 2.417 251 G HA2 0.681 4.644 3.960 0.004 0.000 0.334 251 G HA3 0.681 4.644 3.960 0.004 0.000 0.334 251 G C -1.473 173.376 174.900 -0.084 0.000 1.150 251 G CA -0.797 44.268 45.100 -0.058 0.000 0.923 251 G HN 0.610 nan 8.290 nan 0.000 0.485 252 V N 1.945 121.768 119.914 -0.152 0.000 2.540 252 V HA 0.419 4.542 4.120 0.004 0.000 0.302 252 V C -0.883 175.050 176.094 -0.269 0.000 1.035 252 V CA -0.836 61.320 62.300 -0.241 0.000 0.873 252 V CB 1.623 33.173 31.823 -0.454 0.000 0.992 252 V HN 0.479 nan 8.190 nan 0.000 0.428 253 L N 4.319 125.477 121.223 -0.108 0.000 2.318 253 L HA 0.480 4.822 4.340 0.004 0.000 0.277 253 L C -0.383 176.545 176.870 0.096 0.000 1.008 253 L CA -0.666 54.189 54.840 0.024 0.000 0.846 253 L CB 0.937 43.156 42.059 0.267 0.000 1.220 253 L HN 0.672 nan 8.230 nan 0.000 0.423 254 W N 4.002 125.404 121.300 0.169 0.000 2.314 254 W HA 0.046 4.708 4.660 0.003 0.000 0.339 254 W C 0.935 177.536 176.519 0.138 0.000 1.293 254 W CA 0.221 57.656 57.345 0.149 0.000 1.288 254 W CB 0.378 29.908 29.460 0.116 0.000 1.186 254 W HN 0.702 nan 8.180 nan 0.000 0.566 255 D N 0.552 121.219 120.400 0.444 0.000 2.946 255 D HA -0.153 4.489 4.640 0.004 0.000 0.202 255 D C 0.761 177.208 176.300 0.246 0.000 1.068 255 D CA 1.717 55.894 54.000 0.295 0.000 1.011 255 D CB -1.663 39.266 40.800 0.215 0.000 1.105 255 D HN 0.620 nan 8.370 nan 0.000 0.425 256 G N 0.224 109.192 108.800 0.280 0.000 3.343 256 G HA2 0.214 4.176 3.960 0.004 0.000 0.264 256 G HA3 0.214 4.176 3.960 0.004 0.000 0.264 256 G C 0.659 175.763 174.900 0.340 0.000 0.884 256 G CA -0.329 44.938 45.100 0.279 0.000 1.916 256 G HN 0.294 nan 8.290 nan 0.000 0.618 257 Y N 1.788 122.187 120.300 0.165 0.000 2.293 257 Y HA -0.175 4.377 4.550 0.003 0.000 0.291 257 Y C 2.655 178.657 175.900 0.171 0.000 1.137 257 Y CA 1.923 60.101 58.100 0.129 0.000 1.202 257 Y CB 0.374 38.881 38.460 0.079 0.000 0.990 257 Y HN 0.461 nan 8.280 nan 0.000 0.537 258 S N -0.670 115.167 115.700 0.228 0.000 2.603 258 S HA 0.242 4.714 4.470 0.004 0.000 0.220 258 S C 1.696 176.412 174.600 0.193 0.000 0.967 258 S CA 0.212 58.525 58.200 0.189 0.000 0.920 258 S CB -1.011 62.322 63.200 0.222 0.000 0.773 258 S HN 0.782 nan 8.310 nan 0.000 0.529 259 G N 2.181 111.104 108.800 0.206 0.000 2.684 259 G HA2 -0.426 3.536 3.960 0.004 0.000 0.332 259 G HA3 -0.426 3.536 3.960 0.004 0.000 0.332 259 G C 0.959 175.768 174.900 -0.151 0.000 1.306 259 G CA 1.873 47.003 45.100 0.050 0.000 1.002 259 G HN 1.405 nan 8.290 nan 0.000 0.545 260 V N -0.986 118.612 119.914 -0.527 0.000 3.573 260 V HA 0.266 4.389 4.120 0.004 0.000 0.270 260 V C 1.192 176.997 176.094 -0.481 0.000 1.221 260 V CA 1.186 63.038 62.300 -0.747 0.000 1.163 260 V CB -0.791 30.147 31.823 -1.474 0.000 0.847 260 V HN 0.639 nan 8.190 nan 0.000 0.468 261 H N 1.714 120.746 119.070 -0.064 0.000 2.815 261 H HA 0.359 4.917 4.556 0.003 0.000 0.350 261 H C 0.785 176.192 175.328 0.132 0.000 1.080 261 H CA 0.530 56.594 56.048 0.026 0.000 1.433 261 H CB 1.054 30.826 29.762 0.016 0.000 1.432 261 H HN 0.447 nan 8.280 nan 0.000 0.592 262 S N 1.122 117.001 115.700 0.299 0.000 2.596 262 S HA 0.141 4.613 4.470 0.004 0.000 0.260 262 S C 1.640 176.364 174.600 0.207 0.000 1.336 262 S CA -0.185 58.180 58.200 0.275 0.000 0.993 262 S CB 0.786 64.160 63.200 0.291 0.000 0.923 262 S HN 0.775 nan 8.310 nan 0.000 0.567 263 A N 1.412 124.333 122.820 0.169 0.000 1.986 263 A HA -0.222 4.100 4.320 0.004 0.000 0.220 263 A C 1.734 179.383 177.584 0.110 0.000 1.171 263 A CA 2.092 54.206 52.037 0.129 0.000 0.640 263 A CB -1.102 17.961 19.000 0.105 0.000 0.811 263 A HN 0.913 nan 8.150 nan 0.000 0.451 264 D N 0.049 120.513 120.400 0.107 0.000 2.182 264 D HA -0.166 4.476 4.640 0.004 0.000 0.201 264 D C 1.521 177.867 176.300 0.077 0.000 0.986 264 D CA 1.248 55.298 54.000 0.083 0.000 0.847 264 D CB -0.560 40.285 40.800 0.077 0.000 0.942 264 D HN 0.479 nan 8.370 nan 0.000 0.467 265 L N -0.126 121.150 121.223 0.089 0.000 2.554 265 L HA 0.101 4.443 4.340 0.004 0.000 0.225 265 L C 2.167 179.092 176.870 0.091 0.000 1.104 265 L CA -0.063 54.814 54.840 0.062 0.000 0.866 265 L CB 0.365 42.431 42.059 0.011 0.000 1.047 265 L HN -0.072 nan 8.230 nan 0.000 0.468 266 V N 1.331 121.318 119.914 0.122 0.000 2.231 266 V HA -0.226 3.896 4.120 0.004 0.000 0.248 266 V C -0.177 175.996 176.094 0.132 0.000 1.054 266 V CA 2.310 64.694 62.300 0.139 0.000 1.015 266 V CB -1.667 30.236 31.823 0.134 0.000 0.638 266 V HN 0.353 nan 8.190 nan 0.000 0.444 267 P HA -0.162 nan 4.420 nan 0.000 0.215 267 P C 1.583 178.950 177.300 0.111 0.000 1.157 267 P CA 1.588 64.747 63.100 0.098 0.000 0.868 267 P CB -0.071 31.674 31.700 0.076 0.000 0.788 268 E N -0.397 119.866 120.200 0.104 0.000 2.051 268 E HA -0.134 4.219 4.350 0.004 0.000 0.192 268 E C 2.208 178.918 176.600 0.183 0.000 0.991 268 E CA 0.903 57.374 56.400 0.119 0.000 0.799 268 E CB -0.678 29.069 29.700 0.079 0.000 0.748 268 E HN 0.204 nan 8.360 nan 0.000 0.449 269 L N 0.315 121.653 121.223 0.192 0.000 1.994 269 L HA -0.211 4.131 4.340 0.004 0.000 0.208 269 L C 2.640 179.764 176.870 0.422 0.000 1.071 269 L CA 0.836 55.882 54.840 0.343 0.000 0.745 269 L CB -0.417 41.802 42.059 0.266 0.000 0.892 269 L HN 0.239 nan 8.230 nan 0.000 0.431 270 M N -0.367 119.415 119.600 0.303 0.000 2.108 270 M HA -0.203 4.279 4.480 0.004 0.000 0.261 270 M C 2.561 178.925 176.300 0.108 0.000 1.066 270 M CA 2.056 57.483 55.300 0.213 0.000 1.107 270 M CB -1.373 31.324 32.600 0.162 0.000 1.356 270 M HN 0.333 nan 8.290 nan 0.000 0.406 271 A N -0.499 122.394 122.820 0.122 0.000 1.902 271 A HA -0.198 4.124 4.320 0.004 0.000 0.217 271 A C 2.128 179.756 177.584 0.073 0.000 1.181 271 A CA 1.400 53.485 52.037 0.080 0.000 0.623 271 A CB -1.050 18.005 19.000 0.092 0.000 0.818 271 A HN 0.443 nan 8.150 nan 0.000 0.443 272 F N 0.922 120.871 119.950 -0.001 0.000 2.146 272 F HA 0.034 4.563 4.527 0.003 0.000 0.298 272 F C 2.280 177.996 175.800 -0.139 0.000 1.096 272 F CA 1.511 59.502 58.000 -0.014 0.000 1.275 272 F CB -0.484 38.564 39.000 0.080 0.000 1.008 272 F HN 0.206 nan 8.300 nan 0.000 0.480 273 G N -0.545 108.096 108.800 -0.266 0.000 2.403 273 G HA2 -0.121 3.841 3.960 0.004 0.000 0.216 273 G HA3 -0.121 3.841 3.960 0.004 0.000 0.216 273 G C 1.908 176.650 174.900 -0.264 0.000 1.154 273 G CA 0.567 45.227 45.100 -0.733 0.000 0.784 273 G HN 0.577 nan 8.290 nan 0.000 0.538 274 G N 1.235 109.931 108.800 -0.174 0.000 2.421 274 G HA2 0.026 3.988 3.960 0.004 0.000 0.216 274 G HA3 0.026 3.988 3.960 0.004 0.000 0.216 274 G C 2.062 176.905 174.900 -0.095 0.000 1.171 274 G CA 1.596 46.650 45.100 -0.078 0.000 0.775 274 G HN 0.607 nan 8.290 nan 0.000 0.543 275 A N 0.680 123.414 122.820 -0.142 0.000 1.883 275 A HA -0.055 4.268 4.320 0.004 0.000 0.217 275 A C 2.233 179.685 177.584 -0.220 0.000 1.186 275 A CA 2.206 54.138 52.037 -0.175 0.000 0.624 275 A CB -0.470 18.401 19.000 -0.216 0.000 0.822 275 A HN 0.394 nan 8.150 nan 0.000 0.444 276 K N -0.656 119.559 120.400 -0.309 0.000 2.097 276 K HA -0.200 4.122 4.320 0.004 0.000 0.205 276 K C 2.329 178.771 176.600 -0.263 0.000 1.050 276 K CA 1.503 57.594 56.287 -0.327 0.000 0.938 276 K CB -0.175 32.079 32.500 -0.411 0.000 0.718 276 K HN 0.652 nan 8.250 nan 0.000 0.442 277 Q N 0.811 120.549 119.800 -0.103 0.000 2.135 277 Q HA -0.228 4.114 4.340 0.004 0.000 0.204 277 Q C 1.472 177.430 176.000 -0.069 0.000 0.981 277 Q CA 1.818 57.607 55.803 -0.023 0.000 0.856 277 Q CB 0.057 28.852 28.738 0.096 0.000 0.902 277 Q HN 0.411 nan 8.270 nan 0.000 0.425 278 E N -0.112 120.041 120.200 -0.078 0.000 2.118 278 E HA -0.197 4.155 4.350 0.004 0.000 0.195 278 E C 2.119 178.664 176.600 -0.092 0.000 0.992 278 E CA 1.170 57.526 56.400 -0.074 0.000 0.804 278 E CB 0.002 29.659 29.700 -0.071 0.000 0.741 278 E HN 0.365 nan 8.360 nan 0.000 0.458 279 R N 0.282 120.708 120.500 -0.124 0.000 2.115 279 R HA -0.015 4.328 4.340 0.004 0.000 0.226 279 R C 2.355 178.577 176.300 -0.130 0.000 1.100 279 R CA 0.683 56.709 56.100 -0.123 0.000 0.980 279 R CB -0.203 30.013 30.300 -0.140 0.000 0.875 279 R HN 0.199 nan 8.270 nan 0.000 0.445 280 L N 1.049 122.175 121.223 -0.162 0.000 2.313 280 L HA -0.080 4.262 4.340 0.004 0.000 0.214 280 L C 1.699 178.494 176.870 -0.125 0.000 1.119 280 L CA 0.470 55.210 54.840 -0.167 0.000 0.809 280 L CB -0.419 41.502 42.059 -0.230 0.000 0.933 280 L HN 0.153 nan 8.230 nan 0.000 0.449 281 N N 0.753 119.398 118.700 -0.090 0.000 2.060 281 N HA -0.255 4.488 4.740 0.004 0.000 0.195 281 N C 1.761 177.226 175.510 -0.074 0.000 1.028 281 N CA 1.505 54.513 53.050 -0.069 0.000 0.861 281 N CB -0.157 38.300 38.487 -0.051 0.000 1.029 281 N HN 0.317 nan 8.380 nan 0.000 0.428 282 K N 0.555 120.910 120.400 -0.075 0.000 2.097 282 K HA -0.056 4.267 4.320 0.004 0.000 0.205 282 K C 1.639 178.190 176.600 -0.081 0.000 1.050 282 K CA 0.861 57.107 56.287 -0.069 0.000 0.938 282 K CB 0.202 32.665 32.500 -0.061 0.000 0.718 282 K HN 0.167 nan 8.250 nan 0.000 0.442 283 E N 0.271 120.408 120.200 -0.105 0.000 2.046 283 E HA -0.116 4.236 4.350 0.004 0.000 0.190 283 E C 1.804 178.307 176.600 -0.163 0.000 0.982 283 E CA 1.226 57.553 56.400 -0.123 0.000 0.800 283 E CB 0.127 29.747 29.700 -0.133 0.000 0.756 283 E HN 0.516 nan 8.360 nan 0.000 0.449 284 I N -3.897 116.553 120.570 -0.201 0.000 4.102 284 I HA 0.495 4.667 4.170 0.004 0.000 0.325 284 I C 0.585 176.609 176.117 -0.155 0.000 1.471 284 I CA -0.045 61.106 61.300 -0.248 0.000 1.133 284 I CB 0.814 38.532 38.000 -0.470 0.000 1.184 284 I HN 0.022 nan 8.210 nan 0.000 0.451 285 G N 1.720 110.457 108.800 -0.105 0.000 2.746 285 G HA2 -0.221 3.741 3.960 0.004 0.000 0.685 285 G HA3 -0.221 3.741 3.960 0.004 0.000 0.685 285 G C -0.356 174.515 174.900 -0.048 0.000 1.350 285 G CA 0.082 45.144 45.100 -0.064 0.000 0.837 285 G HN 0.211 nan 8.290 nan 0.000 0.564 286 D N -0.770 119.613 120.400 -0.028 0.000 2.117 286 D HA -0.049 4.593 4.640 0.004 0.000 0.197 286 D C 2.712 179.022 176.300 0.017 0.000 0.987 286 D CA 1.644 55.636 54.000 -0.013 0.000 0.829 286 D CB -0.138 40.649 40.800 -0.021 0.000 0.961 286 D HN 0.374 nan 8.370 nan 0.000 0.460 287 V N 0.783 120.715 119.914 0.030 0.000 2.244 287 V HA -0.203 3.919 4.120 0.004 0.000 0.244 287 V C 2.424 178.600 176.094 0.136 0.000 1.042 287 V CA 1.626 63.989 62.300 0.104 0.000 1.006 287 V CB -0.321 31.560 31.823 0.097 0.000 0.641 287 V HN 0.149 nan 8.190 nan 0.000 0.446 288 R N 0.150 120.653 120.500 0.005 0.000 2.115 288 R HA -0.065 4.277 4.340 0.004 0.000 0.230 288 R C 2.327 178.628 176.300 0.001 0.000 1.111 288 R CA 1.356 57.383 56.100 -0.122 0.000 0.976 288 R CB -0.538 29.587 30.300 -0.292 0.000 0.870 288 R HN 0.535 nan 8.270 nan 0.000 0.445 289 A N 1.322 124.155 122.820 0.022 0.000 2.014 289 A HA -0.152 4.170 4.320 0.004 0.000 0.218 289 A C 2.115 179.831 177.584 0.220 0.000 1.163 289 A CA 1.223 53.308 52.037 0.080 0.000 0.652 289 A CB -0.247 18.757 19.000 0.007 0.000 0.808 289 A HN 0.167 nan 8.150 nan 0.000 0.449 290 R N -0.022 120.602 120.500 0.206 0.000 2.119 290 R HA 0.032 4.375 4.340 0.004 0.000 0.222 290 R C 1.566 178.135 176.300 0.448 0.000 1.088 290 R CA 1.288 57.564 56.100 0.293 0.000 0.984 290 R CB -0.464 29.948 30.300 0.187 0.000 0.884 290 R HN 0.350 nan 8.270 nan 0.000 0.447 291 I N 1.025 121.868 120.570 0.456 0.000 2.264 291 I HA -0.267 3.905 4.170 0.004 0.000 0.248 291 I C 2.031 178.319 176.117 0.286 0.000 1.111 291 I CA 1.344 62.876 61.300 0.386 0.000 1.382 291 I CB -1.263 36.890 38.000 0.254 0.000 1.060 291 I HN 0.253 nan 8.210 nan 0.000 0.418 292 Y N 3.397 123.801 120.300 0.172 0.000 2.069 292 Y HA -0.323 4.229 4.550 0.004 0.000 0.278 292 Y C 2.231 178.283 175.900 0.254 0.000 1.175 292 Y CA 2.303 60.508 58.100 0.175 0.000 1.134 292 Y CB -0.412 38.120 38.460 0.120 0.000 0.965 292 Y HN 0.244 nan 8.280 nan 0.000 0.498 293 R N 0.375 120.864 120.500 -0.017 0.000 2.426 293 R HA 0.358 4.700 4.340 0.004 0.000 0.263 293 R C -0.255 176.168 176.300 0.206 0.000 0.961 293 R CA 0.093 56.159 56.100 -0.057 0.000 1.086 293 R CB -0.466 29.811 30.300 -0.038 0.000 1.186 293 R HN 0.007 nan 8.270 nan 0.000 0.537 294 S N 0.591 116.415 115.700 0.208 0.000 2.578 294 S HA 0.134 4.607 4.470 0.004 0.000 0.283 294 S C -0.827 173.864 174.600 0.151 0.000 1.195 294 S CA -0.652 57.688 58.200 0.232 0.000 1.050 294 S CB 0.716 64.059 63.200 0.237 0.000 1.012 294 S HN 0.359 nan 8.310 nan 0.000 0.511 295 H N 3.374 122.494 119.070 0.082 0.000 3.017 295 H HA 0.210 4.768 4.556 0.004 0.000 0.276 295 H C -0.946 174.368 175.328 -0.025 0.000 1.062 295 H CA 0.139 56.199 56.048 0.021 0.000 1.486 295 H CB -0.028 29.770 29.762 0.059 0.000 1.507 295 H HN 0.392 nan 8.280 nan 0.000 0.508 296 L N 6.491 127.554 121.223 -0.266 0.000 2.272 296 L HA 0.172 4.515 4.340 0.004 0.000 0.289 296 L C 0.355 177.118 176.870 -0.178 0.000 1.032 296 L CA -0.862 53.901 54.840 -0.128 0.000 0.810 296 L CB 1.115 43.161 42.059 -0.022 0.000 1.205 296 L HN 0.667 nan 8.230 nan 0.000 0.422 297 N N 3.249 121.904 118.700 -0.074 0.000 2.546 297 N HA 0.214 4.957 4.740 0.004 0.000 0.238 297 N C -0.992 174.521 175.510 0.005 0.000 0.984 297 N CA -0.436 52.579 53.050 -0.058 0.000 0.935 297 N CB 1.758 40.207 38.487 -0.063 0.000 1.122 297 N HN 0.449 nan 8.380 nan 0.000 0.510 298 C N 1.723 121.056 119.300 0.055 0.000 2.614 298 C HA 0.709 5.171 4.460 0.004 0.000 0.320 298 C C -0.283 174.775 174.990 0.113 0.000 1.200 298 C CA 0.068 59.120 59.018 0.057 0.000 1.700 298 C CB 1.386 29.142 27.740 0.028 0.000 2.275 298 C HN 0.758 nan 8.230 nan 0.000 0.492 299 T N 3.424 118.043 114.554 0.109 0.000 2.841 299 T HA 0.436 4.788 4.350 0.004 0.000 0.285 299 T C -0.781 174.017 174.700 0.163 0.000 0.991 299 T CA -0.203 61.993 62.100 0.160 0.000 0.966 299 T CB 1.350 70.337 68.868 0.197 0.000 0.962 299 T HN 0.591 nan 8.240 nan 0.000 0.438 300 V N 4.967 124.963 119.914 0.136 0.000 2.408 300 V HA 0.299 4.421 4.120 0.004 0.000 0.267 300 V C 0.272 176.540 176.094 0.291 0.000 1.047 300 V CA -0.775 61.614 62.300 0.148 0.000 0.937 300 V CB -0.085 31.790 31.823 0.086 0.000 0.999 300 V HN 0.833 nan 8.190 nan 0.000 0.472 301 F N 9.792 129.832 119.950 0.150 0.000 2.629 301 F HA 0.132 4.662 4.527 0.004 0.000 0.369 301 F C -0.884 175.069 175.800 0.255 0.000 1.125 301 F CA -0.893 57.212 58.000 0.176 0.000 1.330 301 F CB 1.009 39.999 39.000 -0.017 0.000 1.071 301 F HN 0.398 nan 8.300 nan 0.000 0.595 302 P HA -0.077 nan 4.420 nan 0.000 0.217 302 P C -0.323 177.003 177.300 0.043 0.000 1.153 302 P CA 1.174 63.789 63.100 -0.809 0.000 0.843 302 P CB 0.153 31.125 31.700 -1.212 0.000 0.794 303 N N -0.679 118.097 118.700 0.126 0.000 2.536 303 N HA 0.051 4.793 4.740 0.004 0.000 0.286 303 N C -0.913 174.731 175.510 0.224 0.000 1.577 303 N CA -0.355 52.911 53.050 0.360 0.000 0.883 303 N CB -0.961 37.698 38.487 0.286 0.000 1.390 303 N HN 0.091 nan 8.380 nan 0.000 0.491 304 N N 0.107 118.889 118.700 0.138 0.000 2.354 304 N HA 0.351 5.093 4.740 0.004 0.000 0.287 304 N C -1.344 174.057 175.510 -0.181 0.000 1.016 304 N CA -0.129 52.835 53.050 -0.142 0.000 0.871 304 N CB 1.349 39.832 38.487 -0.006 0.000 1.299 304 N HN 0.005 nan 8.380 nan 0.000 0.482 305 S N 2.647 118.105 115.700 -0.405 0.000 2.634 305 S HA 0.725 5.197 4.470 0.004 0.000 0.296 305 S C -0.683 173.717 174.600 -0.334 0.000 1.104 305 S CA -0.794 57.310 58.200 -0.161 0.000 0.920 305 S CB 1.750 64.996 63.200 0.075 0.000 1.111 305 S HN 0.687 nan 8.310 nan 0.000 0.493 306 M N 0.651 120.234 119.600 -0.028 0.000 2.603 306 M HA 0.569 5.051 4.480 0.004 0.000 0.275 306 M C -2.376 173.969 176.300 0.075 0.000 1.226 306 M CA -0.825 54.473 55.300 -0.003 0.000 0.870 306 M CB 1.321 33.959 32.600 0.064 0.000 1.716 306 M HN 0.427 nan 8.290 nan 0.000 0.482 307 L N 2.651 123.856 121.223 -0.030 0.000 2.324 307 L HA 0.435 4.777 4.340 0.004 0.000 0.274 307 L C 0.292 176.991 176.870 -0.285 0.000 1.012 307 L CA -0.702 53.988 54.840 -0.250 0.000 0.859 307 L CB 1.715 43.568 42.059 -0.343 0.000 1.224 307 L HN 0.948 nan 8.230 nan 0.000 0.429 308 T N -2.578 111.816 114.554 -0.267 0.000 2.898 308 T HA 0.256 4.608 4.350 0.004 0.000 0.301 308 T C 1.155 175.651 174.700 -0.340 0.000 1.049 308 T CA -0.128 61.856 62.100 -0.193 0.000 1.095 308 T CB 1.440 70.276 68.868 -0.053 0.000 0.976 308 T HN 0.883 nan 8.240 nan 0.000 0.539 309 C N 0.976 120.105 119.300 -0.284 0.000 5.885 309 C HA -0.263 4.200 4.460 0.004 0.000 0.328 309 C C 2.734 177.583 174.990 -0.235 0.000 2.432 309 C CA 0.964 59.742 59.018 -0.400 0.000 2.196 309 C CB -2.298 25.251 27.740 -0.318 0.000 3.235 309 C HN 0.967 nan 8.230 nan 0.000 0.261 310 S N 0.323 115.944 115.700 -0.133 0.000 2.402 310 S HA 0.278 4.750 4.470 0.004 0.000 0.229 310 S C 1.667 176.300 174.600 0.056 0.000 1.021 310 S CA 2.386 60.564 58.200 -0.036 0.000 0.974 310 S CB -0.346 62.742 63.200 -0.186 0.000 0.800 310 S HN 2.198 nan 8.310 nan 0.000 0.484 311 G N 0.789 109.545 108.800 -0.073 0.000 2.149 311 G HA2 -0.217 3.745 3.960 0.004 0.000 0.235 311 G HA3 -0.217 3.745 3.960 0.004 0.000 0.235 311 G C -0.023 174.884 174.900 0.012 0.000 1.018 311 G CA 0.023 45.102 45.100 -0.034 0.000 0.728 311 G HN 0.417 nan 8.290 nan 0.000 0.508 312 V N 0.315 120.207 119.914 -0.037 0.000 2.498 312 V HA 0.696 4.818 4.120 0.004 0.000 0.279 312 V C -0.000 176.154 176.094 0.101 0.000 1.048 312 V CA -0.241 62.050 62.300 -0.014 0.000 0.967 312 V CB 1.418 33.105 31.823 -0.226 0.000 0.988 312 V HN 0.372 nan 8.190 nan 0.000 0.473 313 F N 5.525 125.449 119.950 -0.043 0.000 2.562 313 F HA 0.619 5.148 4.527 0.003 0.000 0.319 313 F C -0.233 175.496 175.800 -0.118 0.000 1.154 313 F CA -0.642 57.312 58.000 -0.076 0.000 0.931 313 F CB 1.403 40.384 39.000 -0.033 0.000 1.198 313 F HN 0.278 nan 8.300 nan 0.000 0.444 314 K N 4.849 124.870 120.400 -0.633 0.000 2.318 314 K HA 0.735 5.057 4.320 0.004 0.000 0.249 314 K C -1.526 174.547 176.600 -0.879 0.000 0.942 314 K CA -0.891 54.931 56.287 -0.775 0.000 0.808 314 K CB 2.715 34.344 32.500 -1.450 0.000 1.189 314 K HN 0.387 nan 8.250 nan 0.000 0.428 315 V N 1.843 121.364 119.914 -0.654 0.000 2.487 315 V HA 0.354 4.476 4.120 0.004 0.000 0.298 315 V C -1.151 174.614 176.094 -0.548 0.000 1.028 315 V CA -0.928 61.064 62.300 -0.514 0.000 0.860 315 V CB 1.365 33.075 31.823 -0.187 0.000 0.991 315 V HN 0.675 nan 8.190 nan 0.000 0.427 316 W N 3.909 125.176 121.300 -0.054 0.000 2.120 316 W HA 0.437 5.099 4.660 0.003 0.000 0.371 316 W C 0.508 177.009 176.519 -0.030 0.000 0.865 316 W CA -0.608 56.743 57.345 0.011 0.000 1.529 316 W CB 0.219 29.752 29.460 0.123 0.000 1.623 316 W HN 0.428 nan 8.180 nan 0.000 0.325 317 N N 5.114 123.808 118.700 -0.011 0.000 2.442 317 N HA 0.141 4.883 4.740 0.004 0.000 0.265 317 N C -2.214 173.277 175.510 -0.031 0.000 1.138 317 N CA -1.311 51.642 53.050 -0.162 0.000 0.956 317 N CB 0.811 39.080 38.487 -0.364 0.000 1.067 317 N HN 0.061 nan 8.380 nan 0.000 0.474 318 P HA 0.142 nan 4.420 nan 0.000 0.276 318 P C 0.339 177.711 177.300 0.121 0.000 1.230 318 P CA -0.208 62.934 63.100 0.070 0.000 0.776 318 P CB 1.423 32.969 31.700 -0.256 0.000 0.888 319 I N 1.498 122.155 120.570 0.145 0.000 3.570 319 I HA 0.134 4.306 4.170 0.004 0.000 0.270 319 I C 0.808 176.809 176.117 -0.195 0.000 1.162 319 I CA 1.065 62.385 61.300 0.032 0.000 1.413 319 I CB -0.482 37.523 38.000 0.008 0.000 1.437 319 I HN 0.412 nan 8.210 nan 0.000 0.457 320 D N -0.896 119.200 120.400 -0.506 0.000 2.768 320 D HA 0.382 5.024 4.640 0.004 0.000 0.327 320 D C 0.494 176.271 176.300 -0.871 0.000 1.302 320 D CA -0.104 53.207 54.000 -1.149 0.000 0.897 320 D CB 0.864 41.336 40.800 -0.546 0.000 1.420 320 D HN -0.072 nan 8.370 nan 0.000 0.494 321 A N -0.640 121.816 122.820 -0.606 0.000 2.070 321 A HA -0.063 4.259 4.320 0.004 0.000 0.220 321 A C 0.987 178.569 177.584 -0.004 0.000 1.159 321 A CA 1.067 53.055 52.037 -0.081 0.000 0.656 321 A CB -0.898 18.139 19.000 0.062 0.000 0.800 321 A HN 0.562 nan 8.150 nan 0.000 0.453 322 N N -0.640 118.025 118.700 -0.059 0.000 2.416 322 N HA 0.145 4.888 4.740 0.004 0.000 0.267 322 N C -1.363 174.138 175.510 -0.015 0.000 1.294 322 N CA -0.012 53.028 53.050 -0.017 0.000 0.891 322 N CB 0.839 39.318 38.487 -0.014 0.000 1.238 322 N HN 0.180 nan 8.380 nan 0.000 0.508 323 T N -0.108 114.438 114.554 -0.013 0.000 3.032 323 T HA 0.343 4.695 4.350 0.004 0.000 0.312 323 T C -0.703 174.044 174.700 0.077 0.000 1.078 323 T CA -0.347 61.763 62.100 0.016 0.000 1.028 323 T CB 2.438 71.295 68.868 -0.019 0.000 1.091 323 T HN -0.234 nan 8.240 nan 0.000 0.457 324 T N 2.172 116.795 114.554 0.116 0.000 2.971 324 T HA 0.396 4.748 4.350 0.004 0.000 0.304 324 T C -1.115 173.693 174.700 0.181 0.000 1.038 324 T CA -0.700 61.508 62.100 0.181 0.000 1.007 324 T CB 2.224 71.237 68.868 0.242 0.000 1.055 324 T HN 0.681 nan 8.240 nan 0.000 0.451 325 E N 2.895 123.197 120.200 0.170 0.000 2.115 325 E HA 0.477 4.829 4.350 0.004 0.000 0.282 325 E C -0.912 175.843 176.600 0.259 0.000 0.987 325 E CA -0.570 55.957 56.400 0.212 0.000 0.797 325 E CB 0.724 30.560 29.700 0.226 0.000 1.086 325 E HN 0.304 nan 8.360 nan 0.000 0.397 326 V N 5.666 125.761 119.914 0.301 0.000 2.406 326 V HA 0.194 4.317 4.120 0.004 0.000 0.272 326 V C -0.647 175.649 176.094 0.336 0.000 1.043 326 V CA -0.539 61.924 62.300 0.272 0.000 0.915 326 V CB 0.244 32.249 31.823 0.304 0.000 0.988 326 V HN 0.641 nan 8.190 nan 0.000 0.466 327 W N 2.747 123.971 121.300 -0.127 0.000 2.429 327 W HA 0.608 5.270 4.660 0.004 0.000 0.314 327 W C 0.217 176.608 176.519 -0.214 0.000 1.062 327 W CA -0.947 56.303 57.345 -0.159 0.000 1.211 327 W CB 1.409 30.815 29.460 -0.090 0.000 1.305 327 W HN 0.384 nan 8.180 nan 0.000 0.476 328 T N 4.305 118.835 114.554 -0.041 0.000 2.791 328 T HA 0.479 4.831 4.350 0.004 0.000 0.288 328 T C -0.886 173.770 174.700 -0.074 0.000 0.999 328 T CA -0.371 61.715 62.100 -0.024 0.000 0.952 328 T CB 0.637 69.518 68.868 0.022 0.000 0.938 328 T HN 0.063 nan 8.240 nan 0.000 0.444 329 Y N 0.910 121.279 120.300 0.116 0.000 2.631 329 Y HA 0.724 5.276 4.550 0.004 0.000 0.328 329 Y C 0.432 176.377 175.900 0.076 0.000 1.118 329 Y CA -1.313 56.847 58.100 0.099 0.000 1.206 329 Y CB 1.227 39.774 38.460 0.146 0.000 1.337 329 Y HN 0.709 nan 8.280 nan 0.000 0.515 330 A N 1.644 124.587 122.820 0.207 0.000 2.324 330 A HA 0.773 5.095 4.320 0.004 0.000 0.330 330 A C -0.866 176.727 177.584 0.016 0.000 1.165 330 A CA -0.727 51.367 52.037 0.094 0.000 0.813 330 A CB 0.105 19.128 19.000 0.038 0.000 1.197 330 A HN 0.664 nan 8.150 nan 0.000 0.484 331 I N 0.549 121.107 120.570 -0.021 0.000 2.404 331 I HA 0.785 4.957 4.170 0.004 0.000 0.293 331 I C -0.604 175.448 176.117 -0.109 0.000 0.992 331 I CA -1.020 60.216 61.300 -0.107 0.000 1.149 331 I CB 1.568 39.504 38.000 -0.106 0.000 1.315 331 I HN 0.472 nan 8.210 nan 0.000 0.446 332 V N 1.245 121.080 119.914 -0.133 0.000 2.841 332 V HA 0.532 4.654 4.120 0.004 0.000 0.310 332 V C -0.388 175.649 176.094 -0.095 0.000 1.090 332 V CA -0.742 61.487 62.300 -0.118 0.000 0.930 332 V CB 1.774 33.521 31.823 -0.125 0.000 1.014 332 V HN 0.865 nan 8.190 nan 0.000 0.425 333 E N 2.604 122.776 120.200 -0.046 0.000 2.366 333 E HA 0.178 4.530 4.350 0.004 0.000 0.266 333 E C 0.575 177.184 176.600 0.015 0.000 1.015 333 E CA -0.147 56.275 56.400 0.037 0.000 0.906 333 E CB 1.166 30.980 29.700 0.189 0.000 0.979 333 E HN 0.673 nan 8.360 nan 0.000 0.443 334 K N 2.212 122.623 120.400 0.020 0.000 2.152 334 K HA -0.183 4.140 4.320 0.004 0.000 0.206 334 K C 0.829 177.450 176.600 0.035 0.000 1.048 334 K CA 1.537 57.827 56.287 0.006 0.000 0.933 334 K CB -0.068 32.437 32.500 0.008 0.000 0.721 334 K HN 0.511 nan 8.250 nan 0.000 0.447 335 D N -0.093 120.367 120.400 0.101 0.000 2.325 335 D HA 0.005 4.647 4.640 0.004 0.000 0.234 335 D C 0.454 176.877 176.300 0.204 0.000 1.122 335 D CA 0.081 54.166 54.000 0.141 0.000 0.850 335 D CB -0.168 40.727 40.800 0.157 0.000 0.921 335 D HN 0.048 nan 8.370 nan 0.000 0.513 336 M N 0.498 120.129 119.600 0.051 0.000 2.228 336 M HA 0.295 4.777 4.480 0.004 0.000 0.326 336 M C -2.154 174.116 176.300 -0.051 0.000 1.122 336 M CA -1.752 53.451 55.300 -0.162 0.000 1.161 336 M CB 0.325 32.656 32.600 -0.447 0.000 1.437 336 M HN -0.252 nan 8.290 nan 0.000 0.465 337 P HA 0.012 nan 4.420 nan 0.000 0.268 337 P C 0.069 177.339 177.300 -0.049 0.000 1.204 337 P CA 0.051 63.144 63.100 -0.013 0.000 0.768 337 P CB 0.395 32.100 31.700 0.009 0.000 0.842 338 E N 1.937 122.118 120.200 -0.032 0.000 2.130 338 E HA -0.242 4.110 4.350 0.004 0.000 0.196 338 E C 1.292 177.865 176.600 -0.045 0.000 0.998 338 E CA 1.614 57.990 56.400 -0.039 0.000 0.806 338 E CB -0.457 29.228 29.700 -0.026 0.000 0.738 338 E HN 0.599 nan 8.360 nan 0.000 0.459 339 D N -0.156 120.223 120.400 -0.036 0.000 2.183 339 D HA -0.120 4.522 4.640 0.004 0.000 0.203 339 D C 1.895 178.165 176.300 -0.051 0.000 0.969 339 D CA 0.360 54.340 54.000 -0.033 0.000 0.842 339 D CB 0.062 40.850 40.800 -0.019 0.000 0.957 339 D HN 0.066 nan 8.370 nan 0.000 0.484 340 L N 0.563 121.744 121.223 -0.071 0.000 2.131 340 L HA 0.070 4.412 4.340 0.004 0.000 0.206 340 L C 1.883 178.674 176.870 -0.132 0.000 1.087 340 L CA 1.523 56.300 54.840 -0.104 0.000 0.767 340 L CB -0.409 41.569 42.059 -0.134 0.000 0.917 340 L HN -0.141 nan 8.230 nan 0.000 0.441 341 K N -0.636 119.686 120.400 -0.130 0.000 2.020 341 K HA -0.197 4.126 4.320 0.004 0.000 0.212 341 K C 2.148 178.692 176.600 -0.094 0.000 1.050 341 K CA 1.696 57.910 56.287 -0.121 0.000 0.929 341 K CB -0.239 32.202 32.500 -0.098 0.000 0.714 341 K HN 0.242 nan 8.250 nan 0.000 0.443 342 R N 0.792 121.249 120.500 -0.071 0.000 2.073 342 R HA -0.102 4.240 4.340 0.004 0.000 0.234 342 R C 2.292 178.561 176.300 -0.051 0.000 1.134 342 R CA 1.411 57.480 56.100 -0.051 0.000 0.952 342 R CB -0.591 29.687 30.300 -0.037 0.000 0.850 342 R HN 0.235 nan 8.270 nan 0.000 0.433 343 R N 0.473 120.938 120.500 -0.059 0.000 2.092 343 R HA -0.076 4.267 4.340 0.004 0.000 0.231 343 R C 2.264 178.506 176.300 -0.096 0.000 1.119 343 R CA 0.731 56.796 56.100 -0.058 0.000 0.970 343 R CB -0.402 29.867 30.300 -0.052 0.000 0.864 343 R HN 0.042 nan 8.270 nan 0.000 0.440 344 L N 0.434 121.568 121.223 -0.148 0.000 2.027 344 L HA -0.055 4.287 4.340 0.004 0.000 0.206 344 L C 2.122 178.916 176.870 -0.127 0.000 1.074 344 L CA 1.988 56.688 54.840 -0.235 0.000 0.745 344 L CB -0.797 41.116 42.059 -0.243 0.000 0.898 344 L HN 0.143 nan 8.230 nan 0.000 0.433 345 A N -0.868 121.908 122.820 -0.073 0.000 1.877 345 A HA -0.231 4.091 4.320 0.004 0.000 0.216 345 A C 2.025 179.614 177.584 0.009 0.000 1.186 345 A CA 1.927 53.950 52.037 -0.023 0.000 0.620 345 A CB -0.899 18.084 19.000 -0.028 0.000 0.822 345 A HN 0.499 nan 8.150 nan 0.000 0.443 346 D N -0.819 119.583 120.400 0.002 0.000 2.178 346 D HA -0.084 4.558 4.640 0.004 0.000 0.201 346 D C 2.195 178.535 176.300 0.067 0.000 0.980 346 D CA 1.435 55.453 54.000 0.030 0.000 0.842 346 D CB -0.205 40.609 40.800 0.023 0.000 0.948 346 D HN 0.377 nan 8.370 nan 0.000 0.472 347 S N -0.719 115.019 115.700 0.063 0.000 2.406 347 S HA -0.070 4.402 4.470 0.004 0.000 0.228 347 S C 2.040 176.780 174.600 0.234 0.000 1.020 347 S CA 0.405 58.696 58.200 0.152 0.000 0.965 347 S CB -0.097 63.158 63.200 0.092 0.000 0.798 347 S HN 0.019 nan 8.310 nan 0.000 0.488 348 V N 2.111 122.150 119.914 0.208 0.000 2.343 348 V HA -0.142 3.980 4.120 0.004 0.000 0.247 348 V C 2.696 178.881 176.094 0.151 0.000 1.051 348 V CA 1.662 64.079 62.300 0.194 0.000 1.036 348 V CB -0.539 31.363 31.823 0.132 0.000 0.654 348 V HN 0.494 nan 8.190 nan 0.000 0.451 349 Q N -0.355 119.513 119.800 0.114 0.000 2.172 349 Q HA -0.155 4.187 4.340 0.004 0.000 0.200 349 Q C 2.327 178.389 176.000 0.102 0.000 0.964 349 Q CA 1.291 57.152 55.803 0.097 0.000 0.855 349 Q CB -0.455 28.321 28.738 0.063 0.000 0.918 349 Q HN 0.612 nan 8.270 nan 0.000 0.444 350 R N 0.791 121.362 120.500 0.118 0.000 2.096 350 R HA -0.122 4.220 4.340 0.004 0.000 0.235 350 R C 2.041 178.385 176.300 0.074 0.000 1.127 350 R CA 1.936 58.132 56.100 0.161 0.000 0.968 350 R CB 0.051 30.483 30.300 0.221 0.000 0.861 350 R HN 0.391 nan 8.270 nan 0.000 0.440 351 T N -3.197 111.312 114.554 -0.075 0.000 2.983 351 T HA 0.071 4.423 4.350 0.004 0.000 0.250 351 T C 1.282 175.736 174.700 -0.410 0.000 1.037 351 T CA 0.356 62.197 62.100 -0.431 0.000 1.142 351 T CB -0.021 68.519 68.868 -0.547 0.000 0.876 351 T HN 0.170 nan 8.240 nan 0.000 0.455 352 F N 1.607 121.493 119.950 -0.106 0.000 2.688 352 F HA 0.569 5.099 4.527 0.004 0.000 0.310 352 F C 1.680 177.518 175.800 0.063 0.000 1.098 352 F CA -1.122 56.887 58.000 0.014 0.000 1.228 352 F CB 0.471 39.482 39.000 0.019 0.000 1.042 352 F HN 0.353 nan 8.300 nan 0.000 0.557 353 G N 0.795 109.689 108.800 0.157 0.000 2.504 353 G HA2 0.158 4.120 3.960 0.004 0.000 0.257 353 G HA3 0.158 4.120 3.960 0.004 0.000 0.257 353 G C -1.527 173.433 174.900 0.100 0.000 1.451 353 G CA -0.535 44.635 45.100 0.117 0.000 1.059 353 G HN -0.098 nan 8.290 nan 0.000 0.550 354 P HA 0.050 nan 4.420 nan 0.000 0.218 354 P C 0.910 178.253 177.300 0.072 0.000 1.149 354 P CA 1.907 65.047 63.100 0.066 0.000 0.817 354 P CB 0.238 31.960 31.700 0.037 0.000 0.785 355 A N -0.681 122.185 122.820 0.075 0.000 2.637 355 A HA 0.496 4.818 4.320 0.004 0.000 0.293 355 A C 0.990 178.646 177.584 0.119 0.000 1.216 355 A CA -0.257 51.834 52.037 0.090 0.000 0.956 355 A CB -0.795 18.255 19.000 0.084 0.000 1.174 355 A HN 0.151 nan 8.150 nan 0.000 0.525 356 G N 0.005 108.858 108.800 0.088 0.000 2.254 356 G HA2 0.259 4.221 3.960 0.004 0.000 0.253 356 G HA3 0.259 4.221 3.960 0.004 0.000 0.253 356 G C 0.578 175.512 174.900 0.057 0.000 1.246 356 G CA 0.126 45.246 45.100 0.032 0.000 0.946 356 G HN 0.725 nan 8.290 nan 0.000 0.474 357 F N 0.397 120.382 119.950 0.058 0.000 2.407 357 F HA 0.162 4.691 4.527 0.004 0.000 0.299 357 F C 1.574 177.382 175.800 0.013 0.000 1.097 357 F CA -0.338 57.681 58.000 0.033 0.000 1.422 357 F CB -0.184 38.831 39.000 0.026 0.000 1.067 357 F HN 0.458 nan 8.300 nan 0.000 0.539 358 W N 1.520 122.402 121.300 -0.696 0.000 2.452 358 W HA 0.075 4.737 4.660 0.003 0.000 0.313 358 W C 2.625 178.892 176.519 -0.418 0.000 1.176 358 W CA 1.309 58.254 57.345 -0.666 0.000 1.350 358 W CB -1.119 27.546 29.460 -1.324 0.000 1.148 358 W HN 0.113 nan 8.180 nan 0.000 0.498 359 E N 0.335 120.315 120.200 -0.366 0.000 2.130 359 E HA -0.212 4.140 4.350 0.004 0.000 0.196 359 E C 2.012 178.677 176.600 0.110 0.000 0.998 359 E CA 2.284 58.669 56.400 -0.025 0.000 0.806 359 E CB -0.387 29.358 29.700 0.075 0.000 0.738 359 E HN 0.005 nan 8.360 nan 0.000 0.459 360 S N 0.517 116.261 115.700 0.073 0.000 2.419 360 S HA -0.127 4.346 4.470 0.004 0.000 0.233 360 S C 1.084 175.726 174.600 0.071 0.000 1.016 360 S CA 1.075 59.324 58.200 0.082 0.000 0.974 360 S CB -0.261 62.987 63.200 0.080 0.000 0.786 360 S HN 0.387 nan 8.310 nan 0.000 0.492 361 D N 1.353 121.802 120.400 0.082 0.000 2.310 361 D HA -0.040 4.603 4.640 0.004 0.000 0.212 361 D C 1.078 177.376 176.300 -0.003 0.000 0.965 361 D CA 0.750 54.757 54.000 0.012 0.000 0.879 361 D CB -0.174 40.607 40.800 -0.030 0.000 0.921 361 D HN 0.328 nan 8.370 nan 0.000 0.510 362 D N -0.220 120.236 120.400 0.092 0.000 2.367 362 D HA 0.051 4.693 4.640 0.004 0.000 0.207 362 D C 1.476 177.804 176.300 0.047 0.000 1.034 362 D CA -0.017 54.031 54.000 0.081 0.000 0.861 362 D CB 0.062 40.986 40.800 0.208 0.000 0.943 362 D HN 0.268 nan 8.370 nan 0.000 0.515 363 N N 1.129 119.862 118.700 0.055 0.000 2.018 363 N HA -0.159 4.583 4.740 0.004 0.000 0.196 363 N C 1.140 176.659 175.510 0.014 0.000 1.043 363 N CA 1.111 54.186 53.050 0.042 0.000 0.856 363 N CB 0.114 38.629 38.487 0.047 0.000 1.042 363 N HN 0.115 nan 8.380 nan 0.000 0.423 364 D N 0.584 120.988 120.400 0.007 0.000 2.144 364 D HA -0.103 4.539 4.640 0.004 0.000 0.199 364 D C 1.491 177.786 176.300 -0.009 0.000 0.984 364 D CA 0.861 54.861 54.000 -0.001 0.000 0.834 364 D CB -0.438 40.360 40.800 -0.004 0.000 0.955 364 D HN 0.271 nan 8.370 nan 0.000 0.465 365 N N 0.719 119.408 118.700 -0.018 0.000 2.043 365 N HA -0.111 4.632 4.740 0.004 0.000 0.193 365 N C 1.958 177.439 175.510 -0.049 0.000 1.037 365 N CA 0.953 53.984 53.050 -0.032 0.000 0.851 365 N CB -0.328 38.129 38.487 -0.050 0.000 1.027 365 N HN 0.240 nan 8.380 nan 0.000 0.422 366 M N 1.056 120.619 119.600 -0.062 0.000 2.086 366 M HA -0.053 4.429 4.480 0.004 0.000 0.261 366 M C 1.808 178.061 176.300 -0.079 0.000 1.067 366 M CA 1.339 56.577 55.300 -0.104 0.000 1.116 366 M CB -1.080 31.454 32.600 -0.109 0.000 1.348 366 M HN 0.213 nan 8.290 nan 0.000 0.407 367 E N 0.392 120.570 120.200 -0.037 0.000 2.072 367 E HA -0.138 4.215 4.350 0.004 0.000 0.191 367 E C 2.098 178.695 176.600 -0.005 0.000 0.985 367 E CA 1.924 58.313 56.400 -0.018 0.000 0.801 367 E CB -0.238 29.462 29.700 0.000 0.000 0.750 367 E HN 0.644 nan 8.360 nan 0.000 0.452 368 T N -1.004 113.552 114.554 0.004 0.000 2.985 368 T HA 0.111 4.464 4.350 0.004 0.000 0.266 368 T C 2.067 176.801 174.700 0.057 0.000 1.076 368 T CA 0.751 62.864 62.100 0.022 0.000 1.135 368 T CB 0.027 68.908 68.868 0.022 0.000 0.890 368 T HN 0.123 nan 8.240 nan 0.000 0.480 369 A N 1.599 124.454 122.820 0.058 0.000 1.930 369 A HA 0.045 4.368 4.320 0.004 0.000 0.217 369 A C 2.673 180.401 177.584 0.240 0.000 1.175 369 A CA 1.771 53.903 52.037 0.157 0.000 0.627 369 A CB -0.965 18.064 19.000 0.049 0.000 0.815 369 A HN 0.543 nan 8.150 nan 0.000 0.443 370 S N -0.211 115.522 115.700 0.057 0.000 2.345 370 S HA -0.178 4.294 4.470 0.004 0.000 0.220 370 S C 2.084 176.720 174.600 0.060 0.000 1.031 370 S CA 1.513 59.745 58.200 0.054 0.000 0.996 370 S CB -0.361 62.810 63.200 -0.048 0.000 0.882 370 S HN 0.711 nan 8.310 nan 0.000 0.445 371 Q N 1.095 120.908 119.800 0.022 0.000 2.226 371 Q HA -0.007 4.335 4.340 0.004 0.000 0.204 371 Q C 1.469 177.443 176.000 -0.043 0.000 0.975 371 Q CA 0.855 56.656 55.803 -0.004 0.000 0.866 371 Q CB -0.214 28.523 28.738 -0.001 0.000 0.915 371 Q HN 0.378 nan 8.270 nan 0.000 0.440 372 N N 0.033 118.698 118.700 -0.059 0.000 2.459 372 N HA -0.067 4.675 4.740 0.004 0.000 0.181 372 N C 1.604 176.804 175.510 -0.516 0.000 1.046 372 N CA 1.046 53.986 53.050 -0.184 0.000 0.904 372 N CB -0.256 38.193 38.487 -0.063 0.000 0.964 372 N HN 0.325 nan 8.380 nan 0.000 0.444 373 G N 0.478 108.984 108.800 -0.489 0.000 2.509 373 G HA2 -0.180 3.782 3.960 0.004 0.000 0.218 373 G HA3 -0.180 3.782 3.960 0.004 0.000 0.218 373 G C 1.544 176.335 174.900 -0.182 0.000 1.124 373 G CA 0.405 45.253 45.100 -0.421 0.000 0.776 373 G HN 0.307 nan 8.290 nan 0.000 0.547 374 K N 0.009 120.341 120.400 -0.114 0.000 2.361 374 K HA 0.093 4.416 4.320 0.004 0.000 0.196 374 K C 0.566 177.138 176.600 -0.045 0.000 1.039 374 K CA 0.116 56.374 56.287 -0.049 0.000 1.001 374 K CB 0.229 32.719 32.500 -0.016 0.000 0.795 374 K HN 0.180 nan 8.250 nan 0.000 0.495 375 K N 0.808 121.162 120.400 -0.076 0.000 2.368 375 K HA -0.037 4.285 4.320 0.004 0.000 0.282 375 K C 0.343 176.945 176.600 0.003 0.000 1.035 375 K CA -0.140 56.136 56.287 -0.019 0.000 0.973 375 K CB 0.433 32.915 32.500 -0.029 0.000 0.957 375 K HN -0.034 nan 8.250 nan 0.000 0.474 376 Y N 2.760 123.036 120.300 -0.040 0.000 2.062 376 Y HA -0.360 4.192 4.550 0.004 0.000 0.276 376 Y C 1.922 177.805 175.900 -0.028 0.000 1.189 376 Y CA 1.953 60.035 58.100 -0.029 0.000 1.130 376 Y CB 0.212 38.660 38.460 -0.019 0.000 0.959 376 Y HN 0.585 nan 8.280 nan 0.000 0.499 377 Q N -0.980 118.864 119.800 0.074 0.000 2.435 377 Q HA -0.035 4.307 4.340 0.004 0.000 0.207 377 Q C 2.029 177.995 176.000 -0.056 0.000 0.956 377 Q CA 1.176 56.988 55.803 0.014 0.000 0.917 377 Q CB 0.146 28.935 28.738 0.085 0.000 0.997 377 Q HN 0.413 nan 8.270 nan 0.000 0.497 378 S N -0.316 115.338 115.700 -0.076 0.000 2.511 378 S HA 0.128 4.600 4.470 0.004 0.000 0.214 378 S C 1.599 176.135 174.600 -0.107 0.000 0.997 378 S CA -0.273 57.885 58.200 -0.070 0.000 0.908 378 S CB 0.409 63.523 63.200 -0.143 0.000 0.803 378 S HN 0.283 nan 8.310 nan 0.000 0.504 379 R N 1.687 122.092 120.500 -0.159 0.000 2.096 379 R HA -0.135 4.207 4.340 0.004 0.000 0.240 379 R C 1.385 177.638 176.300 -0.079 0.000 1.139 379 R CA 1.830 57.852 56.100 -0.131 0.000 0.952 379 R CB -0.249 29.953 30.300 -0.163 0.000 0.854 379 R HN 0.216 nan 8.270 nan 0.000 0.436 380 D N 0.060 120.397 120.400 -0.106 0.000 2.328 380 D HA 0.073 4.715 4.640 0.004 0.000 0.221 380 D C -0.467 175.805 176.300 -0.047 0.000 1.072 380 D CA 0.021 53.973 54.000 -0.079 0.000 0.850 380 D CB 0.330 41.065 40.800 -0.108 0.000 0.922 380 D HN -0.008 nan 8.370 nan 0.000 0.516 381 S N 0.129 115.820 115.700 -0.016 0.000 2.614 381 S HA 0.182 4.655 4.470 0.004 0.000 0.265 381 S C -0.314 174.274 174.600 -0.020 0.000 1.303 381 S CA -0.523 57.677 58.200 -0.000 0.000 1.000 381 S CB 0.834 64.063 63.200 0.048 0.000 0.935 381 S HN 0.150 nan 8.310 nan 0.000 0.551 382 D N 1.832 122.201 120.400 -0.052 0.000 2.280 382 D HA 0.328 4.970 4.640 0.004 0.000 0.236 382 D C -0.489 175.728 176.300 -0.138 0.000 1.082 382 D CA -0.231 53.712 54.000 -0.094 0.000 0.834 382 D CB 1.014 41.763 40.800 -0.085 0.000 1.100 382 D HN 0.286 nan 8.370 nan 0.000 0.486 383 L N 2.342 123.444 121.223 -0.201 0.000 2.305 383 L HA 0.342 4.685 4.340 0.004 0.000 0.281 383 L C 0.278 177.031 176.870 -0.196 0.000 1.085 383 L CA -0.603 54.092 54.840 -0.241 0.000 0.813 383 L CB 0.754 42.624 42.059 -0.316 0.000 1.157 383 L HN 0.149 nan 8.230 nan 0.000 0.436 384 L N 3.199 124.319 121.223 -0.171 0.000 2.289 384 L HA 0.361 4.703 4.340 0.004 0.000 0.285 384 L C 0.262 177.017 176.870 -0.191 0.000 1.049 384 L CA -0.163 54.584 54.840 -0.155 0.000 0.804 384 L CB 1.606 43.594 42.059 -0.118 0.000 1.195 384 L HN 0.725 nan 8.230 nan 0.000 0.428 385 S N -0.087 115.507 115.700 -0.176 0.000 2.300 385 S HA 0.147 4.619 4.470 0.004 0.000 0.172 385 S C 0.139 174.663 174.600 -0.127 0.000 1.484 385 S CA -0.811 57.262 58.200 -0.213 0.000 1.265 385 S CB -0.140 62.967 63.200 -0.155 0.000 1.313 385 S HN 0.757 nan 8.310 nan 0.000 0.387 386 N N 0.796 119.432 118.700 -0.108 0.000 2.184 386 N HA 0.108 4.850 4.740 0.004 0.000 0.206 386 N C 0.135 175.659 175.510 0.023 0.000 1.151 386 N CA -0.447 52.573 53.050 -0.051 0.000 0.878 386 N CB -0.178 38.269 38.487 -0.066 0.000 1.014 386 N HN 0.504 nan 8.380 nan 0.000 0.512 387 L N 1.669 122.875 121.223 -0.028 0.000 2.513 387 L HA 0.355 4.697 4.340 0.004 0.000 0.272 387 L C 1.297 178.179 176.870 0.021 0.000 1.187 387 L CA 1.529 56.348 54.840 -0.034 0.000 0.895 387 L CB -0.385 41.605 42.059 -0.116 0.000 1.147 387 L HN 0.561 nan 8.230 nan 0.000 0.483 388 G N 3.640 112.458 108.800 0.030 0.000 2.199 388 G HA2 -0.338 3.624 3.960 0.004 0.000 0.254 388 G HA3 -0.338 3.624 3.960 0.004 0.000 0.254 388 G C 0.302 175.255 174.900 0.087 0.000 0.982 388 G CA 0.188 45.312 45.100 0.040 0.000 0.632 388 G HN 0.744 nan 8.290 nan 0.000 0.529 389 F N 1.713 121.656 119.950 -0.012 0.000 2.595 389 F HA 0.405 4.934 4.527 0.004 0.000 0.359 389 F C 1.610 177.408 175.800 -0.004 0.000 1.147 389 F CA 1.701 59.701 58.000 -0.001 0.000 1.341 389 F CB 0.798 39.796 39.000 -0.003 0.000 1.104 389 F HN 1.203 nan 8.300 nan 0.000 0.603 390 G N 3.715 111.927 108.800 -0.981 0.000 2.217 390 G HA2 -0.256 3.706 3.960 0.004 0.000 0.246 390 G HA3 -0.256 3.706 3.960 0.004 0.000 0.246 390 G C 0.685 175.400 174.900 -0.308 0.000 0.990 390 G CA 0.334 45.038 45.100 -0.661 0.000 0.627 390 G HN 0.600 nan 8.290 nan 0.000 0.522 391 E N 0.679 120.760 120.200 -0.199 0.000 2.562 391 E HA 0.128 4.481 4.350 0.004 0.000 0.214 391 E C -0.202 176.361 176.600 -0.061 0.000 0.979 391 E CA -0.205 56.136 56.400 -0.098 0.000 1.002 391 E CB 0.627 30.296 29.700 -0.051 0.000 1.048 391 E HN 0.525 nan 8.360 nan 0.000 0.488 392 D N 1.711 122.070 120.400 -0.068 0.000 2.341 392 D HA 0.170 4.812 4.640 0.004 0.000 0.245 392 D C 0.522 176.820 176.300 -0.002 0.000 1.106 392 D CA -0.021 53.977 54.000 -0.003 0.000 0.905 392 D CB 2.049 42.877 40.800 0.046 0.000 1.202 392 D HN -0.132 nan 8.370 nan 0.000 0.426 393 V N -0.530 119.403 119.914 0.033 0.000 3.113 393 V HA 0.672 4.794 4.120 0.004 0.000 0.316 393 V C -1.243 174.908 176.094 0.094 0.000 1.125 393 V CA -0.872 61.452 62.300 0.040 0.000 1.026 393 V CB 1.992 33.826 31.823 0.019 0.000 1.080 393 V HN 0.458 nan 8.190 nan 0.000 0.444 394 Y N 0.330 120.579 120.300 -0.085 0.000 2.477 394 Y HA 0.703 5.255 4.550 0.004 0.000 0.347 394 Y C 0.749 176.555 175.900 -0.157 0.000 0.981 394 Y CA 0.040 58.047 58.100 -0.155 0.000 1.033 394 Y CB 2.027 40.312 38.460 -0.292 0.000 1.245 394 Y HN 1.605 nan 8.280 nan 0.000 0.455 395 G N 3.314 111.476 108.800 -1.064 0.000 2.136 395 G HA2 -0.306 3.657 3.960 0.004 0.000 0.242 395 G HA3 -0.306 3.657 3.960 0.004 0.000 0.242 395 G C -0.120 174.574 174.900 -0.342 0.000 0.989 395 G CA 0.184 44.859 45.100 -0.707 0.000 0.682 395 G HN 0.858 nan 8.290 nan 0.000 0.522 396 D N -0.442 119.809 120.400 -0.248 0.000 2.406 396 D HA 0.518 5.160 4.640 0.004 0.000 0.234 396 D C 1.703 177.907 176.300 -0.160 0.000 1.196 396 D CA 1.016 54.943 54.000 -0.122 0.000 0.881 396 D CB 0.427 41.220 40.800 -0.012 0.000 1.205 396 D HN 0.505 nan 8.370 nan 0.000 0.453 397 A N 1.937 124.687 122.820 -0.117 0.000 1.970 397 A HA -0.005 4.317 4.320 0.004 0.000 0.216 397 A C 1.899 179.364 177.584 -0.198 0.000 1.170 397 A CA 1.020 52.975 52.037 -0.136 0.000 0.645 397 A CB -0.069 18.879 19.000 -0.087 0.000 0.816 397 A HN 0.425 nan 8.150 nan 0.000 0.447 398 V N -2.248 117.523 119.914 -0.239 0.000 2.690 398 V HA 0.091 4.213 4.120 0.004 0.000 0.240 398 V C 0.133 175.787 176.094 -0.734 0.000 1.078 398 V CA 0.519 62.533 62.300 -0.477 0.000 1.102 398 V CB -0.421 31.048 31.823 -0.590 0.000 0.800 398 V HN 0.500 nan 8.190 nan 0.000 0.479 399 Y N 2.417 122.572 120.300 -0.242 0.000 2.334 399 Y HA 0.544 5.097 4.550 0.004 0.000 0.336 399 Y C -2.385 173.327 175.900 -0.314 0.000 0.960 399 Y CA -3.334 54.558 58.100 -0.347 0.000 1.164 399 Y CB 0.778 39.267 38.460 0.048 0.000 1.155 399 Y HN 0.139 nan 8.280 nan 0.000 0.478 400 P HA 0.533 nan 4.420 nan 0.000 0.281 400 P C 0.294 177.660 177.300 0.110 0.000 1.249 400 P CA 0.144 63.096 63.100 -0.246 0.000 0.810 400 P CB 2.043 33.506 31.700 -0.396 0.000 1.008 401 G N 0.039 108.906 108.800 0.113 0.000 2.466 401 G HA2 -0.100 3.863 3.960 0.004 0.000 0.316 401 G HA3 -0.100 3.863 3.960 0.004 0.000 0.316 401 G C -1.301 173.819 174.900 0.368 0.000 1.270 401 G CA -0.629 44.687 45.100 0.361 0.000 0.982 401 G HN 0.449 nan 8.290 nan 0.000 0.506 402 V N 0.555 120.722 119.914 0.423 0.000 2.408 402 V HA 0.503 4.625 4.120 0.004 0.000 0.267 402 V C 0.579 176.788 176.094 0.192 0.000 1.047 402 V CA -0.300 62.172 62.300 0.287 0.000 0.937 402 V CB 0.866 32.848 31.823 0.264 0.000 0.999 402 V HN 0.809 nan 8.190 nan 0.000 0.472 403 V N 4.232 124.228 119.914 0.138 0.000 2.628 403 V HA 0.800 4.922 4.120 0.004 0.000 0.306 403 V C 0.550 176.683 176.094 0.065 0.000 1.045 403 V CA -0.404 61.953 62.300 0.095 0.000 0.905 403 V CB 2.124 34.016 31.823 0.114 0.000 0.997 403 V HN 0.885 nan 8.190 nan 0.000 0.436 404 G N 2.198 111.023 108.800 0.042 0.000 2.470 404 G HA2 0.521 4.484 3.960 0.004 0.000 0.320 404 G HA3 0.521 4.484 3.960 0.004 0.000 0.320 404 G C -0.392 174.514 174.900 0.011 0.000 1.245 404 G CA -0.592 44.527 45.100 0.031 0.000 0.935 404 G HN 0.629 nan 8.290 nan 0.000 0.476 405 K N 1.679 122.088 120.400 0.014 0.000 2.765 405 K HA 0.341 4.663 4.320 0.004 0.000 0.246 405 K C -0.212 176.407 176.600 0.032 0.000 1.254 405 K CA -0.136 56.161 56.287 0.017 0.000 1.219 405 K CB 0.223 32.743 32.500 0.033 0.000 1.747 405 K HN 0.641 nan 8.250 nan 0.000 0.372 406 S N -2.341 113.372 115.700 0.023 0.000 2.586 406 S HA 0.336 4.809 4.470 0.004 0.000 0.277 406 S C 0.402 175.014 174.600 0.019 0.000 1.131 406 S CA -0.697 57.523 58.200 0.034 0.000 0.848 406 S CB 1.349 64.561 63.200 0.021 0.000 1.091 406 S HN 0.134 nan 8.310 nan 0.000 0.453 407 A N 1.261 124.101 122.820 0.034 0.000 1.930 407 A HA 0.338 4.660 4.320 0.004 0.000 0.217 407 A C 0.771 178.376 177.584 0.034 0.000 1.175 407 A CA 0.853 52.907 52.037 0.029 0.000 0.627 407 A CB -0.602 18.438 19.000 0.066 0.000 0.815 407 A HN 0.798 nan 8.150 nan 0.000 0.443 408 I N -0.879 119.704 120.570 0.021 0.000 2.378 408 I HA 0.602 4.775 4.170 0.004 0.000 0.291 408 I C 0.488 176.580 176.117 -0.043 0.000 0.992 408 I CA -0.086 61.216 61.300 0.004 0.000 1.154 408 I CB 1.800 39.787 38.000 -0.022 0.000 1.315 408 I HN 0.299 nan 8.210 nan 0.000 0.448 409 G N 4.115 112.911 108.800 -0.006 0.000 2.340 409 G HA2 0.325 4.288 3.960 0.004 0.000 0.299 409 G HA3 0.325 4.288 3.960 0.004 0.000 0.299 409 G C -0.794 174.147 174.900 0.068 0.000 1.291 409 G CA -0.397 44.699 45.100 -0.008 0.000 0.841 409 G HN 0.527 nan 8.290 nan 0.000 0.500 410 E N -0.835 119.413 120.200 0.080 0.000 2.846 410 E HA 0.184 4.536 4.350 0.004 0.000 0.211 410 E C 1.451 178.186 176.600 0.225 0.000 0.975 410 E CA 0.165 56.646 56.400 0.135 0.000 1.211 410 E CB 0.903 30.532 29.700 -0.119 0.000 1.052 410 E HN 0.360 nan 8.360 nan 0.000 0.487 411 T N 0.041 114.708 114.554 0.188 0.000 2.665 411 T HA -0.179 4.173 4.350 0.004 0.000 0.268 411 T C 1.891 176.727 174.700 0.227 0.000 1.035 411 T CA 1.785 64.002 62.100 0.195 0.000 1.151 411 T CB -0.089 68.863 68.868 0.139 0.000 0.862 411 T HN 0.053 nan 8.240 nan 0.000 0.438 412 S N -0.010 115.821 115.700 0.217 0.000 2.453 412 S HA 0.011 4.483 4.470 0.004 0.000 0.231 412 S C 1.642 176.380 174.600 0.229 0.000 1.005 412 S CA 0.477 58.788 58.200 0.185 0.000 0.949 412 S CB -0.354 62.905 63.200 0.097 0.000 0.774 412 S HN 0.507 nan 8.310 nan 0.000 0.510 413 Y N 1.973 122.361 120.300 0.146 0.000 2.163 413 Y HA -0.004 4.548 4.550 0.003 0.000 0.288 413 Y C 2.552 178.640 175.900 0.313 0.000 1.136 413 Y CA 1.000 59.224 58.100 0.207 0.000 1.147 413 Y CB -0.245 38.336 38.460 0.201 0.000 0.987 413 Y HN 0.108 nan 8.280 nan 0.000 0.509 414 R N -0.666 120.086 120.500 0.420 0.000 2.096 414 R HA -0.119 4.224 4.340 0.004 0.000 0.235 414 R C 2.542 179.017 176.300 0.293 0.000 1.127 414 R CA 1.169 57.461 56.100 0.319 0.000 0.968 414 R CB -0.871 29.565 30.300 0.226 0.000 0.861 414 R HN 0.437 nan 8.270 nan 0.000 0.440 415 G N 0.458 109.421 108.800 0.271 0.000 2.402 415 G HA2 -0.280 3.682 3.960 0.004 0.000 0.216 415 G HA3 -0.280 3.682 3.960 0.004 0.000 0.216 415 G C 1.223 176.222 174.900 0.165 0.000 1.162 415 G CA 0.208 45.435 45.100 0.213 0.000 0.777 415 G HN 0.247 nan 8.290 nan 0.000 0.539 416 F N 0.543 120.531 119.950 0.065 0.000 2.069 416 F HA -0.090 4.440 4.527 0.004 0.000 0.298 416 F C 2.371 178.180 175.800 0.015 0.000 1.113 416 F CA 1.402 59.410 58.000 0.014 0.000 1.214 416 F CB -0.143 38.782 39.000 -0.126 0.000 0.978 416 F HN 0.162 nan 8.300 nan 0.000 0.474 417 Y N 0.046 120.612 120.300 0.444 0.000 2.457 417 Y HA 0.003 4.555 4.550 0.004 0.000 0.292 417 Y C 2.598 178.640 175.900 0.236 0.000 1.125 417 Y CA 1.056 59.363 58.100 0.345 0.000 1.254 417 Y CB -0.654 37.980 38.460 0.291 0.000 1.012 417 Y HN 0.035 nan 8.280 nan 0.000 0.555 418 R N 0.373 121.027 120.500 0.257 0.000 2.073 418 R HA -0.170 4.172 4.340 0.004 0.000 0.234 418 R C 2.312 178.629 176.300 0.029 0.000 1.134 418 R CA 1.345 57.519 56.100 0.124 0.000 0.952 418 R CB -0.388 29.963 30.300 0.086 0.000 0.850 418 R HN 0.301 nan 8.270 nan 0.000 0.433 419 A N 0.133 122.918 122.820 -0.058 0.000 1.902 419 A HA -0.224 4.098 4.320 0.004 0.000 0.217 419 A C 2.025 179.612 177.584 0.005 0.000 1.181 419 A CA 1.357 53.304 52.037 -0.151 0.000 0.623 419 A CB -0.904 17.783 19.000 -0.522 0.000 0.818 419 A HN 0.622 nan 8.150 nan 0.000 0.443 420 Y N 0.454 120.742 120.300 -0.020 0.000 2.128 420 Y HA -0.304 4.248 4.550 0.004 0.000 0.284 420 Y C 2.555 178.586 175.900 0.218 0.000 1.154 420 Y CA 2.625 60.869 58.100 0.240 0.000 1.149 420 Y CB -0.405 38.188 38.460 0.222 0.000 0.976 420 Y HN 0.408 nan 8.280 nan 0.000 0.505 421 Q N 0.541 120.470 119.800 0.214 0.000 2.167 421 Q HA -0.100 4.242 4.340 0.004 0.000 0.202 421 Q C 2.189 178.178 176.000 -0.018 0.000 0.970 421 Q CA 1.827 57.678 55.803 0.079 0.000 0.855 421 Q CB -0.595 28.237 28.738 0.156 0.000 0.911 421 Q HN 0.544 nan 8.270 nan 0.000 0.438 422 A N -0.418 122.363 122.820 -0.065 0.000 1.929 422 A HA -0.169 4.154 4.320 0.004 0.000 0.216 422 A C 1.862 179.416 177.584 -0.052 0.000 1.176 422 A CA 1.398 53.336 52.037 -0.166 0.000 0.628 422 A CB -0.790 17.917 19.000 -0.488 0.000 0.816 422 A HN 0.509 nan 8.150 nan 0.000 0.444 423 H N -0.760 118.375 119.070 0.108 0.000 2.326 423 H HA -0.066 4.492 4.556 0.004 0.000 0.301 423 H C 2.325 177.565 175.328 -0.147 0.000 1.081 423 H CA 1.745 57.772 56.048 -0.036 0.000 1.334 423 H CB -0.571 29.087 29.762 -0.173 0.000 1.385 423 H HN 0.248 nan 8.280 nan 0.000 0.504 424 V N 1.310 121.169 119.914 -0.091 0.000 2.469 424 V HA -0.185 3.938 4.120 0.004 0.000 0.251 424 V C 2.073 178.252 176.094 0.140 0.000 1.064 424 V CA 2.060 64.306 62.300 -0.088 0.000 1.066 424 V CB -0.467 31.203 31.823 -0.256 0.000 0.667 424 V HN 0.493 nan 8.190 nan 0.000 0.461 425 S N -1.895 113.853 115.700 0.081 0.000 2.582 425 S HA 0.258 4.730 4.470 0.004 0.000 0.234 425 S C 0.427 175.075 174.600 0.080 0.000 0.961 425 S CA -0.352 57.915 58.200 0.112 0.000 0.953 425 S CB 0.282 63.527 63.200 0.075 0.000 0.800 425 S HN 0.357 nan 8.310 nan 0.000 0.471 426 S N 0.409 116.147 115.700 0.062 0.000 2.566 426 S HA 0.534 5.006 4.470 0.004 0.000 0.298 426 S C 0.407 175.024 174.600 0.030 0.000 1.083 426 S CA -0.791 57.439 58.200 0.051 0.000 0.978 426 S CB 2.009 65.242 63.200 0.056 0.000 1.073 426 S HN 0.261 nan 8.310 nan 0.000 0.491 427 S N 1.552 117.271 115.700 0.033 0.000 2.517 427 S HA 0.166 4.638 4.470 0.004 0.000 0.214 427 S C 0.320 174.911 174.600 -0.015 0.000 0.991 427 S CA -0.012 58.196 58.200 0.013 0.000 0.906 427 S CB -0.260 62.959 63.200 0.031 0.000 0.789 427 S HN 0.852 nan 8.310 nan 0.000 0.513 428 N N -1.856 116.845 118.700 0.000 0.000 3.179 428 N HA 0.197 4.939 4.740 0.004 0.000 0.250 428 N C -0.468 175.079 175.510 0.063 0.000 1.507 428 N CA -0.927 52.127 53.050 0.008 0.000 0.883 428 N CB -0.310 38.220 38.487 0.071 0.000 1.435 428 N HN -0.000 nan 8.380 nan 0.000 0.532 429 W N -0.377 120.986 121.300 0.104 0.000 2.392 429 W HA 0.107 4.770 4.660 0.004 0.000 0.279 429 W C 2.192 178.833 176.519 0.203 0.000 1.225 429 W CA 1.692 59.131 57.345 0.157 0.000 1.233 429 W CB -0.079 29.432 29.460 0.085 0.000 1.122 429 W HN 0.788 nan 8.180 nan 0.000 0.561 430 A N 0.192 123.226 122.820 0.357 0.000 1.898 430 A HA -0.212 4.110 4.320 0.004 0.000 0.216 430 A C 1.737 179.463 177.584 0.237 0.000 1.181 430 A CA 1.691 53.885 52.037 0.261 0.000 0.620 430 A CB -0.665 18.432 19.000 0.162 0.000 0.819 430 A HN 0.348 nan 8.150 nan 0.000 0.442 431 E N -1.455 118.861 120.200 0.192 0.000 2.150 431 E HA -0.135 4.218 4.350 0.004 0.000 0.193 431 E C 1.705 178.402 176.600 0.161 0.000 0.985 431 E CA 1.000 57.497 56.400 0.161 0.000 0.814 431 E CB -0.234 29.530 29.700 0.106 0.000 0.752 431 E HN 0.723 nan 8.360 nan 0.000 0.466 432 F N 2.427 122.392 119.950 0.025 0.000 2.134 432 F HA -0.189 4.340 4.527 0.004 0.000 0.299 432 F C 2.140 177.951 175.800 0.018 0.000 1.097 432 F CA 1.340 59.293 58.000 -0.078 0.000 1.264 432 F CB 0.183 39.064 39.000 -0.199 0.000 1.001 432 F HN -0.133 nan 8.300 nan 0.000 0.479 433 E N -0.620 119.790 120.200 0.351 0.000 2.106 433 E HA -0.252 4.100 4.350 0.004 0.000 0.192 433 E C 2.239 178.879 176.600 0.068 0.000 0.984 433 E CA 1.308 57.848 56.400 0.234 0.000 0.806 433 E CB -0.906 28.994 29.700 0.333 0.000 0.750 433 E HN 0.642 nan 8.360 nan 0.000 0.458 434 H N 0.050 119.124 119.070 0.006 0.000 2.423 434 H HA 0.042 4.600 4.556 0.004 0.000 0.297 434 H C 1.547 176.813 175.328 -0.103 0.000 1.075 434 H CA 1.206 57.236 56.048 -0.030 0.000 1.342 434 H CB 0.368 30.129 29.762 -0.002 0.000 1.395 434 H HN 0.099 nan 8.280 nan 0.000 0.530 435 A N -0.208 122.483 122.820 -0.216 0.000 2.208 435 A HA 0.041 4.363 4.320 0.004 0.000 0.209 435 A C 1.775 179.111 177.584 -0.413 0.000 1.161 435 A CA 0.687 52.526 52.037 -0.330 0.000 0.782 435 A CB 0.083 18.920 19.000 -0.272 0.000 0.816 435 A HN 0.311 nan 8.150 nan 0.000 0.477 436 S N -0.218 115.205 115.700 -0.460 0.000 2.602 436 S HA 0.046 4.519 4.470 0.004 0.000 0.240 436 S C 1.570 176.074 174.600 -0.160 0.000 0.992 436 S CA 0.383 58.327 58.200 -0.426 0.000 0.971 436 S CB 0.202 62.914 63.200 -0.813 0.000 0.855 436 S HN 0.771 nan 8.310 nan 0.000 0.481 437 S N 1.552 117.152 115.700 -0.167 0.000 2.453 437 S HA -0.088 4.385 4.470 0.004 0.000 0.231 437 S C 1.420 175.935 174.600 -0.141 0.000 1.005 437 S CA 1.112 59.258 58.200 -0.090 0.000 0.949 437 S CB -0.691 62.451 63.200 -0.097 0.000 0.774 437 S HN 0.532 nan 8.310 nan 0.000 0.510 438 T N -1.180 113.246 114.554 -0.214 0.000 3.313 438 T HA 0.276 4.628 4.350 0.004 0.000 0.263 438 T C 1.153 175.608 174.700 -0.408 0.000 0.983 438 T CA -0.644 61.237 62.100 -0.365 0.000 0.963 438 T CB -0.703 67.992 68.868 -0.288 0.000 1.141 438 T HN 0.668 nan 8.240 nan 0.000 0.526 439 W N 2.612 123.661 121.300 -0.418 0.000 2.358 439 W HA -0.215 4.447 4.660 0.004 0.000 0.303 439 W C 1.301 177.638 176.519 -0.303 0.000 1.208 439 W CA 1.650 58.798 57.345 -0.328 0.000 1.274 439 W CB -1.381 27.903 29.460 -0.293 0.000 1.138 439 W HN 0.708 nan 8.180 nan 0.000 0.515 440 H N -0.556 117.642 119.070 -1.453 0.000 2.470 440 H HA 0.145 4.703 4.556 0.004 0.000 0.289 440 H C 1.911 176.829 175.328 -0.683 0.000 1.033 440 H CA 1.806 57.001 56.048 -1.422 0.000 1.331 440 H CB -1.058 27.255 29.762 -2.415 0.000 1.414 440 H HN -0.107 nan 8.280 nan 0.000 0.545 441 T N 0.535 114.660 114.554 -0.715 0.000 2.737 441 T HA -0.187 4.165 4.350 0.004 0.000 0.265 441 T C 1.781 176.365 174.700 -0.194 0.000 1.038 441 T CA 1.565 63.454 62.100 -0.353 0.000 1.144 441 T CB -0.155 68.475 68.868 -0.395 0.000 0.866 441 T HN 0.661 nan 8.240 nan 0.000 0.434 442 E N 0.717 120.800 120.200 -0.195 0.000 2.118 442 E HA -0.114 4.239 4.350 0.004 0.000 0.195 442 E C 1.963 178.590 176.600 0.045 0.000 0.992 442 E CA 0.978 57.342 56.400 -0.060 0.000 0.804 442 E CB -0.242 29.418 29.700 -0.067 0.000 0.741 442 E HN 0.453 nan 8.360 nan 0.000 0.458 443 L N 0.410 121.654 121.223 0.035 0.000 2.313 443 L HA -0.007 4.335 4.340 0.004 0.000 0.214 443 L C 2.247 179.221 176.870 0.172 0.000 1.119 443 L CA 1.345 56.282 54.840 0.161 0.000 0.809 443 L CB -0.080 42.070 42.059 0.151 0.000 0.933 443 L HN 0.303 nan 8.230 nan 0.000 0.449 444 T N -5.011 109.561 114.554 0.030 0.000 3.054 444 T HA 0.111 4.463 4.350 0.004 0.000 0.255 444 T C 0.955 175.590 174.700 -0.108 0.000 1.035 444 T CA -0.494 61.579 62.100 -0.044 0.000 0.941 444 T CB 0.246 69.095 68.868 -0.032 0.000 1.026 444 T HN -0.021 nan 8.240 nan 0.000 0.533 445 K N 0.000 120.387 120.400 -0.021 0.000 2.780 445 K HA 0.000 4.322 4.320 0.004 0.000 0.191 445 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 445 K CB 0.000 32.612 32.500 0.187 0.000 1.064 445 K HN 0.000 nan 8.250 nan 0.000 0.543