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 1xlm_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYEQELVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.147 176.094 0.088 0.000 1.182 2 V CA 0.000 62.350 62.300 0.084 0.000 1.235 2 V CB 0.000 31.886 31.823 0.104 0.000 1.184 3 Q N 4.609 124.465 119.800 0.093 0.000 2.339 3 Q HA 0.602 4.933 4.340 -0.015 0.000 0.268 3 Q C -2.716 173.362 176.000 0.130 0.000 1.027 3 Q CA -1.544 54.316 55.803 0.095 0.000 0.759 3 Q CB 2.676 31.455 28.738 0.069 0.000 1.244 3 Q HN 0.803 nan 8.270 nan 0.000 0.464 4 P HA 0.227 nan 4.420 nan 0.000 0.272 4 P C -0.779 176.629 177.300 0.181 0.000 1.223 4 P CA 0.037 63.297 63.100 0.268 0.000 0.784 4 P CB 0.777 32.720 31.700 0.406 0.000 0.923 5 T N -2.639 111.991 114.554 0.127 0.000 2.896 5 T HA 0.425 4.766 4.350 -0.015 0.000 0.297 5 T C -2.214 172.494 174.700 0.015 0.000 1.108 5 T CA -1.959 60.179 62.100 0.063 0.000 1.004 5 T CB 1.709 70.584 68.868 0.010 0.000 1.159 5 T HN 0.115 nan 8.240 nan 0.000 0.499 6 P HA -0.107 nan 4.420 nan 0.000 0.223 6 P C 1.516 178.704 177.300 -0.187 0.000 1.144 6 P CA 1.157 64.323 63.100 0.112 0.000 0.783 6 P CB -0.323 31.508 31.700 0.219 0.000 0.771 7 A N 0.928 123.578 122.820 -0.284 0.000 1.940 7 A HA -0.196 4.115 4.320 -0.015 0.000 0.219 7 A C 1.960 179.000 177.584 -0.907 0.000 1.176 7 A CA 1.863 53.582 52.037 -0.529 0.000 0.631 7 A CB -1.136 17.698 19.000 -0.277 0.000 0.814 7 A HN 0.107 nan 8.150 nan 0.000 0.446 8 D N -1.138 118.848 120.400 -0.691 0.000 2.264 8 D HA -0.073 4.558 4.640 -0.015 0.000 0.208 8 D C -0.190 175.501 176.300 -1.014 0.000 0.966 8 D CA 1.173 54.642 54.000 -0.885 0.000 0.864 8 D CB -0.439 39.689 40.800 -1.119 0.000 0.933 8 D HN 0.763 nan 8.370 nan 0.000 0.499 9 H N -1.742 116.914 119.070 -0.689 0.000 2.882 9 H HA -0.168 4.379 4.556 -0.014 0.000 0.314 9 H C -0.691 174.429 175.328 -0.347 0.000 1.270 9 H CA -0.345 55.297 56.048 -0.677 0.000 1.165 9 H CB -2.177 27.111 29.762 -0.790 0.000 1.436 9 H HN 0.031 nan 8.280 nan 0.000 0.431 10 F N 1.224 121.221 119.950 0.078 0.000 2.410 10 F HA 0.415 4.933 4.527 -0.015 0.000 0.348 10 F C 1.199 177.109 175.800 0.183 0.000 1.106 10 F CA -0.072 57.955 58.000 0.045 0.000 1.163 10 F CB 1.203 40.345 39.000 0.236 0.000 1.129 10 F HN 0.175 nan 8.300 nan 0.000 0.516 11 T N 0.080 114.744 114.554 0.184 0.000 2.906 11 T HA 0.816 5.157 4.350 -0.015 0.000 0.295 11 T C -1.101 173.588 174.700 -0.018 0.000 1.061 11 T CA -0.786 61.485 62.100 0.286 0.000 1.000 11 T CB 1.612 70.703 68.868 0.372 0.000 1.103 11 T HN 0.168 nan 8.240 nan 0.000 0.486 12 F N -0.077 120.016 119.950 0.238 0.000 2.576 12 F HA 0.704 5.222 4.527 -0.015 0.000 0.313 12 F C 0.822 176.615 175.800 -0.011 0.000 1.078 12 F CA -0.849 57.183 58.000 0.054 0.000 0.921 12 F CB 2.206 41.279 39.000 0.122 0.000 1.232 12 F HN 1.028 nan 8.300 nan 0.000 0.459 13 G N 1.852 110.501 108.800 -0.250 0.000 2.415 13 G HA2 0.347 4.298 3.960 -0.015 0.000 0.269 13 G HA3 0.347 4.298 3.960 -0.015 0.000 0.269 13 G C 0.735 175.386 174.900 -0.417 0.000 1.209 13 G CA -0.487 44.096 45.100 -0.862 0.000 0.835 13 G HN 0.878 nan 8.290 nan 0.000 0.534 14 L N 1.363 122.659 121.223 0.121 0.000 2.127 14 L HA -0.081 4.250 4.340 -0.015 0.000 0.211 14 L C 2.468 179.505 176.870 0.280 0.000 1.089 14 L CA 1.611 56.633 54.840 0.303 0.000 0.757 14 L CB -0.105 42.231 42.059 0.461 0.000 0.899 14 L HN 0.946 nan 8.230 nan 0.000 0.434 15 W N -0.874 120.599 121.300 0.289 0.000 2.678 15 W HA -0.051 4.599 4.660 -0.015 0.000 0.256 15 W C 2.233 178.846 176.519 0.156 0.000 1.280 15 W CA 0.857 58.348 57.345 0.244 0.000 1.345 15 W CB -1.209 28.431 29.460 0.300 0.000 1.118 15 W HN 0.066 nan 8.180 nan 0.000 0.629 16 T N 0.303 114.562 114.554 -0.492 0.000 2.612 16 T HA -0.258 4.083 4.350 -0.015 0.000 0.259 16 T C 1.865 176.387 174.700 -0.297 0.000 1.065 16 T CA 2.508 64.320 62.100 -0.480 0.000 1.167 16 T CB -1.277 67.277 68.868 -0.523 0.000 0.863 16 T HN 0.331 nan 8.240 nan 0.000 0.407 17 V N 0.191 119.988 119.914 -0.195 0.000 2.759 17 V HA 0.266 4.377 4.120 -0.015 0.000 0.256 17 V C 2.680 178.738 176.094 -0.060 0.000 1.080 17 V CA 1.444 63.632 62.300 -0.188 0.000 1.101 17 V CB -1.694 30.018 31.823 -0.185 0.000 0.698 17 V HN 0.629 nan 8.190 nan 0.000 0.477 18 G N -1.136 107.711 108.800 0.079 0.000 2.848 18 G HA2 -0.139 3.812 3.960 -0.015 0.000 0.208 18 G HA3 -0.139 3.812 3.960 -0.015 0.000 0.208 18 G C 0.324 175.344 174.900 0.201 0.000 1.152 18 G CA -0.255 44.950 45.100 0.174 0.000 0.789 18 G HN 0.666 nan 8.290 nan 0.000 0.531 19 W N 3.212 124.499 121.300 -0.022 0.000 2.381 19 W HA 0.309 4.960 4.660 -0.015 0.000 0.321 19 W C 1.459 177.938 176.519 -0.068 0.000 1.407 19 W CA 0.154 57.488 57.345 -0.018 0.000 1.274 19 W CB 0.827 30.253 29.460 -0.057 0.000 1.310 19 W HN 0.004 nan 8.180 nan 0.000 0.551 20 T N 1.971 116.234 114.554 -0.484 0.000 3.100 20 T HA 0.237 4.578 4.350 -0.015 0.000 0.253 20 T C 1.409 175.559 174.700 -0.916 0.000 1.118 20 T CA 0.588 62.365 62.100 -0.539 0.000 1.058 20 T CB -0.055 68.655 68.868 -0.262 0.000 0.953 20 T HN 1.267 nan 8.240 nan 0.000 0.515 21 G N 1.030 108.676 108.800 -1.923 0.000 2.211 21 G HA2 0.024 3.975 3.960 -0.015 0.000 0.201 21 G HA3 0.024 3.975 3.960 -0.015 0.000 0.201 21 G C 0.315 174.726 174.900 -0.816 0.000 0.997 21 G CA -0.269 43.759 45.100 -1.787 0.000 0.652 21 G HN 1.079 nan 8.290 nan 0.000 0.500 22 A N 1.080 123.605 122.820 -0.492 0.000 2.522 22 A HA 0.531 4.842 4.320 -0.015 0.000 0.256 22 A C 0.577 178.287 177.584 0.209 0.000 1.086 22 A CA 1.248 53.239 52.037 -0.077 0.000 0.763 22 A CB 0.046 19.026 19.000 -0.033 0.000 1.024 22 A HN 0.997 nan 8.150 nan 0.000 0.502 23 D N 1.973 122.483 120.400 0.184 0.000 2.758 23 D HA 0.551 5.182 4.640 -0.015 0.000 0.262 23 D C -2.183 174.174 176.300 0.094 0.000 1.113 23 D CA -1.172 52.968 54.000 0.234 0.000 1.114 23 D CB -0.364 40.610 40.800 0.290 0.000 1.363 23 D HN 0.152 nan 8.370 nan 0.000 0.617 24 P HA 0.036 nan 4.420 nan 0.000 0.217 24 P C 0.536 177.624 177.300 -0.354 0.000 1.150 24 P CA 1.122 64.119 63.100 -0.171 0.000 0.832 24 P CB -0.020 31.563 31.700 -0.194 0.000 0.787 25 F N -1.081 118.858 119.950 -0.017 0.000 2.654 25 F HA 0.493 5.011 4.527 -0.015 0.000 0.303 25 F C 1.315 177.105 175.800 -0.017 0.000 1.099 25 F CA -0.116 57.870 58.000 -0.023 0.000 1.270 25 F CB 0.628 39.605 39.000 -0.038 0.000 1.024 25 F HN -0.089 nan 8.300 nan 0.000 0.548 26 G N -0.301 108.560 108.800 0.102 0.000 2.608 26 G HA2 0.523 4.474 3.960 -0.015 0.000 0.291 26 G HA3 0.523 4.474 3.960 -0.015 0.000 0.291 26 G C -1.284 173.622 174.900 0.009 0.000 1.425 26 G CA -0.526 44.607 45.100 0.055 0.000 0.787 26 G HN -0.021 nan 8.290 nan 0.000 0.484 27 V N -1.751 118.152 119.914 -0.017 0.000 3.336 27 V HA 0.886 4.997 4.120 -0.015 0.000 0.314 27 V C 1.053 177.090 176.094 -0.095 0.000 1.088 27 V CA -0.353 61.920 62.300 -0.045 0.000 1.033 27 V CB 0.929 32.728 31.823 -0.039 0.000 1.181 27 V HN 1.895 nan 8.190 nan 0.000 0.449 28 A N 0.843 123.589 122.820 -0.124 0.000 2.498 28 A HA 0.455 4.766 4.320 -0.015 0.000 0.239 28 A C 1.184 178.658 177.584 -0.183 0.000 1.068 28 A CA 0.512 52.423 52.037 -0.210 0.000 0.766 28 A CB -0.027 18.866 19.000 -0.178 0.000 1.003 28 A HN 1.578 nan 8.150 nan 0.000 0.497 29 T N -0.334 114.069 114.554 -0.250 0.000 3.001 29 T HA 0.269 4.610 4.350 -0.015 0.000 0.251 29 T C 0.740 175.341 174.700 -0.165 0.000 1.040 29 T CA 0.085 62.075 62.100 -0.183 0.000 0.985 29 T CB 0.074 68.829 68.868 -0.189 0.000 1.011 29 T HN 0.645 nan 8.240 nan 0.000 0.509 30 R N 0.754 121.130 120.500 -0.208 0.000 2.854 30 R HA 0.597 4.928 4.340 -0.015 0.000 0.271 30 R C -0.461 175.839 176.300 -0.000 0.000 0.996 30 R CA -1.086 54.935 56.100 -0.132 0.000 0.961 30 R CB 1.235 31.327 30.300 -0.347 0.000 1.182 30 R HN -0.022 nan 8.270 nan 0.000 0.479 31 K N 1.284 121.785 120.400 0.168 0.000 2.149 31 K HA 0.121 4.432 4.320 -0.015 0.000 0.245 31 K C -0.005 176.712 176.600 0.194 0.000 1.024 31 K CA -0.289 56.086 56.287 0.147 0.000 0.899 31 K CB 0.338 32.914 32.500 0.128 0.000 1.038 31 K HN 0.475 nan 8.250 nan 0.000 0.496 32 N N 0.210 118.977 118.700 0.112 0.000 2.508 32 N HA 0.073 4.804 4.740 -0.015 0.000 0.264 32 N C -0.812 174.770 175.510 0.119 0.000 1.216 32 N CA -0.274 52.846 53.050 0.116 0.000 0.943 32 N CB 0.344 38.876 38.487 0.075 0.000 1.113 32 N HN 0.197 nan 8.380 nan 0.000 0.447 33 L N 2.088 123.410 121.223 0.165 0.000 2.275 33 L HA 0.317 4.648 4.340 -0.015 0.000 0.288 33 L C -0.624 176.325 176.870 0.131 0.000 1.046 33 L CA -0.640 54.286 54.840 0.144 0.000 0.805 33 L CB 0.903 43.120 42.059 0.262 0.000 1.193 33 L HN 0.507 nan 8.230 nan 0.000 0.426 34 D N 7.160 127.619 120.400 0.099 0.000 2.371 34 D HA 0.154 4.785 4.640 -0.015 0.000 0.256 34 D C -1.609 174.787 176.300 0.160 0.000 1.193 34 D CA -1.640 52.423 54.000 0.106 0.000 0.881 34 D CB 1.314 42.158 40.800 0.074 0.000 1.143 34 D HN 0.418 nan 8.370 nan 0.000 0.473 35 P HA -0.196 nan 4.420 nan 0.000 0.217 35 P C 1.393 178.873 177.300 0.301 0.000 1.148 35 P CA 0.664 63.909 63.100 0.243 0.000 0.828 35 P CB 0.310 32.111 31.700 0.167 0.000 0.783 36 V N 0.501 120.559 119.914 0.239 0.000 2.453 36 V HA -0.156 3.955 4.120 -0.015 0.000 0.247 36 V C 2.768 179.015 176.094 0.254 0.000 1.048 36 V CA 1.677 64.106 62.300 0.215 0.000 1.049 36 V CB -1.103 30.836 31.823 0.193 0.000 0.672 36 V HN 0.163 nan 8.190 nan 0.000 0.457 37 E N 0.409 120.724 120.200 0.192 0.000 2.047 37 E HA -0.204 4.137 4.350 -0.015 0.000 0.191 37 E C 2.290 178.977 176.600 0.146 0.000 0.987 37 E CA 1.287 57.773 56.400 0.142 0.000 0.799 37 E CB -0.179 29.571 29.700 0.084 0.000 0.752 37 E HN 0.539 nan 8.360 nan 0.000 0.449 38 A N 0.656 123.612 122.820 0.226 0.000 1.883 38 A HA -0.179 4.132 4.320 -0.015 0.000 0.217 38 A C 2.420 180.105 177.584 0.168 0.000 1.186 38 A CA 1.681 53.899 52.037 0.302 0.000 0.624 38 A CB -0.849 18.354 19.000 0.340 0.000 0.822 38 A HN 0.234 nan 8.150 nan 0.000 0.444 39 V N -0.552 119.428 119.914 0.108 0.000 2.332 39 V HA -0.308 3.803 4.120 -0.015 0.000 0.248 39 V C 2.339 178.344 176.094 -0.150 0.000 1.055 39 V CA 2.540 64.810 62.300 -0.051 0.000 1.038 39 V CB -1.093 30.587 31.823 -0.237 0.000 0.651 39 V HN 0.747 nan 8.190 nan 0.000 0.450 40 H N -0.631 118.406 119.070 -0.055 0.000 2.363 40 H HA -0.090 4.457 4.556 -0.015 0.000 0.301 40 H C 2.306 177.541 175.328 -0.154 0.000 1.074 40 H CA 1.560 57.550 56.048 -0.096 0.000 1.354 40 H CB 0.025 29.728 29.762 -0.098 0.000 1.397 40 H HN 0.192 nan 8.280 nan 0.000 0.516 41 K N 0.758 121.078 120.400 -0.133 0.000 2.025 41 K HA -0.046 4.265 4.320 -0.015 0.000 0.207 41 K C 1.964 178.419 176.600 -0.242 0.000 1.049 41 K CA 0.868 56.915 56.287 -0.399 0.000 0.933 41 K CB -0.384 31.488 32.500 -1.047 0.000 0.714 41 K HN 0.200 nan 8.250 nan 0.000 0.438 42 L N -0.234 120.932 121.223 -0.096 0.000 2.046 42 L HA -0.186 4.145 4.340 -0.015 0.000 0.208 42 L C 2.357 179.226 176.870 -0.002 0.000 1.077 42 L CA 1.356 56.179 54.840 -0.028 0.000 0.747 42 L CB -0.640 41.447 42.059 0.046 0.000 0.896 42 L HN 0.246 nan 8.230 nan 0.000 0.432 43 A N -0.043 122.765 122.820 -0.019 0.000 1.865 43 A HA -0.295 4.016 4.320 -0.015 0.000 0.217 43 A C 2.259 179.842 177.584 -0.001 0.000 1.191 43 A CA 2.030 54.061 52.037 -0.009 0.000 0.623 43 A CB -0.667 18.300 19.000 -0.055 0.000 0.826 43 A HN 0.507 nan 8.150 nan 0.000 0.444 44 E N -0.085 120.095 120.200 -0.033 0.000 2.130 44 E HA -0.195 4.146 4.350 -0.015 0.000 0.196 44 E C 1.790 178.376 176.600 -0.024 0.000 0.998 44 E CA 1.294 57.670 56.400 -0.040 0.000 0.806 44 E CB -0.238 29.406 29.700 -0.093 0.000 0.738 44 E HN 0.646 nan 8.360 nan 0.000 0.459 45 L N -0.831 120.376 121.223 -0.027 0.000 2.376 45 L HA 0.042 4.373 4.340 -0.015 0.000 0.219 45 L C 1.642 178.557 176.870 0.076 0.000 1.133 45 L CA 0.740 55.585 54.840 0.008 0.000 0.816 45 L CB -0.014 42.034 42.059 -0.018 0.000 0.933 45 L HN 0.512 nan 8.230 nan 0.000 0.449 46 G N -0.649 108.212 108.800 0.101 0.000 2.168 46 G HA2 -0.167 3.784 3.960 -0.015 0.000 0.197 46 G HA3 -0.167 3.784 3.960 -0.015 0.000 0.197 46 G C 0.318 175.376 174.900 0.263 0.000 0.997 46 G CA -0.183 45.014 45.100 0.161 0.000 0.658 46 G HN 0.446 nan 8.290 nan 0.000 0.513 47 A N -0.556 122.431 122.820 0.278 0.000 2.425 47 A HA 0.621 4.932 4.320 -0.015 0.000 0.242 47 A C 0.685 178.474 177.584 0.342 0.000 1.077 47 A CA 0.922 53.214 52.037 0.425 0.000 0.781 47 A CB 0.459 19.719 19.000 0.434 0.000 1.020 47 A HN 1.317 nan 8.150 nan 0.000 0.494 48 Y N 1.290 121.740 120.300 0.250 0.000 2.436 48 Y HA 0.422 4.963 4.550 -0.015 0.000 0.288 48 Y C 0.957 176.958 175.900 0.167 0.000 1.112 48 Y CA 0.981 59.179 58.100 0.162 0.000 1.220 48 Y CB 0.057 38.602 38.460 0.142 0.000 1.073 48 Y HN 0.825 nan 8.280 nan 0.000 0.552 49 G N 0.078 108.987 108.800 0.181 0.000 2.645 49 G HA2 0.469 4.420 3.960 -0.015 0.000 0.292 49 G HA3 0.469 4.420 3.960 -0.015 0.000 0.292 49 G C -2.178 172.876 174.900 0.257 0.000 1.415 49 G CA -0.623 44.523 45.100 0.077 0.000 0.785 49 G HN 0.143 nan 8.290 nan 0.000 0.483 50 I N 0.097 120.815 120.570 0.248 0.000 2.828 50 I HA 0.753 4.914 4.170 -0.015 0.000 0.302 50 I C -0.071 176.266 176.117 0.366 0.000 1.101 50 I CA -0.724 60.786 61.300 0.349 0.000 1.031 50 I CB 2.600 40.822 38.000 0.369 0.000 1.231 50 I HN 0.846 nan 8.210 nan 0.000 0.427 51 T N 2.176 116.966 114.554 0.392 0.000 2.887 51 T HA 0.824 5.165 4.350 -0.015 0.000 0.292 51 T C -0.835 174.216 174.700 0.585 0.000 1.087 51 T CA -0.608 61.678 62.100 0.309 0.000 1.009 51 T CB 2.010 71.012 68.868 0.224 0.000 1.203 51 T HN 0.581 nan 8.240 nan 0.000 0.518 52 F N -2.109 118.123 119.950 0.470 0.000 2.744 52 F HA 0.650 5.168 4.527 -0.014 0.000 0.311 52 F C -1.228 174.644 175.800 0.121 0.000 1.144 52 F CA -1.451 56.847 58.000 0.498 0.000 0.938 52 F CB 0.313 39.484 39.000 0.284 0.000 1.292 52 F HN 0.738 nan 8.300 nan 0.000 0.444 53 H N 1.140 120.384 119.070 0.290 0.000 2.505 53 H HA 0.247 4.794 4.556 -0.015 0.000 0.351 53 H C 0.501 176.007 175.328 0.296 0.000 1.151 53 H CA 0.561 56.646 56.048 0.063 0.000 1.339 53 H CB 0.972 30.698 29.762 -0.060 0.000 1.483 53 H HN 0.692 nan 8.280 nan 0.000 0.558 54 D N 0.754 121.330 120.400 0.294 0.000 2.158 54 D HA -0.221 4.410 4.640 -0.015 0.000 0.197 54 D C 0.568 176.988 176.300 0.199 0.000 0.995 54 D CA 1.575 55.745 54.000 0.283 0.000 0.846 54 D CB -0.427 40.472 40.800 0.165 0.000 0.941 54 D HN 0.583 nan 8.370 nan 0.000 0.456 55 N N -0.278 118.525 118.700 0.171 0.000 2.412 55 N HA -0.018 4.713 4.740 -0.015 0.000 0.184 55 N C 0.580 176.163 175.510 0.122 0.000 1.101 55 N CA 0.265 53.390 53.050 0.125 0.000 0.881 55 N CB 0.280 38.837 38.487 0.118 0.000 0.969 55 N HN 0.069 nan 8.380 nan 0.000 0.459 56 D N 0.487 121.002 120.400 0.193 0.000 2.149 56 D HA -0.079 4.551 4.640 -0.015 0.000 0.201 56 D C 1.689 178.020 176.300 0.052 0.000 0.972 56 D CA 0.648 54.774 54.000 0.210 0.000 0.835 56 D CB 0.092 41.144 40.800 0.421 0.000 0.966 56 D HN 0.149 nan 8.370 nan 0.000 0.476 57 L N -0.135 121.033 121.223 -0.092 0.000 2.185 57 L HA 0.244 4.575 4.340 -0.015 0.000 0.198 57 L C 0.409 177.175 176.870 -0.173 0.000 1.079 57 L CA 0.898 55.537 54.840 -0.336 0.000 0.780 57 L CB 0.139 41.684 42.059 -0.857 0.000 0.955 57 L HN -0.161 nan 8.230 nan 0.000 0.462 58 I N 2.183 122.696 120.570 -0.096 0.000 2.330 58 I HA 0.281 4.442 4.170 -0.015 0.000 0.289 58 I C -2.125 174.008 176.117 0.026 0.000 1.001 58 I CA -2.064 59.215 61.300 -0.035 0.000 1.193 58 I CB 1.349 39.330 38.000 -0.032 0.000 1.345 58 I HN 0.088 nan 8.210 nan 0.000 0.461 59 P HA -0.081 nan 4.420 nan 0.000 0.267 59 P C 0.690 178.074 177.300 0.141 0.000 1.200 59 P CA 0.038 63.200 63.100 0.103 0.000 0.772 59 P CB 0.844 32.597 31.700 0.088 0.000 0.855 60 F N 2.865 122.839 119.950 0.040 0.000 2.120 60 F HA -0.244 4.274 4.527 -0.015 0.000 0.300 60 F C 1.283 177.102 175.800 0.032 0.000 1.095 60 F CA 2.383 60.410 58.000 0.045 0.000 1.249 60 F CB -0.295 38.752 39.000 0.079 0.000 0.995 60 F HN 0.281 nan 8.300 nan 0.000 0.480 61 D N -0.051 120.522 120.400 0.288 0.000 2.460 61 D HA 0.264 4.895 4.640 -0.015 0.000 0.229 61 D C 0.260 176.606 176.300 0.077 0.000 1.170 61 D CA 0.118 54.222 54.000 0.172 0.000 0.827 61 D CB -0.688 40.226 40.800 0.190 0.000 0.973 61 D HN 0.222 nan 8.370 nan 0.000 0.496 62 A N 0.744 123.592 122.820 0.046 0.000 2.425 62 A HA 0.508 4.819 4.320 -0.015 0.000 0.249 62 A C 0.885 178.473 177.584 0.006 0.000 1.084 62 A CA -0.337 51.714 52.037 0.024 0.000 0.781 62 A CB 0.122 19.131 19.000 0.015 0.000 1.019 62 A HN 0.352 nan 8.150 nan 0.000 0.490 63 T N -0.559 114.002 114.554 0.010 0.000 2.902 63 T HA 0.326 4.667 4.350 -0.015 0.000 0.280 63 T C 0.946 175.648 174.700 0.004 0.000 0.992 63 T CA 0.105 62.208 62.100 0.005 0.000 1.015 63 T CB 1.215 70.089 68.868 0.010 0.000 1.044 63 T HN 0.752 nan 8.240 nan 0.000 0.520 64 E N 0.860 121.062 120.200 0.003 0.000 2.114 64 E HA -0.264 4.077 4.350 -0.015 0.000 0.199 64 E C 2.232 178.839 176.600 0.011 0.000 1.008 64 E CA 1.556 57.960 56.400 0.006 0.000 0.810 64 E CB -0.572 29.133 29.700 0.008 0.000 0.739 64 E HN 0.819 nan 8.360 nan 0.000 0.456 65 A N 0.661 123.488 122.820 0.012 0.000 1.930 65 A HA -0.207 4.104 4.320 -0.015 0.000 0.217 65 A C 1.890 179.484 177.584 0.016 0.000 1.175 65 A CA 1.600 53.646 52.037 0.015 0.000 0.627 65 A CB -0.400 18.608 19.000 0.014 0.000 0.815 65 A HN 0.353 nan 8.150 nan 0.000 0.443 66 E N -0.758 119.450 120.200 0.014 0.000 2.046 66 E HA -0.159 4.182 4.350 -0.015 0.000 0.190 66 E C 2.314 178.921 176.600 0.012 0.000 0.982 66 E CA 0.891 57.300 56.400 0.015 0.000 0.800 66 E CB -0.216 29.494 29.700 0.016 0.000 0.756 66 E HN 0.595 nan 8.360 nan 0.000 0.449 67 R N 1.469 121.974 120.500 0.008 0.000 2.083 67 R HA -0.205 4.126 4.340 -0.015 0.000 0.237 67 R C 1.948 178.255 176.300 0.012 0.000 1.137 67 R CA 1.703 57.805 56.100 0.004 0.000 0.951 67 R CB -0.046 30.255 30.300 0.003 0.000 0.851 67 R HN 0.170 nan 8.270 nan 0.000 0.434 68 E N 0.206 120.418 120.200 0.019 0.000 2.077 68 E HA -0.242 4.099 4.350 -0.015 0.000 0.193 68 E C 1.939 178.558 176.600 0.031 0.000 0.989 68 E CA 1.838 58.254 56.400 0.027 0.000 0.800 68 E CB 0.029 29.744 29.700 0.026 0.000 0.746 68 E HN 0.355 nan 8.360 nan 0.000 0.452 69 K N 0.961 121.378 120.400 0.028 0.000 2.155 69 K HA -0.087 4.224 4.320 -0.015 0.000 0.203 69 K C 1.758 178.383 176.600 0.042 0.000 1.052 69 K CA 1.126 57.433 56.287 0.033 0.000 0.948 69 K CB -0.272 32.245 32.500 0.028 0.000 0.728 69 K HN 0.071 nan 8.250 nan 0.000 0.448 70 I N 0.978 121.567 120.570 0.030 0.000 2.113 70 I HA -0.247 3.914 4.170 -0.015 0.000 0.238 70 I C 2.326 178.476 176.117 0.054 0.000 1.070 70 I CA 1.304 62.620 61.300 0.026 0.000 1.332 70 I CB -0.309 37.678 38.000 -0.021 0.000 1.044 70 I HN 0.112 nan 8.210 nan 0.000 0.402 71 L N 0.438 121.684 121.223 0.038 0.000 2.042 71 L HA -0.176 4.155 4.340 -0.015 0.000 0.210 71 L C 2.670 179.617 176.870 0.127 0.000 1.076 71 L CA 1.622 56.512 54.840 0.082 0.000 0.749 71 L CB -1.198 40.896 42.059 0.059 0.000 0.893 71 L HN 0.368 nan 8.230 nan 0.000 0.432 72 G N -0.351 108.501 108.800 0.086 0.000 2.459 72 G HA2 -0.274 3.677 3.960 -0.015 0.000 0.217 72 G HA3 -0.274 3.677 3.960 -0.015 0.000 0.217 72 G C 1.170 176.121 174.900 0.084 0.000 1.183 72 G CA 0.966 46.111 45.100 0.075 0.000 0.776 72 G HN 0.290 nan 8.290 nan 0.000 0.552 73 D N -0.081 120.377 120.400 0.096 0.000 2.117 73 D HA -0.095 4.536 4.640 -0.015 0.000 0.197 73 D C 2.027 178.403 176.300 0.127 0.000 0.987 73 D CA 0.534 54.594 54.000 0.101 0.000 0.829 73 D CB -0.372 40.490 40.800 0.103 0.000 0.961 73 D HN 0.253 nan 8.370 nan 0.000 0.460 74 F N 1.742 121.691 119.950 -0.003 0.000 2.102 74 F HA -0.163 4.355 4.527 -0.015 0.000 0.298 74 F C 1.926 177.719 175.800 -0.011 0.000 1.105 74 F CA 1.438 59.426 58.000 -0.020 0.000 1.239 74 F CB -0.419 38.544 39.000 -0.062 0.000 0.991 74 F HN -0.083 nan 8.300 nan 0.000 0.474 75 N N -0.643 118.099 118.700 0.069 0.000 2.166 75 N HA -0.227 4.504 4.740 -0.015 0.000 0.186 75 N C 1.730 177.201 175.510 -0.065 0.000 1.019 75 N CA 0.993 54.035 53.050 -0.012 0.000 0.856 75 N CB -0.220 38.304 38.487 0.062 0.000 0.993 75 N HN 0.238 nan 8.380 nan 0.000 0.426 76 Q N 1.066 120.848 119.800 -0.029 0.000 2.119 76 Q HA 0.062 4.393 4.340 -0.015 0.000 0.201 76 Q C 1.877 177.839 176.000 -0.064 0.000 0.972 76 Q CA 1.563 57.352 55.803 -0.023 0.000 0.847 76 Q CB -0.369 28.378 28.738 0.015 0.000 0.903 76 Q HN 0.360 nan 8.270 nan 0.000 0.433 77 A N 0.223 122.974 122.820 -0.115 0.000 1.902 77 A HA -0.142 4.169 4.320 -0.015 0.000 0.217 77 A C 2.133 179.505 177.584 -0.352 0.000 1.181 77 A CA 1.478 53.376 52.037 -0.232 0.000 0.623 77 A CB -0.816 18.016 19.000 -0.280 0.000 0.818 77 A HN 0.447 nan 8.150 nan 0.000 0.443 78 L N -0.662 120.336 121.223 -0.374 0.000 2.017 78 L HA -0.219 4.112 4.340 -0.015 0.000 0.208 78 L C 2.610 179.368 176.870 -0.186 0.000 1.073 78 L CA 1.828 56.478 54.840 -0.316 0.000 0.745 78 L CB -0.487 41.389 42.059 -0.304 0.000 0.894 78 L HN 0.363 nan 8.230 nan 0.000 0.432 79 K N -0.177 120.146 120.400 -0.130 0.000 2.097 79 K HA -0.176 4.135 4.320 -0.015 0.000 0.206 79 K C 1.657 178.219 176.600 -0.064 0.000 1.049 79 K CA 1.527 57.769 56.287 -0.075 0.000 0.933 79 K CB -0.206 32.268 32.500 -0.044 0.000 0.717 79 K HN 0.308 nan 8.250 nan 0.000 0.442 80 D N 0.032 120.391 120.400 -0.069 0.000 2.077 80 D HA -0.125 4.506 4.640 -0.015 0.000 0.196 80 D C 2.147 178.416 176.300 -0.051 0.000 0.986 80 D CA 1.998 55.981 54.000 -0.029 0.000 0.829 80 D CB -0.636 40.190 40.800 0.044 0.000 0.983 80 D HN 0.305 nan 8.370 nan 0.000 0.453 81 T N -2.775 111.701 114.554 -0.130 0.000 2.867 81 T HA 0.122 4.463 4.350 -0.015 0.000 0.268 81 T C 1.818 176.463 174.700 -0.092 0.000 1.057 81 T CA 1.458 63.480 62.100 -0.129 0.000 1.136 81 T CB -0.208 68.515 68.868 -0.241 0.000 0.874 81 T HN 0.294 nan 8.240 nan 0.000 0.466 82 G N 1.042 109.779 108.800 -0.104 0.000 2.157 82 G HA2 -0.186 3.765 3.960 -0.015 0.000 0.239 82 G HA3 -0.186 3.765 3.960 -0.015 0.000 0.239 82 G C -0.024 174.805 174.900 -0.118 0.000 0.982 82 G CA 0.047 45.095 45.100 -0.086 0.000 0.650 82 G HN 0.637 nan 8.290 nan 0.000 0.527 83 L N 0.156 121.294 121.223 -0.142 0.000 2.456 83 L HA 0.397 4.728 4.340 -0.015 0.000 0.272 83 L C 0.968 177.733 176.870 -0.176 0.000 1.189 83 L CA 0.121 54.867 54.840 -0.157 0.000 0.846 83 L CB 0.907 42.894 42.059 -0.121 0.000 1.111 83 L HN 0.202 nan 8.230 nan 0.000 0.475 84 K N 1.084 121.330 120.400 -0.257 0.000 2.106 84 K HA 0.511 4.822 4.320 -0.015 0.000 0.246 84 K C -0.978 175.589 176.600 -0.056 0.000 0.987 84 K CA -0.595 55.563 56.287 -0.215 0.000 0.904 84 K CB 1.691 33.921 32.500 -0.450 0.000 1.071 84 K HN 0.278 nan 8.250 nan 0.000 0.453 85 V N 4.501 124.431 119.914 0.026 0.000 2.313 85 V HA 0.199 4.310 4.120 -0.015 0.000 0.262 85 V C -2.164 173.971 176.094 0.068 0.000 1.011 85 V CA -1.194 61.178 62.300 0.119 0.000 0.858 85 V CB 0.852 32.812 31.823 0.229 0.000 1.104 85 V HN 0.765 nan 8.190 nan 0.000 0.456 86 P HA -0.007 nan 4.420 nan 0.000 0.223 86 P C 0.370 177.685 177.300 0.025 0.000 1.151 86 P CA 1.065 64.218 63.100 0.088 0.000 0.787 86 P CB 0.341 32.152 31.700 0.185 0.000 0.788 87 M N -0.593 118.981 119.600 -0.043 0.000 2.421 87 M HA 0.360 4.831 4.480 -0.015 0.000 0.287 87 M C -2.098 174.028 176.300 -0.289 0.000 1.183 87 M CA -0.893 54.294 55.300 -0.188 0.000 0.916 87 M CB 2.475 34.849 32.600 -0.377 0.000 1.701 87 M HN -0.434 nan 8.290 nan 0.000 0.470 88 V N 1.899 121.605 119.914 -0.348 0.000 2.962 88 V HA 0.857 4.968 4.120 -0.015 0.000 0.313 88 V C -0.482 175.236 176.094 -0.627 0.000 1.099 88 V CA -0.464 61.518 62.300 -0.530 0.000 0.971 88 V CB 2.261 33.842 31.823 -0.404 0.000 1.028 88 V HN 0.965 nan 8.190 nan 0.000 0.430 89 T N 1.137 115.290 114.554 -0.668 0.000 2.868 89 T HA 0.554 4.895 4.350 -0.015 0.000 0.306 89 T C -0.699 173.726 174.700 -0.458 0.000 1.224 89 T CA -0.221 61.409 62.100 -0.783 0.000 1.012 89 T CB 2.030 70.484 68.868 -0.690 0.000 1.221 89 T HN 0.737 nan 8.240 nan 0.000 0.499 90 T N 3.500 117.841 114.554 -0.354 0.000 2.907 90 T HA 0.430 4.771 4.350 -0.015 0.000 0.284 90 T C -0.062 174.647 174.700 0.015 0.000 1.004 90 T CA -0.701 61.347 62.100 -0.088 0.000 1.063 90 T CB 0.748 69.595 68.868 -0.035 0.000 0.992 90 T HN 0.558 nan 8.240 nan 0.000 0.483 91 N N 2.790 121.458 118.700 -0.053 0.000 2.500 91 N HA 0.192 4.923 4.740 -0.015 0.000 0.236 91 N C -0.705 174.482 175.510 -0.538 0.000 1.022 91 N CA -0.311 52.520 53.050 -0.365 0.000 0.935 91 N CB 0.078 38.274 38.487 -0.485 0.000 1.147 91 N HN 0.540 nan 8.380 nan 0.000 0.512 92 L N 4.902 125.792 121.223 -0.556 0.000 3.100 92 L HA 0.305 4.636 4.340 -0.015 0.000 0.259 92 L C -0.078 176.427 176.870 -0.608 0.000 1.316 92 L CA -0.189 54.048 54.840 -1.005 0.000 0.992 92 L CB -0.429 41.149 42.059 -0.803 0.000 1.390 92 L HN 0.499 nan 8.230 nan 0.000 0.550 93 F N -5.480 114.308 119.950 -0.270 0.000 2.743 93 F HA 0.231 4.748 4.527 -0.016 0.000 0.356 93 F C 1.708 177.572 175.800 0.107 0.000 0.845 93 F CA -0.173 57.788 58.000 -0.064 0.000 1.058 93 F CB -0.185 38.739 39.000 -0.126 0.000 0.952 93 F HN -0.173 nan 8.300 nan 0.000 0.620 94 S N -0.421 115.183 115.700 -0.160 0.000 2.357 94 S HA -0.093 4.368 4.470 -0.015 0.000 0.221 94 S C 0.536 175.158 174.600 0.037 0.000 1.031 94 S CA 0.884 59.081 58.200 -0.005 0.000 0.982 94 S CB -0.637 62.484 63.200 -0.132 0.000 0.853 94 S HN 0.519 nan 8.310 nan 0.000 0.458 95 H N 3.463 122.533 119.070 -0.001 0.000 2.848 95 H HA 0.101 4.648 4.556 -0.015 0.000 0.341 95 H C -1.529 173.719 175.328 -0.133 0.000 1.060 95 H CA -1.275 54.649 56.048 -0.206 0.000 1.444 95 H CB 0.912 30.372 29.762 -0.505 0.000 1.446 95 H HN -0.025 nan 8.280 nan 0.000 0.583 96 P HA -0.210 nan 4.420 nan 0.000 0.220 96 P C 1.472 178.699 177.300 -0.122 0.000 1.144 96 P CA 0.813 63.754 63.100 -0.265 0.000 0.800 96 P CB 0.180 31.670 31.700 -0.349 0.000 0.772 97 V N -1.212 118.667 119.914 -0.058 0.000 2.626 97 V HA -0.148 3.963 4.120 -0.015 0.000 0.252 97 V C 1.499 177.525 176.094 -0.114 0.000 1.067 97 V CA 1.458 63.692 62.300 -0.110 0.000 1.081 97 V CB -1.206 30.489 31.823 -0.214 0.000 0.686 97 V HN -0.118 nan 8.190 nan 0.000 0.468 98 F N 1.006 121.048 119.950 0.154 0.000 2.664 98 F HA 0.212 4.730 4.527 -0.015 0.000 0.301 98 F C 1.982 177.811 175.800 0.049 0.000 1.126 98 F CA 0.065 58.130 58.000 0.108 0.000 1.373 98 F CB -0.742 38.317 39.000 0.098 0.000 1.042 98 F HN 0.292 nan 8.300 nan 0.000 0.535 99 K N -0.319 120.174 120.400 0.155 0.000 2.218 99 K HA -0.232 4.078 4.320 -0.015 0.000 0.205 99 K C 0.725 177.363 176.600 0.065 0.000 1.046 99 K CA 2.103 58.439 56.287 0.081 0.000 0.933 99 K CB -0.205 32.312 32.500 0.030 0.000 0.728 99 K HN 0.157 nan 8.250 nan 0.000 0.454 100 D N 0.320 120.774 120.400 0.091 0.000 2.501 100 D HA 0.212 4.843 4.640 -0.015 0.000 0.226 100 D C -0.055 176.296 176.300 0.085 0.000 1.198 100 D CA 0.660 54.700 54.000 0.067 0.000 0.830 100 D CB 0.676 41.521 40.800 0.076 0.000 1.014 100 D HN 0.486 nan 8.370 nan 0.000 0.496 101 G N -1.530 107.333 108.800 0.106 0.000 2.712 101 G HA2 0.087 4.038 3.960 -0.015 0.000 0.683 101 G HA3 0.087 4.038 3.960 -0.015 0.000 0.683 101 G C 0.620 175.653 174.900 0.222 0.000 1.320 101 G CA -0.400 44.753 45.100 0.089 0.000 0.847 101 G HN 0.383 nan 8.290 nan 0.000 0.553 102 G N -1.457 107.420 108.800 0.129 0.000 2.764 102 G HA2 0.417 4.368 3.960 -0.015 0.000 0.218 102 G HA3 0.417 4.368 3.960 -0.015 0.000 0.218 102 G C 1.462 176.586 174.900 0.374 0.000 1.304 102 G CA 1.214 46.455 45.100 0.235 0.000 0.847 102 G HN 0.512 nan 8.290 nan 0.000 0.610 103 F N 2.387 122.375 119.950 0.063 0.000 2.216 103 F HA 0.036 4.555 4.527 -0.015 0.000 0.300 103 F C 2.774 178.631 175.800 0.095 0.000 1.085 103 F CA 1.484 59.530 58.000 0.076 0.000 1.326 103 F CB -0.737 38.296 39.000 0.055 0.000 1.027 103 F HN 0.265 nan 8.300 nan 0.000 0.497 104 T N -4.043 110.696 114.554 0.308 0.000 3.174 104 T HA 0.195 4.536 4.350 -0.015 0.000 0.269 104 T C 0.623 175.453 174.700 0.216 0.000 1.017 104 T CA -0.133 62.116 62.100 0.249 0.000 0.899 104 T CB -0.285 68.782 68.868 0.331 0.000 1.077 104 T HN -0.001 nan 8.240 nan 0.000 0.552 105 S N 1.418 117.241 115.700 0.204 0.000 2.549 105 S HA 0.125 4.586 4.470 -0.015 0.000 0.286 105 S C 1.311 175.997 174.600 0.143 0.000 1.314 105 S CA -0.506 57.798 58.200 0.173 0.000 1.062 105 S CB 0.163 63.483 63.200 0.199 0.000 0.865 105 S HN 0.373 nan 8.310 nan 0.000 0.498 106 N N 2.753 121.525 118.700 0.121 0.000 2.289 106 N HA -0.076 4.655 4.740 -0.015 0.000 0.184 106 N C 0.269 175.830 175.510 0.085 0.000 1.016 106 N CA 0.725 53.834 53.050 0.098 0.000 0.872 106 N CB -0.278 38.260 38.487 0.086 0.000 0.973 106 N HN 0.710 nan 8.380 nan 0.000 0.433 107 D N 0.599 121.052 120.400 0.090 0.000 2.339 107 D HA 0.004 4.635 4.640 -0.015 0.000 0.256 107 D C 1.055 177.410 176.300 0.092 0.000 1.214 107 D CA -0.103 53.944 54.000 0.078 0.000 0.877 107 D CB 1.014 41.858 40.800 0.072 0.000 1.111 107 D HN 0.076 nan 8.370 nan 0.000 0.478 108 R N 2.326 122.871 120.500 0.074 0.000 2.096 108 R HA -0.155 4.176 4.340 -0.015 0.000 0.235 108 R C 2.094 178.447 176.300 0.089 0.000 1.127 108 R CA 1.771 57.916 56.100 0.075 0.000 0.968 108 R CB 0.017 30.349 30.300 0.054 0.000 0.861 108 R HN 0.512 nan 8.270 nan 0.000 0.440 109 S N 0.105 115.852 115.700 0.078 0.000 2.402 109 S HA -0.103 4.358 4.470 -0.015 0.000 0.229 109 S C 1.995 176.681 174.600 0.144 0.000 1.021 109 S CA 1.014 59.265 58.200 0.086 0.000 0.974 109 S CB -0.362 62.864 63.200 0.043 0.000 0.800 109 S HN 0.355 nan 8.310 nan 0.000 0.484 110 I N 1.521 122.183 120.570 0.154 0.000 2.353 110 I HA -0.101 4.060 4.170 -0.015 0.000 0.248 110 I C 3.023 179.338 176.117 0.330 0.000 1.119 110 I CA 0.932 62.378 61.300 0.243 0.000 1.417 110 I CB -0.259 37.858 38.000 0.194 0.000 1.078 110 I HN 0.247 nan 8.210 nan 0.000 0.421 111 R N 0.671 121.316 120.500 0.243 0.000 2.073 111 R HA -0.128 4.203 4.340 -0.015 0.000 0.234 111 R C 2.441 178.862 176.300 0.202 0.000 1.134 111 R CA 1.267 57.505 56.100 0.231 0.000 0.952 111 R CB -0.350 30.038 30.300 0.146 0.000 0.850 111 R HN 0.366 nan 8.270 nan 0.000 0.433 112 R N -0.222 120.380 120.500 0.169 0.000 2.081 112 R HA -0.142 4.189 4.340 -0.015 0.000 0.235 112 R C 2.173 178.598 176.300 0.209 0.000 1.131 112 R CA 1.501 57.686 56.100 0.141 0.000 0.960 112 R CB -0.434 29.936 30.300 0.118 0.000 0.856 112 R HN 0.174 nan 8.270 nan 0.000 0.436 113 F N 1.529 121.551 119.950 0.121 0.000 2.134 113 F HA -0.098 4.420 4.527 -0.015 0.000 0.299 113 F C 2.236 178.176 175.800 0.233 0.000 1.097 113 F CA 1.196 59.277 58.000 0.134 0.000 1.264 113 F CB -0.470 38.586 39.000 0.094 0.000 1.001 113 F HN -0.029 nan 8.300 nan 0.000 0.479 114 A N 0.306 123.264 122.820 0.229 0.000 1.902 114 A HA -0.158 4.153 4.320 -0.015 0.000 0.217 114 A C 2.121 179.843 177.584 0.230 0.000 1.181 114 A CA 1.756 53.931 52.037 0.229 0.000 0.623 114 A CB -1.250 18.008 19.000 0.429 0.000 0.818 114 A HN 0.488 nan 8.150 nan 0.000 0.443 115 L N -0.363 121.014 121.223 0.257 0.000 2.056 115 L HA 0.030 4.361 4.340 -0.015 0.000 0.207 115 L C 2.647 179.560 176.870 0.071 0.000 1.078 115 L CA 2.078 57.030 54.840 0.187 0.000 0.749 115 L CB -0.874 41.153 42.059 -0.054 0.000 0.901 115 L HN 0.327 nan 8.230 nan 0.000 0.433 116 A N -0.590 122.252 122.820 0.036 0.000 1.902 116 A HA -0.264 4.047 4.320 -0.015 0.000 0.217 116 A C 2.452 180.100 177.584 0.105 0.000 1.181 116 A CA 1.925 53.996 52.037 0.056 0.000 0.623 116 A CB -0.618 18.443 19.000 0.102 0.000 0.818 116 A HN 0.493 nan 8.150 nan 0.000 0.443 117 K N -0.356 119.998 120.400 -0.077 0.000 2.097 117 K HA -0.096 4.215 4.320 -0.015 0.000 0.206 117 K C 1.780 178.406 176.600 0.044 0.000 1.049 117 K CA 1.579 57.794 56.287 -0.120 0.000 0.933 117 K CB -0.217 32.089 32.500 -0.323 0.000 0.717 117 K HN 0.252 nan 8.250 nan 0.000 0.442 118 V N 1.547 121.512 119.914 0.086 0.000 2.323 118 V HA -0.225 3.886 4.120 -0.015 0.000 0.244 118 V C 2.255 178.376 176.094 0.044 0.000 1.041 118 V CA 1.453 63.859 62.300 0.176 0.000 1.025 118 V CB -0.315 31.685 31.823 0.295 0.000 0.656 118 V HN 0.320 nan 8.190 nan 0.000 0.451 119 L N -0.717 120.452 121.223 -0.090 0.000 2.079 119 L HA -0.241 4.090 4.340 -0.015 0.000 0.210 119 L C 2.521 179.214 176.870 -0.296 0.000 1.081 119 L CA 1.889 56.502 54.840 -0.379 0.000 0.752 119 L CB -0.775 40.921 42.059 -0.605 0.000 0.896 119 L HN 0.424 nan 8.230 nan 0.000 0.433 120 H N -1.303 117.704 119.070 -0.106 0.000 2.389 120 H HA -0.125 4.423 4.556 -0.014 0.000 0.299 120 H C 2.142 177.490 175.328 0.034 0.000 1.081 120 H CA 1.468 57.502 56.048 -0.023 0.000 1.345 120 H CB -0.027 29.718 29.762 -0.027 0.000 1.393 120 H HN 0.211 nan 8.280 nan 0.000 0.520 121 N N 0.429 119.236 118.700 0.178 0.000 2.309 121 N HA -0.091 4.640 4.740 -0.015 0.000 0.182 121 N C 1.521 177.145 175.510 0.190 0.000 1.018 121 N CA 0.692 53.883 53.050 0.234 0.000 0.876 121 N CB -0.129 38.566 38.487 0.347 0.000 0.972 121 N HN 0.344 nan 8.380 nan 0.000 0.434 122 I N 0.158 120.702 120.570 -0.043 0.000 2.394 122 I HA -0.219 3.942 4.170 -0.015 0.000 0.251 122 I C 1.298 177.349 176.117 -0.110 0.000 1.136 122 I CA 0.921 62.077 61.300 -0.240 0.000 1.425 122 I CB -0.198 37.668 38.000 -0.224 0.000 1.079 122 I HN 0.108 nan 8.210 nan 0.000 0.425 123 D N 0.687 121.110 120.400 0.037 0.000 2.117 123 D HA -0.152 4.479 4.640 -0.015 0.000 0.198 123 D C 2.054 178.329 176.300 -0.043 0.000 0.982 123 D CA 1.053 55.059 54.000 0.009 0.000 0.828 123 D CB -0.219 40.669 40.800 0.146 0.000 0.967 123 D HN 0.176 nan 8.370 nan 0.000 0.464 124 L N 1.235 122.490 121.223 0.053 0.000 2.017 124 L HA -0.095 4.236 4.340 -0.015 0.000 0.208 124 L C 2.211 179.125 176.870 0.074 0.000 1.073 124 L CA 1.807 56.706 54.840 0.099 0.000 0.745 124 L CB -0.830 41.334 42.059 0.175 0.000 0.894 124 L HN -0.033 nan 8.230 nan 0.000 0.432 125 A N -0.490 122.365 122.820 0.058 0.000 1.908 125 A HA -0.193 4.118 4.320 -0.015 0.000 0.218 125 A C 2.459 179.999 177.584 -0.075 0.000 1.181 125 A CA 2.103 54.159 52.037 0.031 0.000 0.627 125 A CB -1.262 17.815 19.000 0.127 0.000 0.818 125 A HN 0.596 nan 8.150 nan 0.000 0.445 126 A N -0.130 122.535 122.820 -0.258 0.000 1.908 126 A HA -0.198 4.113 4.320 -0.015 0.000 0.218 126 A C 1.890 179.371 177.584 -0.172 0.000 1.181 126 A CA 1.798 53.591 52.037 -0.407 0.000 0.627 126 A CB -0.566 17.790 19.000 -1.073 0.000 0.818 126 A HN 0.654 nan 8.150 nan 0.000 0.445 127 E N -0.828 119.317 120.200 -0.091 0.000 2.150 127 E HA -0.090 4.251 4.350 -0.015 0.000 0.193 127 E C 1.794 178.423 176.600 0.048 0.000 0.985 127 E CA 1.010 57.411 56.400 0.002 0.000 0.814 127 E CB -0.166 29.558 29.700 0.040 0.000 0.752 127 E HN 0.429 nan 8.360 nan 0.000 0.466 128 M N -0.765 118.881 119.600 0.076 0.000 2.557 128 M HA 0.069 4.540 4.480 -0.015 0.000 0.259 128 M C 1.365 177.711 176.300 0.078 0.000 1.086 128 M CA 1.058 56.439 55.300 0.135 0.000 1.096 128 M CB -0.361 32.370 32.600 0.218 0.000 1.424 128 M HN 0.331 nan 8.290 nan 0.000 0.488 129 G N 0.632 109.448 108.800 0.026 0.000 2.136 129 G HA2 -0.177 3.774 3.960 -0.015 0.000 0.242 129 G HA3 -0.177 3.774 3.960 -0.015 0.000 0.242 129 G C 0.386 175.292 174.900 0.011 0.000 0.989 129 G CA 0.281 45.388 45.100 0.011 0.000 0.682 129 G HN 0.794 nan 8.290 nan 0.000 0.522 130 A N -0.555 122.269 122.820 0.007 0.000 2.466 130 A HA 0.617 4.928 4.320 -0.015 0.000 0.238 130 A C 1.044 178.631 177.584 0.006 0.000 1.074 130 A CA 1.220 53.260 52.037 0.005 0.000 0.774 130 A CB 0.288 19.282 19.000 -0.009 0.000 1.015 130 A HN 0.548 nan 8.150 nan 0.000 0.498 131 E N -0.622 119.587 120.200 0.014 0.000 2.434 131 E HA 0.106 4.447 4.350 -0.015 0.000 0.207 131 E C -0.435 176.181 176.600 0.028 0.000 0.929 131 E CA 0.522 56.929 56.400 0.012 0.000 1.001 131 E CB 0.714 30.417 29.700 0.005 0.000 1.016 131 E HN 0.643 nan 8.360 nan 0.000 0.502 132 T N 0.336 114.907 114.554 0.029 0.000 2.861 132 T HA 0.400 4.741 4.350 -0.015 0.000 0.287 132 T C -1.489 173.240 174.700 0.048 0.000 1.003 132 T CA -0.580 61.547 62.100 0.045 0.000 0.977 132 T CB 1.466 70.322 68.868 -0.020 0.000 0.996 132 T HN -0.039 nan 8.240 nan 0.000 0.448 133 F N 3.617 123.541 119.950 -0.044 0.000 2.382 133 F HA 0.598 5.117 4.527 -0.014 0.000 0.361 133 F C -0.469 175.303 175.800 -0.047 0.000 1.109 133 F CA -0.759 57.205 58.000 -0.059 0.000 1.031 133 F CB 0.624 39.624 39.000 -0.000 0.000 1.234 133 F HN 0.290 nan 8.300 nan 0.000 0.445 134 V N 6.916 126.594 119.914 -0.393 0.000 2.732 134 V HA 0.342 4.453 4.120 -0.015 0.000 0.297 134 V C 0.101 176.009 176.094 -0.310 0.000 1.060 134 V CA -0.299 61.836 62.300 -0.276 0.000 1.038 134 V CB 1.615 33.260 31.823 -0.297 0.000 1.003 134 V HN 0.693 nan 8.190 nan 0.000 0.481 135 M N 4.698 124.244 119.600 -0.090 0.000 2.106 135 M HA 0.284 4.755 4.480 -0.015 0.000 0.288 135 M C -1.650 174.676 176.300 0.043 0.000 0.941 135 M CA -0.142 55.121 55.300 -0.061 0.000 0.934 135 M CB 2.012 34.613 32.600 0.002 0.000 1.551 135 M HN 0.790 nan 8.290 nan 0.000 0.437 136 W N 3.820 125.035 121.300 -0.141 0.000 2.338 136 W HA 0.641 5.291 4.660 -0.016 0.000 0.315 136 W C 0.005 176.434 176.519 -0.150 0.000 1.005 136 W CA -0.825 56.450 57.345 -0.116 0.000 1.380 136 W CB 1.220 30.613 29.460 -0.113 0.000 1.235 136 W HN 0.745 nan 8.180 nan 0.000 0.409 137 G N 3.805 112.263 108.800 -0.570 0.000 3.008 137 G HA2 0.273 4.224 3.960 -0.015 0.000 0.272 137 G HA3 0.273 4.224 3.960 -0.015 0.000 0.272 137 G C 0.961 175.233 174.900 -1.046 0.000 0.764 137 G CA 0.117 44.821 45.100 -0.659 0.000 2.029 137 G HN 0.847 nan 8.290 nan 0.000 0.587 138 G N 1.558 109.312 108.800 -1.744 0.000 2.422 138 G HA2 -0.182 3.769 3.960 -0.015 0.000 0.218 138 G HA3 -0.182 3.769 3.960 -0.015 0.000 0.218 138 G C 1.769 176.198 174.900 -0.786 0.000 1.146 138 G CA 0.149 44.132 45.100 -1.862 0.000 0.769 138 G HN 0.467 nan 8.290 nan 0.000 0.547 139 R N 0.634 120.824 120.500 -0.517 0.000 2.300 139 R HA 0.086 4.417 4.340 -0.015 0.000 0.199 139 R C -0.071 176.066 176.300 -0.273 0.000 0.920 139 R CA 0.083 56.017 56.100 -0.277 0.000 1.046 139 R CB 0.222 30.462 30.300 -0.101 0.000 0.984 139 R HN 0.351 nan 8.270 nan 0.000 0.493 140 E N 1.576 121.575 120.200 -0.334 0.000 1.932 140 E HA 0.361 4.702 4.350 -0.015 0.000 0.275 140 E C 0.573 176.745 176.600 -0.713 0.000 1.159 140 E CA -0.040 56.188 56.400 -0.286 0.000 0.905 140 E CB 0.763 30.414 29.700 -0.081 0.000 1.059 140 E HN 0.305 nan 8.360 nan 0.000 0.400 141 G N 1.132 109.389 108.800 -0.904 0.000 2.441 141 G HA2 0.442 4.393 3.960 -0.015 0.000 0.225 141 G HA3 0.442 4.393 3.960 -0.015 0.000 0.225 141 G C -1.085 173.413 174.900 -0.670 0.000 1.200 141 G CA 0.009 44.356 45.100 -1.256 0.000 0.947 141 G HN 0.629 nan 8.290 nan 0.000 0.484 142 S N -1.627 113.807 115.700 -0.443 0.000 2.578 142 S HA 0.609 5.070 4.470 -0.015 0.000 0.272 142 S C -0.349 174.082 174.600 -0.281 0.000 1.145 142 S CA -0.122 57.927 58.200 -0.252 0.000 0.835 142 S CB 2.076 65.210 63.200 -0.110 0.000 1.104 142 S HN 0.493 nan 8.310 nan 0.000 0.458 143 E N -0.377 119.583 120.200 -0.399 0.000 2.307 143 E HA 0.332 4.673 4.350 -0.015 0.000 0.195 143 E C -0.923 175.202 176.600 -0.792 0.000 0.975 143 E CA 0.785 56.786 56.400 -0.664 0.000 0.878 143 E CB 0.123 29.231 29.700 -0.986 0.000 0.845 143 E HN 0.626 nan 8.360 nan 0.000 0.488 144 Y N -0.038 120.254 120.300 -0.013 0.000 2.446 144 Y HA 0.284 4.824 4.550 -0.015 0.000 0.345 144 Y C 0.707 176.617 175.900 0.017 0.000 0.984 144 Y CA -1.345 56.757 58.100 0.003 0.000 1.058 144 Y CB 1.368 39.831 38.460 0.006 0.000 1.220 144 Y HN -0.226 nan 8.280 nan 0.000 0.455 145 D N 1.925 122.419 120.400 0.156 0.000 2.178 145 D HA -0.081 4.550 4.640 -0.015 0.000 0.202 145 D C 1.994 178.364 176.300 0.118 0.000 0.974 145 D CA 1.575 55.642 54.000 0.112 0.000 0.841 145 D CB -0.195 40.657 40.800 0.087 0.000 0.953 145 D HN 0.917 nan 8.370 nan 0.000 0.478 146 G N -0.283 108.592 108.800 0.124 0.000 2.920 146 G HA2 -0.059 3.892 3.960 -0.015 0.000 0.208 146 G HA3 -0.059 3.892 3.960 -0.015 0.000 0.208 146 G C 1.440 176.402 174.900 0.103 0.000 1.159 146 G CA 0.046 45.203 45.100 0.095 0.000 0.784 146 G HN 0.128 nan 8.290 nan 0.000 0.535 147 S N -0.052 115.732 115.700 0.139 0.000 2.489 147 S HA 0.131 4.592 4.470 -0.015 0.000 0.228 147 S C 0.800 175.475 174.600 0.125 0.000 0.995 147 S CA 0.643 58.924 58.200 0.135 0.000 0.934 147 S CB 0.196 63.496 63.200 0.167 0.000 0.771 147 S HN 0.194 nan 8.310 nan 0.000 0.522 148 K N 1.404 121.886 120.400 0.137 0.000 2.469 148 K HA 0.254 4.565 4.320 -0.015 0.000 0.254 148 K C -1.657 175.005 176.600 0.103 0.000 0.939 148 K CA -0.614 55.763 56.287 0.149 0.000 0.812 148 K CB 1.597 34.259 32.500 0.271 0.000 1.301 148 K HN -0.110 nan 8.250 nan 0.000 0.433 149 D N 3.716 124.158 120.400 0.070 0.000 2.393 149 D HA 0.054 4.685 4.640 -0.015 0.000 0.232 149 D C 1.074 177.369 176.300 -0.007 0.000 1.192 149 D CA -0.367 53.652 54.000 0.033 0.000 0.882 149 D CB 0.628 41.443 40.800 0.025 0.000 1.038 149 D HN 0.209 nan 8.370 nan 0.000 0.499 150 L N 3.517 124.731 121.223 -0.015 0.000 2.129 150 L HA -0.166 4.165 4.340 -0.015 0.000 0.212 150 L C 2.258 179.050 176.870 -0.131 0.000 1.087 150 L CA 1.565 56.347 54.840 -0.096 0.000 0.757 150 L CB -1.703 40.335 42.059 -0.035 0.000 0.896 150 L HN 0.510 nan 8.230 nan 0.000 0.434 151 A N -0.296 122.488 122.820 -0.061 0.000 1.855 151 A HA -0.062 4.249 4.320 -0.015 0.000 0.215 151 A C 2.558 180.113 177.584 -0.049 0.000 1.191 151 A CA 1.649 53.659 52.037 -0.045 0.000 0.613 151 A CB -0.693 18.297 19.000 -0.017 0.000 0.829 151 A HN 0.366 nan 8.150 nan 0.000 0.442 152 A N 0.027 122.825 122.820 -0.036 0.000 1.908 152 A HA 0.075 4.386 4.320 -0.015 0.000 0.218 152 A C 2.513 180.073 177.584 -0.040 0.000 1.181 152 A CA 2.390 54.415 52.037 -0.020 0.000 0.627 152 A CB -1.114 17.886 19.000 0.001 0.000 0.818 152 A HN 1.118 nan 8.150 nan 0.000 0.445 153 A N -0.261 122.495 122.820 -0.106 0.000 1.883 153 A HA -0.104 4.207 4.320 -0.015 0.000 0.217 153 A C 2.151 179.616 177.584 -0.198 0.000 1.186 153 A CA 1.643 53.562 52.037 -0.195 0.000 0.624 153 A CB -0.666 18.013 19.000 -0.535 0.000 0.822 153 A HN 0.498 nan 8.150 nan 0.000 0.444 154 L N -0.664 120.440 121.223 -0.199 0.000 2.201 154 L HA -0.155 4.176 4.340 -0.015 0.000 0.212 154 L C 1.917 178.852 176.870 0.109 0.000 1.105 154 L CA 1.066 55.886 54.840 -0.034 0.000 0.775 154 L CB -0.537 41.526 42.059 0.007 0.000 0.913 154 L HN 0.311 nan 8.230 nan 0.000 0.440 155 D N -0.174 120.250 120.400 0.040 0.000 2.103 155 D HA -0.103 4.528 4.640 -0.015 0.000 0.199 155 D C 2.369 178.702 176.300 0.054 0.000 0.978 155 D CA 0.834 54.862 54.000 0.046 0.000 0.829 155 D CB -0.043 40.766 40.800 0.015 0.000 0.981 155 D HN 0.113 nan 8.370 nan 0.000 0.464 156 R N 0.162 120.687 120.500 0.042 0.000 2.096 156 R HA -0.061 4.270 4.340 -0.015 0.000 0.235 156 R C 2.159 178.499 176.300 0.067 0.000 1.127 156 R CA 0.497 56.620 56.100 0.038 0.000 0.968 156 R CB -0.692 29.642 30.300 0.056 0.000 0.861 156 R HN 0.251 nan 8.270 nan 0.000 0.440 157 M N 0.829 120.513 119.600 0.139 0.000 2.086 157 M HA -0.125 4.346 4.480 -0.015 0.000 0.261 157 M C 2.287 178.809 176.300 0.370 0.000 1.067 157 M CA 1.683 57.131 55.300 0.247 0.000 1.116 157 M CB -0.265 32.393 32.600 0.097 0.000 1.348 157 M HN -0.027 nan 8.290 nan 0.000 0.407 158 R N -0.361 120.375 120.500 0.392 0.000 2.096 158 R HA -0.187 4.144 4.340 -0.015 0.000 0.235 158 R C 2.203 178.565 176.300 0.104 0.000 1.127 158 R CA 1.974 58.237 56.100 0.271 0.000 0.968 158 R CB -0.456 29.890 30.300 0.076 0.000 0.861 158 R HN 0.627 nan 8.270 nan 0.000 0.440 159 E N -0.761 119.459 120.200 0.034 0.000 2.058 159 E HA -0.163 4.178 4.350 -0.015 0.000 0.194 159 E C 1.802 178.318 176.600 -0.140 0.000 0.997 159 E CA 1.502 57.876 56.400 -0.045 0.000 0.801 159 E CB -0.312 29.351 29.700 -0.062 0.000 0.746 159 E HN 0.558 nan 8.360 nan 0.000 0.450 160 G N 0.298 108.899 108.800 -0.331 0.000 2.421 160 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.216 160 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.216 160 G C 1.655 176.418 174.900 -0.228 0.000 1.171 160 G CA 1.006 45.631 45.100 -0.792 0.000 0.775 160 G HN 0.237 nan 8.290 nan 0.000 0.543 161 V N 1.157 121.148 119.914 0.129 0.000 2.343 161 V HA -0.138 3.973 4.120 -0.015 0.000 0.247 161 V C 2.497 178.700 176.094 0.183 0.000 1.051 161 V CA 2.094 64.573 62.300 0.298 0.000 1.036 161 V CB -0.391 31.679 31.823 0.410 0.000 0.654 161 V HN 0.226 nan 8.190 nan 0.000 0.451 162 D N -0.184 120.296 120.400 0.134 0.000 2.178 162 D HA -0.102 4.529 4.640 -0.015 0.000 0.202 162 D C 2.320 178.695 176.300 0.124 0.000 0.974 162 D CA 1.569 55.672 54.000 0.172 0.000 0.841 162 D CB -0.112 40.775 40.800 0.144 0.000 0.953 162 D HN 0.401 nan 8.370 nan 0.000 0.478 163 T N 0.349 114.926 114.554 0.039 0.000 2.737 163 T HA -0.087 4.254 4.350 -0.015 0.000 0.265 163 T C 1.975 176.678 174.700 0.006 0.000 1.038 163 T CA 1.417 63.516 62.100 -0.002 0.000 1.144 163 T CB -0.225 68.601 68.868 -0.069 0.000 0.866 163 T HN 0.159 nan 8.240 nan 0.000 0.434 164 A N 1.613 124.448 122.820 0.025 0.000 1.877 164 A HA 0.107 4.418 4.320 -0.015 0.000 0.216 164 A C 2.659 180.276 177.584 0.056 0.000 1.186 164 A CA 1.958 54.025 52.037 0.049 0.000 0.620 164 A CB -1.215 17.856 19.000 0.119 0.000 0.822 164 A HN 0.504 nan 8.150 nan 0.000 0.443 165 A N -0.607 122.238 122.820 0.042 0.000 1.933 165 A HA 0.109 4.420 4.320 -0.015 0.000 0.218 165 A C 2.403 179.843 177.584 -0.240 0.000 1.175 165 A CA 1.970 53.992 52.037 -0.025 0.000 0.628 165 A CB -1.367 17.669 19.000 0.061 0.000 0.814 165 A HN 0.765 nan 8.150 nan 0.000 0.444 166 G N -1.889 106.696 108.800 -0.358 0.000 2.422 166 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.218 166 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.218 166 G C 1.530 176.313 174.900 -0.195 0.000 1.146 166 G CA 1.219 46.025 45.100 -0.489 0.000 0.769 166 G HN 0.571 nan 8.290 nan 0.000 0.547 167 Y N 1.263 121.445 120.300 -0.197 0.000 2.145 167 Y HA -0.058 4.483 4.550 -0.016 0.000 0.286 167 Y C 2.589 178.374 175.900 -0.192 0.000 1.145 167 Y CA 1.239 59.240 58.100 -0.166 0.000 1.148 167 Y CB -0.191 38.196 38.460 -0.122 0.000 0.981 167 Y HN 0.176 nan 8.280 nan 0.000 0.507 168 I N 0.152 120.667 120.570 -0.093 0.000 2.163 168 I HA -0.370 3.791 4.170 -0.015 0.000 0.243 168 I C 2.405 178.367 176.117 -0.257 0.000 1.085 168 I CA 1.751 62.976 61.300 -0.125 0.000 1.347 168 I CB -0.442 37.572 38.000 0.022 0.000 1.044 168 I HN 0.199 nan 8.210 nan 0.000 0.408 169 K N 0.534 120.804 120.400 -0.217 0.000 2.032 169 K HA -0.209 4.102 4.320 -0.015 0.000 0.209 169 K C 1.732 178.184 176.600 -0.248 0.000 1.048 169 K CA 1.832 58.000 56.287 -0.199 0.000 0.927 169 K CB -0.270 32.120 32.500 -0.185 0.000 0.712 169 K HN 0.280 nan 8.250 nan 0.000 0.441 170 D N 0.650 120.874 120.400 -0.292 0.000 2.144 170 D HA -0.122 4.508 4.640 -0.015 0.000 0.199 170 D C 1.684 177.740 176.300 -0.406 0.000 0.984 170 D CA 1.079 54.904 54.000 -0.293 0.000 0.834 170 D CB 0.033 40.682 40.800 -0.252 0.000 0.955 170 D HN 0.020 nan 8.370 nan 0.000 0.465 171 K N -0.388 119.615 120.400 -0.661 0.000 2.365 171 K HA 0.093 4.404 4.320 -0.015 0.000 0.197 171 K C 1.239 177.428 176.600 -0.686 0.000 1.042 171 K CA 0.711 56.465 56.287 -0.890 0.000 0.987 171 K CB 0.171 31.615 32.500 -1.760 0.000 0.779 171 K HN 0.214 nan 8.250 nan 0.000 0.484 172 G N 1.662 110.183 108.800 -0.465 0.000 2.176 172 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.252 172 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.252 172 G C -0.414 174.420 174.900 -0.111 0.000 1.024 172 G CA -0.079 44.880 45.100 -0.235 0.000 0.755 172 G HN 0.116 nan 8.290 nan 0.000 0.507 173 Y N -0.060 120.168 120.300 -0.121 0.000 2.346 173 Y HA 0.322 4.863 4.550 -0.014 0.000 0.330 173 Y C 1.043 176.905 175.900 -0.063 0.000 1.178 173 Y CA -1.337 56.709 58.100 -0.089 0.000 1.331 173 Y CB 0.667 39.066 38.460 -0.102 0.000 1.253 173 Y HN 0.254 nan 8.280 nan 0.000 0.529 174 N N 3.636 122.413 118.700 0.128 0.000 3.178 174 N HA 0.241 4.972 4.740 -0.015 0.000 0.300 174 N C -1.527 174.005 175.510 0.037 0.000 1.242 174 N CA 0.211 53.290 53.050 0.048 0.000 1.192 174 N CB -0.587 37.914 38.487 0.022 0.000 1.463 174 N HN 0.570 nan 8.380 nan 0.000 0.539 175 L N 0.953 122.211 121.223 0.058 0.000 2.371 175 L HA 0.610 4.941 4.340 -0.015 0.000 0.262 175 L C -0.252 176.658 176.870 0.067 0.000 1.006 175 L CA -1.080 53.795 54.840 0.058 0.000 0.818 175 L CB 2.245 44.343 42.059 0.066 0.000 1.354 175 L HN 0.202 nan 8.230 nan 0.000 0.415 176 R N 1.613 122.172 120.500 0.099 0.000 2.574 176 R HA 0.590 4.921 4.340 -0.015 0.000 0.288 176 R C -1.214 175.263 176.300 0.294 0.000 1.004 176 R CA -0.488 55.713 56.100 0.169 0.000 0.895 176 R CB 2.318 32.628 30.300 0.017 0.000 1.191 176 R HN 0.442 nan 8.270 nan 0.000 0.444 177 I N 2.041 122.814 120.570 0.339 0.000 2.428 177 I HA 0.436 4.597 4.170 -0.015 0.000 0.289 177 I C 0.073 176.388 176.117 0.329 0.000 1.019 177 I CA -0.304 61.202 61.300 0.343 0.000 1.351 177 I CB 1.576 39.761 38.000 0.309 0.000 1.412 177 I HN 0.603 nan 8.210 nan 0.000 0.513 178 A N 7.708 130.672 122.820 0.241 0.000 2.357 178 A HA 0.661 4.972 4.320 -0.015 0.000 0.295 178 A C -0.652 176.996 177.584 0.106 0.000 1.121 178 A CA -0.555 51.575 52.037 0.155 0.000 0.742 178 A CB 0.715 19.828 19.000 0.188 0.000 1.181 178 A HN 0.643 nan 8.150 nan 0.000 0.454 179 L N 1.367 122.648 121.223 0.096 0.000 2.395 179 L HA 0.447 4.778 4.340 -0.015 0.000 0.269 179 L C 0.672 177.613 176.870 0.118 0.000 1.133 179 L CA -0.177 54.726 54.840 0.106 0.000 0.812 179 L CB 1.103 43.232 42.059 0.116 0.000 1.125 179 L HN 0.838 nan 8.230 nan 0.000 0.452 180 E N 4.061 124.357 120.200 0.160 0.000 2.437 180 E HA 0.326 4.667 4.350 -0.015 0.000 0.238 180 E C -2.480 174.320 176.600 0.333 0.000 0.969 180 E CA -1.958 54.588 56.400 0.243 0.000 0.759 180 E CB 1.267 31.136 29.700 0.281 0.000 1.283 180 E HN 0.265 nan 8.360 nan 0.000 0.416 181 P HA 0.085 nan 4.420 nan 0.000 0.269 181 P C -1.127 176.355 177.300 0.302 0.000 1.215 181 P CA -0.049 63.178 63.100 0.212 0.000 0.780 181 P CB 0.672 32.473 31.700 0.169 0.000 0.898 182 K N 3.096 123.578 120.400 0.137 0.000 2.550 182 K HA 0.327 4.638 4.320 -0.015 0.000 0.252 182 K C -2.387 174.173 176.600 -0.066 0.000 0.943 182 K CA -1.783 54.487 56.287 -0.027 0.000 0.806 182 K CB 1.922 34.373 32.500 -0.082 0.000 1.289 182 K HN 0.036 nan 8.250 nan 0.000 0.435 183 P HA -0.156 nan 4.420 nan 0.000 0.208 183 P C -0.551 176.686 177.300 -0.106 0.000 1.195 183 P CA 1.173 64.225 63.100 -0.080 0.000 0.927 183 P CB -0.038 31.633 31.700 -0.048 0.000 0.778 184 N N -1.116 117.527 118.700 -0.095 0.000 2.831 184 N HA 0.223 4.954 4.740 -0.015 0.000 0.276 184 N C -0.954 174.512 175.510 -0.074 0.000 1.416 184 N CA -0.616 52.375 53.050 -0.099 0.000 0.799 184 N CB 1.942 40.382 38.487 -0.078 0.000 1.554 184 N HN 0.112 nan 8.380 nan 0.000 0.541 185 E N -0.720 119.440 120.200 -0.066 0.000 7.524 185 E HA -0.107 4.234 4.350 -0.015 0.000 0.404 185 E C -2.081 174.526 176.600 0.011 0.000 0.526 185 E CA -0.435 55.952 56.400 -0.022 0.000 0.977 185 E CB 0.151 29.859 29.700 0.013 0.000 0.947 185 E HN 0.484 nan 8.360 nan 0.000 0.263 186 P HA -0.109 nan 4.420 nan 0.000 0.217 186 P C 0.286 177.536 177.300 -0.085 0.000 1.150 186 P CA 0.931 64.013 63.100 -0.030 0.000 0.832 186 P CB 0.140 31.826 31.700 -0.024 0.000 0.787 187 R N 0.068 120.481 120.500 -0.145 0.000 2.698 187 R HA 0.179 4.510 4.340 -0.015 0.000 0.266 187 R C 1.971 178.168 176.300 -0.171 0.000 1.026 187 R CA 0.523 56.507 56.100 -0.192 0.000 1.102 187 R CB -1.196 28.935 30.300 -0.281 0.000 0.978 187 R HN 0.126 nan 8.270 nan 0.000 0.436 188 G N 1.190 109.877 108.800 -0.189 0.000 2.422 188 G HA2 -0.133 3.818 3.960 -0.015 0.000 0.218 188 G HA3 -0.133 3.818 3.960 -0.015 0.000 0.218 188 G C -0.197 174.608 174.900 -0.157 0.000 1.140 188 G CA 0.675 45.675 45.100 -0.165 0.000 0.775 188 G HN 0.483 nan 8.290 nan 0.000 0.545 189 D N -0.394 119.884 120.400 -0.204 0.000 2.365 189 D HA 0.303 4.934 4.640 -0.015 0.000 0.235 189 D C -0.699 175.410 176.300 -0.318 0.000 1.368 189 D CA -0.333 53.548 54.000 -0.198 0.000 1.001 189 D CB 1.516 42.230 40.800 -0.144 0.000 1.364 189 D HN 0.036 nan 8.370 nan 0.000 0.577 190 I N 2.263 122.661 120.570 -0.286 0.000 2.396 190 I HA 0.229 4.389 4.170 -0.015 0.000 0.292 190 I C 0.436 176.412 176.117 -0.234 0.000 0.999 190 I CA -0.586 60.495 61.300 -0.365 0.000 1.310 190 I CB 0.632 38.461 38.000 -0.286 0.000 1.404 190 I HN 0.100 nan 8.210 nan 0.000 0.496 191 F N 5.786 125.635 119.950 -0.168 0.000 2.563 191 F HA 0.127 4.646 4.527 -0.014 0.000 0.363 191 F C 0.904 176.589 175.800 -0.191 0.000 1.123 191 F CA -0.553 57.349 58.000 -0.163 0.000 1.307 191 F CB -0.128 38.779 39.000 -0.155 0.000 1.115 191 F HN 0.281 nan 8.300 nan 0.000 0.592 192 L N 2.951 124.193 121.223 0.032 0.000 3.664 192 L HA -0.211 4.120 4.340 -0.015 0.000 0.560 192 L C -1.581 175.244 176.870 -0.074 0.000 1.285 192 L CA -0.409 54.417 54.840 -0.023 0.000 0.864 192 L CB -1.217 40.795 42.059 -0.078 0.000 1.512 192 L HN 0.485 nan 8.230 nan 0.000 0.853 193 P HA -0.109 nan 4.420 nan 0.000 0.222 193 P C 0.736 178.002 177.300 -0.057 0.000 1.147 193 P CA 1.996 64.986 63.100 -0.184 0.000 0.790 193 P CB 0.183 31.712 31.700 -0.285 0.000 0.780 194 T N -5.724 108.846 114.554 0.026 0.000 2.841 194 T HA 0.351 4.692 4.350 -0.015 0.000 0.296 194 T C 1.031 175.871 174.700 0.235 0.000 1.166 194 T CA -0.705 61.505 62.100 0.183 0.000 1.007 194 T CB 1.410 70.421 68.868 0.238 0.000 1.253 194 T HN -0.281 nan 8.240 nan 0.000 0.511 195 V N 1.577 121.607 119.914 0.195 0.000 2.250 195 V HA -0.152 3.959 4.120 -0.015 0.000 0.253 195 V C 2.914 179.095 176.094 0.145 0.000 1.065 195 V CA 2.939 65.330 62.300 0.152 0.000 1.039 195 V CB -1.473 30.418 31.823 0.112 0.000 0.647 195 V HN 1.121 nan 8.190 nan 0.000 0.446 196 G N -1.358 107.525 108.800 0.140 0.000 2.476 196 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.218 196 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.218 196 G C 1.266 176.197 174.900 0.051 0.000 1.164 196 G CA 1.376 46.514 45.100 0.064 0.000 0.768 196 G HN 0.663 nan 8.290 nan 0.000 0.560 197 H N 0.153 119.272 119.070 0.082 0.000 2.387 197 H HA 0.042 4.589 4.556 -0.015 0.000 0.299 197 H C 2.778 178.180 175.328 0.122 0.000 1.090 197 H CA 1.204 57.306 56.048 0.091 0.000 1.332 197 H CB -0.380 29.425 29.762 0.071 0.000 1.386 197 H HN 0.373 nan 8.280 nan 0.000 0.516 198 G N 0.325 109.265 108.800 0.234 0.000 2.404 198 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.215 198 G HA3 -0.180 3.771 3.960 -0.015 0.000 0.215 198 G C 1.637 176.658 174.900 0.202 0.000 1.174 198 G CA 0.697 45.917 45.100 0.199 0.000 0.780 198 G HN 0.282 nan 8.290 nan 0.000 0.537 199 L N 0.716 122.019 121.223 0.134 0.000 2.046 199 L HA -0.081 4.250 4.340 -0.015 0.000 0.208 199 L C 3.436 180.359 176.870 0.089 0.000 1.077 199 L CA 1.099 55.992 54.840 0.088 0.000 0.747 199 L CB -0.456 41.645 42.059 0.071 0.000 0.896 199 L HN 0.313 nan 8.230 nan 0.000 0.432 200 A N -0.059 122.820 122.820 0.098 0.000 1.877 200 A HA -0.280 4.030 4.320 -0.015 0.000 0.216 200 A C 2.188 179.837 177.584 0.108 0.000 1.186 200 A CA 1.643 53.726 52.037 0.077 0.000 0.620 200 A CB -0.910 18.121 19.000 0.051 0.000 0.822 200 A HN 0.413 nan 8.150 nan 0.000 0.443 201 F N 0.891 120.860 119.950 0.033 0.000 2.126 201 F HA -0.195 4.326 4.527 -0.010 0.000 0.299 201 F C 1.896 177.713 175.800 0.028 0.000 1.096 201 F CA 1.790 59.812 58.000 0.037 0.000 1.255 201 F CB -0.279 38.757 39.000 0.061 0.000 0.997 201 F HN 0.194 nan 8.300 nan 0.000 0.479 202 I N 0.381 120.964 120.570 0.022 0.000 2.335 202 I HA -0.260 3.901 4.170 -0.015 0.000 0.251 202 I C 1.923 177.957 176.117 -0.138 0.000 1.129 202 I CA 1.200 62.452 61.300 -0.081 0.000 1.402 202 I CB -0.553 37.459 38.000 0.019 0.000 1.069 202 I HN 0.166 nan 8.210 nan 0.000 0.424 203 E N 0.501 120.641 120.200 -0.099 0.000 2.418 203 E HA -0.134 4.207 4.350 -0.015 0.000 0.197 203 E C 1.677 178.200 176.600 -0.129 0.000 1.026 203 E CA 0.639 56.986 56.400 -0.089 0.000 0.862 203 E CB -0.046 29.626 29.700 -0.048 0.000 0.799 203 E HN 0.563 nan 8.360 nan 0.000 0.518 204 Q N -0.166 119.506 119.800 -0.213 0.000 2.319 204 Q HA 0.195 4.526 4.340 -0.015 0.000 0.202 204 Q C 0.733 176.576 176.000 -0.261 0.000 0.896 204 Q CA 0.023 55.694 55.803 -0.220 0.000 0.942 204 Q CB 0.579 29.179 28.738 -0.230 0.000 1.083 204 Q HN 0.268 nan 8.270 nan 0.000 0.510 205 L N 0.992 122.042 121.223 -0.288 0.000 2.375 205 L HA 0.172 4.503 4.340 -0.015 0.000 0.271 205 L C 1.727 178.498 176.870 -0.166 0.000 1.107 205 L CA -0.189 54.513 54.840 -0.230 0.000 0.806 205 L CB 0.863 42.800 42.059 -0.203 0.000 1.146 205 L HN 0.086 nan 8.230 nan 0.000 0.447 206 E N 1.171 121.260 120.200 -0.186 0.000 2.152 206 E HA -0.133 4.208 4.350 -0.015 0.000 0.192 206 E C 0.471 176.821 176.600 -0.418 0.000 0.983 206 E CA 0.825 57.041 56.400 -0.306 0.000 0.818 206 E CB 0.324 29.787 29.700 -0.394 0.000 0.758 206 E HN 0.583 nan 8.360 nan 0.000 0.467 207 H N -1.047 118.012 119.070 -0.019 0.000 2.490 207 H HA 0.193 4.741 4.556 -0.013 0.000 0.285 207 H C 1.137 176.479 175.328 0.024 0.000 1.127 207 H CA 0.391 56.443 56.048 0.007 0.000 0.993 207 H CB 0.738 30.513 29.762 0.023 0.000 1.653 207 H HN 0.208 nan 8.280 nan 0.000 0.557 208 G N 1.121 109.951 108.800 0.050 0.000 2.498 208 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.219 208 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.219 208 G C 1.461 176.419 174.900 0.096 0.000 1.119 208 G CA 0.716 45.844 45.100 0.046 0.000 0.766 208 G HN 0.493 nan 8.290 nan 0.000 0.552 209 D N 1.305 121.768 120.400 0.104 0.000 2.263 209 D HA -0.157 4.474 4.640 -0.015 0.000 0.208 209 D C 2.103 178.523 176.300 0.199 0.000 0.971 209 D CA 1.009 55.085 54.000 0.125 0.000 0.867 209 D CB -0.323 40.529 40.800 0.087 0.000 0.929 209 D HN 0.622 nan 8.370 nan 0.000 0.492 210 I N -2.187 118.515 120.570 0.220 0.000 3.936 210 I HA 0.289 4.450 4.170 -0.015 0.000 0.330 210 I C -0.622 175.753 176.117 0.429 0.000 1.509 210 I CA -0.665 60.802 61.300 0.278 0.000 1.126 210 I CB 0.828 38.926 38.000 0.163 0.000 1.115 210 I HN -0.319 nan 8.210 nan 0.000 0.424 211 V N 1.700 121.822 119.914 0.348 0.000 2.495 211 V HA 0.885 4.996 4.120 -0.015 0.000 0.298 211 V C 0.579 176.557 176.094 -0.193 0.000 1.031 211 V CA -0.192 62.230 62.300 0.204 0.000 0.871 211 V CB 1.053 32.963 31.823 0.146 0.000 0.988 211 V HN 0.429 nan 8.190 nan 0.000 0.432 212 G N 3.424 111.833 108.800 -0.652 0.000 3.166 212 G HA2 0.791 4.741 3.960 -0.015 0.000 0.267 212 G HA3 0.791 4.741 3.960 -0.015 0.000 0.267 212 G C -1.363 173.254 174.900 -0.472 0.000 1.256 212 G CA -0.761 43.561 45.100 -1.296 0.000 0.859 212 G HN 0.525 nan 8.290 nan 0.000 0.590 213 L N -0.480 120.531 121.223 -0.355 0.000 2.303 213 L HA 0.558 4.889 4.340 -0.015 0.000 0.266 213 L C -0.720 176.178 176.870 0.048 0.000 1.011 213 L CA -0.902 53.899 54.840 -0.065 0.000 0.818 213 L CB 2.339 44.386 42.059 -0.020 0.000 1.326 213 L HN 0.584 nan 8.230 nan 0.000 0.435 214 N N 1.133 119.890 118.700 0.096 0.000 2.711 214 N HA 0.298 5.028 4.740 -0.015 0.000 0.263 214 N C -2.771 172.816 175.510 0.129 0.000 1.667 214 N CA -1.313 51.823 53.050 0.144 0.000 0.785 214 N CB 1.014 39.592 38.487 0.152 0.000 1.231 214 N HN 0.094 nan 8.380 nan 0.000 0.503 215 P HA 0.097 nan 4.420 nan 0.000 0.269 215 P C -0.773 176.662 177.300 0.225 0.000 1.215 215 P CA 0.271 63.503 63.100 0.219 0.000 0.780 215 P CB 0.754 32.580 31.700 0.211 0.000 0.898 216 E N 0.091 120.368 120.200 0.128 0.000 2.224 216 E HA 0.227 4.568 4.350 -0.015 0.000 0.265 216 E C 0.484 176.750 176.600 -0.556 0.000 0.878 216 E CA -0.455 55.769 56.400 -0.294 0.000 0.759 216 E CB 0.962 30.159 29.700 -0.837 0.000 1.164 216 E HN 0.252 nan 8.360 nan 0.000 0.414 217 T N 2.615 116.503 114.554 -1.108 0.000 2.597 217 T HA -0.217 4.124 4.350 -0.015 0.000 0.267 217 T C 1.600 175.983 174.700 -0.527 0.000 1.053 217 T CA 1.702 62.962 62.100 -1.401 0.000 1.165 217 T CB -0.452 67.952 68.868 -0.772 0.000 0.863 217 T HN 0.721 nan 8.240 nan 0.000 0.427 218 G N 0.346 108.966 108.800 -0.301 0.000 2.432 218 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.219 218 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.219 218 G C 1.258 176.186 174.900 0.046 0.000 1.135 218 G CA 0.804 45.842 45.100 -0.103 0.000 0.767 218 G HN 0.657 nan 8.290 nan 0.000 0.550 219 H N -0.054 118.952 119.070 -0.108 0.000 2.326 219 H HA -0.021 4.526 4.556 -0.015 0.000 0.301 219 H C 2.554 177.895 175.328 0.022 0.000 1.081 219 H CA 0.920 56.953 56.048 -0.026 0.000 1.334 219 H CB 0.315 30.085 29.762 0.013 0.000 1.385 219 H HN 0.233 nan 8.280 nan 0.000 0.504 220 E N 1.053 121.372 120.200 0.199 0.000 2.106 220 E HA -0.134 4.207 4.350 -0.015 0.000 0.192 220 E C 2.102 178.772 176.600 0.118 0.000 0.984 220 E CA 0.775 57.294 56.400 0.198 0.000 0.806 220 E CB -0.161 29.749 29.700 0.350 0.000 0.750 220 E HN 0.610 nan 8.360 nan 0.000 0.458 221 Q N -0.291 119.549 119.800 0.067 0.000 2.291 221 Q HA 0.042 4.373 4.340 -0.015 0.000 0.205 221 Q C 2.034 178.039 176.000 0.008 0.000 0.970 221 Q CA 0.709 56.528 55.803 0.026 0.000 0.876 221 Q CB -0.088 28.640 28.738 -0.016 0.000 0.935 221 Q HN 0.269 nan 8.270 nan 0.000 0.455 222 M N -0.605 119.002 119.600 0.011 0.000 2.476 222 M HA -0.040 4.431 4.480 -0.015 0.000 0.262 222 M C 1.650 177.952 176.300 0.003 0.000 1.079 222 M CA 0.796 56.091 55.300 -0.008 0.000 1.104 222 M CB 0.234 32.823 32.600 -0.018 0.000 1.409 222 M HN 0.132 nan 8.290 nan 0.000 0.467 223 A N -0.600 122.234 122.820 0.023 0.000 2.308 223 A HA 0.468 4.779 4.320 -0.015 0.000 0.217 223 A C 1.591 179.192 177.584 0.029 0.000 1.216 223 A CA 0.548 52.601 52.037 0.028 0.000 0.864 223 A CB -0.445 18.583 19.000 0.047 0.000 0.902 223 A HN 0.570 nan 8.150 nan 0.000 0.499 224 G N -0.762 108.052 108.800 0.023 0.000 2.155 224 G HA2 -0.238 3.713 3.960 -0.015 0.000 0.257 224 G HA3 -0.238 3.713 3.960 -0.015 0.000 0.257 224 G C 0.178 175.090 174.900 0.020 0.000 0.983 224 G CA 0.604 45.712 45.100 0.015 0.000 0.676 224 G HN 0.460 nan 8.290 nan 0.000 0.528 225 L N -0.149 121.101 121.223 0.044 0.000 2.454 225 L HA 0.408 4.739 4.340 -0.015 0.000 0.256 225 L C 0.847 177.744 176.870 0.046 0.000 1.136 225 L CA -1.019 53.851 54.840 0.050 0.000 0.804 225 L CB 0.556 42.667 42.059 0.087 0.000 1.181 225 L HN 0.139 nan 8.230 nan 0.000 0.469 226 N N 0.526 119.230 118.700 0.006 0.000 2.420 226 N HA 0.009 4.740 4.740 -0.015 0.000 0.249 226 N C 0.507 176.067 175.510 0.083 0.000 1.033 226 N CA -0.066 52.955 53.050 -0.048 0.000 0.944 226 N CB 0.752 39.024 38.487 -0.358 0.000 1.113 226 N HN 0.508 nan 8.380 nan 0.000 0.502 227 F N 3.806 123.753 119.950 -0.004 0.000 2.095 227 F HA -0.178 4.341 4.527 -0.015 0.000 0.298 227 F C 2.065 177.902 175.800 0.062 0.000 1.104 227 F CA 1.613 59.636 58.000 0.039 0.000 1.232 227 F CB -0.478 38.551 39.000 0.049 0.000 0.987 227 F HN 0.450 nan 8.300 nan 0.000 0.475 228 T N -0.948 113.632 114.554 0.042 0.000 2.720 228 T HA -0.263 4.078 4.350 -0.015 0.000 0.268 228 T C 1.817 176.547 174.700 0.049 0.000 1.037 228 T CA 2.013 64.112 62.100 -0.002 0.000 1.144 228 T CB -0.797 68.139 68.868 0.113 0.000 0.864 228 T HN 0.512 nan 8.240 nan 0.000 0.444 229 H N 0.052 119.083 119.070 -0.065 0.000 2.387 229 H HA -0.020 4.528 4.556 -0.015 0.000 0.299 229 H C 2.692 177.974 175.328 -0.076 0.000 1.090 229 H CA 0.625 56.636 56.048 -0.062 0.000 1.332 229 H CB -0.264 29.464 29.762 -0.057 0.000 1.386 229 H HN 0.434 nan 8.280 nan 0.000 0.516 230 G N 1.659 110.473 108.800 0.024 0.000 2.433 230 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.216 230 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.216 230 G C 1.774 176.606 174.900 -0.113 0.000 1.186 230 G CA 1.093 46.171 45.100 -0.037 0.000 0.779 230 G HN 0.509 nan 8.290 nan 0.000 0.543 231 I N -0.795 119.594 120.570 -0.302 0.000 2.361 231 I HA 0.079 4.240 4.170 -0.015 0.000 0.251 231 I C 2.812 178.897 176.117 -0.055 0.000 1.133 231 I CA 1.343 62.478 61.300 -0.274 0.000 1.413 231 I CB -0.447 37.250 38.000 -0.505 0.000 1.073 231 I HN 0.150 nan 8.210 nan 0.000 0.424 232 A N 1.012 123.839 122.820 0.012 0.000 1.902 232 A HA -0.278 4.033 4.320 -0.015 0.000 0.217 232 A C 2.480 180.187 177.584 0.204 0.000 1.181 232 A CA 2.108 54.271 52.037 0.211 0.000 0.623 232 A CB -0.840 18.278 19.000 0.196 0.000 0.818 232 A HN 0.666 nan 8.150 nan 0.000 0.443 233 Q N -0.849 119.002 119.800 0.085 0.000 2.167 233 Q HA -0.049 4.282 4.340 -0.015 0.000 0.202 233 Q C 2.132 178.263 176.000 0.217 0.000 0.970 233 Q CA 1.214 57.089 55.803 0.120 0.000 0.855 233 Q CB -0.278 28.483 28.738 0.038 0.000 0.911 233 Q HN 0.626 nan 8.270 nan 0.000 0.438 234 A N 0.531 123.429 122.820 0.130 0.000 1.929 234 A HA -0.110 4.201 4.320 -0.015 0.000 0.216 234 A C 1.964 179.642 177.584 0.156 0.000 1.176 234 A CA 0.709 52.810 52.037 0.107 0.000 0.628 234 A CB -0.510 18.509 19.000 0.031 0.000 0.816 234 A HN 0.458 nan 8.150 nan 0.000 0.444 235 L N -2.309 119.038 121.223 0.208 0.000 2.027 235 L HA -0.159 4.172 4.340 -0.015 0.000 0.206 235 L C 2.463 179.519 176.870 0.310 0.000 1.074 235 L CA 1.510 56.514 54.840 0.274 0.000 0.745 235 L CB -0.328 41.947 42.059 0.360 0.000 0.898 235 L HN 0.758 nan 8.230 nan 0.000 0.433 236 W N 0.597 121.959 121.300 0.104 0.000 2.342 236 W HA -0.256 4.397 4.660 -0.011 0.000 0.297 236 W C 2.195 178.719 176.519 0.009 0.000 1.213 236 W CA 1.787 59.130 57.345 -0.004 0.000 1.251 236 W CB -0.115 29.291 29.460 -0.090 0.000 1.136 236 W HN 0.130 nan 8.180 nan 0.000 0.526 237 A N -0.122 122.765 122.820 0.111 0.000 2.238 237 A HA 0.042 4.353 4.320 -0.015 0.000 0.208 237 A C 0.758 178.323 177.584 -0.032 0.000 1.177 237 A CA 0.986 52.980 52.037 -0.072 0.000 0.804 237 A CB -0.622 18.409 19.000 0.053 0.000 0.823 237 A HN 0.430 nan 8.150 nan 0.000 0.482 238 E N -1.195 119.034 120.200 0.048 0.000 2.416 238 E HA -0.171 4.170 4.350 -0.015 0.000 0.249 238 E C -0.226 176.488 176.600 0.190 0.000 1.124 238 E CA 0.552 57.021 56.400 0.114 0.000 0.732 238 E CB -0.800 28.938 29.700 0.063 0.000 1.286 238 E HN 0.418 nan 8.360 nan 0.000 0.394 239 K N 0.139 120.617 120.400 0.130 0.000 2.469 239 K HA 0.149 4.460 4.320 -0.015 0.000 0.204 239 K C 0.053 176.634 176.600 -0.032 0.000 1.047 239 K CA -0.372 55.895 56.287 -0.034 0.000 1.072 239 K CB 0.492 32.913 32.500 -0.133 0.000 0.863 239 K HN 0.080 nan 8.250 nan 0.000 0.530 240 L N 2.204 123.555 121.223 0.214 0.000 2.399 240 L HA 0.216 4.547 4.340 -0.015 0.000 0.257 240 L C 0.370 177.551 176.870 0.518 0.000 1.236 240 L CA 0.046 55.022 54.840 0.226 0.000 1.144 240 L CB -0.521 41.622 42.059 0.140 0.000 1.379 240 L HN -0.086 nan 8.230 nan 0.000 0.414 241 F N 1.691 121.755 119.950 0.190 0.000 2.293 241 F HA 0.103 4.619 4.527 -0.017 0.000 0.297 241 F C 1.422 177.432 175.800 0.351 0.000 1.089 241 F CA 0.368 58.505 58.000 0.228 0.000 1.377 241 F CB -0.526 38.575 39.000 0.170 0.000 1.051 241 F HN 0.513 nan 8.300 nan 0.000 0.511 242 H N -2.054 117.231 119.070 0.359 0.000 2.933 242 H HA 0.525 5.072 4.556 -0.015 0.000 0.310 242 H C -1.376 173.980 175.328 0.047 0.000 1.351 242 H CA -0.770 55.428 56.048 0.249 0.000 1.137 242 H CB 2.270 32.121 29.762 0.148 0.000 1.853 242 H HN -0.085 nan 8.280 nan 0.000 0.539 243 I N 1.718 122.188 120.570 -0.167 0.000 2.743 243 I HA 0.140 4.301 4.170 -0.015 0.000 0.292 243 I C -1.668 174.427 176.117 -0.037 0.000 1.343 243 I CA -0.553 60.674 61.300 -0.122 0.000 1.038 243 I CB 2.163 39.948 38.000 -0.359 0.000 1.311 243 I HN 0.450 nan 8.210 nan 0.000 0.426 244 D N 7.637 128.057 120.400 0.034 0.000 2.381 244 D HA 0.525 5.156 4.640 -0.015 0.000 0.235 244 D C -0.874 175.335 176.300 -0.151 0.000 1.068 244 D CA 0.096 54.106 54.000 0.017 0.000 0.832 244 D CB 1.873 42.679 40.800 0.010 0.000 1.101 244 D HN 0.303 nan 8.370 nan 0.000 0.515 245 L N 3.489 124.563 121.223 -0.248 0.000 2.307 245 L HA 0.546 4.877 4.340 -0.015 0.000 0.284 245 L C 0.247 177.092 176.870 -0.041 0.000 1.023 245 L CA -0.734 53.934 54.840 -0.287 0.000 0.810 245 L CB 0.957 42.618 42.059 -0.663 0.000 1.231 245 L HN 0.419 nan 8.230 nan 0.000 0.423 246 N N 1.508 120.251 118.700 0.072 0.000 3.387 246 N HA 0.472 5.203 4.740 -0.015 0.000 0.294 246 N C -1.036 174.552 175.510 0.129 0.000 1.519 246 N CA -0.629 52.498 53.050 0.127 0.000 0.875 246 N CB 1.302 39.807 38.487 0.030 0.000 1.657 246 N HN 0.468 nan 8.380 nan 0.000 0.527 247 G N -1.173 107.654 108.800 0.045 0.000 2.452 247 G HA2 0.551 4.502 3.960 -0.015 0.000 0.324 247 G HA3 0.551 4.502 3.960 -0.015 0.000 0.324 247 G C -1.518 173.355 174.900 -0.044 0.000 1.214 247 G CA -0.253 44.847 45.100 -0.001 0.000 0.947 247 G HN 0.667 nan 8.290 nan 0.000 0.478 248 Q N 0.406 120.166 119.800 -0.067 0.000 2.289 248 Q HA 0.458 4.789 4.340 -0.015 0.000 0.270 248 Q C -0.569 175.378 176.000 -0.088 0.000 1.038 248 Q CA -0.559 55.185 55.803 -0.099 0.000 0.812 248 Q CB 1.546 30.223 28.738 -0.101 0.000 1.300 248 Q HN 0.507 nan 8.270 nan 0.000 0.427 249 R N 2.757 123.193 120.500 -0.106 0.000 3.301 249 R HA 0.648 4.979 4.340 -0.015 0.000 0.286 249 R C -0.367 175.883 176.300 -0.083 0.000 1.386 249 R CA 0.136 56.188 56.100 -0.081 0.000 1.607 249 R CB 0.644 30.904 30.300 -0.067 0.000 1.305 249 R HN 0.922 nan 8.270 nan 0.000 0.637 250 G N 0.962 109.718 108.800 -0.074 0.000 2.541 250 G HA2 -0.176 3.775 3.960 -0.015 0.000 0.686 250 G HA3 -0.176 3.775 3.960 -0.015 0.000 0.686 250 G C -0.491 174.369 174.900 -0.067 0.000 1.286 250 G CA -1.137 43.927 45.100 -0.059 0.000 0.894 250 G HN 0.302 nan 8.290 nan 0.000 0.575 251 I N 2.150 122.695 120.570 -0.041 0.000 2.293 251 I HA 0.354 4.515 4.170 -0.015 0.000 0.299 251 I C 0.874 176.977 176.117 -0.023 0.000 1.153 251 I CA 0.283 61.565 61.300 -0.030 0.000 1.302 251 I CB -0.303 37.689 38.000 -0.012 0.000 1.460 251 I HN 0.758 nan 8.210 nan 0.000 0.552 252 K N 5.059 125.432 120.400 -0.046 0.000 2.491 252 K HA 0.315 4.626 4.320 -0.015 0.000 0.275 252 K C -0.769 175.819 176.600 -0.021 0.000 0.982 252 K CA -0.999 55.287 56.287 -0.002 0.000 0.794 252 K CB 0.649 33.146 32.500 -0.004 0.000 1.488 252 K HN 0.135 nan 8.250 nan 0.000 0.360 253 Y N 0.651 120.953 120.300 0.003 0.000 2.683 253 Y HA 0.125 4.665 4.550 -0.015 0.000 0.340 253 Y C 0.156 176.050 175.900 -0.009 0.000 1.245 253 Y CA -0.422 57.679 58.100 0.002 0.000 1.485 253 Y CB 0.312 38.786 38.460 0.023 0.000 1.328 253 Y HN 0.611 nan 8.280 nan 0.000 0.603 254 E N 3.170 123.346 120.200 -0.041 0.000 2.406 254 E HA -0.066 4.275 4.350 -0.015 0.000 0.258 254 E C 0.149 176.636 176.600 -0.187 0.000 1.043 254 E CA 0.084 56.405 56.400 -0.132 0.000 0.929 254 E CB 0.570 30.246 29.700 -0.039 0.000 0.969 254 E HN 0.922 nan 8.360 nan 0.000 0.462 255 Q N 3.365 122.958 119.800 -0.344 0.000 2.165 255 Q HA -0.041 4.290 4.340 -0.015 0.000 0.197 255 Q C -0.289 175.641 176.000 -0.117 0.000 0.952 255 Q CA 0.296 55.947 55.803 -0.252 0.000 0.848 255 Q CB 0.272 28.829 28.738 -0.302 0.000 0.931 255 Q HN 0.664 nan 8.270 nan 0.000 0.470 256 E N 0.924 121.059 120.200 -0.109 0.000 2.252 256 E HA -0.199 4.142 4.350 -0.015 0.000 0.218 256 E C -0.901 175.702 176.600 0.005 0.000 1.253 256 E CA -0.171 56.188 56.400 -0.068 0.000 0.705 256 E CB -1.497 28.123 29.700 -0.134 0.000 1.172 256 E HN 0.306 nan 8.360 nan 0.000 0.369 257 L N -0.453 120.782 121.223 0.020 0.000 2.479 257 L HA 0.279 4.610 4.340 -0.015 0.000 0.248 257 L C 1.149 178.050 176.870 0.052 0.000 1.205 257 L CA -0.779 54.101 54.840 0.067 0.000 0.817 257 L CB 0.326 42.419 42.059 0.058 0.000 1.162 257 L HN -0.092 nan 8.230 nan 0.000 0.486 258 V N 0.872 120.731 119.914 -0.090 0.000 2.763 258 V HA -0.141 3.970 4.120 -0.015 0.000 0.306 258 V C 0.204 176.149 176.094 -0.248 0.000 1.059 258 V CA 0.017 62.064 62.300 -0.422 0.000 1.138 258 V CB 0.310 31.587 31.823 -0.911 0.000 0.940 258 V HN 0.364 nan 8.190 nan 0.000 0.489 259 F N 4.239 123.996 119.950 -0.321 0.000 2.602 259 F HA 0.458 4.976 4.527 -0.015 0.000 0.385 259 F C 1.226 176.979 175.800 -0.079 0.000 1.063 259 F CA 0.851 58.784 58.000 -0.111 0.000 1.233 259 F CB 0.118 39.155 39.000 0.062 0.000 1.067 259 F HN 0.788 nan 8.300 nan 0.000 0.564 260 G N 4.414 112.818 108.800 -0.660 0.000 2.194 260 G HA2 -0.313 3.638 3.960 -0.015 0.000 0.236 260 G HA3 -0.313 3.638 3.960 -0.015 0.000 0.236 260 G C 0.962 175.818 174.900 -0.074 0.000 0.987 260 G CA 0.296 45.101 45.100 -0.491 0.000 0.635 260 G HN 0.819 nan 8.290 nan 0.000 0.520 261 H N 0.497 119.443 119.070 -0.207 0.000 2.539 261 H HA 0.322 4.869 4.556 -0.015 0.000 0.269 261 H C 2.068 177.331 175.328 -0.108 0.000 0.980 261 H CA 0.291 56.261 56.048 -0.129 0.000 1.152 261 H CB 0.622 30.329 29.762 -0.091 0.000 1.407 261 H HN 0.491 nan 8.280 nan 0.000 0.564 262 G N 0.100 108.890 108.800 -0.017 0.000 3.198 262 G HA2 -0.084 3.866 3.960 -0.015 0.000 0.203 262 G HA3 -0.084 3.866 3.960 -0.015 0.000 0.203 262 G C -0.266 174.596 174.900 -0.063 0.000 1.950 262 G CA -0.240 44.833 45.100 -0.045 0.000 0.798 262 G HN 0.113 nan 8.290 nan 0.000 0.720 263 D N 0.987 121.351 120.400 -0.060 0.000 2.374 263 D HA 0.153 4.784 4.640 -0.015 0.000 0.240 263 D C 1.366 177.632 176.300 -0.057 0.000 1.229 263 D CA -0.472 53.502 54.000 -0.044 0.000 0.895 263 D CB 1.285 42.075 40.800 -0.016 0.000 1.046 263 D HN 0.008 nan 8.370 nan 0.000 0.498 264 L N 3.997 125.179 121.223 -0.068 0.000 1.994 264 L HA -0.154 4.177 4.340 -0.015 0.000 0.208 264 L C 2.132 178.991 176.870 -0.020 0.000 1.071 264 L CA 1.899 56.688 54.840 -0.084 0.000 0.745 264 L CB -0.832 41.169 42.059 -0.097 0.000 0.892 264 L HN 0.378 nan 8.230 nan 0.000 0.431 265 T N -1.676 112.892 114.554 0.023 0.000 2.788 265 T HA -0.182 4.159 4.350 -0.015 0.000 0.268 265 T C 2.096 176.979 174.700 0.304 0.000 1.044 265 T CA 1.488 63.669 62.100 0.135 0.000 1.139 265 T CB -0.395 68.549 68.868 0.127 0.000 0.867 265 T HN 0.422 nan 8.240 nan 0.000 0.454 266 S N 0.935 116.749 115.700 0.191 0.000 2.356 266 S HA -0.058 4.403 4.470 -0.015 0.000 0.223 266 S C 2.439 177.182 174.600 0.238 0.000 1.032 266 S CA 1.246 59.576 58.200 0.217 0.000 1.005 266 S CB -0.580 62.696 63.200 0.127 0.000 0.867 266 S HN 0.527 nan 8.310 nan 0.000 0.449 267 A N 0.859 123.748 122.820 0.115 0.000 1.883 267 A HA -0.069 4.242 4.320 -0.015 0.000 0.217 267 A C 1.984 179.627 177.584 0.099 0.000 1.186 267 A CA 1.839 53.897 52.037 0.035 0.000 0.624 267 A CB -1.207 17.533 19.000 -0.433 0.000 0.822 267 A HN 0.691 nan 8.150 nan 0.000 0.444 268 F N -0.334 119.560 119.950 -0.094 0.000 2.095 268 F HA -0.193 4.325 4.527 -0.015 0.000 0.298 268 F C 1.839 177.517 175.800 -0.202 0.000 1.104 268 F CA 1.887 59.765 58.000 -0.204 0.000 1.232 268 F CB -0.483 38.314 39.000 -0.339 0.000 0.987 268 F HN 0.196 nan 8.300 nan 0.000 0.475 269 F N 0.187 120.102 119.950 -0.058 0.000 2.325 269 F HA -0.104 4.414 4.527 -0.015 0.000 0.299 269 F C 2.499 178.250 175.800 -0.082 0.000 1.090 269 F CA 1.577 59.501 58.000 -0.126 0.000 1.392 269 F CB -1.182 37.841 39.000 0.038 0.000 1.053 269 F HN -0.089 nan 8.300 nan 0.000 0.521 270 T N -0.524 114.136 114.554 0.176 0.000 2.737 270 T HA -0.120 4.221 4.350 -0.015 0.000 0.265 270 T C 2.276 177.006 174.700 0.050 0.000 1.038 270 T CA 1.419 63.620 62.100 0.168 0.000 1.144 270 T CB -0.463 68.627 68.868 0.370 0.000 0.866 270 T HN -0.003 nan 8.240 nan 0.000 0.434 271 V N 1.824 121.730 119.914 -0.013 0.000 2.407 271 V HA -0.179 3.932 4.120 -0.015 0.000 0.248 271 V C 2.313 178.291 176.094 -0.195 0.000 1.055 271 V CA 2.019 64.220 62.300 -0.166 0.000 1.049 271 V CB -0.690 30.912 31.823 -0.368 0.000 0.662 271 V HN 0.541 nan 8.190 nan 0.000 0.455 272 D N 0.004 120.222 120.400 -0.303 0.000 2.116 272 D HA -0.228 4.403 4.640 -0.015 0.000 0.193 272 D C 1.972 178.194 176.300 -0.131 0.000 0.998 272 D CA 1.604 55.440 54.000 -0.274 0.000 0.836 272 D CB -0.135 40.444 40.800 -0.368 0.000 0.951 272 D HN 0.290 nan 8.370 nan 0.000 0.449 273 L N 0.190 121.351 121.223 -0.103 0.000 2.027 273 L HA -0.004 4.327 4.340 -0.015 0.000 0.206 273 L C 2.110 178.883 176.870 -0.161 0.000 1.074 273 L CA 1.483 56.221 54.840 -0.170 0.000 0.745 273 L CB -0.720 41.239 42.059 -0.167 0.000 0.898 273 L HN 0.234 nan 8.230 nan 0.000 0.433 274 L N -0.706 120.477 121.223 -0.066 0.000 2.046 274 L HA -0.161 4.170 4.340 -0.015 0.000 0.208 274 L C 2.609 179.505 176.870 0.043 0.000 1.077 274 L CA 1.197 56.056 54.840 0.031 0.000 0.747 274 L CB -0.622 41.520 42.059 0.139 0.000 0.896 274 L HN 0.320 nan 8.230 nan 0.000 0.432 275 E N -0.331 119.876 120.200 0.012 0.000 2.075 275 E HA -0.051 4.290 4.350 -0.015 0.000 0.190 275 E C 1.817 178.406 176.600 -0.019 0.000 0.969 275 E CA 0.715 57.124 56.400 0.015 0.000 0.815 275 E CB -0.223 29.485 29.700 0.013 0.000 0.776 275 E HN 0.448 nan 8.360 nan 0.000 0.457 276 N N 0.318 118.988 118.700 -0.050 0.000 2.415 276 N HA 0.028 4.759 4.740 -0.015 0.000 0.176 276 N C 1.162 176.636 175.510 -0.060 0.000 1.042 276 N CA 0.942 53.966 53.050 -0.043 0.000 0.902 276 N CB 0.748 39.211 38.487 -0.041 0.000 0.986 276 N HN 0.185 nan 8.380 nan 0.000 0.447 277 G N 0.887 109.602 108.800 -0.141 0.000 2.562 277 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.250 277 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.250 277 G C -0.727 173.987 174.900 -0.309 0.000 1.269 277 G CA -0.425 44.519 45.100 -0.260 0.000 0.919 277 G HN 0.146 nan 8.290 nan 0.000 0.574 278 F N 1.517 121.504 119.950 0.063 0.000 2.394 278 F HA 0.515 5.033 4.527 -0.015 0.000 0.340 278 F C -0.584 175.259 175.800 0.071 0.000 1.105 278 F CA -1.477 56.559 58.000 0.058 0.000 1.124 278 F CB 1.415 40.452 39.000 0.061 0.000 1.145 278 F HN 0.168 nan 8.300 nan 0.000 0.505 279 P HA -0.192 nan 4.420 nan 0.000 0.216 279 P C 0.667 178.152 177.300 0.308 0.000 1.154 279 P CA 1.483 64.713 63.100 0.216 0.000 0.865 279 P CB 0.200 31.930 31.700 0.050 0.000 0.789 280 N N -0.613 118.244 118.700 0.262 0.000 2.313 280 N HA 0.164 4.894 4.740 -0.015 0.000 0.207 280 N C 0.887 176.506 175.510 0.182 0.000 1.141 280 N CA 0.873 54.069 53.050 0.244 0.000 0.830 280 N CB 0.295 38.896 38.487 0.189 0.000 1.008 280 N HN 0.146 nan 8.380 nan 0.000 0.481 281 G N -0.466 108.458 108.800 0.206 0.000 2.710 281 G HA2 0.231 4.182 3.960 -0.015 0.000 0.668 281 G HA3 0.231 4.182 3.960 -0.015 0.000 0.668 281 G C -0.139 174.899 174.900 0.229 0.000 1.320 281 G CA -0.499 44.709 45.100 0.180 0.000 0.860 281 G HN 0.623 nan 8.290 nan 0.000 0.538 282 G N -0.959 107.964 108.800 0.206 0.000 2.347 282 G HA2 0.566 4.517 3.960 -0.015 0.000 0.341 282 G HA3 0.566 4.517 3.960 -0.015 0.000 0.341 282 G C -2.469 172.589 174.900 0.263 0.000 1.287 282 G CA 0.498 45.743 45.100 0.242 0.000 0.984 282 G HN 1.612 nan 8.290 nan 0.000 0.526 283 P HA 0.521 nan 4.420 nan 0.000 0.274 283 P C -0.837 176.590 177.300 0.211 0.000 1.237 283 P CA 0.007 63.237 63.100 0.216 0.000 0.793 283 P CB 1.107 32.928 31.700 0.201 0.000 0.977 284 K N 0.215 120.688 120.400 0.122 0.000 2.435 284 K HA 0.301 4.612 4.320 -0.015 0.000 0.251 284 K C -1.029 175.634 176.600 0.106 0.000 0.954 284 K CA -0.811 55.520 56.287 0.074 0.000 0.820 284 K CB 1.679 34.197 32.500 0.031 0.000 1.292 284 K HN 0.374 nan 8.250 nan 0.000 0.436 285 Y N 1.788 122.076 120.300 -0.021 0.000 2.393 285 Y HA 0.024 4.565 4.550 -0.016 0.000 0.338 285 Y C 1.010 176.885 175.900 -0.041 0.000 1.029 285 Y CA 0.329 58.418 58.100 -0.018 0.000 1.239 285 Y CB 0.768 39.211 38.460 -0.029 0.000 1.170 285 Y HN 0.756 nan 8.280 nan 0.000 0.515 286 T N 1.295 115.500 114.554 -0.582 0.000 3.014 286 T HA 0.299 4.640 4.350 -0.015 0.000 0.250 286 T C 1.100 175.313 174.700 -0.812 0.000 1.060 286 T CA 0.245 62.020 62.100 -0.543 0.000 1.040 286 T CB -0.399 68.284 68.868 -0.309 0.000 0.971 286 T HN 0.755 nan 8.240 nan 0.000 0.497 287 G N 2.769 110.748 108.800 -1.368 0.000 2.744 287 G HA2 0.427 4.378 3.960 -0.015 0.000 0.257 287 G HA3 0.427 4.378 3.960 -0.015 0.000 0.257 287 G C -2.621 171.903 174.900 -0.628 0.000 1.244 287 G CA -1.025 43.527 45.100 -0.914 0.000 0.916 287 G HN 0.254 nan 8.290 nan 0.000 0.564 288 P HA 0.291 nan 4.420 nan 0.000 0.274 288 P C -0.451 176.750 177.300 -0.166 0.000 1.231 288 P CA -0.379 62.599 63.100 -0.203 0.000 0.790 288 P CB 0.611 32.275 31.700 -0.060 0.000 0.951 289 R N 1.494 121.856 120.500 -0.229 0.000 2.565 289 R HA 0.182 4.513 4.340 -0.015 0.000 0.286 289 R C 0.147 176.076 176.300 -0.618 0.000 1.256 289 R CA -0.124 55.729 56.100 -0.411 0.000 1.238 289 R CB -1.044 28.945 30.300 -0.519 0.000 1.153 289 R HN 0.512 nan 8.270 nan 0.000 0.553 290 H N 3.203 121.905 119.070 -0.613 0.000 2.620 290 H HA 0.157 4.704 4.556 -0.015 0.000 0.313 290 H C -0.781 174.132 175.328 -0.692 0.000 1.075 290 H CA -0.334 55.400 56.048 -0.523 0.000 1.397 290 H CB 0.511 30.182 29.762 -0.153 0.000 1.446 290 H HN 0.208 nan 8.280 nan 0.000 0.493 291 F N 3.446 122.875 119.950 -0.869 0.000 2.404 291 F HA 0.112 4.630 4.527 -0.014 0.000 0.354 291 F C 0.423 175.837 175.800 -0.643 0.000 1.122 291 F CA -0.787 56.793 58.000 -0.699 0.000 1.080 291 F CB 1.160 39.686 39.000 -0.790 0.000 1.131 291 F HN 0.541 nan 8.300 nan 0.000 0.471 292 D N 3.988 124.296 120.400 -0.153 0.000 2.434 292 D HA 0.214 4.845 4.640 -0.015 0.000 0.275 292 D C -1.028 175.323 176.300 0.084 0.000 1.172 292 D CA -0.221 53.752 54.000 -0.045 0.000 0.916 292 D CB 0.067 40.923 40.800 0.094 0.000 1.041 292 D HN 0.323 nan 8.370 nan 0.000 0.501 293 Y N -0.291 119.936 120.300 -0.121 0.000 2.857 293 Y HA 0.742 5.282 4.550 -0.015 0.000 0.318 293 Y C -1.265 174.552 175.900 -0.138 0.000 1.313 293 Y CA -1.406 56.626 58.100 -0.113 0.000 1.117 293 Y CB 1.075 39.481 38.460 -0.089 0.000 1.344 293 Y HN -0.124 nan 8.280 nan 0.000 0.525 294 K N 1.010 121.045 120.400 -0.608 0.000 2.553 294 K HA 0.416 4.727 4.320 -0.015 0.000 0.250 294 K C -3.153 173.279 176.600 -0.280 0.000 0.953 294 K CA -1.908 54.001 56.287 -0.631 0.000 0.800 294 K CB 2.455 34.455 32.500 -0.832 0.000 1.243 294 K HN 0.357 nan 8.250 nan 0.000 0.435 295 P HA 0.065 nan 4.420 nan 0.000 0.271 295 P C -0.827 176.608 177.300 0.226 0.000 1.233 295 P CA -0.113 63.027 63.100 0.067 0.000 0.764 295 P CB 0.733 32.401 31.700 -0.054 0.000 0.825 296 S N 3.341 119.156 115.700 0.192 0.000 2.593 296 S HA -0.099 4.362 4.470 -0.015 0.000 0.300 296 S C 1.650 176.365 174.600 0.191 0.000 1.267 296 S CA -0.138 58.203 58.200 0.235 0.000 1.065 296 S CB 0.138 63.425 63.200 0.145 0.000 0.807 296 S HN 0.522 nan 8.310 nan 0.000 0.499 297 R N 1.797 122.437 120.500 0.234 0.000 2.355 297 R HA -0.117 4.214 4.340 -0.015 0.000 0.219 297 R C 1.349 177.621 176.300 -0.046 0.000 1.107 297 R CA 1.689 57.770 56.100 -0.033 0.000 1.021 297 R CB -1.151 29.084 30.300 -0.108 0.000 0.852 297 R HN 0.723 nan 8.270 nan 0.000 0.475 298 T N -2.599 111.961 114.554 0.009 0.000 3.055 298 T HA 0.014 4.355 4.350 -0.015 0.000 0.265 298 T C 0.002 174.688 174.700 -0.023 0.000 1.111 298 T CA 0.290 62.387 62.100 -0.004 0.000 1.118 298 T CB -0.031 68.849 68.868 0.019 0.000 0.909 298 T HN 0.159 nan 8.240 nan 0.000 0.501 299 D N 0.924 121.304 120.400 -0.034 0.000 2.229 299 D HA 0.611 5.242 4.640 -0.015 0.000 0.249 299 D C 0.678 176.910 176.300 -0.115 0.000 1.027 299 D CA -0.251 53.718 54.000 -0.051 0.000 0.923 299 D CB 1.181 41.961 40.800 -0.033 0.000 1.174 299 D HN 0.292 nan 8.370 nan 0.000 0.443 300 G N -0.452 108.294 108.800 -0.089 0.000 2.510 300 G HA2 0.076 4.027 3.960 -0.015 0.000 0.280 300 G HA3 0.076 4.027 3.960 -0.015 0.000 0.280 300 G C 0.187 174.980 174.900 -0.179 0.000 1.386 300 G CA -0.183 44.852 45.100 -0.108 0.000 1.047 300 G HN 0.479 nan 8.290 nan 0.000 0.527 301 Y N -0.348 119.924 120.300 -0.046 0.000 2.256 301 Y HA -0.113 4.428 4.550 -0.015 0.000 0.288 301 Y C 2.712 178.584 175.900 -0.047 0.000 1.155 301 Y CA 1.814 59.861 58.100 -0.089 0.000 1.203 301 Y CB 0.150 38.640 38.460 0.051 0.000 0.980 301 Y HN 0.342 nan 8.280 nan 0.000 0.530 302 D N -1.036 119.481 120.400 0.195 0.000 2.117 302 D HA -0.144 4.487 4.640 -0.015 0.000 0.197 302 D C 2.410 178.773 176.300 0.106 0.000 0.987 302 D CA 1.459 55.589 54.000 0.217 0.000 0.829 302 D CB -0.743 40.148 40.800 0.152 0.000 0.961 302 D HN 0.420 nan 8.370 nan 0.000 0.460 303 G N 0.653 109.459 108.800 0.010 0.000 2.422 303 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.218 303 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.218 303 G C 1.883 176.735 174.900 -0.081 0.000 1.146 303 G CA 0.756 45.844 45.100 -0.020 0.000 0.769 303 G HN 0.224 nan 8.290 nan 0.000 0.547 304 V N -0.098 119.667 119.914 -0.248 0.000 2.255 304 V HA -0.220 3.891 4.120 -0.015 0.000 0.247 304 V C 2.465 178.338 176.094 -0.368 0.000 1.051 304 V CA 2.019 64.057 62.300 -0.436 0.000 1.018 304 V CB -0.768 30.547 31.823 -0.848 0.000 0.641 304 V HN 0.647 nan 8.190 nan 0.000 0.445 305 W N -0.119 121.218 121.300 0.063 0.000 2.425 305 W HA -0.096 4.555 4.660 -0.015 0.000 0.277 305 W C 2.289 178.802 176.519 -0.009 0.000 1.231 305 W CA 0.599 57.957 57.345 0.022 0.000 1.248 305 W CB -0.382 29.099 29.460 0.036 0.000 1.117 305 W HN 0.246 nan 8.180 nan 0.000 0.568 306 D N -0.036 120.456 120.400 0.152 0.000 2.117 306 D HA -0.163 4.468 4.640 -0.015 0.000 0.198 306 D C 2.321 178.632 176.300 0.017 0.000 0.982 306 D CA 2.044 56.093 54.000 0.082 0.000 0.828 306 D CB -0.726 40.113 40.800 0.065 0.000 0.967 306 D HN 0.144 nan 8.370 nan 0.000 0.464 307 S N 0.706 116.412 115.700 0.011 0.000 2.402 307 S HA -0.061 4.400 4.470 -0.015 0.000 0.229 307 S C 2.177 176.686 174.600 -0.152 0.000 1.021 307 S CA 1.119 59.295 58.200 -0.039 0.000 0.974 307 S CB -0.246 63.051 63.200 0.162 0.000 0.800 307 S HN 0.223 nan 8.310 nan 0.000 0.484 308 A N 2.481 125.283 122.820 -0.031 0.000 1.902 308 A HA -0.050 4.261 4.320 -0.015 0.000 0.217 308 A C 2.274 179.770 177.584 -0.147 0.000 1.181 308 A CA 1.546 53.505 52.037 -0.129 0.000 0.623 308 A CB -0.576 18.308 19.000 -0.193 0.000 0.818 308 A HN 0.587 nan 8.150 nan 0.000 0.443 309 K N -0.281 120.072 120.400 -0.078 0.000 2.026 309 K HA -0.049 4.262 4.320 -0.015 0.000 0.208 309 K C 2.356 178.871 176.600 -0.141 0.000 1.048 309 K CA 1.082 57.329 56.287 -0.066 0.000 0.929 309 K CB -0.392 32.105 32.500 -0.006 0.000 0.713 309 K HN 0.420 nan 8.250 nan 0.000 0.439 310 A N 2.373 125.092 122.820 -0.167 0.000 1.917 310 A HA -0.263 4.048 4.320 -0.015 0.000 0.219 310 A C 1.909 179.281 177.584 -0.353 0.000 1.182 310 A CA 1.870 53.779 52.037 -0.213 0.000 0.633 310 A CB -0.673 18.189 19.000 -0.230 0.000 0.819 310 A HN 0.297 nan 8.150 nan 0.000 0.448 311 N N -0.450 117.900 118.700 -0.583 0.000 2.069 311 N HA -0.162 4.569 4.740 -0.015 0.000 0.191 311 N C 1.865 176.852 175.510 -0.871 0.000 1.031 311 N CA 1.986 54.464 53.050 -0.953 0.000 0.852 311 N CB -0.355 37.095 38.487 -1.728 0.000 1.018 311 N HN 0.590 nan 8.380 nan 0.000 0.423 312 M N 0.334 119.485 119.600 -0.749 0.000 2.175 312 M HA -0.060 4.411 4.480 -0.015 0.000 0.264 312 M C 2.255 178.431 176.300 -0.206 0.000 1.063 312 M CA 0.997 55.895 55.300 -0.672 0.000 1.119 312 M CB -0.171 32.146 32.600 -0.472 0.000 1.377 312 M HN -0.003 nan 8.290 nan 0.000 0.415 313 S N 0.379 116.009 115.700 -0.117 0.000 2.356 313 S HA -0.086 4.375 4.470 -0.015 0.000 0.223 313 S C 1.941 176.568 174.600 0.045 0.000 1.032 313 S CA 1.161 59.361 58.200 0.000 0.000 1.005 313 S CB -0.159 63.035 63.200 -0.011 0.000 0.867 313 S HN 0.354 nan 8.310 nan 0.000 0.449 314 M N 0.184 119.788 119.600 0.007 0.000 2.082 314 M HA -0.132 4.339 4.480 -0.015 0.000 0.258 314 M C 1.997 178.400 176.300 0.170 0.000 1.069 314 M CA 1.628 56.955 55.300 0.045 0.000 1.102 314 M CB -1.367 31.221 32.600 -0.021 0.000 1.336 314 M HN 0.377 nan 8.290 nan 0.000 0.404 315 Y N 0.931 121.352 120.300 0.200 0.000 2.145 315 Y HA -0.196 4.344 4.550 -0.015 0.000 0.286 315 Y C 2.263 178.324 175.900 0.267 0.000 1.145 315 Y CA 1.732 60.044 58.100 0.352 0.000 1.148 315 Y CB -0.437 38.263 38.460 0.400 0.000 0.981 315 Y HN 0.116 nan 8.280 nan 0.000 0.507 316 L N -0.761 120.738 121.223 0.460 0.000 2.131 316 L HA -0.252 4.079 4.340 -0.015 0.000 0.210 316 L C 2.362 179.347 176.870 0.190 0.000 1.092 316 L CA 1.057 56.107 54.840 0.350 0.000 0.759 316 L CB -0.592 41.649 42.059 0.303 0.000 0.903 316 L HN 0.295 nan 8.230 nan 0.000 0.435 317 L N -0.706 120.601 121.223 0.139 0.000 2.044 317 L HA -0.190 4.141 4.340 -0.015 0.000 0.205 317 L C 2.482 179.402 176.870 0.082 0.000 1.075 317 L CA 1.086 55.980 54.840 0.090 0.000 0.747 317 L CB -0.350 41.744 42.059 0.060 0.000 0.903 317 L HN 0.242 nan 8.230 nan 0.000 0.435 318 L N -0.121 121.140 121.223 0.064 0.000 2.083 318 L HA -0.242 4.089 4.340 -0.015 0.000 0.209 318 L C 2.677 179.553 176.870 0.010 0.000 1.083 318 L CA 1.250 56.127 54.840 0.062 0.000 0.752 318 L CB -0.505 41.547 42.059 -0.012 0.000 0.899 318 L HN 0.277 nan 8.230 nan 0.000 0.433 319 K N 0.574 120.960 120.400 -0.024 0.000 2.026 319 K HA -0.216 4.095 4.320 -0.015 0.000 0.208 319 K C 1.936 178.560 176.600 0.040 0.000 1.048 319 K CA 1.616 57.894 56.287 -0.014 0.000 0.929 319 K CB -0.006 32.554 32.500 0.100 0.000 0.713 319 K HN 0.320 nan 8.250 nan 0.000 0.439 320 E N 0.143 120.390 120.200 0.078 0.000 2.058 320 E HA -0.219 4.122 4.350 -0.015 0.000 0.194 320 E C 2.232 178.892 176.600 0.099 0.000 0.997 320 E CA 1.431 57.881 56.400 0.083 0.000 0.801 320 E CB -0.046 29.706 29.700 0.087 0.000 0.746 320 E HN 0.290 nan 8.360 nan 0.000 0.450 321 R N 0.311 120.895 120.500 0.141 0.000 2.120 321 R HA -0.079 4.252 4.340 -0.015 0.000 0.234 321 R C 2.286 178.771 176.300 0.308 0.000 1.123 321 R CA 1.055 57.293 56.100 0.229 0.000 0.975 321 R CB -0.206 30.241 30.300 0.245 0.000 0.866 321 R HN 0.115 nan 8.270 nan 0.000 0.446 322 A N 0.957 123.867 122.820 0.151 0.000 1.898 322 A HA -0.083 4.228 4.320 -0.015 0.000 0.216 322 A C 2.096 179.709 177.584 0.047 0.000 1.181 322 A CA 1.007 53.009 52.037 -0.058 0.000 0.620 322 A CB -0.402 18.399 19.000 -0.330 0.000 0.819 322 A HN 0.157 nan 8.150 nan 0.000 0.442 323 L N -0.819 120.417 121.223 0.022 0.000 2.027 323 L HA -0.146 4.185 4.340 -0.015 0.000 0.206 323 L C 3.089 179.954 176.870 -0.010 0.000 1.074 323 L CA 1.076 55.920 54.840 0.006 0.000 0.745 323 L CB -0.674 41.394 42.059 0.016 0.000 0.898 323 L HN 0.415 nan 8.230 nan 0.000 0.433 324 A N 0.092 122.914 122.820 0.003 0.000 1.933 324 A HA -0.260 4.051 4.320 -0.015 0.000 0.218 324 A C 2.178 179.597 177.584 -0.275 0.000 1.175 324 A CA 1.409 53.416 52.037 -0.050 0.000 0.628 324 A CB -0.795 18.228 19.000 0.038 0.000 0.814 324 A HN 0.396 nan 8.150 nan 0.000 0.444 325 F N 1.055 120.707 119.950 -0.497 0.000 2.043 325 F HA -0.215 4.302 4.527 -0.015 0.000 0.297 325 F C 2.264 177.918 175.800 -0.243 0.000 1.121 325 F CA 2.100 59.738 58.000 -0.604 0.000 1.199 325 F CB -0.332 38.615 39.000 -0.089 0.000 0.968 325 F HN 0.086 nan 8.300 nan 0.000 0.478 326 R N 0.519 120.791 120.500 -0.380 0.000 2.148 326 R HA 0.075 4.406 4.340 -0.015 0.000 0.223 326 R C 2.252 178.439 176.300 -0.189 0.000 1.088 326 R CA 1.014 56.878 56.100 -0.392 0.000 0.985 326 R CB -1.492 28.680 30.300 -0.213 0.000 0.880 326 R HN 0.443 nan 8.270 nan 0.000 0.451 327 A N 1.044 123.789 122.820 -0.124 0.000 2.067 327 A HA -0.077 4.234 4.320 -0.015 0.000 0.217 327 A C 0.695 178.267 177.584 -0.020 0.000 1.156 327 A CA 0.106 52.113 52.037 -0.050 0.000 0.683 327 A CB -0.194 18.793 19.000 -0.022 0.000 0.808 327 A HN 0.093 nan 8.150 nan 0.000 0.455 328 D N 0.366 120.751 120.400 -0.025 0.000 2.412 328 D HA 0.099 4.730 4.640 -0.015 0.000 0.257 328 D C -1.471 174.865 176.300 0.061 0.000 1.217 328 D CA -1.823 52.224 54.000 0.079 0.000 0.897 328 D CB 1.061 42.006 40.800 0.242 0.000 1.132 328 D HN 0.077 nan 8.370 nan 0.000 0.493 329 P HA -0.149 nan 4.420 nan 0.000 0.217 329 P C 1.002 178.344 177.300 0.070 0.000 1.148 329 P CA 1.047 64.180 63.100 0.054 0.000 0.828 329 P CB 0.317 32.045 31.700 0.045 0.000 0.783 330 E N -0.626 119.628 120.200 0.091 0.000 2.153 330 E HA -0.092 4.249 4.350 -0.015 0.000 0.194 330 E C 1.928 178.598 176.600 0.116 0.000 0.988 330 E CA 0.803 57.263 56.400 0.100 0.000 0.811 330 E CB -0.329 29.436 29.700 0.109 0.000 0.746 330 E HN 0.056 nan 8.360 nan 0.000 0.466 331 V N 1.255 121.241 119.914 0.120 0.000 2.548 331 V HA -0.208 3.903 4.120 -0.015 0.000 0.249 331 V C 2.249 178.376 176.094 0.056 0.000 1.055 331 V CA 1.278 63.631 62.300 0.090 0.000 1.065 331 V CB -0.250 31.555 31.823 -0.029 0.000 0.681 331 V HN 0.216 nan 8.190 nan 0.000 0.462 332 Q N -0.454 119.385 119.800 0.066 0.000 2.079 332 Q HA -0.163 4.168 4.340 -0.015 0.000 0.200 332 Q C 2.321 178.427 176.000 0.178 0.000 0.974 332 Q CA 1.269 57.151 55.803 0.132 0.000 0.840 332 Q CB -0.352 28.441 28.738 0.091 0.000 0.898 332 Q HN 0.506 nan 8.270 nan 0.000 0.430 333 E N 0.347 120.620 120.200 0.122 0.000 2.107 333 E HA -0.023 4.318 4.350 -0.015 0.000 0.191 333 E C 1.775 178.447 176.600 0.121 0.000 0.982 333 E CA 0.929 57.398 56.400 0.114 0.000 0.809 333 E CB -0.021 29.726 29.700 0.078 0.000 0.756 333 E HN 0.266 nan 8.360 nan 0.000 0.459 334 A N 0.534 123.425 122.820 0.119 0.000 1.933 334 A HA -0.156 4.155 4.320 -0.015 0.000 0.218 334 A C 2.310 179.971 177.584 0.128 0.000 1.175 334 A CA 1.603 53.712 52.037 0.121 0.000 0.628 334 A CB -0.468 18.620 19.000 0.145 0.000 0.814 334 A HN 0.231 nan 8.150 nan 0.000 0.444 335 M N -0.670 119.006 119.600 0.126 0.000 2.132 335 M HA -0.148 4.323 4.480 -0.015 0.000 0.263 335 M C 2.117 178.474 176.300 0.095 0.000 1.065 335 M CA 1.516 56.849 55.300 0.055 0.000 1.122 335 M CB -0.302 32.272 32.600 -0.044 0.000 1.365 335 M HN 0.335 nan 8.290 nan 0.000 0.411 336 K N -0.383 120.168 120.400 0.252 0.000 2.002 336 K HA -0.104 4.207 4.320 -0.015 0.000 0.209 336 K C 1.957 178.655 176.600 0.163 0.000 1.048 336 K CA 1.832 58.297 56.287 0.297 0.000 0.930 336 K CB -0.571 32.075 32.500 0.243 0.000 0.714 336 K HN 0.301 nan 8.250 nan 0.000 0.438 337 T N 1.256 115.875 114.554 0.108 0.000 2.759 337 T HA -0.101 4.240 4.350 -0.015 0.000 0.269 337 T C 1.989 176.706 174.700 0.028 0.000 1.042 337 T CA 1.572 63.700 62.100 0.047 0.000 1.140 337 T CB -0.149 68.736 68.868 0.027 0.000 0.864 337 T HN 0.153 nan 8.240 nan 0.000 0.455 338 S N -0.113 115.632 115.700 0.075 0.000 2.522 338 S HA 0.277 4.738 4.470 -0.015 0.000 0.227 338 S C 1.760 176.517 174.600 0.262 0.000 0.986 338 S CA 0.619 58.883 58.200 0.108 0.000 0.929 338 S CB -0.168 63.171 63.200 0.233 0.000 0.769 338 S HN 0.787 nan 8.310 nan 0.000 0.529 339 G N 0.744 109.657 108.800 0.188 0.000 2.136 339 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.242 339 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.242 339 G C 0.735 175.715 174.900 0.134 0.000 0.989 339 G CA 0.275 45.495 45.100 0.201 0.000 0.682 339 G HN 0.363 nan 8.290 nan 0.000 0.522 340 V N -0.464 119.455 119.914 0.009 0.000 2.332 340 V HA -0.170 3.941 4.120 -0.015 0.000 0.248 340 V C 2.436 178.386 176.094 -0.240 0.000 1.055 340 V CA 2.715 64.904 62.300 -0.186 0.000 1.038 340 V CB -0.607 30.964 31.823 -0.420 0.000 0.651 340 V HN 0.441 nan 8.190 nan 0.000 0.450 341 F N -0.076 119.928 119.950 0.090 0.000 2.416 341 F HA 0.040 4.558 4.527 -0.016 0.000 0.296 341 F C 2.352 178.190 175.800 0.064 0.000 1.099 341 F CA 1.043 59.084 58.000 0.067 0.000 1.427 341 F CB -0.464 38.570 39.000 0.056 0.000 1.079 341 F HN 0.158 nan 8.300 nan 0.000 0.536 342 E N 0.616 120.948 120.200 0.220 0.000 2.153 342 E HA -0.212 4.129 4.350 -0.015 0.000 0.194 342 E C 2.146 178.816 176.600 0.117 0.000 0.988 342 E CA 0.658 57.154 56.400 0.160 0.000 0.811 342 E CB -0.170 29.623 29.700 0.155 0.000 0.746 342 E HN 0.323 nan 8.360 nan 0.000 0.466 343 L N 0.079 121.358 121.223 0.094 0.000 2.265 343 L HA 0.000 4.331 4.340 -0.015 0.000 0.215 343 L C 1.990 178.884 176.870 0.040 0.000 1.117 343 L CA 1.878 56.747 54.840 0.049 0.000 0.782 343 L CB -0.456 41.608 42.059 0.009 0.000 0.914 343 L HN 0.164 nan 8.230 nan 0.000 0.441 344 G N -1.171 107.672 108.800 0.073 0.000 2.848 344 G HA2 -0.080 3.871 3.960 -0.015 0.000 0.208 344 G HA3 -0.080 3.871 3.960 -0.015 0.000 0.208 344 G C 0.423 175.363 174.900 0.068 0.000 1.152 344 G CA -0.167 44.977 45.100 0.074 0.000 0.789 344 G HN 0.450 nan 8.290 nan 0.000 0.531 345 E N 1.266 121.507 120.200 0.068 0.000 2.249 345 E HA 0.321 4.661 4.350 -0.015 0.000 0.280 345 E C 0.149 176.772 176.600 0.038 0.000 1.016 345 E CA -0.398 56.035 56.400 0.055 0.000 0.830 345 E CB 0.957 30.695 29.700 0.062 0.000 1.081 345 E HN 0.190 nan 8.360 nan 0.000 0.395 346 T N 0.422 114.995 114.554 0.030 0.000 2.930 346 T HA 0.005 4.346 4.350 -0.015 0.000 0.306 346 T C 1.168 175.877 174.700 0.016 0.000 1.045 346 T CA -0.506 61.607 62.100 0.020 0.000 1.134 346 T CB 1.119 69.998 68.868 0.018 0.000 0.961 346 T HN 0.322 nan 8.240 nan 0.000 0.545 347 T N 2.449 117.006 114.554 0.007 0.000 2.674 347 T HA 0.017 4.358 4.350 -0.015 0.000 0.265 347 T C 1.013 175.711 174.700 -0.004 0.000 1.039 347 T CA 0.863 62.962 62.100 -0.001 0.000 1.150 347 T CB -0.366 68.494 68.868 -0.014 0.000 0.864 347 T HN 0.459 nan 8.240 nan 0.000 0.427 348 L N 1.578 122.797 121.223 -0.006 0.000 2.453 348 L HA 0.246 4.577 4.340 -0.015 0.000 0.261 348 L C 0.454 177.325 176.870 0.002 0.000 1.179 348 L CA -0.441 54.395 54.840 -0.006 0.000 0.813 348 L CB 0.371 42.425 42.059 -0.009 0.000 1.110 348 L HN 0.212 nan 8.230 nan 0.000 0.466 349 N N 0.011 118.713 118.700 0.003 0.000 2.445 349 N HA 0.362 5.093 4.740 -0.015 0.000 0.264 349 N C -0.312 175.202 175.510 0.006 0.000 1.227 349 N CA -0.605 52.450 53.050 0.007 0.000 0.963 349 N CB 0.754 39.246 38.487 0.009 0.000 1.188 349 N HN 0.718 nan 8.380 nan 0.000 0.491 350 A N 0.584 123.408 122.820 0.008 0.000 2.537 350 A HA 0.351 4.662 4.320 -0.015 0.000 0.260 350 A C 1.347 178.933 177.584 0.004 0.000 1.082 350 A CA 0.587 52.628 52.037 0.006 0.000 0.765 350 A CB -1.257 17.748 19.000 0.007 0.000 1.019 350 A HN 0.929 nan 8.150 nan 0.000 0.507 351 G N 1.573 110.374 108.800 0.002 0.000 2.155 351 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.257 351 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.257 351 G C 0.150 175.050 174.900 -0.001 0.000 0.983 351 G CA 0.644 45.745 45.100 0.000 0.000 0.676 351 G HN 1.105 nan 8.290 nan 0.000 0.528 352 E N 0.803 121.002 120.200 -0.001 0.000 2.331 352 E HA 0.572 4.913 4.350 -0.015 0.000 0.272 352 E C 0.906 177.502 176.600 -0.008 0.000 1.036 352 E CA 0.100 56.498 56.400 -0.003 0.000 0.864 352 E CB 0.600 30.298 29.700 -0.003 0.000 1.035 352 E HN 0.482 nan 8.360 nan 0.000 0.408 353 S N 2.568 118.262 115.700 -0.010 0.000 2.747 353 S HA 0.561 5.022 4.470 -0.015 0.000 0.300 353 S C 0.962 175.550 174.600 -0.021 0.000 1.121 353 S CA -0.234 57.957 58.200 -0.014 0.000 0.995 353 S CB 1.525 64.717 63.200 -0.012 0.000 1.113 353 S HN 0.619 nan 8.310 nan 0.000 0.547 354 A N 0.954 123.758 122.820 -0.027 0.000 1.877 354 A HA 0.155 4.466 4.320 -0.015 0.000 0.216 354 A C 2.371 179.930 177.584 -0.041 0.000 1.186 354 A CA 1.959 53.973 52.037 -0.039 0.000 0.620 354 A CB -1.772 17.203 19.000 -0.040 0.000 0.822 354 A HN 1.360 nan 8.150 nan 0.000 0.443 355 A N 0.313 123.115 122.820 -0.030 0.000 1.883 355 A HA -0.221 4.090 4.320 -0.015 0.000 0.217 355 A C 1.765 179.338 177.584 -0.018 0.000 1.186 355 A CA 1.980 54.002 52.037 -0.024 0.000 0.624 355 A CB -0.701 18.290 19.000 -0.016 0.000 0.822 355 A HN 0.504 nan 8.150 nan 0.000 0.444 356 D N -0.244 120.148 120.400 -0.013 0.000 2.092 356 D HA -0.168 4.462 4.640 -0.015 0.000 0.193 356 D C 1.875 178.171 176.300 -0.007 0.000 0.994 356 D CA 1.534 55.530 54.000 -0.005 0.000 0.828 356 D CB -0.720 40.078 40.800 -0.003 0.000 0.963 356 D HN 0.356 nan 8.370 nan 0.000 0.450 357 L N 0.516 121.727 121.223 -0.020 0.000 2.013 357 L HA -0.173 4.158 4.340 -0.015 0.000 0.212 357 L C 2.346 179.196 176.870 -0.035 0.000 1.073 357 L CA 1.670 56.493 54.840 -0.028 0.000 0.753 357 L CB -0.602 41.428 42.059 -0.049 0.000 0.890 357 L HN -0.008 nan 8.230 nan 0.000 0.432 358 M N 0.050 119.616 119.600 -0.058 0.000 2.082 358 M HA -0.233 4.238 4.480 -0.015 0.000 0.258 358 M C 1.298 177.597 176.300 -0.003 0.000 1.069 358 M CA 2.281 57.534 55.300 -0.079 0.000 1.102 358 M CB -0.820 31.732 32.600 -0.080 0.000 1.336 358 M HN 0.629 nan 8.290 nan 0.000 0.404 359 N N -0.396 118.312 118.700 0.014 0.000 2.362 359 N HA -0.020 4.711 4.740 -0.015 0.000 0.204 359 N C -0.606 174.936 175.510 0.054 0.000 1.166 359 N CA 0.127 53.202 53.050 0.042 0.000 0.831 359 N CB -0.231 38.272 38.487 0.028 0.000 1.008 359 N HN 0.091 nan 8.380 nan 0.000 0.472 360 D N -0.368 120.067 120.400 0.059 0.000 2.428 360 D HA 0.152 4.783 4.640 -0.015 0.000 0.221 360 D C 0.760 177.122 176.300 0.104 0.000 1.123 360 D CA -0.293 53.746 54.000 0.065 0.000 0.869 360 D CB 1.134 41.962 40.800 0.046 0.000 1.032 360 D HN 0.066 nan 8.370 nan 0.000 0.506 361 S N 3.114 118.873 115.700 0.097 0.000 2.374 361 S HA -0.243 4.218 4.470 -0.015 0.000 0.227 361 S C 1.992 176.669 174.600 0.128 0.000 1.037 361 S CA 1.607 59.872 58.200 0.108 0.000 1.024 361 S CB -0.160 63.083 63.200 0.072 0.000 0.861 361 S HN 0.603 nan 8.310 nan 0.000 0.456 362 A N 0.125 123.016 122.820 0.118 0.000 2.024 362 A HA -0.013 4.298 4.320 -0.015 0.000 0.220 362 A C 2.264 179.988 177.584 0.233 0.000 1.164 362 A CA 1.969 54.099 52.037 0.154 0.000 0.643 362 A CB -0.642 18.427 19.000 0.116 0.000 0.806 362 A HN 0.564 nan 8.150 nan 0.000 0.451 363 S N -2.889 112.903 115.700 0.153 0.000 2.524 363 S HA 0.296 4.757 4.470 -0.015 0.000 0.216 363 S C 0.892 175.539 174.600 0.078 0.000 0.987 363 S CA 0.650 58.879 58.200 0.048 0.000 0.909 363 S CB -0.050 63.152 63.200 0.003 0.000 0.781 363 S HN 0.654 nan 8.310 nan 0.000 0.521 364 F N 0.671 120.637 119.950 0.026 0.000 1.835 364 F HA 0.479 4.998 4.527 -0.014 0.000 0.231 364 F C 1.912 177.783 175.800 0.119 0.000 1.216 364 F CA 0.418 58.442 58.000 0.040 0.000 1.310 364 F CB -0.690 38.307 39.000 -0.006 0.000 1.827 364 F HN -0.022 nan 8.300 nan 0.000 0.352 365 A N 0.446 123.247 122.820 -0.033 0.000 1.873 365 A HA -0.022 4.289 4.320 -0.015 0.000 0.218 365 A C 2.028 179.563 177.584 -0.081 0.000 1.193 365 A CA 2.069 54.021 52.037 -0.142 0.000 0.629 365 A CB -1.703 17.307 19.000 0.017 0.000 0.826 365 A HN 0.645 nan 8.150 nan 0.000 0.447 366 G N -2.238 106.574 108.800 0.021 0.000 3.523 366 G HA2 0.370 4.321 3.960 -0.015 0.000 0.270 366 G HA3 0.370 4.321 3.960 -0.015 0.000 0.270 366 G C 0.013 174.951 174.900 0.064 0.000 1.134 366 G CA -0.383 44.730 45.100 0.022 0.000 0.825 366 G HN 0.297 nan 8.290 nan 0.000 0.534 367 F N 1.469 121.383 119.950 -0.059 0.000 2.456 367 F HA 0.348 4.866 4.527 -0.014 0.000 0.358 367 F C -0.050 175.726 175.800 -0.039 0.000 1.095 367 F CA -1.546 56.438 58.000 -0.027 0.000 1.216 367 F CB 1.315 40.320 39.000 0.008 0.000 1.125 367 F HN -0.033 nan 8.300 nan 0.000 0.549 368 D N 5.385 125.292 120.400 -0.821 0.000 2.563 368 D HA 0.266 4.897 4.640 -0.015 0.000 0.222 368 D C 0.953 176.766 176.300 -0.810 0.000 1.145 368 D CA 0.269 53.898 54.000 -0.617 0.000 1.001 368 D CB 0.604 41.167 40.800 -0.395 0.000 1.049 368 D HN 0.667 nan 8.370 nan 0.000 0.515 369 A N 2.945 125.459 122.820 -0.510 0.000 2.076 369 A HA -0.185 4.126 4.320 -0.015 0.000 0.220 369 A C 1.950 179.480 177.584 -0.090 0.000 1.160 369 A CA 1.163 53.123 52.037 -0.129 0.000 0.653 369 A CB -0.287 18.814 19.000 0.168 0.000 0.801 369 A HN 0.609 nan 8.150 nan 0.000 0.455 370 E N 0.001 120.127 120.200 -0.124 0.000 2.028 370 E HA -0.108 4.233 4.350 -0.015 0.000 0.191 370 E C 2.191 178.738 176.600 -0.089 0.000 0.988 370 E CA 1.000 57.354 56.400 -0.077 0.000 0.799 370 E CB -0.238 29.417 29.700 -0.074 0.000 0.755 370 E HN 0.512 nan 8.360 nan 0.000 0.447 371 A N 1.317 124.054 122.820 -0.139 0.000 1.898 371 A HA -0.040 4.271 4.320 -0.015 0.000 0.216 371 A C 2.396 179.913 177.584 -0.112 0.000 1.181 371 A CA 1.717 53.680 52.037 -0.122 0.000 0.620 371 A CB -0.700 18.214 19.000 -0.144 0.000 0.819 371 A HN 0.406 nan 8.150 nan 0.000 0.442 372 A N 0.004 122.736 122.820 -0.147 0.000 1.940 372 A HA 0.113 4.424 4.320 -0.015 0.000 0.219 372 A C 2.403 179.991 177.584 0.007 0.000 1.176 372 A CA 2.027 54.033 52.037 -0.053 0.000 0.631 372 A CB -0.934 18.078 19.000 0.022 0.000 0.814 372 A HN 1.129 nan 8.150 nan 0.000 0.446 373 A N -0.359 122.471 122.820 0.017 0.000 2.172 373 A HA -0.079 4.232 4.320 -0.015 0.000 0.216 373 A C 1.667 179.260 177.584 0.014 0.000 1.154 373 A CA 1.373 53.441 52.037 0.051 0.000 0.701 373 A CB -0.433 18.598 19.000 0.052 0.000 0.789 373 A HN 0.666 nan 8.150 nan 0.000 0.465 374 E N -0.484 119.697 120.200 -0.033 0.000 2.481 374 E HA -0.013 4.328 4.350 -0.015 0.000 0.195 374 E C 0.951 177.490 176.600 -0.102 0.000 1.047 374 E CA -0.337 56.032 56.400 -0.052 0.000 0.867 374 E CB -0.029 29.637 29.700 -0.055 0.000 0.858 374 E HN 0.519 nan 8.360 nan 0.000 0.513 375 R N 2.202 122.601 120.500 -0.169 0.000 2.538 375 R HA -0.026 4.305 4.340 -0.015 0.000 0.282 375 R C -0.299 175.775 176.300 -0.378 0.000 1.009 375 R CA 0.042 55.941 56.100 -0.335 0.000 1.063 375 R CB 0.227 30.189 30.300 -0.563 0.000 0.945 375 R HN -0.098 nan 8.270 nan 0.000 0.414 376 N N 4.627 123.140 118.700 -0.311 0.000 2.469 376 N HA 0.038 4.769 4.740 -0.015 0.000 0.239 376 N C -0.177 175.135 175.510 -0.331 0.000 1.053 376 N CA -0.198 52.720 53.050 -0.221 0.000 0.937 376 N CB 0.258 38.669 38.487 -0.126 0.000 1.163 376 N HN 0.527 nan 8.380 nan 0.000 0.509 377 F N 3.167 122.923 119.950 -0.324 0.000 2.451 377 F HA 0.096 4.614 4.527 -0.015 0.000 0.299 377 F C 1.862 177.250 175.800 -0.687 0.000 1.101 377 F CA 0.872 58.470 58.000 -0.670 0.000 1.436 377 F CB -0.355 37.895 39.000 -1.250 0.000 1.074 377 F HN 0.669 nan 8.300 nan 0.000 0.553 378 A N -0.640 122.044 122.820 -0.227 0.000 2.783 378 A HA -0.281 4.030 4.320 -0.015 0.000 0.292 378 A C 1.164 178.753 177.584 0.009 0.000 1.495 378 A CA 0.776 52.764 52.037 -0.083 0.000 0.787 378 A CB -2.591 16.384 19.000 -0.042 0.000 1.017 378 A HN 0.335 nan 8.150 nan 0.000 0.516 379 F N -0.779 119.250 119.950 0.132 0.000 2.293 379 F HA -0.047 4.471 4.527 -0.015 0.000 0.300 379 F C 2.188 178.034 175.800 0.077 0.000 1.086 379 F CA 1.268 59.324 58.000 0.093 0.000 1.375 379 F CB -0.480 38.553 39.000 0.055 0.000 1.045 379 F HN 0.515 nan 8.300 nan 0.000 0.516 380 I N -0.512 120.198 120.570 0.234 0.000 2.202 380 I HA -0.257 3.904 4.170 -0.015 0.000 0.242 380 I C 2.685 178.881 176.117 0.133 0.000 1.091 380 I CA 1.163 62.554 61.300 0.152 0.000 1.368 380 I CB -0.476 37.587 38.000 0.105 0.000 1.058 380 I HN 0.003 nan 8.210 nan 0.000 0.410 381 R N 0.983 121.556 120.500 0.121 0.000 2.096 381 R HA -0.209 4.122 4.340 -0.015 0.000 0.235 381 R C 2.370 178.762 176.300 0.153 0.000 1.127 381 R CA 1.451 57.618 56.100 0.111 0.000 0.968 381 R CB -0.245 30.107 30.300 0.086 0.000 0.861 381 R HN 0.214 nan 8.270 nan 0.000 0.440 382 L N 1.386 122.727 121.223 0.198 0.000 2.083 382 L HA -0.152 4.179 4.340 -0.015 0.000 0.209 382 L C 1.699 178.742 176.870 0.287 0.000 1.083 382 L CA 1.960 56.958 54.840 0.263 0.000 0.752 382 L CB -0.769 41.472 42.059 0.302 0.000 0.899 382 L HN 0.188 nan 8.230 nan 0.000 0.433 383 N N -1.272 117.563 118.700 0.226 0.000 2.244 383 N HA -0.225 4.506 4.740 -0.015 0.000 0.183 383 N C 1.873 177.462 175.510 0.131 0.000 1.016 383 N CA 1.004 54.167 53.050 0.190 0.000 0.866 383 N CB -0.063 38.500 38.487 0.126 0.000 0.980 383 N HN 0.416 nan 8.380 nan 0.000 0.430 384 Q N 0.372 120.237 119.800 0.109 0.000 2.079 384 Q HA 0.034 4.365 4.340 -0.015 0.000 0.200 384 Q C 1.803 177.835 176.000 0.054 0.000 0.974 384 Q CA 1.338 57.176 55.803 0.059 0.000 0.840 384 Q CB -0.315 28.455 28.738 0.053 0.000 0.898 384 Q HN 0.464 nan 8.270 nan 0.000 0.430 385 L N -0.345 120.955 121.223 0.129 0.000 2.093 385 L HA -0.107 4.224 4.340 -0.015 0.000 0.208 385 L C 2.352 179.341 176.870 0.199 0.000 1.085 385 L CA 0.909 55.857 54.840 0.180 0.000 0.755 385 L CB -0.765 41.473 42.059 0.298 0.000 0.904 385 L HN 0.301 nan 8.230 nan 0.000 0.435 386 A N 0.639 123.535 122.820 0.127 0.000 1.858 386 A HA -0.183 4.128 4.320 -0.015 0.000 0.216 386 A C 2.193 179.507 177.584 -0.450 0.000 1.190 386 A CA 1.539 53.369 52.037 -0.345 0.000 0.617 386 A CB -0.650 18.290 19.000 -0.101 0.000 0.827 386 A HN 0.325 nan 8.150 nan 0.000 0.443 387 I N -0.438 119.984 120.570 -0.248 0.000 2.286 387 I HA -0.249 3.912 4.170 -0.015 0.000 0.248 387 I C 2.433 178.393 176.117 -0.261 0.000 1.115 387 I CA 1.513 62.640 61.300 -0.288 0.000 1.392 387 I CB -0.517 37.398 38.000 -0.141 0.000 1.065 387 I HN 0.451 nan 8.210 nan 0.000 0.418 388 E N -0.169 119.926 120.200 -0.174 0.000 2.153 388 E HA -0.225 4.116 4.350 -0.015 0.000 0.194 388 E C 2.112 178.584 176.600 -0.214 0.000 0.988 388 E CA 0.874 57.170 56.400 -0.173 0.000 0.811 388 E CB -0.081 29.529 29.700 -0.150 0.000 0.746 388 E HN 0.547 nan 8.360 nan 0.000 0.466 389 H N 0.076 119.044 119.070 -0.169 0.000 2.395 389 H HA -0.071 4.476 4.556 -0.015 0.000 0.299 389 H C 2.195 177.372 175.328 -0.251 0.000 1.070 389 H CA 0.869 56.840 56.048 -0.127 0.000 1.356 389 H CB -0.004 29.756 29.762 -0.004 0.000 1.401 389 H HN 0.127 nan 8.280 nan 0.000 0.524 390 L N 0.808 121.775 121.223 -0.427 0.000 2.131 390 L HA -0.100 4.231 4.340 -0.015 0.000 0.210 390 L C 2.034 178.744 176.870 -0.268 0.000 1.092 390 L CA 1.247 55.750 54.840 -0.562 0.000 0.759 390 L CB -0.543 40.940 42.059 -0.960 0.000 0.903 390 L HN 0.136 nan 8.230 nan 0.000 0.435 391 L N -0.687 120.407 121.223 -0.215 0.000 2.375 391 L HA 0.241 4.572 4.340 -0.015 0.000 0.215 391 L C 1.252 178.068 176.870 -0.090 0.000 1.108 391 L CA 0.548 55.305 54.840 -0.139 0.000 0.830 391 L CB -0.611 41.370 42.059 -0.129 0.000 0.959 391 L HN 0.493 nan 8.230 nan 0.000 0.457 392 G N -0.049 108.703 108.800 -0.079 0.000 2.370 392 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.268 392 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.268 392 G C 0.424 175.292 174.900 -0.053 0.000 1.122 392 G CA 0.313 45.392 45.100 -0.036 0.000 0.963 392 G HN 0.291 nan 8.290 nan 0.000 0.500 393 S N -0.299 115.344 115.700 -0.095 0.000 2.612 393 S HA 0.330 4.791 4.470 -0.015 0.000 0.193 393 S C 1.489 176.019 174.600 -0.117 0.000 0.898 393 S CA 0.755 58.898 58.200 -0.095 0.000 0.872 393 S CB 0.084 63.222 63.200 -0.103 0.000 0.843 393 S HN 1.010 nan 8.310 nan 0.000 0.611 394 R N 0.000 120.371 120.500 -0.215 0.000 2.786 394 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 394 R CA 0.000 55.923 56.100 -0.296 0.000 0.921 394 R CB 0.000 30.130 30.300 -0.283 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535