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 2fel_1_I DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSXXX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.570 174.600 -0.050 0.000 1.055 2 S CA 0.000 58.106 58.200 -0.157 0.000 1.107 2 S CB 0.000 63.112 63.200 -0.146 0.000 0.593 3 L N 0.597 121.796 121.223 -0.039 0.000 2.027 3 L HA 0.113 4.456 4.340 0.004 0.000 0.206 3 L C 1.404 178.240 176.870 -0.056 0.000 1.074 3 L CA 1.346 56.168 54.840 -0.030 0.000 0.745 3 L CB -0.443 41.607 42.059 -0.016 0.000 0.898 3 L HN 0.701 nan 8.230 nan 0.000 0.433 4 S N -1.296 114.370 115.700 -0.055 0.000 2.462 4 S HA 0.269 4.742 4.470 0.004 0.000 0.294 4 S C -1.657 172.838 174.600 -0.174 0.000 1.144 4 S CA -1.471 56.642 58.200 -0.145 0.000 1.088 4 S CB 1.597 64.781 63.200 -0.026 0.000 1.009 4 S HN -0.141 nan 8.310 nan 0.000 0.484 5 P HA -0.113 nan 4.420 nan 0.000 0.219 5 P C 0.680 177.841 177.300 -0.232 0.000 1.144 5 P CA 1.308 64.152 63.100 -0.428 0.000 0.806 5 P CB -0.010 31.164 31.700 -0.877 0.000 0.771 6 F N -0.216 119.652 119.950 -0.137 0.000 2.134 6 F HA -0.164 4.365 4.527 0.004 0.000 0.299 6 F C 2.084 177.897 175.800 0.021 0.000 1.097 6 F CA 1.188 59.172 58.000 -0.027 0.000 1.264 6 F CB -0.508 38.443 39.000 -0.081 0.000 1.001 6 F HN 0.023 nan 8.300 nan 0.000 0.479 7 E N -2.097 118.207 120.200 0.173 0.000 2.431 7 E HA -0.042 4.310 4.350 0.004 0.000 0.200 7 E C 0.505 177.139 176.600 0.057 0.000 0.995 7 E CA -0.177 56.284 56.400 0.101 0.000 0.915 7 E CB -0.029 29.710 29.700 0.064 0.000 0.930 7 E HN 0.210 nan 8.360 nan 0.000 0.496 8 H N 2.335 121.363 119.070 -0.071 0.000 3.195 8 H HA -0.048 4.510 4.556 0.004 0.000 0.302 8 H C -1.718 173.526 175.328 -0.140 0.000 0.950 8 H CA -0.764 55.187 56.048 -0.162 0.000 1.398 8 H CB 0.962 30.577 29.762 -0.245 0.000 1.377 8 H HN -0.086 nan 8.280 nan 0.000 0.572 9 P HA -0.199 nan 4.420 nan 0.000 0.216 9 P C 1.011 178.405 177.300 0.157 0.000 1.150 9 P CA 1.866 64.936 63.100 -0.051 0.000 0.843 9 P CB -0.077 31.527 31.700 -0.160 0.000 0.787 10 F N -3.064 117.097 119.950 0.351 0.000 2.553 10 F HA 0.278 4.808 4.527 0.004 0.000 0.282 10 F C 1.728 177.604 175.800 0.126 0.000 1.089 10 F CA 0.160 58.283 58.000 0.204 0.000 1.411 10 F CB -1.513 37.568 39.000 0.134 0.000 1.125 10 F HN -0.309 nan 8.300 nan 0.000 0.610 11 L N 1.376 122.671 121.223 0.120 0.000 2.465 11 L HA -0.042 4.300 4.340 0.004 0.000 0.224 11 L C 2.441 179.408 176.870 0.162 0.000 1.145 11 L CA 1.025 55.899 54.840 0.057 0.000 0.834 11 L CB -0.809 41.094 42.059 -0.259 0.000 0.944 11 L HN 0.420 nan 8.230 nan 0.000 0.451 12 S N -0.368 115.432 115.700 0.167 0.000 2.507 12 S HA -0.075 4.397 4.470 0.004 0.000 0.235 12 S C 2.066 176.742 174.600 0.127 0.000 0.988 12 S CA 0.640 58.941 58.200 0.168 0.000 0.944 12 S CB -0.637 62.652 63.200 0.147 0.000 0.762 12 S HN 0.439 nan 8.310 nan 0.000 0.526 13 G N 1.507 110.379 108.800 0.121 0.000 2.450 13 G HA2 -0.094 3.869 3.960 0.004 0.000 0.220 13 G HA3 -0.094 3.869 3.960 0.004 0.000 0.220 13 G C 1.271 176.180 174.900 0.016 0.000 1.130 13 G CA 1.162 46.306 45.100 0.073 0.000 0.760 13 G HN 0.529 nan 8.290 nan 0.000 0.557 14 L N -1.757 119.456 121.223 -0.017 0.000 2.356 14 L HA 0.504 4.847 4.340 0.004 0.000 0.193 14 L C 1.806 178.544 176.870 -0.219 0.000 1.087 14 L CA 0.732 55.461 54.840 -0.185 0.000 0.817 14 L CB -0.279 41.570 42.059 -0.350 0.000 1.035 14 L HN 0.107 nan 8.230 nan 0.000 0.482 15 F N 1.037 120.989 119.950 0.003 0.000 2.769 15 F HA 0.324 4.853 4.527 0.004 0.000 0.304 15 F C 1.477 177.380 175.800 0.171 0.000 1.158 15 F CA 0.014 58.047 58.000 0.054 0.000 1.398 15 F CB -0.700 38.220 39.000 -0.134 0.000 1.094 15 F HN 0.179 nan 8.300 nan 0.000 0.553 16 G N -0.003 108.935 108.800 0.229 0.000 2.527 16 G HA2 0.267 4.229 3.960 0.004 0.000 0.248 16 G HA3 0.267 4.229 3.960 0.004 0.000 0.248 16 G C -0.861 174.129 174.900 0.150 0.000 1.231 16 G CA 0.003 45.216 45.100 0.190 0.000 0.838 16 G HN 0.150 nan 8.290 nan 0.000 0.570 17 D N -0.179 120.293 120.400 0.121 0.000 2.881 17 D HA 0.038 4.681 4.640 0.004 0.000 0.238 17 D C 1.432 177.771 176.300 0.065 0.000 1.368 17 D CA 0.016 54.060 54.000 0.074 0.000 0.871 17 D CB 0.199 41.027 40.800 0.047 0.000 1.516 17 D HN 0.285 nan 8.370 nan 0.000 0.544 18 S N 0.890 116.627 115.700 0.061 0.000 2.402 18 S HA -0.171 4.301 4.470 0.004 0.000 0.229 18 S C 1.659 176.289 174.600 0.050 0.000 1.021 18 S CA 1.003 59.237 58.200 0.057 0.000 0.974 18 S CB 0.036 63.264 63.200 0.047 0.000 0.800 18 S HN 0.509 nan 8.310 nan 0.000 0.484 19 E N 0.904 121.128 120.200 0.040 0.000 2.051 19 E HA -0.137 4.215 4.350 0.004 0.000 0.192 19 E C 1.939 178.563 176.600 0.041 0.000 0.991 19 E CA 1.406 57.824 56.400 0.030 0.000 0.799 19 E CB -0.119 29.592 29.700 0.019 0.000 0.748 19 E HN 0.470 nan 8.360 nan 0.000 0.449 20 I N 1.144 121.751 120.570 0.062 0.000 2.202 20 I HA -0.247 3.926 4.170 0.004 0.000 0.242 20 I C 2.512 178.745 176.117 0.193 0.000 1.091 20 I CA 1.099 62.466 61.300 0.110 0.000 1.368 20 I CB -0.769 37.296 38.000 0.107 0.000 1.058 20 I HN 0.260 nan 8.210 nan 0.000 0.410 21 I N 0.699 121.363 120.570 0.157 0.000 2.361 21 I HA -0.268 3.905 4.170 0.004 0.000 0.251 21 I C 2.154 178.383 176.117 0.187 0.000 1.133 21 I CA 1.170 62.589 61.300 0.197 0.000 1.413 21 I CB -0.320 37.742 38.000 0.105 0.000 1.073 21 I HN 0.263 nan 8.210 nan 0.000 0.424 22 E N 0.236 120.495 120.200 0.099 0.000 2.338 22 E HA -0.167 4.185 4.350 0.004 0.000 0.197 22 E C 1.677 178.277 176.600 0.001 0.000 1.007 22 E CA 0.566 56.995 56.400 0.050 0.000 0.849 22 E CB 0.099 29.813 29.700 0.025 0.000 0.774 22 E HN 0.285 nan 8.360 nan 0.000 0.506 23 L N -0.829 120.367 121.223 -0.044 0.000 2.552 23 L HA -0.012 4.330 4.340 0.004 0.000 0.227 23 L C 0.866 177.462 176.870 -0.456 0.000 1.146 23 L CA 1.316 55.995 54.840 -0.268 0.000 0.858 23 L CB -0.161 41.652 42.059 -0.411 0.000 0.969 23 L HN 0.133 nan 8.230 nan 0.000 0.451 24 F N -1.752 118.196 119.950 -0.004 0.000 2.682 24 F HA 0.214 4.743 4.527 0.004 0.000 0.308 24 F C 1.497 177.287 175.800 -0.017 0.000 1.093 24 F CA -0.553 57.442 58.000 -0.009 0.000 1.244 24 F CB -0.241 38.758 39.000 -0.001 0.000 1.052 24 F HN -0.085 nan 8.300 nan 0.000 0.573 25 S N 0.782 116.545 115.700 0.106 0.000 2.563 25 S HA 0.250 4.722 4.470 0.004 0.000 0.284 25 S C 1.568 176.183 174.600 0.025 0.000 1.331 25 S CA -0.107 58.127 58.200 0.057 0.000 1.047 25 S CB 1.412 64.632 63.200 0.032 0.000 0.859 25 S HN 0.281 nan 8.310 nan 0.000 0.514 26 A N 2.698 125.527 122.820 0.015 0.000 1.948 26 A HA -0.167 4.155 4.320 0.004 0.000 0.220 26 A C 2.199 179.782 177.584 -0.001 0.000 1.177 26 A CA 1.861 53.897 52.037 -0.002 0.000 0.636 26 A CB -0.846 18.150 19.000 -0.006 0.000 0.815 26 A HN 0.942 nan 8.150 nan 0.000 0.449 27 K N -0.412 119.989 120.400 0.003 0.000 2.026 27 K HA -0.114 4.209 4.320 0.004 0.000 0.208 27 K C 2.174 178.775 176.600 0.002 0.000 1.048 27 K CA 1.305 57.595 56.287 0.006 0.000 0.929 27 K CB -0.321 32.181 32.500 0.002 0.000 0.713 27 K HN 0.394 nan 8.250 nan 0.000 0.439 28 A N 1.300 124.112 122.820 -0.014 0.000 1.930 28 A HA -0.176 4.147 4.320 0.004 0.000 0.217 28 A C 1.844 179.404 177.584 -0.041 0.000 1.175 28 A CA 1.825 53.841 52.037 -0.035 0.000 0.627 28 A CB -0.551 18.408 19.000 -0.068 0.000 0.815 28 A HN 0.476 nan 8.150 nan 0.000 0.443 29 D N 0.377 120.753 120.400 -0.040 0.000 2.084 29 D HA -0.145 4.498 4.640 0.004 0.000 0.194 29 D C 1.752 178.038 176.300 -0.022 0.000 0.990 29 D CA 1.500 55.473 54.000 -0.045 0.000 0.826 29 D CB -0.293 40.474 40.800 -0.054 0.000 0.971 29 D HN 0.465 nan 8.370 nan 0.000 0.453 30 I N 0.675 121.247 120.570 0.004 0.000 2.226 30 I HA -0.242 3.930 4.170 0.004 0.000 0.245 30 I C 1.904 178.056 176.117 0.057 0.000 1.100 30 I CA 1.153 62.480 61.300 0.046 0.000 1.374 30 I CB -0.212 37.845 38.000 0.094 0.000 1.057 30 I HN -0.015 nan 8.210 nan 0.000 0.413 31 D N 1.050 121.477 120.400 0.044 0.000 2.117 31 D HA -0.127 4.515 4.640 0.004 0.000 0.197 31 D C 2.190 178.507 176.300 0.027 0.000 0.987 31 D CA 1.555 55.581 54.000 0.042 0.000 0.829 31 D CB -0.117 40.698 40.800 0.025 0.000 0.961 31 D HN 0.354 nan 8.370 nan 0.000 0.460 32 A N -0.009 122.817 122.820 0.010 0.000 2.168 32 A HA -0.017 4.305 4.320 0.004 0.000 0.215 32 A C 2.113 179.726 177.584 0.049 0.000 1.152 32 A CA 0.612 52.660 52.037 0.018 0.000 0.716 32 A CB -0.326 18.668 19.000 -0.009 0.000 0.794 32 A HN 0.145 nan 8.150 nan 0.000 0.465 33 M N -1.068 118.551 119.600 0.032 0.000 2.357 33 M HA 0.095 4.577 4.480 0.004 0.000 0.266 33 M C 1.869 178.208 176.300 0.066 0.000 1.095 33 M CA 0.911 56.236 55.300 0.041 0.000 1.156 33 M CB -0.321 32.268 32.600 -0.019 0.000 1.365 33 M HN 0.362 nan 8.290 nan 0.000 0.447 34 I N -0.058 120.521 120.570 0.016 0.000 2.163 34 I HA -0.321 3.851 4.170 0.004 0.000 0.243 34 I C 2.677 178.806 176.117 0.020 0.000 1.085 34 I CA 1.272 62.557 61.300 -0.025 0.000 1.347 34 I CB -0.509 37.488 38.000 -0.005 0.000 1.044 34 I HN 0.274 nan 8.210 nan 0.000 0.408 35 R N 0.214 120.741 120.500 0.045 0.000 2.096 35 R HA -0.228 4.114 4.340 0.004 0.000 0.240 35 R C 2.330 178.667 176.300 0.062 0.000 1.139 35 R CA 1.893 58.019 56.100 0.043 0.000 0.952 35 R CB -0.952 29.375 30.300 0.045 0.000 0.854 35 R HN 0.322 nan 8.270 nan 0.000 0.436 36 F N 2.408 122.345 119.950 -0.022 0.000 2.069 36 F HA -0.215 4.315 4.527 0.004 0.000 0.298 36 F C 2.308 178.099 175.800 -0.014 0.000 1.113 36 F CA 1.668 59.658 58.000 -0.017 0.000 1.214 36 F CB -0.081 38.925 39.000 0.009 0.000 0.978 36 F HN -0.059 nan 8.300 nan 0.000 0.474 37 E N -0.427 119.853 120.200 0.133 0.000 2.106 37 E HA -0.159 4.194 4.350 0.004 0.000 0.192 37 E C 2.316 178.888 176.600 -0.048 0.000 0.984 37 E CA 1.618 58.046 56.400 0.046 0.000 0.806 37 E CB -0.955 28.797 29.700 0.088 0.000 0.750 37 E HN 0.389 nan 8.360 nan 0.000 0.458 38 T N 0.803 115.330 114.554 -0.045 0.000 2.777 38 T HA -0.066 4.286 4.350 0.004 0.000 0.266 38 T C 1.781 176.441 174.700 -0.067 0.000 1.040 38 T CA 1.399 63.474 62.100 -0.041 0.000 1.141 38 T CB -0.050 68.803 68.868 -0.026 0.000 0.868 38 T HN 0.265 nan 8.240 nan 0.000 0.444 39 A N 0.475 123.222 122.820 -0.123 0.000 2.072 39 A HA 0.176 4.498 4.320 0.004 0.000 0.216 39 A C 2.074 179.517 177.584 -0.234 0.000 1.156 39 A CA 0.625 52.566 52.037 -0.159 0.000 0.701 39 A CB -0.443 18.457 19.000 -0.166 0.000 0.816 39 A HN 0.425 nan 8.150 nan 0.000 0.458 40 L N -0.371 120.658 121.223 -0.322 0.000 2.109 40 L HA 0.071 4.413 4.340 0.004 0.000 0.207 40 L C 2.532 179.359 176.870 -0.072 0.000 1.086 40 L CA 1.884 56.523 54.840 -0.335 0.000 0.760 40 L CB -0.676 41.108 42.059 -0.459 0.000 0.910 40 L HN 0.305 nan 8.230 nan 0.000 0.437 41 A N -1.102 121.735 122.820 0.029 0.000 1.898 41 A HA -0.219 4.103 4.320 0.004 0.000 0.216 41 A C 2.183 179.835 177.584 0.113 0.000 1.181 41 A CA 1.670 53.842 52.037 0.225 0.000 0.620 41 A CB -0.461 18.645 19.000 0.177 0.000 0.819 41 A HN 0.620 nan 8.150 nan 0.000 0.442 42 Q N -0.692 119.108 119.800 0.000 0.000 2.079 42 Q HA -0.012 4.331 4.340 0.004 0.000 0.200 42 Q C 2.354 178.292 176.000 -0.102 0.000 0.974 42 Q CA 1.245 57.022 55.803 -0.043 0.000 0.840 42 Q CB -0.351 28.359 28.738 -0.047 0.000 0.898 42 Q HN 0.660 nan 8.270 nan 0.000 0.430 43 A N 0.994 123.736 122.820 -0.130 0.000 2.015 43 A HA -0.202 4.121 4.320 0.004 0.000 0.219 43 A C 1.664 179.149 177.584 -0.164 0.000 1.163 43 A CA 1.331 53.279 52.037 -0.148 0.000 0.646 43 A CB -0.194 18.692 19.000 -0.190 0.000 0.806 43 A HN 0.313 nan 8.150 nan 0.000 0.448 44 E N -0.645 119.423 120.200 -0.220 0.000 2.190 44 E HA 0.122 4.474 4.350 0.004 0.000 0.191 44 E C 2.191 178.430 176.600 -0.601 0.000 0.978 44 E CA 0.556 56.741 56.400 -0.359 0.000 0.839 44 E CB -0.120 29.372 29.700 -0.346 0.000 0.787 44 E HN 0.586 nan 8.360 nan 0.000 0.473 45 A N 1.385 123.851 122.820 -0.589 0.000 1.968 45 A HA -0.185 4.137 4.320 0.004 0.000 0.217 45 A C 2.026 179.477 177.584 -0.221 0.000 1.169 45 A CA 1.064 52.844 52.037 -0.428 0.000 0.638 45 A CB -0.225 18.656 19.000 -0.198 0.000 0.812 45 A HN 0.135 nan 8.150 nan 0.000 0.446 46 E N -0.105 119.993 120.200 -0.170 0.000 2.152 46 E HA -0.055 4.297 4.350 0.004 0.000 0.192 46 E C 1.744 178.282 176.600 -0.103 0.000 0.983 46 E CA 0.825 57.159 56.400 -0.110 0.000 0.818 46 E CB -0.104 29.545 29.700 -0.085 0.000 0.758 46 E HN 0.519 nan 8.360 nan 0.000 0.467 47 A N 0.172 122.917 122.820 -0.125 0.000 2.259 47 A HA 0.106 4.429 4.320 0.004 0.000 0.208 47 A C 0.765 178.286 177.584 -0.105 0.000 1.201 47 A CA 0.580 52.560 52.037 -0.094 0.000 0.824 47 A CB 0.005 18.962 19.000 -0.072 0.000 0.838 47 A HN 0.125 nan 8.150 nan 0.000 0.485 48 S N -1.227 114.386 115.700 -0.145 0.000 3.698 48 S HA -0.163 4.310 4.470 0.004 0.000 0.338 48 S C 0.864 175.383 174.600 -0.134 0.000 1.089 48 S CA 0.887 59.010 58.200 -0.128 0.000 0.991 48 S CB -2.099 61.059 63.200 -0.070 0.000 0.909 48 S HN 0.659 nan 8.310 nan 0.000 0.485 49 I N -0.651 119.778 120.570 -0.236 0.000 2.480 49 I HA 0.109 4.281 4.170 0.004 0.000 0.251 49 I C 0.960 177.002 176.117 -0.126 0.000 1.124 49 I CA 1.165 62.357 61.300 -0.180 0.000 1.444 49 I CB -0.021 37.885 38.000 -0.157 0.000 1.098 49 I HN 0.546 nan 8.210 nan 0.000 0.428 50 F N -0.415 119.497 119.950 -0.063 0.000 2.754 50 F HA 0.817 5.346 4.527 0.004 0.000 0.320 50 F C -0.202 175.570 175.800 -0.047 0.000 1.156 50 F CA -1.696 56.260 58.000 -0.073 0.000 0.950 50 F CB 0.490 39.427 39.000 -0.105 0.000 1.388 50 F HN -0.283 nan 8.300 nan 0.000 0.485 51 A N 0.652 123.631 122.820 0.266 0.000 2.407 51 A HA 0.232 4.554 4.320 0.004 0.000 0.248 51 A C 0.725 178.411 177.584 0.171 0.000 1.082 51 A CA -0.120 52.001 52.037 0.141 0.000 0.785 51 A CB -0.125 18.928 19.000 0.088 0.000 1.020 51 A HN 0.858 nan 8.150 nan 0.000 0.489 52 D N 0.800 121.247 120.400 0.079 0.000 2.219 52 D HA -0.142 4.501 4.640 0.004 0.000 0.205 52 D C 1.126 177.467 176.300 0.069 0.000 0.970 52 D CA 1.873 55.911 54.000 0.063 0.000 0.851 52 D CB -0.115 40.698 40.800 0.021 0.000 0.943 52 D HN 0.803 nan 8.370 nan 0.000 0.488 53 D N 0.647 121.081 120.400 0.056 0.000 2.224 53 D HA -0.121 4.522 4.640 0.004 0.000 0.205 53 D C 1.637 177.960 176.300 0.037 0.000 0.965 53 D CA 0.712 54.734 54.000 0.037 0.000 0.852 53 D CB -0.501 40.313 40.800 0.023 0.000 0.947 53 D HN 0.238 nan 8.370 nan 0.000 0.494 54 E N 0.386 120.619 120.200 0.056 0.000 2.107 54 E HA -0.013 4.340 4.350 0.004 0.000 0.191 54 E C 2.189 178.807 176.600 0.031 0.000 0.982 54 E CA 0.887 57.291 56.400 0.007 0.000 0.809 54 E CB -0.118 29.548 29.700 -0.055 0.000 0.756 54 E HN 0.393 nan 8.360 nan 0.000 0.459 55 A N 1.221 124.140 122.820 0.165 0.000 2.015 55 A HA -0.180 4.142 4.320 0.004 0.000 0.219 55 A C 1.999 179.629 177.584 0.078 0.000 1.163 55 A CA 1.255 53.403 52.037 0.185 0.000 0.646 55 A CB -0.186 18.961 19.000 0.246 0.000 0.806 55 A HN 0.040 nan 8.150 nan 0.000 0.448 56 E N 0.118 120.350 120.200 0.055 0.000 2.216 56 E HA 0.090 4.443 4.350 0.004 0.000 0.192 56 E C 1.892 178.503 176.600 0.017 0.000 0.988 56 E CA 1.050 57.468 56.400 0.029 0.000 0.834 56 E CB -0.356 29.358 29.700 0.023 0.000 0.772 56 E HN 0.472 nan 8.360 nan 0.000 0.479 57 A N -0.012 122.815 122.820 0.011 0.000 2.016 57 A HA 0.017 4.339 4.320 0.004 0.000 0.217 57 A C 2.161 179.742 177.584 -0.004 0.000 1.162 57 A CA 0.648 52.684 52.037 -0.001 0.000 0.662 57 A CB -0.331 18.661 19.000 -0.013 0.000 0.812 57 A HN 0.278 nan 8.150 nan 0.000 0.450 58 I N -0.870 119.697 120.570 -0.006 0.000 2.277 58 I HA -0.140 4.032 4.170 0.004 0.000 0.243 58 I C 2.285 178.401 176.117 -0.002 0.000 1.094 58 I CA 0.788 62.082 61.300 -0.011 0.000 1.393 58 I CB -0.268 37.724 38.000 -0.013 0.000 1.078 58 I HN 0.115 nan 8.210 nan 0.000 0.417 59 V N 0.850 120.769 119.914 0.008 0.000 2.343 59 V HA -0.280 3.842 4.120 0.004 0.000 0.247 59 V C 2.668 178.769 176.094 0.012 0.000 1.051 59 V CA 2.367 64.672 62.300 0.007 0.000 1.036 59 V CB -0.663 31.166 31.823 0.009 0.000 0.654 59 V HN 0.598 nan 8.190 nan 0.000 0.451 60 S N 0.468 116.176 115.700 0.014 0.000 2.436 60 S HA -0.010 4.462 4.470 0.004 0.000 0.228 60 S C 2.028 176.644 174.600 0.026 0.000 1.014 60 S CA 1.187 59.398 58.200 0.018 0.000 0.950 60 S CB -0.277 62.932 63.200 0.015 0.000 0.784 60 S HN 0.518 nan 8.310 nan 0.000 0.504 61 G N 1.519 110.334 108.800 0.024 0.000 2.422 61 G HA2 0.104 4.067 3.960 0.004 0.000 0.218 61 G HA3 0.104 4.067 3.960 0.004 0.000 0.218 61 G C 1.214 176.153 174.900 0.066 0.000 1.140 61 G CA 0.599 45.722 45.100 0.038 0.000 0.775 61 G HN 0.559 nan 8.290 nan 0.000 0.545 62 L N 1.826 123.075 121.223 0.042 0.000 2.741 62 L HA 0.161 4.503 4.340 0.004 0.000 0.237 62 L C 2.516 179.434 176.870 0.080 0.000 1.178 62 L CA 0.419 55.294 54.840 0.059 0.000 0.973 62 L CB 0.391 42.417 42.059 -0.054 0.000 1.255 62 L HN 0.301 nan 8.230 nan 0.000 0.498 63 S N 0.226 115.965 115.700 0.065 0.000 2.383 63 S HA -0.134 4.338 4.470 0.004 0.000 0.227 63 S C 0.772 175.413 174.600 0.067 0.000 1.026 63 S CA 0.437 58.669 58.200 0.053 0.000 0.981 63 S CB -0.243 62.978 63.200 0.035 0.000 0.818 63 S HN 0.642 nan 8.310 nan 0.000 0.472 64 E N 0.231 120.481 120.200 0.084 0.000 2.437 64 E HA 0.448 4.800 4.350 0.004 0.000 0.238 64 E C -1.525 175.154 176.600 0.131 0.000 0.969 64 E CA -0.798 55.652 56.400 0.083 0.000 0.759 64 E CB 0.474 30.198 29.700 0.041 0.000 1.283 64 E HN 0.339 nan 8.360 nan 0.000 0.416 65 F N 3.031 122.982 119.950 0.001 0.000 2.334 65 F HA 0.555 5.085 4.527 0.004 0.000 0.367 65 F C -0.427 175.372 175.800 -0.002 0.000 1.115 65 F CA -0.818 57.182 58.000 0.000 0.000 1.116 65 F CB 0.726 39.728 39.000 0.003 0.000 1.230 65 F HN 0.545 nan 8.300 nan 0.000 0.484 66 A N 5.258 127.794 122.820 -0.473 0.000 2.320 66 A HA 0.738 5.060 4.320 0.004 0.000 0.287 66 A C -0.289 176.779 177.584 -0.859 0.000 1.181 66 A CA -0.089 51.667 52.037 -0.468 0.000 0.831 66 A CB -0.068 18.778 19.000 -0.257 0.000 1.102 66 A HN 1.053 nan 8.150 nan 0.000 0.513 67 A N 2.327 124.776 122.820 -0.619 0.000 2.306 67 A HA 0.528 4.851 4.320 0.004 0.000 0.314 67 A C -0.136 177.315 177.584 -0.222 0.000 1.164 67 A CA -0.528 51.218 52.037 -0.485 0.000 0.822 67 A CB 0.462 19.367 19.000 -0.158 0.000 1.130 67 A HN 0.783 nan 8.150 nan 0.000 0.496 68 D N 2.828 123.142 120.400 -0.144 0.000 2.393 68 D HA 0.176 4.819 4.640 0.004 0.000 0.232 68 D C 0.865 177.148 176.300 -0.029 0.000 1.192 68 D CA -0.180 53.778 54.000 -0.070 0.000 0.882 68 D CB 0.764 41.539 40.800 -0.041 0.000 1.038 68 D HN 0.481 nan 8.370 nan 0.000 0.499 69 M N 2.453 122.035 119.600 -0.030 0.000 2.159 69 M HA -0.155 4.327 4.480 0.004 0.000 0.263 69 M C 1.921 178.223 176.300 0.004 0.000 1.063 69 M CA 1.316 56.610 55.300 -0.011 0.000 1.110 69 M CB -0.130 32.461 32.600 -0.016 0.000 1.374 69 M HN 0.188 nan 8.290 nan 0.000 0.411 70 S N 0.381 116.082 115.700 0.002 0.000 2.353 70 S HA -0.170 4.303 4.470 0.004 0.000 0.222 70 S C 2.058 176.685 174.600 0.045 0.000 1.035 70 S CA 1.531 59.739 58.200 0.012 0.000 1.025 70 S CB -0.924 62.274 63.200 -0.003 0.000 0.902 70 S HN 0.671 nan 8.310 nan 0.000 0.440 71 A N 1.394 124.242 122.820 0.047 0.000 1.933 71 A HA 0.012 4.335 4.320 0.004 0.000 0.218 71 A C 2.143 179.777 177.584 0.083 0.000 1.175 71 A CA 1.102 53.190 52.037 0.085 0.000 0.628 71 A CB -0.763 18.275 19.000 0.063 0.000 0.814 71 A HN 0.445 nan 8.150 nan 0.000 0.444 72 L N -1.240 120.013 121.223 0.050 0.000 2.042 72 L HA -0.192 4.150 4.340 0.004 0.000 0.210 72 L C 2.840 179.728 176.870 0.031 0.000 1.076 72 L CA 1.779 56.640 54.840 0.034 0.000 0.749 72 L CB -0.511 41.562 42.059 0.025 0.000 0.893 72 L HN 0.443 nan 8.230 nan 0.000 0.432 73 R N -0.929 119.598 120.500 0.044 0.000 2.115 73 R HA -0.184 4.159 4.340 0.004 0.000 0.230 73 R C 2.382 178.738 176.300 0.094 0.000 1.111 73 R CA 1.151 57.281 56.100 0.050 0.000 0.976 73 R CB -0.243 30.083 30.300 0.042 0.000 0.870 73 R HN 0.475 nan 8.270 nan 0.000 0.445 74 H N -1.051 118.021 119.070 0.003 0.000 2.462 74 H HA -0.037 4.522 4.556 0.004 0.000 0.292 74 H C 1.628 176.962 175.328 0.011 0.000 1.049 74 H CA 1.091 57.143 56.048 0.007 0.000 1.334 74 H CB 0.206 29.972 29.762 0.006 0.000 1.404 74 H HN 0.365 nan 8.280 nan 0.000 0.544 75 G N 0.565 109.329 108.800 -0.060 0.000 2.408 75 G HA2 -0.223 3.739 3.960 0.004 0.000 0.217 75 G HA3 -0.223 3.739 3.960 0.004 0.000 0.217 75 G C 1.724 176.582 174.900 -0.071 0.000 1.150 75 G CA 0.928 45.966 45.100 -0.103 0.000 0.776 75 G HN 0.423 nan 8.290 nan 0.000 0.542 76 V N -0.075 119.823 119.914 -0.027 0.000 3.129 76 V HA 0.369 4.491 4.120 0.004 0.000 0.259 76 V C 2.720 178.816 176.094 0.004 0.000 1.116 76 V CA 1.656 63.955 62.300 -0.002 0.000 1.127 76 V CB -0.182 31.647 31.823 0.010 0.000 0.742 76 V HN 0.363 nan 8.190 nan 0.000 0.474 77 A N 0.159 122.977 122.820 -0.004 0.000 1.930 77 A HA -0.124 4.198 4.320 0.004 0.000 0.217 77 A C 2.358 179.926 177.584 -0.027 0.000 1.175 77 A CA 2.034 54.076 52.037 0.009 0.000 0.627 77 A CB -0.464 18.575 19.000 0.064 0.000 0.815 77 A HN 0.613 nan 8.150 nan 0.000 0.443 78 K N -0.697 119.643 120.400 -0.099 0.000 2.020 78 K HA -0.077 4.245 4.320 0.004 0.000 0.206 78 K C 0.997 177.570 176.600 -0.045 0.000 1.038 78 K CA 1.362 57.589 56.287 -0.101 0.000 0.947 78 K CB -0.078 32.302 32.500 -0.200 0.000 0.744 78 K HN 0.409 nan 8.250 nan 0.000 0.442 79 D N -1.421 118.956 120.400 -0.038 0.000 2.346 79 D HA 0.046 4.689 4.640 0.004 0.000 0.206 79 D C 0.998 177.315 176.300 0.029 0.000 1.001 79 D CA 1.012 55.011 54.000 -0.003 0.000 0.871 79 D CB 0.966 41.765 40.800 -0.001 0.000 0.943 79 D HN 0.598 nan 8.370 nan 0.000 0.518 80 G N 0.683 109.503 108.800 0.032 0.000 2.217 80 G HA2 -0.255 3.707 3.960 0.004 0.000 0.246 80 G HA3 -0.255 3.707 3.960 0.004 0.000 0.246 80 G C 0.237 175.208 174.900 0.118 0.000 0.990 80 G CA 0.260 45.399 45.100 0.066 0.000 0.627 80 G HN 0.314 nan 8.290 nan 0.000 0.522 81 V N -0.192 119.776 119.914 0.090 0.000 2.932 81 V HA 0.541 4.663 4.120 0.004 0.000 0.307 81 V C 1.144 177.247 176.094 0.015 0.000 1.147 81 V CA 0.125 62.480 62.300 0.091 0.000 0.951 81 V CB 1.838 33.764 31.823 0.171 0.000 1.031 81 V HN 0.457 nan 8.190 nan 0.000 0.426 82 V N 4.637 124.527 119.914 -0.040 0.000 2.626 82 V HA -0.101 4.022 4.120 0.004 0.000 0.252 82 V C 2.141 178.209 176.094 -0.042 0.000 1.067 82 V CA 2.863 65.133 62.300 -0.050 0.000 1.081 82 V CB 0.753 32.525 31.823 -0.085 0.000 0.686 82 V HN 0.884 nan 8.190 nan 0.000 0.468 83 V N 0.817 120.704 119.914 -0.045 0.000 2.295 83 V HA -0.056 4.066 4.120 0.004 0.000 0.246 83 V C 0.260 176.297 176.094 -0.096 0.000 1.049 83 V CA 2.345 64.593 62.300 -0.087 0.000 1.024 83 V CB -1.803 29.944 31.823 -0.127 0.000 0.648 83 V HN 0.528 nan 8.190 nan 0.000 0.447 84 P HA -0.182 nan 4.420 nan 0.000 0.216 84 P C 1.670 178.957 177.300 -0.022 0.000 1.153 84 P CA 2.181 65.267 63.100 -0.024 0.000 0.858 84 P CB -0.047 31.657 31.700 0.006 0.000 0.789 85 E N -0.364 119.826 120.200 -0.017 0.000 2.072 85 E HA -0.164 4.189 4.350 0.004 0.000 0.191 85 E C 1.837 178.448 176.600 0.019 0.000 0.985 85 E CA 0.831 57.232 56.400 0.002 0.000 0.801 85 E CB -1.285 28.416 29.700 0.002 0.000 0.750 85 E HN 0.010 nan 8.360 nan 0.000 0.452 86 L N 0.219 121.444 121.223 0.002 0.000 2.042 86 L HA -0.161 4.182 4.340 0.004 0.000 0.210 86 L C 2.020 178.873 176.870 -0.029 0.000 1.076 86 L CA 1.556 56.407 54.840 0.019 0.000 0.749 86 L CB -0.402 41.640 42.059 -0.027 0.000 0.893 86 L HN 0.242 nan 8.230 nan 0.000 0.432 87 I N -0.595 119.920 120.570 -0.091 0.000 2.252 87 I HA -0.225 3.947 4.170 0.004 0.000 0.245 87 I C 2.643 178.747 176.117 -0.023 0.000 1.102 87 I CA 1.199 62.438 61.300 -0.103 0.000 1.385 87 I CB -1.453 36.454 38.000 -0.155 0.000 1.064 87 I HN 0.412 nan 8.210 nan 0.000 0.414 88 R N 0.986 121.490 120.500 0.007 0.000 2.105 88 R HA -0.196 4.146 4.340 0.004 0.000 0.239 88 R C 2.195 178.534 176.300 0.065 0.000 1.135 88 R CA 1.478 57.599 56.100 0.035 0.000 0.967 88 R CB 0.003 30.324 30.300 0.035 0.000 0.861 88 R HN 0.502 nan 8.270 nan 0.000 0.442 89 Q N -0.424 119.439 119.800 0.106 0.000 2.119 89 Q HA -0.146 4.197 4.340 0.004 0.000 0.201 89 Q C 2.194 178.368 176.000 0.291 0.000 0.972 89 Q CA 1.558 57.491 55.803 0.216 0.000 0.847 89 Q CB -0.037 28.898 28.738 0.329 0.000 0.903 89 Q HN 0.420 nan 8.270 nan 0.000 0.433 90 M N 0.036 119.682 119.600 0.077 0.000 2.132 90 M HA -0.146 4.337 4.480 0.004 0.000 0.263 90 M C 2.109 178.403 176.300 -0.009 0.000 1.065 90 M CA 1.474 56.701 55.300 -0.122 0.000 1.122 90 M CB -0.142 32.264 32.600 -0.323 0.000 1.365 90 M HN 0.099 nan 8.290 nan 0.000 0.411 91 R N 0.113 120.618 120.500 0.009 0.000 2.096 91 R HA -0.057 4.286 4.340 0.004 0.000 0.235 91 R C 2.214 178.533 176.300 0.033 0.000 1.127 91 R CA 1.381 57.489 56.100 0.014 0.000 0.968 91 R CB -0.541 29.768 30.300 0.016 0.000 0.861 91 R HN 0.351 nan 8.270 nan 0.000 0.440 92 A N 1.070 123.927 122.820 0.060 0.000 2.067 92 A HA 0.007 4.330 4.320 0.004 0.000 0.219 92 A C 2.074 179.703 177.584 0.076 0.000 1.158 92 A CA 1.432 53.507 52.037 0.064 0.000 0.661 92 A CB -0.207 18.835 19.000 0.071 0.000 0.801 92 A HN 0.363 nan 8.150 nan 0.000 0.452 93 A N -0.935 121.952 122.820 0.111 0.000 2.275 93 A HA 0.486 4.808 4.320 0.004 0.000 0.212 93 A C 0.374 178.000 177.584 0.069 0.000 1.201 93 A CA 0.189 52.300 52.037 0.122 0.000 0.843 93 A CB 0.013 19.166 19.000 0.254 0.000 0.873 93 A HN 0.234 nan 8.150 nan 0.000 0.492 94 V N 0.853 120.789 119.914 0.037 0.000 2.417 94 V HA 0.584 4.707 4.120 0.004 0.000 0.291 94 V C 0.476 176.571 176.094 0.003 0.000 1.024 94 V CA -0.813 61.493 62.300 0.011 0.000 0.861 94 V CB 1.079 32.894 31.823 -0.013 0.000 0.985 94 V HN 0.410 nan 8.190 nan 0.000 0.436 95 A N 4.189 127.009 122.820 0.001 0.000 2.450 95 A HA 0.680 5.002 4.320 0.004 0.000 0.255 95 A C 1.127 178.702 177.584 -0.015 0.000 1.096 95 A CA 0.819 52.855 52.037 -0.003 0.000 0.778 95 A CB -0.382 18.618 19.000 -0.000 0.000 1.031 95 A HN 2.083 nan 8.150 nan 0.000 0.494 96 G N 1.178 109.969 108.800 -0.015 0.000 2.528 96 G HA2 -0.326 3.636 3.960 0.004 0.000 0.262 96 G HA3 -0.326 3.636 3.960 0.004 0.000 0.262 96 G C 0.955 175.834 174.900 -0.036 0.000 1.200 96 G CA 0.697 45.783 45.100 -0.022 0.000 0.951 96 G HN 1.033 nan 8.290 nan 0.000 0.566 97 Q N 0.180 119.953 119.800 -0.046 0.000 2.230 97 Q HA 0.199 4.541 4.340 0.004 0.000 0.202 97 Q C 2.929 178.865 176.000 -0.106 0.000 0.963 97 Q CA 1.874 57.638 55.803 -0.066 0.000 0.866 97 Q CB -0.396 28.305 28.738 -0.061 0.000 0.931 97 Q HN 1.118 nan 8.270 nan 0.000 0.452 98 A N 0.436 123.190 122.820 -0.110 0.000 2.070 98 A HA -0.058 4.264 4.320 0.004 0.000 0.220 98 A C 2.160 179.653 177.584 -0.152 0.000 1.159 98 A CA 1.252 53.191 52.037 -0.164 0.000 0.656 98 A CB -0.579 18.350 19.000 -0.119 0.000 0.800 98 A HN 0.508 nan 8.150 nan 0.000 0.453 99 A N 0.334 123.099 122.820 -0.091 0.000 1.972 99 A HA -0.172 4.150 4.320 0.004 0.000 0.219 99 A C 1.654 179.202 177.584 -0.061 0.000 1.169 99 A CA 1.726 53.727 52.037 -0.060 0.000 0.635 99 A CB -0.442 18.541 19.000 -0.030 0.000 0.810 99 A HN 0.474 nan 8.150 nan 0.000 0.446 100 D N 0.121 120.471 120.400 -0.083 0.000 2.178 100 D HA -0.103 4.540 4.640 0.004 0.000 0.201 100 D C 1.546 177.789 176.300 -0.094 0.000 0.980 100 D CA 1.036 54.993 54.000 -0.072 0.000 0.842 100 D CB -0.137 40.613 40.800 -0.084 0.000 0.948 100 D HN 0.333 nan 8.370 nan 0.000 0.472 101 K N 0.797 121.069 120.400 -0.213 0.000 2.418 101 K HA 0.051 4.373 4.320 0.004 0.000 0.195 101 K C 0.971 177.512 176.600 -0.098 0.000 1.035 101 K CA -0.105 55.993 56.287 -0.315 0.000 1.003 101 K CB -0.067 31.890 32.500 -0.905 0.000 0.793 101 K HN 0.141 nan 8.250 nan 0.000 0.494 102 V N 1.818 121.711 119.914 -0.035 0.000 2.673 102 V HA -0.032 4.090 4.120 0.004 0.000 0.303 102 V C 0.627 176.857 176.094 0.228 0.000 1.046 102 V CA 0.573 62.918 62.300 0.075 0.000 1.126 102 V CB 0.039 31.877 31.823 0.025 0.000 0.934 102 V HN 0.783 nan 8.190 nan 0.000 0.487 103 H N 2.947 122.103 119.070 0.143 0.000 3.636 103 H HA -0.224 4.334 4.556 0.004 0.000 0.179 103 H C -0.269 175.199 175.328 0.233 0.000 0.968 103 H CA 0.926 57.087 56.048 0.189 0.000 1.220 103 H CB -2.091 27.754 29.762 0.138 0.000 1.023 103 H HN 0.879 nan 8.280 nan 0.000 0.366 104 F N 1.027 121.029 119.950 0.087 0.000 2.607 104 F HA 0.313 4.843 4.527 0.005 0.000 0.374 104 F C 1.769 177.610 175.800 0.067 0.000 1.104 104 F CA 2.403 60.442 58.000 0.064 0.000 1.296 104 F CB 0.214 39.295 39.000 0.135 0.000 1.085 104 F HN 0.451 nan 8.300 nan 0.000 0.584 105 G N 3.300 111.596 108.800 -0.839 0.000 2.253 105 G HA2 -0.198 3.765 3.960 0.004 0.000 0.251 105 G HA3 -0.198 3.765 3.960 0.004 0.000 0.251 105 G C 0.032 174.729 174.900 -0.339 0.000 0.998 105 G CA 0.052 44.769 45.100 -0.638 0.000 0.621 105 G HN 1.349 nan 8.290 nan 0.000 0.524 106 A N -0.583 122.086 122.820 -0.252 0.000 2.294 106 A HA 0.891 5.213 4.320 0.004 0.000 0.330 106 A C 0.290 177.688 177.584 -0.311 0.000 1.133 106 A CA 0.950 52.902 52.037 -0.141 0.000 0.836 106 A CB 1.505 20.602 19.000 0.161 0.000 1.190 106 A HN 1.010 nan 8.150 nan 0.000 0.492 107 T N -0.814 113.692 114.554 -0.079 0.000 2.919 107 T HA 0.404 4.756 4.350 0.004 0.000 0.282 107 T C 1.472 176.247 174.700 0.124 0.000 1.020 107 T CA 0.276 62.374 62.100 -0.002 0.000 0.994 107 T CB 1.247 70.066 68.868 -0.082 0.000 1.180 107 T HN 0.517 nan 8.240 nan 0.000 0.566 108 S N 0.250 116.010 115.700 0.101 0.000 2.368 108 S HA -0.106 4.366 4.470 0.004 0.000 0.224 108 S C 1.940 176.579 174.600 0.066 0.000 1.029 108 S CA 1.405 59.671 58.200 0.111 0.000 0.988 108 S CB -0.348 62.941 63.200 0.149 0.000 0.838 108 S HN 0.731 nan 8.310 nan 0.000 0.462 109 Q N 0.781 120.534 119.800 -0.078 0.000 2.170 109 Q HA -0.175 4.168 4.340 0.004 0.000 0.203 109 Q C 1.160 177.008 176.000 -0.253 0.000 0.976 109 Q CA 1.369 57.011 55.803 -0.267 0.000 0.858 109 Q CB -0.080 28.075 28.738 -0.971 0.000 0.907 109 Q HN 0.373 nan 8.270 nan 0.000 0.433 110 D N -0.108 120.165 120.400 -0.212 0.000 2.106 110 D HA -0.192 4.450 4.640 0.004 0.000 0.191 110 D C 1.851 177.834 176.300 -0.528 0.000 0.997 110 D CA 1.714 55.611 54.000 -0.172 0.000 0.834 110 D CB -0.441 40.411 40.800 0.088 0.000 0.956 110 D HN 0.286 nan 8.370 nan 0.000 0.448 111 V N 0.325 119.864 119.914 -0.625 0.000 2.591 111 V HA -0.106 4.017 4.120 0.004 0.000 0.249 111 V C 2.164 178.050 176.094 -0.347 0.000 1.053 111 V CA 0.860 62.654 62.300 -0.844 0.000 1.068 111 V CB -0.290 31.205 31.823 -0.546 0.000 0.689 111 V HN 0.124 nan 8.190 nan 0.000 0.462 112 I N 0.492 120.982 120.570 -0.133 0.000 2.163 112 I HA -0.154 4.019 4.170 0.004 0.000 0.240 112 I C 2.347 178.505 176.117 0.068 0.000 1.081 112 I CA 2.114 63.413 61.300 -0.002 0.000 1.353 112 I CB -0.563 37.542 38.000 0.176 0.000 1.054 112 I HN 0.291 nan 8.210 nan 0.000 0.407 113 D N 0.235 120.705 120.400 0.115 0.000 2.219 113 D HA -0.114 4.528 4.640 0.004 0.000 0.205 113 D C 2.169 178.566 176.300 0.162 0.000 0.970 113 D CA 1.210 55.310 54.000 0.167 0.000 0.851 113 D CB -0.157 40.614 40.800 -0.048 0.000 0.943 113 D HN 0.270 nan 8.370 nan 0.000 0.488 114 T N -0.588 113.986 114.554 0.032 0.000 2.812 114 T HA -0.121 4.231 4.350 0.004 0.000 0.264 114 T C 1.984 176.747 174.700 0.105 0.000 1.042 114 T CA 1.294 63.462 62.100 0.114 0.000 1.140 114 T CB -0.181 68.754 68.868 0.112 0.000 0.870 114 T HN 0.056 nan 8.240 nan 0.000 0.445 115 S N 0.984 116.699 115.700 0.026 0.000 2.383 115 S HA -0.099 4.373 4.470 0.004 0.000 0.229 115 S C 2.021 176.637 174.600 0.027 0.000 1.030 115 S CA 0.927 59.137 58.200 0.016 0.000 1.002 115 S CB -0.478 62.705 63.200 -0.030 0.000 0.829 115 S HN 0.307 nan 8.310 nan 0.000 0.467 116 L N 1.477 122.748 121.223 0.080 0.000 1.976 116 L HA -0.022 4.320 4.340 0.004 0.000 0.209 116 L C 2.401 179.353 176.870 0.137 0.000 1.071 116 L CA 2.045 56.962 54.840 0.128 0.000 0.746 116 L CB -0.693 41.509 42.059 0.237 0.000 0.890 116 L HN 0.285 nan 8.230 nan 0.000 0.432 117 M N -0.959 118.771 119.600 0.216 0.000 2.108 117 M HA -0.214 4.268 4.480 0.004 0.000 0.261 117 M C 2.368 178.716 176.300 0.079 0.000 1.066 117 M CA 1.714 57.161 55.300 0.244 0.000 1.107 117 M CB -1.299 31.510 32.600 0.348 0.000 1.356 117 M HN 0.304 nan 8.290 nan 0.000 0.406 118 L N -0.816 120.434 121.223 0.044 0.000 1.989 118 L HA -0.260 4.083 4.340 0.004 0.000 0.211 118 L C 2.636 179.425 176.870 -0.136 0.000 1.071 118 L CA 1.523 56.339 54.840 -0.039 0.000 0.749 118 L CB -0.522 41.535 42.059 -0.003 0.000 0.890 118 L HN 0.269 nan 8.230 nan 0.000 0.431 119 R N -0.427 119.992 120.500 -0.135 0.000 2.115 119 R HA -0.060 4.282 4.340 0.004 0.000 0.226 119 R C 2.250 178.390 176.300 -0.267 0.000 1.100 119 R CA 0.876 56.839 56.100 -0.228 0.000 0.980 119 R CB -0.223 29.899 30.300 -0.297 0.000 0.875 119 R HN 0.300 nan 8.270 nan 0.000 0.445 120 L N 0.691 121.802 121.223 -0.186 0.000 2.141 120 L HA -0.149 4.193 4.340 0.004 0.000 0.209 120 L C 2.531 179.108 176.870 -0.487 0.000 1.094 120 L CA 1.237 55.996 54.840 -0.134 0.000 0.763 120 L CB -0.365 41.712 42.059 0.030 0.000 0.908 120 L HN 0.175 nan 8.230 nan 0.000 0.437 121 K N 0.399 120.281 120.400 -0.864 0.000 2.097 121 K HA -0.149 4.174 4.320 0.004 0.000 0.205 121 K C 2.176 178.457 176.600 -0.532 0.000 1.050 121 K CA 1.196 56.722 56.287 -1.269 0.000 0.938 121 K CB 0.039 31.957 32.500 -0.971 0.000 0.718 121 K HN 0.226 nan 8.250 nan 0.000 0.442 122 M N 0.057 119.462 119.600 -0.325 0.000 2.099 122 M HA -0.106 4.377 4.480 0.004 0.000 0.262 122 M C 2.394 178.624 176.300 -0.117 0.000 1.067 122 M CA 1.585 56.776 55.300 -0.181 0.000 1.124 122 M CB -0.300 32.206 32.600 -0.156 0.000 1.353 122 M HN 0.213 nan 8.290 nan 0.000 0.410 123 A N 0.564 123.320 122.820 -0.106 0.000 1.933 123 A HA -0.052 4.271 4.320 0.004 0.000 0.218 123 A C 2.352 179.999 177.584 0.105 0.000 1.175 123 A CA 1.971 54.024 52.037 0.026 0.000 0.628 123 A CB -0.871 18.198 19.000 0.114 0.000 0.814 123 A HN 0.511 nan 8.150 nan 0.000 0.444 124 A N -0.662 122.220 122.820 0.104 0.000 2.066 124 A HA -0.034 4.289 4.320 0.004 0.000 0.218 124 A C 1.854 179.518 177.584 0.133 0.000 1.157 124 A CA 1.399 53.572 52.037 0.227 0.000 0.670 124 A CB -0.333 18.895 19.000 0.380 0.000 0.804 124 A HN 0.633 nan 8.150 nan 0.000 0.453 125 E N -0.188 120.032 120.200 0.033 0.000 2.046 125 E HA -0.087 4.266 4.350 0.004 0.000 0.190 125 E C 1.767 178.393 176.600 0.043 0.000 0.982 125 E CA 1.062 57.482 56.400 0.032 0.000 0.800 125 E CB -0.216 29.474 29.700 -0.015 0.000 0.756 125 E HN 0.675 nan 8.360 nan 0.000 0.449 126 I N 0.956 121.545 120.570 0.032 0.000 2.163 126 I HA -0.294 3.878 4.170 0.004 0.000 0.243 126 I C 2.307 178.456 176.117 0.054 0.000 1.085 126 I CA 1.121 62.441 61.300 0.033 0.000 1.347 126 I CB -0.201 37.815 38.000 0.026 0.000 1.044 126 I HN 0.127 nan 8.210 nan 0.000 0.408 127 I N 0.611 121.229 120.570 0.079 0.000 2.226 127 I HA -0.295 3.878 4.170 0.004 0.000 0.245 127 I C 2.740 178.913 176.117 0.093 0.000 1.100 127 I CA 1.356 62.709 61.300 0.089 0.000 1.374 127 I CB -0.403 37.665 38.000 0.113 0.000 1.057 127 I HN 0.200 nan 8.210 nan 0.000 0.413 128 A N 0.111 122.995 122.820 0.107 0.000 1.930 128 A HA -0.174 4.149 4.320 0.004 0.000 0.217 128 A C 2.353 179.990 177.584 0.088 0.000 1.175 128 A CA 2.240 54.341 52.037 0.107 0.000 0.627 128 A CB -0.950 18.122 19.000 0.120 0.000 0.815 128 A HN 0.375 nan 8.150 nan 0.000 0.443 129 T N -0.382 114.215 114.554 0.073 0.000 2.821 129 T HA -0.097 4.256 4.350 0.004 0.000 0.267 129 T C 2.052 176.797 174.700 0.076 0.000 1.046 129 T CA 1.398 63.538 62.100 0.066 0.000 1.139 129 T CB -0.194 68.699 68.868 0.041 0.000 0.871 129 T HN 0.498 nan 8.240 nan 0.000 0.454 130 R N 0.203 120.741 120.500 0.062 0.000 2.092 130 R HA 0.042 4.384 4.340 0.004 0.000 0.231 130 R C 2.321 178.683 176.300 0.103 0.000 1.119 130 R CA 0.739 56.879 56.100 0.066 0.000 0.970 130 R CB -0.535 29.793 30.300 0.046 0.000 0.864 130 R HN 0.198 nan 8.270 nan 0.000 0.440 131 L N 0.531 121.809 121.223 0.092 0.000 1.989 131 L HA -0.059 4.284 4.340 0.004 0.000 0.211 131 L C 2.182 179.103 176.870 0.084 0.000 1.071 131 L CA 2.157 57.050 54.840 0.088 0.000 0.749 131 L CB -1.240 40.876 42.059 0.095 0.000 0.890 131 L HN 0.207 nan 8.230 nan 0.000 0.431 132 G N -1.876 106.978 108.800 0.091 0.000 2.422 132 G HA2 -0.336 3.626 3.960 0.004 0.000 0.218 132 G HA3 -0.336 3.626 3.960 0.004 0.000 0.218 132 G C 1.710 176.661 174.900 0.084 0.000 1.146 132 G CA 0.885 46.032 45.100 0.077 0.000 0.769 132 G HN 0.616 nan 8.290 nan 0.000 0.547 133 H N 0.011 119.093 119.070 0.021 0.000 2.423 133 H HA 0.044 4.603 4.556 0.004 0.000 0.297 133 H C 2.406 177.739 175.328 0.008 0.000 1.075 133 H CA 1.220 57.278 56.048 0.016 0.000 1.342 133 H CB 0.039 29.812 29.762 0.019 0.000 1.395 133 H HN 0.280 nan 8.280 nan 0.000 0.530 134 L N 0.804 122.096 121.223 0.115 0.000 2.156 134 L HA -0.026 4.317 4.340 0.004 0.000 0.208 134 L C 2.304 179.148 176.870 -0.043 0.000 1.095 134 L CA 0.992 55.854 54.840 0.036 0.000 0.770 134 L CB -0.562 41.523 42.059 0.044 0.000 0.914 134 L HN 0.197 nan 8.230 nan 0.000 0.439 135 I N -0.374 120.180 120.570 -0.026 0.000 2.286 135 I HA -0.261 3.912 4.170 0.004 0.000 0.248 135 I C 1.851 177.936 176.117 -0.053 0.000 1.115 135 I CA 1.163 62.442 61.300 -0.035 0.000 1.392 135 I CB -0.388 37.605 38.000 -0.011 0.000 1.065 135 I HN 0.265 nan 8.210 nan 0.000 0.418 136 D N 0.106 120.456 120.400 -0.083 0.000 2.149 136 D HA -0.119 4.524 4.640 0.004 0.000 0.201 136 D C 2.236 178.459 176.300 -0.128 0.000 0.972 136 D CA 1.379 55.312 54.000 -0.112 0.000 0.835 136 D CB -0.291 40.409 40.800 -0.166 0.000 0.966 136 D HN 0.246 nan 8.370 nan 0.000 0.476 137 T N 1.173 115.628 114.554 -0.166 0.000 2.708 137 T HA -0.105 4.247 4.350 0.004 0.000 0.266 137 T C 1.886 176.559 174.700 -0.046 0.000 1.037 137 T CA 0.526 62.559 62.100 -0.112 0.000 1.146 137 T CB -0.167 68.649 68.868 -0.088 0.000 0.865 137 T HN -0.003 nan 8.240 nan 0.000 0.435 138 L N 1.118 122.308 121.223 -0.054 0.000 2.093 138 L HA 0.154 4.496 4.340 0.004 0.000 0.208 138 L C 2.762 179.643 176.870 0.018 0.000 1.085 138 L CA 1.459 56.286 54.840 -0.023 0.000 0.755 138 L CB -1.412 40.590 42.059 -0.094 0.000 0.904 138 L HN 0.358 nan 8.230 nan 0.000 0.435 139 G N -1.116 107.679 108.800 -0.009 0.000 2.422 139 G HA2 -0.259 3.704 3.960 0.004 0.000 0.218 139 G HA3 -0.259 3.704 3.960 0.004 0.000 0.218 139 G C 1.283 176.187 174.900 0.006 0.000 1.146 139 G CA 0.761 45.860 45.100 -0.002 0.000 0.769 139 G HN 0.322 nan 8.290 nan 0.000 0.547 140 D N 0.365 120.763 120.400 -0.003 0.000 2.144 140 D HA -0.036 4.607 4.640 0.004 0.000 0.200 140 D C 2.599 178.920 176.300 0.035 0.000 0.978 140 D CA 0.343 54.347 54.000 0.008 0.000 0.833 140 D CB -0.184 40.611 40.800 -0.009 0.000 0.961 140 D HN 0.287 nan 8.370 nan 0.000 0.470 141 L N 0.438 121.692 121.223 0.051 0.000 2.093 141 L HA -0.115 4.228 4.340 0.004 0.000 0.208 141 L C 2.409 179.332 176.870 0.087 0.000 1.085 141 L CA 1.073 55.964 54.840 0.085 0.000 0.755 141 L CB -0.284 41.854 42.059 0.131 0.000 0.904 141 L HN -0.014 nan 8.230 nan 0.000 0.435 142 A N -0.336 122.528 122.820 0.074 0.000 1.968 142 A HA -0.143 4.179 4.320 0.004 0.000 0.217 142 A C 2.434 180.048 177.584 0.050 0.000 1.169 142 A CA 1.670 53.737 52.037 0.050 0.000 0.638 142 A CB -0.408 18.607 19.000 0.025 0.000 0.812 142 A HN 0.498 nan 8.150 nan 0.000 0.446 143 S N -0.594 115.135 115.700 0.050 0.000 2.446 143 S HA -0.034 4.439 4.470 0.004 0.000 0.225 143 S C 1.929 176.584 174.600 0.091 0.000 1.016 143 S CA 0.732 58.966 58.200 0.058 0.000 0.943 143 S CB -0.289 62.931 63.200 0.032 0.000 0.786 143 S HN 0.611 nan 8.310 nan 0.000 0.508 144 R N 1.333 121.886 120.500 0.088 0.000 2.075 144 R HA -0.037 4.306 4.340 0.004 0.000 0.232 144 R C 0.465 176.877 176.300 0.188 0.000 1.126 144 R CA 1.734 57.901 56.100 0.113 0.000 0.963 144 R CB -0.045 30.304 30.300 0.082 0.000 0.858 144 R HN 0.274 nan 8.270 nan 0.000 0.435 145 D N -1.824 118.646 120.400 0.118 0.000 2.469 145 D HA 0.125 4.767 4.640 0.004 0.000 0.213 145 D C 1.098 177.324 176.300 -0.124 0.000 1.135 145 D CA 0.238 54.239 54.000 0.002 0.000 0.834 145 D CB 0.945 41.749 40.800 0.007 0.000 1.009 145 D HN 0.375 nan 8.370 nan 0.000 0.507 146 G N 0.703 109.520 108.800 0.029 0.000 2.484 146 G HA2 -0.230 3.733 3.960 0.004 0.000 0.218 146 G HA3 -0.230 3.733 3.960 0.004 0.000 0.218 146 G C 1.334 176.222 174.900 -0.019 0.000 1.130 146 G CA 0.541 45.639 45.100 -0.004 0.000 0.784 146 G HN 0.407 nan 8.290 nan 0.000 0.543 147 H N 0.426 119.494 119.070 -0.003 0.000 2.491 147 H HA 0.138 4.697 4.556 0.004 0.000 0.290 147 H C 0.504 175.830 175.328 -0.003 0.000 1.050 147 H CA 0.515 56.560 56.048 -0.005 0.000 1.309 147 H CB -0.154 29.607 29.762 -0.001 0.000 1.392 147 H HN 0.166 nan 8.280 nan 0.000 0.554 148 K N 3.099 123.194 120.400 -0.507 0.000 2.326 148 K HA 0.186 4.509 4.320 0.004 0.000 0.275 148 K C -2.315 174.203 176.600 -0.137 0.000 1.018 148 K CA -1.673 54.419 56.287 -0.325 0.000 0.962 148 K CB 0.697 32.985 32.500 -0.354 0.000 0.953 148 K HN 0.214 nan 8.250 nan 0.000 0.475 149 P HA 0.229 nan 4.420 nan 0.000 0.281 149 P C -0.870 176.409 177.300 -0.034 0.000 1.249 149 P CA -0.273 62.800 63.100 -0.046 0.000 0.810 149 P CB 0.923 32.606 31.700 -0.028 0.000 1.008 150 L N 0.769 121.975 121.223 -0.028 0.000 2.388 150 L HA 0.387 4.729 4.340 0.004 0.000 0.264 150 L C 0.202 177.060 176.870 -0.020 0.000 0.998 150 L CA -0.701 54.137 54.840 -0.004 0.000 0.817 150 L CB 2.339 44.400 42.059 0.004 0.000 1.338 150 L HN 0.229 nan 8.230 nan 0.000 0.414 151 T N 1.345 115.893 114.554 -0.010 0.000 2.779 151 T HA 0.270 4.623 4.350 0.004 0.000 0.296 151 T C 0.491 175.108 174.700 -0.138 0.000 0.938 151 T CA -0.370 61.658 62.100 -0.119 0.000 1.119 151 T CB 0.997 69.755 68.868 -0.182 0.000 0.891 151 T HN 0.699 nan 8.240 nan 0.000 0.526 152 G N 1.862 110.557 108.800 -0.175 0.000 2.527 152 G HA2 0.427 4.389 3.960 0.004 0.000 0.248 152 G HA3 0.427 4.389 3.960 0.004 0.000 0.248 152 G C -1.245 173.490 174.900 -0.275 0.000 1.231 152 G CA -0.341 44.693 45.100 -0.109 0.000 0.838 152 G HN 0.694 nan 8.290 nan 0.000 0.570 153 Y N -0.090 120.214 120.300 0.005 0.000 2.331 153 Y HA 0.428 4.980 4.550 0.004 0.000 0.326 153 Y C 0.406 176.313 175.900 0.012 0.000 1.020 153 Y CA -0.738 57.369 58.100 0.011 0.000 1.136 153 Y CB 2.381 40.852 38.460 0.019 0.000 1.157 153 Y HN 0.683 nan 8.280 nan 0.000 0.444 154 T N 0.556 115.181 114.554 0.119 0.000 2.786 154 T HA 0.509 4.861 4.350 0.004 0.000 0.283 154 T C -0.129 174.620 174.700 0.082 0.000 0.992 154 T CA -1.056 61.093 62.100 0.082 0.000 0.954 154 T CB 1.103 69.993 68.868 0.036 0.000 0.934 154 T HN 0.738 nan 8.240 nan 0.000 0.440 155 R N 3.295 123.840 120.500 0.076 0.000 3.336 155 R HA -0.158 4.184 4.340 0.004 0.000 0.260 155 R C 0.177 176.520 176.300 0.071 0.000 1.032 155 R CA 0.373 56.510 56.100 0.061 0.000 0.693 155 R CB -1.728 28.598 30.300 0.043 0.000 1.134 155 R HN 0.829 nan 8.270 nan 0.000 0.433 156 M N -2.797 116.860 119.600 0.095 0.000 2.872 156 M HA -0.211 4.271 4.480 0.004 0.000 0.200 156 M C -0.527 175.856 176.300 0.139 0.000 0.582 156 M CA 1.557 56.911 55.300 0.090 0.000 0.706 156 M CB -1.544 31.082 32.600 0.044 0.000 2.560 156 M HN 0.426 nan 8.290 nan 0.000 0.476 157 Q N -0.516 119.394 119.800 0.184 0.000 2.347 157 Q HA 0.765 5.107 4.340 0.004 0.000 0.271 157 Q C -0.127 175.958 176.000 0.141 0.000 1.064 157 Q CA -0.098 55.803 55.803 0.164 0.000 0.800 157 Q CB 2.176 30.957 28.738 0.072 0.000 1.304 157 Q HN 0.382 nan 8.270 nan 0.000 0.438 158 A N 1.468 124.302 122.820 0.024 0.000 2.566 158 A HA 0.446 4.769 4.320 0.004 0.000 0.245 158 A C 0.006 177.445 177.584 -0.242 0.000 1.056 158 A CA 0.906 52.710 52.037 -0.389 0.000 0.757 158 A CB -0.070 18.766 19.000 -0.273 0.000 0.979 158 A HN 0.742 nan 8.150 nan 0.000 0.508 159 A N 2.597 125.236 122.820 -0.302 0.000 2.616 159 A HA 0.801 5.123 4.320 0.004 0.000 0.253 159 A C 0.475 177.964 177.584 -0.159 0.000 1.239 159 A CA -0.320 51.622 52.037 -0.159 0.000 0.914 159 A CB -0.113 18.824 19.000 -0.105 0.000 1.454 159 A HN 1.440 nan 8.150 nan 0.000 0.460 160 I N -1.311 119.197 120.570 -0.102 0.000 3.194 160 I HA 0.522 4.695 4.170 0.004 0.000 0.283 160 I C 0.782 176.843 176.117 -0.093 0.000 1.199 160 I CA -0.260 60.989 61.300 -0.085 0.000 1.328 160 I CB -0.022 37.944 38.000 -0.056 0.000 1.404 160 I HN 0.562 nan 8.210 nan 0.000 0.618 161 G N 3.181 111.938 108.800 -0.073 0.000 2.398 161 G HA2 0.474 4.436 3.960 0.004 0.000 0.246 161 G HA3 0.474 4.436 3.960 0.004 0.000 0.246 161 G C -0.257 174.612 174.900 -0.052 0.000 1.289 161 G CA -0.609 44.453 45.100 -0.063 0.000 0.869 161 G HN 0.843 nan 8.290 nan 0.000 0.543 162 I N -0.812 119.727 120.570 -0.051 0.000 3.595 162 I HA 0.862 5.035 4.170 0.004 0.000 0.289 162 I C 0.257 176.346 176.117 -0.047 0.000 1.145 162 I CA -1.129 60.142 61.300 -0.048 0.000 1.071 162 I CB 1.970 39.938 38.000 -0.053 0.000 1.364 162 I HN 0.548 nan 8.210 nan 0.000 0.486 163 T N -1.657 112.864 114.554 -0.054 0.000 2.927 163 T HA 0.449 4.801 4.350 0.004 0.000 0.286 163 T C 0.767 175.418 174.700 -0.082 0.000 1.040 163 T CA -0.627 61.437 62.100 -0.059 0.000 1.010 163 T CB 1.756 70.597 68.868 -0.044 0.000 1.177 163 T HN 0.384 nan 8.240 nan 0.000 0.546 164 V N 1.210 121.071 119.914 -0.088 0.000 2.407 164 V HA -0.065 4.058 4.120 0.004 0.000 0.248 164 V C 3.095 179.109 176.094 -0.133 0.000 1.055 164 V CA 2.325 64.565 62.300 -0.099 0.000 1.049 164 V CB -1.520 30.258 31.823 -0.075 0.000 0.662 164 V HN 1.052 nan 8.190 nan 0.000 0.455 165 A N 0.008 122.771 122.820 -0.095 0.000 1.902 165 A HA -0.261 4.062 4.320 0.004 0.000 0.217 165 A C 1.994 179.495 177.584 -0.138 0.000 1.181 165 A CA 2.012 53.993 52.037 -0.093 0.000 0.623 165 A CB -0.622 18.352 19.000 -0.045 0.000 0.818 165 A HN 0.550 nan 8.150 nan 0.000 0.443 166 D N -0.666 119.658 120.400 -0.126 0.000 2.123 166 D HA -0.188 4.455 4.640 0.004 0.000 0.196 166 D C 2.090 178.264 176.300 -0.211 0.000 0.992 166 D CA 1.862 55.782 54.000 -0.133 0.000 0.833 166 D CB -0.265 40.477 40.800 -0.096 0.000 0.954 166 D HN 0.576 nan 8.370 nan 0.000 0.455 167 R N 0.977 121.302 120.500 -0.291 0.000 2.075 167 R HA 0.102 4.444 4.340 0.004 0.000 0.226 167 R C 2.046 177.796 176.300 -0.918 0.000 1.114 167 R CA 1.455 57.268 56.100 -0.479 0.000 0.972 167 R CB -0.465 29.596 30.300 -0.398 0.000 0.869 167 R HN 0.028 nan 8.270 nan 0.000 0.437 168 A N 0.850 123.179 122.820 -0.819 0.000 1.978 168 A HA -0.065 4.257 4.320 0.004 0.000 0.220 168 A C 2.387 179.752 177.584 -0.364 0.000 1.170 168 A CA 1.611 53.212 52.037 -0.728 0.000 0.636 168 A CB -0.992 17.856 19.000 -0.253 0.000 0.810 168 A HN 0.544 nan 8.150 nan 0.000 0.448 169 A N -0.553 122.104 122.820 -0.272 0.000 1.978 169 A HA 0.068 4.391 4.320 0.004 0.000 0.220 169 A C 2.220 179.734 177.584 -0.116 0.000 1.170 169 A CA 1.804 53.753 52.037 -0.147 0.000 0.636 169 A CB -1.108 17.820 19.000 -0.119 0.000 0.810 169 A HN 0.815 nan 8.150 nan 0.000 0.448 170 G N -2.881 105.805 108.800 -0.190 0.000 2.920 170 G HA2 0.056 4.018 3.960 0.004 0.000 0.208 170 G HA3 0.056 4.018 3.960 0.004 0.000 0.208 170 G C 1.002 175.988 174.900 0.143 0.000 1.159 170 G CA 0.441 45.508 45.100 -0.055 0.000 0.784 170 G HN 0.582 nan 8.290 nan 0.000 0.535 171 W N -0.320 120.978 121.300 -0.003 0.000 2.735 171 W HA 0.426 5.088 4.660 0.003 0.000 0.264 171 W C 1.986 178.442 176.519 -0.104 0.000 1.233 171 W CA -0.403 56.916 57.345 -0.044 0.000 1.408 171 W CB -0.354 29.047 29.460 -0.098 0.000 1.038 171 W HN 0.138 nan 8.180 nan 0.000 0.603 172 I N 0.073 120.715 120.570 0.120 0.000 2.512 172 I HA -0.031 4.141 4.170 0.004 0.000 0.247 172 I C 2.555 178.661 176.117 -0.019 0.000 1.094 172 I CA 1.093 62.409 61.300 0.027 0.000 1.427 172 I CB -0.869 37.138 38.000 0.011 0.000 1.149 172 I HN -0.229 nan 8.210 nan 0.000 0.438 173 A N 1.753 124.557 122.820 -0.026 0.000 1.892 173 A HA -0.139 4.184 4.320 0.004 0.000 0.218 173 A C -0.123 177.400 177.584 -0.101 0.000 1.188 173 A CA 1.992 53.999 52.037 -0.051 0.000 0.631 173 A CB -2.018 16.958 19.000 -0.040 0.000 0.822 173 A HN 0.267 nan 8.150 nan 0.000 0.447 174 P HA -0.086 nan 4.420 nan 0.000 0.218 174 P C 1.405 178.337 177.300 -0.613 0.000 1.149 174 P CA 0.708 63.629 63.100 -0.298 0.000 0.817 174 P CB -0.134 31.484 31.700 -0.137 0.000 0.785 175 L N -0.513 120.541 121.223 -0.283 0.000 2.131 175 L HA -0.161 4.182 4.340 0.004 0.000 0.210 175 L C 2.271 179.069 176.870 -0.120 0.000 1.092 175 L CA 1.490 56.234 54.840 -0.162 0.000 0.759 175 L CB -0.744 41.304 42.059 -0.019 0.000 0.903 175 L HN 0.048 nan 8.230 nan 0.000 0.435 176 E N -0.271 119.862 120.200 -0.111 0.000 2.152 176 E HA -0.156 4.197 4.350 0.004 0.000 0.192 176 E C 2.316 178.881 176.600 -0.058 0.000 0.983 176 E CA 0.598 56.965 56.400 -0.055 0.000 0.818 176 E CB 0.091 29.767 29.700 -0.040 0.000 0.758 176 E HN 0.405 nan 8.360 nan 0.000 0.467 177 R N 0.042 120.459 120.500 -0.137 0.000 2.092 177 R HA -0.095 4.247 4.340 0.004 0.000 0.231 177 R C 2.151 178.457 176.300 0.011 0.000 1.119 177 R CA 1.072 57.121 56.100 -0.085 0.000 0.970 177 R CB -0.226 30.006 30.300 -0.113 0.000 0.864 177 R HN 0.302 nan 8.270 nan 0.000 0.440 178 H N 0.705 119.798 119.070 0.038 0.000 2.389 178 H HA -0.070 4.488 4.556 0.003 0.000 0.299 178 H C 2.134 177.494 175.328 0.053 0.000 1.081 178 H CA 0.723 56.794 56.048 0.039 0.000 1.345 178 H CB -0.373 29.407 29.762 0.030 0.000 1.393 178 H HN 0.148 nan 8.280 nan 0.000 0.520 179 L N 0.228 121.539 121.223 0.147 0.000 2.012 179 L HA -0.184 4.159 4.340 0.004 0.000 0.210 179 L C 2.353 179.291 176.870 0.112 0.000 1.073 179 L CA 1.124 56.034 54.840 0.116 0.000 0.748 179 L CB -0.255 41.850 42.059 0.077 0.000 0.891 179 L HN 0.203 nan 8.230 nan 0.000 0.431 180 L N 0.074 121.351 121.223 0.090 0.000 2.046 180 L HA -0.203 4.139 4.340 0.004 0.000 0.208 180 L C 2.688 179.624 176.870 0.110 0.000 1.077 180 L CA 1.657 56.548 54.840 0.085 0.000 0.747 180 L CB -0.648 41.446 42.059 0.059 0.000 0.896 180 L HN 0.138 nan 8.230 nan 0.000 0.432 181 R N -0.990 119.587 120.500 0.128 0.000 2.083 181 R HA -0.163 4.179 4.340 0.004 0.000 0.237 181 R C 2.337 178.747 176.300 0.183 0.000 1.137 181 R CA 1.685 57.873 56.100 0.146 0.000 0.951 181 R CB -0.572 29.818 30.300 0.151 0.000 0.851 181 R HN 0.380 nan 8.270 nan 0.000 0.434 182 L N 0.958 122.292 121.223 0.185 0.000 2.046 182 L HA -0.204 4.138 4.340 0.004 0.000 0.208 182 L C 2.016 179.046 176.870 0.267 0.000 1.077 182 L CA 1.640 56.623 54.840 0.238 0.000 0.747 182 L CB -0.224 41.960 42.059 0.208 0.000 0.896 182 L HN 0.295 nan 8.230 nan 0.000 0.432 183 E N -1.012 119.303 120.200 0.191 0.000 2.077 183 E HA -0.199 4.154 4.350 0.004 0.000 0.193 183 E C 1.910 178.595 176.600 0.141 0.000 0.989 183 E CA 1.862 58.357 56.400 0.159 0.000 0.800 183 E CB 0.011 29.778 29.700 0.112 0.000 0.746 183 E HN 0.497 nan 8.360 nan 0.000 0.452 184 T N 0.605 115.240 114.554 0.134 0.000 2.777 184 T HA -0.131 4.222 4.350 0.004 0.000 0.266 184 T C 1.493 176.249 174.700 0.094 0.000 1.040 184 T CA 0.784 62.942 62.100 0.096 0.000 1.141 184 T CB -0.330 68.591 68.868 0.088 0.000 0.868 184 T HN 0.168 nan 8.240 nan 0.000 0.444 185 F N 2.215 122.178 119.950 0.021 0.000 2.171 185 F HA 0.035 4.564 4.527 0.003 0.000 0.300 185 F C 2.407 178.157 175.800 -0.083 0.000 1.090 185 F CA 0.948 58.920 58.000 -0.046 0.000 1.293 185 F CB -0.358 38.632 39.000 -0.018 0.000 1.013 185 F HN 0.141 nan 8.300 nan 0.000 0.486 186 A N -0.253 122.702 122.820 0.225 0.000 2.121 186 A HA -0.171 4.152 4.320 0.004 0.000 0.218 186 A C 2.036 179.682 177.584 0.104 0.000 1.154 186 A CA 1.353 53.564 52.037 0.290 0.000 0.679 186 A CB -0.683 18.549 19.000 0.386 0.000 0.795 186 A HN 0.598 nan 8.150 nan 0.000 0.458 187 Q N -0.103 119.698 119.800 0.000 0.000 2.002 187 Q HA -0.221 4.121 4.340 0.004 0.000 0.204 187 Q C 0.832 176.785 176.000 -0.078 0.000 0.988 187 Q CA 1.792 57.579 55.803 -0.027 0.000 0.843 187 Q CB -0.166 28.550 28.738 -0.037 0.000 0.908 187 Q HN 0.994 nan 8.270 nan 0.000 0.420 188 N N -2.718 115.864 118.700 -0.198 0.000 2.390 188 N HA 0.159 4.901 4.740 0.004 0.000 0.259 188 N C 0.603 175.847 175.510 -0.443 0.000 1.395 188 N CA 0.299 53.213 53.050 -0.226 0.000 0.852 188 N CB 0.491 38.881 38.487 -0.162 0.000 1.371 188 N HN 0.095 nan 8.380 nan 0.000 0.491 189 G N -0.319 108.005 108.800 -0.794 0.000 2.494 189 G HA2 0.069 4.031 3.960 0.004 0.000 0.216 189 G HA3 0.069 4.031 3.960 0.004 0.000 0.216 189 G C -0.278 173.978 174.900 -1.074 0.000 1.140 189 G CA 0.070 44.281 45.100 -1.482 0.000 0.801 189 G HN 0.232 nan 8.290 nan 0.000 0.536 190 F N 1.793 121.536 119.950 -0.344 0.000 2.368 190 F HA 0.667 5.197 4.527 0.006 0.000 0.362 190 F C 0.590 176.336 175.800 -0.090 0.000 1.137 190 F CA -1.276 56.630 58.000 -0.157 0.000 1.161 190 F CB 1.048 39.998 39.000 -0.084 0.000 1.265 190 F HN 0.094 nan 8.300 nan 0.000 0.530 191 A N 3.652 126.507 122.820 0.059 0.000 2.325 191 A HA 0.699 5.021 4.320 0.004 0.000 0.333 191 A C -0.833 176.994 177.584 0.404 0.000 1.155 191 A CA -0.826 51.294 52.037 0.138 0.000 0.814 191 A CB 1.006 19.971 19.000 -0.058 0.000 1.206 191 A HN 0.707 nan 8.150 nan 0.000 0.482 192 L N 0.768 122.200 121.223 0.348 0.000 2.456 192 L HA 0.374 4.717 4.340 0.004 0.000 0.272 192 L C 0.212 177.364 176.870 0.471 0.000 1.189 192 L CA 0.576 55.632 54.840 0.360 0.000 0.846 192 L CB 0.644 42.845 42.059 0.237 0.000 1.111 192 L HN 0.743 nan 8.230 nan 0.000 0.475 193 Q N 4.067 124.047 119.800 0.300 0.000 2.368 193 Q HA 0.453 4.796 4.340 0.004 0.000 0.263 193 Q C -1.855 174.283 176.000 0.230 0.000 1.009 193 Q CA -0.070 55.718 55.803 -0.024 0.000 0.818 193 Q CB 0.756 29.259 28.738 -0.393 0.000 1.239 193 Q HN 0.544 nan 8.270 nan 0.000 0.464 194 F N 3.376 123.311 119.950 -0.026 0.000 3.164 194 F HA 0.617 5.146 4.527 0.004 0.000 0.375 194 F C 0.080 175.843 175.800 -0.062 0.000 1.257 194 F CA -0.521 57.513 58.000 0.056 0.000 1.171 194 F CB 1.354 40.416 39.000 0.102 0.000 1.588 194 F HN 0.588 nan 8.300 nan 0.000 0.604 195 G N 1.804 110.430 108.800 -0.289 0.000 2.626 195 G HA2 0.460 4.423 3.960 0.004 0.000 0.193 195 G HA3 0.460 4.423 3.960 0.004 0.000 0.193 195 G C 0.602 175.326 174.900 -0.294 0.000 1.195 195 G CA 0.428 45.298 45.100 -0.384 0.000 0.864 195 G HN 1.470 nan 8.290 nan 0.000 0.790 196 G N -0.276 108.389 108.800 -0.224 0.000 2.782 196 G HA2 0.237 4.199 3.960 0.004 0.000 0.228 196 G HA3 0.237 4.199 3.960 0.004 0.000 0.228 196 G C 1.182 176.028 174.900 -0.091 0.000 1.372 196 G CA 0.465 45.441 45.100 -0.208 0.000 0.862 196 G HN 1.276 nan 8.290 nan 0.000 0.547 197 A N -0.867 121.886 122.820 -0.111 0.000 1.917 197 A HA 0.317 4.640 4.320 0.004 0.000 0.219 197 A C 2.434 179.984 177.584 -0.056 0.000 1.182 197 A CA 3.619 55.609 52.037 -0.079 0.000 0.633 197 A CB -0.485 18.472 19.000 -0.073 0.000 0.819 197 A HN 2.546 nan 8.150 nan 0.000 0.448 198 A N -2.735 120.054 122.820 -0.052 0.000 2.606 198 A HA 0.494 4.817 4.320 0.004 0.000 0.290 198 A C 1.339 178.902 177.584 -0.034 0.000 1.174 198 A CA 0.826 52.843 52.037 -0.033 0.000 0.958 198 A CB -0.603 18.372 19.000 -0.042 0.000 1.194 198 A HN 1.974 nan 8.150 nan 0.000 0.526 199 G N -0.258 108.516 108.800 -0.043 0.000 2.143 199 G HA2 -0.262 3.700 3.960 0.004 0.000 0.248 199 G HA3 -0.262 3.700 3.960 0.004 0.000 0.248 199 G C 0.697 175.486 174.900 -0.186 0.000 0.991 199 G CA 1.290 46.288 45.100 -0.169 0.000 0.689 199 G HN 1.429 nan 8.290 nan 0.000 0.522 200 T N -1.914 112.547 114.554 -0.155 0.000 3.084 200 T HA 0.511 4.863 4.350 0.004 0.000 0.270 200 T C 1.087 175.687 174.700 -0.167 0.000 1.008 200 T CA 0.383 62.399 62.100 -0.140 0.000 0.900 200 T CB 0.107 68.916 68.868 -0.097 0.000 1.084 200 T HN 1.169 nan 8.240 nan 0.000 0.538 201 L N 2.640 123.722 121.223 -0.235 0.000 3.965 201 L HA -0.200 4.142 4.340 0.004 0.000 0.499 201 L C 1.969 178.717 176.870 -0.203 0.000 1.194 201 L CA 0.593 55.257 54.840 -0.295 0.000 0.707 201 L CB -1.026 40.812 42.059 -0.369 0.000 1.414 201 L HN 0.526 nan 8.230 nan 0.000 0.802 202 E N 0.304 120.401 120.200 -0.171 0.000 2.274 202 E HA -0.173 4.179 4.350 0.004 0.000 0.194 202 E C 1.300 177.835 176.600 -0.108 0.000 0.996 202 E CA 1.032 57.363 56.400 -0.115 0.000 0.840 202 E CB 0.085 29.730 29.700 -0.092 0.000 0.772 202 E HN 0.535 nan 8.360 nan 0.000 0.491 203 K N 0.484 120.774 120.400 -0.183 0.000 2.432 203 K HA 0.150 4.472 4.320 0.004 0.000 0.196 203 K C 2.107 178.659 176.600 -0.081 0.000 1.038 203 K CA 0.320 56.488 56.287 -0.198 0.000 0.986 203 K CB 0.211 32.370 32.500 -0.570 0.000 0.782 203 K HN 0.284 nan 8.250 nan 0.000 0.485 204 L N -1.062 120.109 121.223 -0.086 0.000 2.425 204 L HA 0.118 4.461 4.340 0.004 0.000 0.215 204 L C 1.446 178.332 176.870 0.027 0.000 1.065 204 L CA 0.488 55.337 54.840 0.015 0.000 0.842 204 L CB -0.344 41.709 42.059 -0.010 0.000 1.033 204 L HN 0.278 nan 8.230 nan 0.000 0.474 205 G N 1.034 109.828 108.800 -0.010 0.000 2.543 205 G HA2 -0.348 3.614 3.960 0.004 0.000 0.286 205 G HA3 -0.348 3.614 3.960 0.004 0.000 0.286 205 G C 0.331 175.229 174.900 -0.005 0.000 1.153 205 G CA 0.368 45.466 45.100 -0.003 0.000 0.968 205 G HN 0.257 nan 8.290 nan 0.000 0.544 206 D N 1.384 121.787 120.400 0.005 0.000 2.363 206 D HA 0.015 4.658 4.640 0.004 0.000 0.220 206 D C 1.976 178.281 176.300 0.009 0.000 0.994 206 D CA 0.890 54.892 54.000 0.003 0.000 0.890 206 D CB -0.285 40.517 40.800 0.003 0.000 0.906 206 D HN 0.504 nan 8.370 nan 0.000 0.530 207 N N 0.338 119.049 118.700 0.019 0.000 2.398 207 N HA 0.067 4.810 4.740 0.004 0.000 0.188 207 N C 1.703 177.239 175.510 0.044 0.000 1.122 207 N CA 0.223 53.290 53.050 0.028 0.000 0.866 207 N CB 0.359 38.870 38.487 0.040 0.000 0.970 207 N HN 0.026 nan 8.380 nan 0.000 0.462 208 A N 0.811 123.649 122.820 0.030 0.000 1.883 208 A HA -0.091 4.231 4.320 0.004 0.000 0.217 208 A C 2.342 179.970 177.584 0.073 0.000 1.186 208 A CA 1.912 53.969 52.037 0.034 0.000 0.624 208 A CB -1.263 17.715 19.000 -0.037 0.000 0.822 208 A HN 0.370 nan 8.150 nan 0.000 0.444 209 G N -0.953 107.872 108.800 0.041 0.000 2.408 209 G HA2 0.067 4.030 3.960 0.004 0.000 0.217 209 G HA3 0.067 4.030 3.960 0.004 0.000 0.217 209 G C 1.670 176.598 174.900 0.047 0.000 1.150 209 G CA 1.365 46.492 45.100 0.045 0.000 0.776 209 G HN 0.804 nan 8.290 nan 0.000 0.542 210 A N 0.034 122.875 122.820 0.035 0.000 1.929 210 A HA 0.211 4.533 4.320 0.004 0.000 0.216 210 A C 2.562 180.153 177.584 0.013 0.000 1.176 210 A CA 1.487 53.533 52.037 0.016 0.000 0.628 210 A CB -0.444 18.557 19.000 0.002 0.000 0.816 210 A HN 0.206 nan 8.150 nan 0.000 0.444 211 V N 0.139 120.079 119.914 0.043 0.000 2.307 211 V HA -0.225 3.897 4.120 0.004 0.000 0.245 211 V C 2.652 178.740 176.094 -0.011 0.000 1.045 211 V CA 2.162 64.477 62.300 0.025 0.000 1.024 211 V CB -0.770 31.124 31.823 0.118 0.000 0.651 211 V HN 0.602 nan 8.190 nan 0.000 0.449 212 R N 0.136 120.717 120.500 0.135 0.000 2.083 212 R HA -0.188 4.154 4.340 0.004 0.000 0.237 212 R C 2.334 178.649 176.300 0.025 0.000 1.137 212 R CA 1.809 57.993 56.100 0.141 0.000 0.951 212 R CB -0.490 29.995 30.300 0.309 0.000 0.851 212 R HN 0.494 nan 8.270 nan 0.000 0.434 213 A N 0.747 123.585 122.820 0.029 0.000 1.908 213 A HA -0.218 4.105 4.320 0.004 0.000 0.218 213 A C 1.815 179.384 177.584 -0.025 0.000 1.181 213 A CA 1.998 54.039 52.037 0.006 0.000 0.627 213 A CB -0.614 18.391 19.000 0.008 0.000 0.818 213 A HN 0.462 nan 8.150 nan 0.000 0.445 214 D N -0.994 119.377 120.400 -0.047 0.000 2.183 214 D HA -0.083 4.559 4.640 0.004 0.000 0.203 214 D C 1.728 177.966 176.300 -0.103 0.000 0.969 214 D CA 0.858 54.817 54.000 -0.068 0.000 0.842 214 D CB -0.137 40.618 40.800 -0.074 0.000 0.957 214 D HN 0.246 nan 8.370 nan 0.000 0.484 215 L N 0.387 121.516 121.223 -0.158 0.000 2.056 215 L HA 0.106 4.449 4.340 0.004 0.000 0.207 215 L C 2.110 178.897 176.870 -0.139 0.000 1.078 215 L CA 1.936 56.636 54.840 -0.233 0.000 0.749 215 L CB -1.013 40.770 42.059 -0.460 0.000 0.901 215 L HN 0.029 nan 8.230 nan 0.000 0.433 216 A N -0.339 122.435 122.820 -0.077 0.000 1.902 216 A HA -0.274 4.048 4.320 0.004 0.000 0.217 216 A C 2.444 180.021 177.584 -0.010 0.000 1.181 216 A CA 1.992 54.023 52.037 -0.010 0.000 0.623 216 A CB -0.653 18.362 19.000 0.026 0.000 0.818 216 A HN 0.518 nan 8.150 nan 0.000 0.443 217 K N -0.365 120.021 120.400 -0.023 0.000 2.032 217 K HA -0.173 4.150 4.320 0.004 0.000 0.209 217 K C 2.216 178.801 176.600 -0.026 0.000 1.048 217 K CA 1.670 57.944 56.287 -0.021 0.000 0.927 217 K CB -0.207 32.278 32.500 -0.025 0.000 0.712 217 K HN 0.423 nan 8.250 nan 0.000 0.441 218 R N 0.066 120.540 120.500 -0.043 0.000 2.148 218 R HA -0.031 4.311 4.340 0.004 0.000 0.227 218 R C 2.016 178.297 176.300 -0.032 0.000 1.103 218 R CA 1.096 57.169 56.100 -0.045 0.000 0.983 218 R CB -0.072 30.186 30.300 -0.069 0.000 0.874 218 R HN 0.278 nan 8.270 nan 0.000 0.451 219 L N -0.797 120.411 121.223 -0.024 0.000 2.585 219 L HA 0.226 4.568 4.340 0.004 0.000 0.226 219 L C 0.871 177.747 176.870 0.011 0.000 1.113 219 L CA 0.151 54.991 54.840 -0.000 0.000 0.876 219 L CB 0.379 42.453 42.059 0.024 0.000 1.072 219 L HN 0.364 nan 8.230 nan 0.000 0.468 220 G N 1.350 110.154 108.800 0.007 0.000 2.246 220 G HA2 -0.264 3.699 3.960 0.004 0.000 0.273 220 G HA3 -0.264 3.699 3.960 0.004 0.000 0.273 220 G C -0.170 174.749 174.900 0.031 0.000 1.055 220 G CA 0.213 45.320 45.100 0.011 0.000 0.851 220 G HN 0.245 nan 8.290 nan 0.000 0.500 221 L N -0.941 120.311 121.223 0.048 0.000 2.279 221 L HA 0.875 5.217 4.340 0.004 0.000 0.262 221 L C 0.882 177.790 176.870 0.063 0.000 1.019 221 L CA -0.968 53.921 54.840 0.082 0.000 0.823 221 L CB 1.793 43.926 42.059 0.125 0.000 1.358 221 L HN 0.290 nan 8.230 nan 0.000 0.432 222 A N 0.173 123.028 122.820 0.059 0.000 2.388 222 A HA 0.244 4.566 4.320 0.004 0.000 0.257 222 A C -0.618 177.002 177.584 0.060 0.000 1.095 222 A CA -0.103 51.949 52.037 0.024 0.000 0.791 222 A CB 0.214 19.189 19.000 -0.041 0.000 1.029 222 A HN 0.666 nan 8.150 nan 0.000 0.489 223 D N 1.471 121.896 120.400 0.043 0.000 2.456 223 D HA 0.338 4.981 4.640 0.004 0.000 0.219 223 D C 0.045 176.383 176.300 0.064 0.000 1.126 223 D CA 0.170 54.209 54.000 0.065 0.000 0.890 223 D CB -0.092 40.732 40.800 0.041 0.000 1.025 223 D HN 0.462 nan 8.370 nan 0.000 0.511 224 R N 3.290 123.858 120.500 0.112 0.000 2.854 224 R HA 0.496 4.839 4.340 0.004 0.000 0.271 224 R C -2.427 173.966 176.300 0.155 0.000 0.994 224 R CA -2.025 54.138 56.100 0.106 0.000 0.945 224 R CB 1.706 32.047 30.300 0.069 0.000 1.194 224 R HN 0.267 nan 8.270 nan 0.000 0.476 225 P HA -0.063 nan 4.420 nan 0.000 0.267 225 P C -1.036 176.336 177.300 0.120 0.000 1.200 225 P CA -0.156 62.988 63.100 0.073 0.000 0.772 225 P CB 0.443 32.160 31.700 0.029 0.000 0.855 226 Q N 2.570 122.341 119.800 -0.049 0.000 2.342 226 Q HA -0.067 4.275 4.340 0.004 0.000 0.330 226 Q C -0.483 175.425 176.000 -0.153 0.000 1.117 226 Q CA 0.766 56.399 55.803 -0.282 0.000 1.010 226 Q CB -0.125 28.220 28.738 -0.655 0.000 1.204 226 Q HN 0.600 nan 8.270 nan 0.000 0.400 227 W N 2.308 123.501 121.300 -0.178 0.000 1.433 227 W HA 0.287 4.950 4.660 0.004 0.000 0.307 227 W C -0.644 175.864 176.519 -0.017 0.000 0.846 227 W CA -0.701 56.596 57.345 -0.080 0.000 2.535 227 W CB -0.840 28.605 29.460 -0.026 0.000 1.570 227 W HN 0.753 nan 8.180 nan 0.000 0.544 228 H N 2.544 121.473 119.070 -0.235 0.000 2.390 228 H HA -0.184 4.374 4.556 0.004 0.000 0.298 228 H C 1.542 176.750 175.328 -0.200 0.000 1.106 228 H CA 2.333 58.179 56.048 -0.337 0.000 1.297 228 H CB -0.256 29.308 29.762 -0.330 0.000 1.375 228 H HN 0.395 nan 8.280 nan 0.000 0.509 229 N N -0.246 118.484 118.700 0.050 0.000 2.177 229 N HA -0.019 4.723 4.740 0.004 0.000 0.218 229 N C -0.466 175.094 175.510 0.082 0.000 1.182 229 N CA -0.088 52.986 53.050 0.040 0.000 0.882 229 N CB 0.204 38.699 38.487 0.014 0.000 1.052 229 N HN 0.140 nan 8.380 nan 0.000 0.519 230 Q N 0.714 120.602 119.800 0.146 0.000 2.465 230 Q HA 0.369 4.712 4.340 0.004 0.000 0.237 230 Q C -0.228 175.902 176.000 0.217 0.000 1.051 230 Q CA -0.496 55.400 55.803 0.155 0.000 0.874 230 Q CB 1.050 29.880 28.738 0.153 0.000 1.207 230 Q HN 0.105 nan 8.270 nan 0.000 0.508 231 R N 1.643 122.232 120.500 0.148 0.000 2.552 231 R HA 0.006 4.348 4.340 0.004 0.000 0.314 231 R C 0.493 176.824 176.300 0.051 0.000 1.041 231 R CA 0.086 56.282 56.100 0.159 0.000 1.076 231 R CB 0.157 30.554 30.300 0.162 0.000 1.290 231 R HN 0.687 nan 8.270 nan 0.000 0.563 232 D N -0.248 120.159 120.400 0.010 0.000 2.219 232 D HA -0.093 4.549 4.640 0.004 0.000 0.205 232 D C 1.509 177.793 176.300 -0.026 0.000 0.970 232 D CA 1.149 55.132 54.000 -0.028 0.000 0.851 232 D CB -0.261 40.527 40.800 -0.020 0.000 0.943 232 D HN 0.203 nan 8.370 nan 0.000 0.488 233 G N 1.093 109.856 108.800 -0.063 0.000 2.422 233 G HA2 -0.118 3.845 3.960 0.004 0.000 0.218 233 G HA3 -0.118 3.845 3.960 0.004 0.000 0.218 233 G C 1.704 176.650 174.900 0.077 0.000 1.140 233 G CA 0.366 45.447 45.100 -0.032 0.000 0.775 233 G HN 0.191 nan 8.290 nan 0.000 0.545 234 I N 1.811 122.411 120.570 0.050 0.000 2.202 234 I HA -0.086 4.087 4.170 0.004 0.000 0.242 234 I C 3.240 179.417 176.117 0.100 0.000 1.091 234 I CA 1.263 62.647 61.300 0.140 0.000 1.368 234 I CB -1.349 36.768 38.000 0.194 0.000 1.058 234 I HN 0.251 nan 8.210 nan 0.000 0.410 235 A N 0.301 123.116 122.820 -0.007 0.000 1.972 235 A HA -0.238 4.084 4.320 0.004 0.000 0.219 235 A C 2.364 179.915 177.584 -0.055 0.000 1.169 235 A CA 1.760 53.718 52.037 -0.133 0.000 0.635 235 A CB -0.658 18.075 19.000 -0.444 0.000 0.810 235 A HN 0.519 nan 8.150 nan 0.000 0.446 236 E N -1.419 118.778 120.200 -0.005 0.000 2.072 236 E HA -0.175 4.178 4.350 0.004 0.000 0.191 236 E C 1.746 178.283 176.600 -0.105 0.000 0.985 236 E CA 1.170 57.580 56.400 0.016 0.000 0.801 236 E CB -0.227 29.548 29.700 0.125 0.000 0.750 236 E HN 0.590 nan 8.360 nan 0.000 0.452 237 F N 1.264 120.972 119.950 -0.403 0.000 2.134 237 F HA -0.069 4.460 4.527 0.003 0.000 0.299 237 F C 2.044 177.679 175.800 -0.276 0.000 1.097 237 F CA 1.509 59.126 58.000 -0.639 0.000 1.264 237 F CB -0.641 38.004 39.000 -0.592 0.000 1.001 237 F HN 0.047 nan 8.300 nan 0.000 0.479 238 A N 0.001 122.700 122.820 -0.201 0.000 2.019 238 A HA -0.237 4.085 4.320 0.004 0.000 0.219 238 A C 2.001 179.483 177.584 -0.169 0.000 1.164 238 A CA 1.826 53.738 52.037 -0.209 0.000 0.644 238 A CB -1.204 17.769 19.000 -0.046 0.000 0.805 238 A HN 0.577 nan 8.150 nan 0.000 0.449 239 N N 0.196 118.835 118.700 -0.101 0.000 2.080 239 N HA -0.104 4.638 4.740 0.004 0.000 0.189 239 N C 1.567 176.986 175.510 -0.152 0.000 1.036 239 N CA 1.758 54.769 53.050 -0.065 0.000 0.846 239 N CB -0.400 38.093 38.487 0.010 0.000 1.015 239 N HN 0.452 nan 8.380 nan 0.000 0.423 240 L N -0.267 120.830 121.223 -0.210 0.000 2.043 240 L HA -0.181 4.162 4.340 0.004 0.000 0.212 240 L C 2.110 178.795 176.870 -0.309 0.000 1.075 240 L CA 0.640 55.331 54.840 -0.249 0.000 0.752 240 L CB -0.651 41.261 42.059 -0.245 0.000 0.891 240 L HN 0.263 nan 8.230 nan 0.000 0.432 241 L N -0.334 120.652 121.223 -0.397 0.000 2.043 241 L HA -0.252 4.091 4.340 0.004 0.000 0.212 241 L C 2.811 179.554 176.870 -0.212 0.000 1.075 241 L CA 2.018 56.646 54.840 -0.353 0.000 0.752 241 L CB -1.046 40.754 42.059 -0.433 0.000 0.891 241 L HN 0.241 nan 8.230 nan 0.000 0.432 242 S N -1.783 113.805 115.700 -0.186 0.000 2.446 242 S HA -0.033 4.439 4.470 0.004 0.000 0.225 242 S C 1.941 176.459 174.600 -0.137 0.000 1.016 242 S CA 0.121 58.249 58.200 -0.120 0.000 0.943 242 S CB -0.053 63.089 63.200 -0.095 0.000 0.786 242 S HN 0.209 nan 8.310 nan 0.000 0.508 243 L N 1.672 122.762 121.223 -0.221 0.000 2.079 243 L HA -0.027 4.316 4.340 0.004 0.000 0.210 243 L C 2.417 178.991 176.870 -0.493 0.000 1.081 243 L CA 1.373 55.998 54.840 -0.357 0.000 0.752 243 L CB -0.953 40.802 42.059 -0.508 0.000 0.896 243 L HN 0.213 nan 8.230 nan 0.000 0.433 244 V N -0.922 118.755 119.914 -0.395 0.000 2.323 244 V HA -0.244 3.878 4.120 0.004 0.000 0.244 244 V C 2.546 178.627 176.094 -0.022 0.000 1.041 244 V CA 1.935 64.131 62.300 -0.173 0.000 1.025 244 V CB -1.119 30.652 31.823 -0.086 0.000 0.656 244 V HN 0.656 nan 8.190 nan 0.000 0.451 245 T N -1.080 113.460 114.554 -0.023 0.000 2.833 245 T HA -0.109 4.243 4.350 0.004 0.000 0.269 245 T C 1.964 176.697 174.700 0.055 0.000 1.054 245 T CA 1.506 63.630 62.100 0.040 0.000 1.135 245 T CB -0.850 68.056 68.868 0.062 0.000 0.869 245 T HN 0.477 nan 8.240 nan 0.000 0.466 246 G N 1.359 110.175 108.800 0.027 0.000 2.433 246 G HA2 -0.170 3.792 3.960 0.004 0.000 0.216 246 G HA3 -0.170 3.792 3.960 0.004 0.000 0.216 246 G C 1.729 176.689 174.900 0.100 0.000 1.186 246 G CA 1.322 46.453 45.100 0.052 0.000 0.779 246 G HN 0.513 nan 8.290 nan 0.000 0.543 247 T N 1.342 115.981 114.554 0.142 0.000 2.746 247 T HA 0.000 4.353 4.350 0.004 0.000 0.267 247 T C 2.404 177.208 174.700 0.172 0.000 1.039 247 T CA 0.760 62.980 62.100 0.201 0.000 1.142 247 T CB -0.172 68.885 68.868 0.315 0.000 0.866 247 T HN 0.115 nan 8.240 nan 0.000 0.444 248 L N 0.545 121.855 121.223 0.144 0.000 2.141 248 L HA 0.039 4.382 4.340 0.004 0.000 0.209 248 L C 2.964 179.917 176.870 0.137 0.000 1.094 248 L CA 1.109 56.040 54.840 0.152 0.000 0.763 248 L CB -0.879 41.255 42.059 0.125 0.000 0.908 248 L HN 0.349 nan 8.230 nan 0.000 0.437 249 G N -0.164 108.695 108.800 0.099 0.000 2.422 249 G HA2 -0.254 3.708 3.960 0.004 0.000 0.218 249 G HA3 -0.254 3.708 3.960 0.004 0.000 0.218 249 G C 1.731 176.666 174.900 0.057 0.000 1.146 249 G CA 0.338 45.476 45.100 0.064 0.000 0.769 249 G HN 0.115 nan 8.290 nan 0.000 0.547 250 K N 0.486 120.949 120.400 0.104 0.000 2.002 250 K HA -0.113 4.209 4.320 0.004 0.000 0.209 250 K C 2.144 178.822 176.600 0.131 0.000 1.048 250 K CA 1.212 57.581 56.287 0.138 0.000 0.930 250 K CB -0.661 31.957 32.500 0.197 0.000 0.714 250 K HN 0.345 nan 8.250 nan 0.000 0.438 251 F N 0.908 120.776 119.950 -0.136 0.000 2.043 251 F HA -0.274 4.255 4.527 0.004 0.000 0.297 251 F C 2.063 177.621 175.800 -0.404 0.000 1.118 251 F CA 2.144 59.800 58.000 -0.572 0.000 1.202 251 F CB -0.626 38.016 39.000 -0.597 0.000 0.965 251 F HN 0.197 nan 8.300 nan 0.000 0.482 252 G N -1.036 107.531 108.800 -0.388 0.000 2.432 252 G HA2 -0.319 3.644 3.960 0.004 0.000 0.219 252 G HA3 -0.319 3.644 3.960 0.004 0.000 0.219 252 G C 1.306 176.037 174.900 -0.282 0.000 1.135 252 G CA 0.862 45.695 45.100 -0.444 0.000 0.767 252 G HN 0.442 nan 8.290 nan 0.000 0.550 253 Q N 0.686 120.400 119.800 -0.144 0.000 2.123 253 Q HA -0.036 4.307 4.340 0.004 0.000 0.199 253 Q C 1.956 177.918 176.000 -0.064 0.000 0.966 253 Q CA 1.600 57.358 55.803 -0.075 0.000 0.845 253 Q CB -0.255 28.476 28.738 -0.011 0.000 0.907 253 Q HN 0.345 nan 8.270 nan 0.000 0.439 254 D N -0.065 120.318 120.400 -0.028 0.000 2.084 254 D HA -0.146 4.497 4.640 0.004 0.000 0.194 254 D C 1.748 178.032 176.300 -0.026 0.000 0.990 254 D CA 1.160 55.203 54.000 0.073 0.000 0.826 254 D CB -0.172 40.855 40.800 0.378 0.000 0.971 254 D HN 0.265 nan 8.370 nan 0.000 0.453 255 I N 1.162 121.591 120.570 -0.236 0.000 2.208 255 I HA -0.226 3.946 4.170 0.004 0.000 0.245 255 I C 2.396 178.406 176.117 -0.178 0.000 1.097 255 I CA 0.862 61.999 61.300 -0.271 0.000 1.363 255 I CB -1.219 36.431 38.000 -0.583 0.000 1.051 255 I HN -0.098 nan 8.210 nan 0.000 0.413 256 A N 0.707 123.419 122.820 -0.179 0.000 1.898 256 A HA -0.130 4.193 4.320 0.004 0.000 0.216 256 A C 2.412 179.939 177.584 -0.095 0.000 1.181 256 A CA 1.093 53.054 52.037 -0.127 0.000 0.620 256 A CB -0.753 18.176 19.000 -0.118 0.000 0.819 256 A HN 0.379 nan 8.150 nan 0.000 0.442 257 L N -1.227 119.943 121.223 -0.089 0.000 2.093 257 L HA -0.160 4.183 4.340 0.004 0.000 0.208 257 L C 2.778 179.587 176.870 -0.103 0.000 1.085 257 L CA 1.293 56.073 54.840 -0.099 0.000 0.755 257 L CB -0.317 41.678 42.059 -0.106 0.000 0.904 257 L HN 0.427 nan 8.230 nan 0.000 0.435 258 M N -1.250 118.313 119.600 -0.062 0.000 2.254 258 M HA -0.125 4.357 4.480 0.004 0.000 0.265 258 M C 2.395 178.676 176.300 -0.032 0.000 1.066 258 M CA 1.528 56.811 55.300 -0.029 0.000 1.123 258 M CB -0.338 32.282 32.600 0.033 0.000 1.388 258 M HN 0.278 nan 8.290 nan 0.000 0.425 259 A N 0.105 122.896 122.820 -0.049 0.000 1.969 259 A HA -0.194 4.129 4.320 0.004 0.000 0.218 259 A C 1.954 179.512 177.584 -0.043 0.000 1.169 259 A CA 1.872 53.882 52.037 -0.046 0.000 0.635 259 A CB -0.624 18.339 19.000 -0.063 0.000 0.810 259 A HN 0.567 nan 8.150 nan 0.000 0.445 260 E N -0.071 120.096 120.200 -0.055 0.000 2.072 260 E HA -0.113 4.239 4.350 0.004 0.000 0.190 260 E C 1.774 178.348 176.600 -0.043 0.000 0.982 260 E CA 1.080 57.450 56.400 -0.051 0.000 0.803 260 E CB -0.236 29.427 29.700 -0.061 0.000 0.755 260 E HN 0.634 nan 8.360 nan 0.000 0.453 261 I N -0.025 120.514 120.570 -0.052 0.000 2.202 261 I HA -0.095 4.077 4.170 0.004 0.000 0.242 261 I C 2.063 178.177 176.117 -0.006 0.000 1.091 261 I CA 1.232 62.514 61.300 -0.030 0.000 1.368 261 I CB -0.305 37.670 38.000 -0.041 0.000 1.058 261 I HN 0.506 nan 8.210 nan 0.000 0.410 262 G N 0.349 109.145 108.800 -0.006 0.000 2.225 262 G HA2 -0.348 3.615 3.960 0.004 0.000 0.254 262 G HA3 -0.348 3.615 3.960 0.004 0.000 0.254 262 G C 1.191 176.100 174.900 0.014 0.000 0.988 262 G CA 0.759 45.859 45.100 0.001 0.000 0.625 262 G HN 0.477 nan 8.290 nan 0.000 0.527 263 S N -0.553 115.163 115.700 0.027 0.000 2.501 263 S HA 0.277 4.750 4.470 0.004 0.000 0.220 263 S C 1.231 175.852 174.600 0.036 0.000 0.997 263 S CA 1.248 59.467 58.200 0.032 0.000 0.919 263 S CB 0.189 63.414 63.200 0.041 0.000 0.778 263 S HN 0.558 nan 8.310 nan 0.000 0.523 264 E N 0.823 121.049 120.200 0.044 0.000 2.758 264 E HA 0.395 4.747 4.350 0.004 0.000 0.215 264 E C -0.229 176.402 176.600 0.051 0.000 0.985 264 E CA -0.166 56.264 56.400 0.049 0.000 1.102 264 E CB 0.797 30.538 29.700 0.069 0.000 1.042 264 E HN 0.661 nan 8.360 nan 0.000 0.480 265 I N -1.728 118.866 120.570 0.039 0.000 3.042 265 I HA 0.556 4.729 4.170 0.004 0.000 0.310 265 I C -0.534 175.597 176.117 0.022 0.000 1.117 265 I CA -1.362 59.960 61.300 0.037 0.000 1.003 265 I CB 2.169 40.186 38.000 0.028 0.000 1.228 265 I HN -0.211 nan 8.210 nan 0.000 0.443 266 R N 3.453 123.967 120.500 0.023 0.000 2.439 266 R HA 0.706 5.048 4.340 0.004 0.000 0.310 266 R C -1.926 174.380 176.300 0.010 0.000 0.955 266 R CA -0.579 55.529 56.100 0.014 0.000 0.853 266 R CB 1.643 31.953 30.300 0.017 0.000 1.171 266 R HN 0.714 nan 8.270 nan 0.000 0.449 267 L N 2.965 124.187 121.223 -0.002 0.000 2.334 267 L HA 0.480 4.823 4.340 0.004 0.000 0.276 267 L C 0.258 177.124 176.870 -0.008 0.000 1.014 267 L CA -0.614 54.221 54.840 -0.009 0.000 0.815 267 L CB 2.153 44.196 42.059 -0.028 0.000 1.268 267 L HN 0.767 nan 8.230 nan 0.000 0.428 282 P HA 0.343 nan 4.420 nan 0.000 0.206 282 P C 0.862 178.101 177.300 -0.102 0.000 1.854 282 P CA 0.061 63.104 63.100 -0.095 0.000 0.969 282 P CB 0.508 32.144 31.700 -0.106 0.000 1.843 283 V N 0.611 120.468 119.914 -0.095 0.000 2.332 283 V HA -0.285 3.837 4.120 0.004 0.000 0.248 283 V C 2.174 178.187 176.094 -0.135 0.000 1.055 283 V CA 1.894 64.130 62.300 -0.105 0.000 1.038 283 V CB -0.845 30.917 31.823 -0.101 0.000 0.651 283 V HN 0.318 nan 8.190 nan 0.000 0.450 284 N N 0.491 119.109 118.700 -0.136 0.000 2.166 284 N HA -0.129 4.614 4.740 0.004 0.000 0.186 284 N C 1.867 177.282 175.510 -0.158 0.000 1.019 284 N CA 1.688 54.651 53.050 -0.146 0.000 0.856 284 N CB -0.501 37.915 38.487 -0.118 0.000 0.993 284 N HN 0.522 nan 8.380 nan 0.000 0.426 285 A N 1.231 123.942 122.820 -0.182 0.000 1.930 285 A HA -0.116 4.207 4.320 0.004 0.000 0.217 285 A C 2.102 179.592 177.584 -0.156 0.000 1.175 285 A CA 1.253 53.153 52.037 -0.228 0.000 0.627 285 A CB -0.385 18.465 19.000 -0.250 0.000 0.815 285 A HN 0.318 nan 8.150 nan 0.000 0.443 286 E N -0.838 119.291 120.200 -0.119 0.000 2.072 286 E HA -0.104 4.248 4.350 0.004 0.000 0.190 286 E C 2.015 178.584 176.600 -0.052 0.000 0.982 286 E CA 1.429 57.784 56.400 -0.076 0.000 0.803 286 E CB -0.288 29.374 29.700 -0.064 0.000 0.755 286 E HN 0.571 nan 8.360 nan 0.000 0.453 287 T N 1.812 116.313 114.554 -0.088 0.000 2.759 287 T HA -0.139 4.213 4.350 0.004 0.000 0.269 287 T C 1.908 176.608 174.700 -0.001 0.000 1.042 287 T CA 0.822 62.869 62.100 -0.088 0.000 1.140 287 T CB -0.149 68.554 68.868 -0.276 0.000 0.864 287 T HN 0.107 nan 8.240 nan 0.000 0.455 288 L N 0.606 121.814 121.223 -0.026 0.000 2.093 288 L HA -0.069 4.274 4.340 0.004 0.000 0.208 288 L C 2.607 179.503 176.870 0.042 0.000 1.085 288 L CA 0.849 55.699 54.840 0.017 0.000 0.755 288 L CB -0.646 41.405 42.059 -0.013 0.000 0.904 288 L HN 0.183 nan 8.230 nan 0.000 0.435 289 V N -0.805 119.119 119.914 0.017 0.000 2.323 289 V HA -0.236 3.886 4.120 0.004 0.000 0.244 289 V C 2.544 178.679 176.094 0.068 0.000 1.041 289 V CA 2.129 64.448 62.300 0.032 0.000 1.025 289 V CB -0.733 31.094 31.823 0.006 0.000 0.656 289 V HN 0.435 nan 8.190 nan 0.000 0.451 290 T N 0.924 115.526 114.554 0.080 0.000 2.624 290 T HA -0.244 4.109 4.350 0.004 0.000 0.268 290 T C 1.872 176.674 174.700 0.169 0.000 1.041 290 T CA 2.016 64.187 62.100 0.118 0.000 1.159 290 T CB -0.402 68.557 68.868 0.152 0.000 0.863 290 T HN 0.305 nan 8.240 nan 0.000 0.434 291 L N 0.509 121.848 121.223 0.193 0.000 2.093 291 L HA -0.045 4.297 4.340 0.004 0.000 0.208 291 L C 3.029 180.039 176.870 0.233 0.000 1.085 291 L CA 0.995 55.985 54.840 0.249 0.000 0.755 291 L CB -0.710 41.497 42.059 0.247 0.000 0.904 291 L HN 0.247 nan 8.230 nan 0.000 0.435 292 A N 0.416 123.328 122.820 0.152 0.000 1.865 292 A HA -0.226 4.097 4.320 0.004 0.000 0.217 292 A C 2.404 180.054 177.584 0.109 0.000 1.191 292 A CA 1.671 53.775 52.037 0.111 0.000 0.623 292 A CB -0.510 18.539 19.000 0.081 0.000 0.826 292 A HN 0.324 nan 8.150 nan 0.000 0.444 293 R N -2.106 118.463 120.500 0.115 0.000 2.148 293 R HA -0.064 4.278 4.340 0.004 0.000 0.227 293 R C 1.987 178.358 176.300 0.118 0.000 1.103 293 R CA 1.252 57.407 56.100 0.092 0.000 0.983 293 R CB -0.513 29.832 30.300 0.075 0.000 0.874 293 R HN 0.627 nan 8.270 nan 0.000 0.451 294 F N 2.278 122.243 119.950 0.025 0.000 2.051 294 F HA -0.175 4.356 4.527 0.005 0.000 0.296 294 F C 1.787 177.600 175.800 0.021 0.000 1.122 294 F CA 1.647 59.661 58.000 0.023 0.000 1.201 294 F CB -0.486 38.542 39.000 0.048 0.000 0.978 294 F HN -0.047 nan 8.300 nan 0.000 0.472 295 N N -0.111 118.620 118.700 0.052 0.000 2.289 295 N HA -0.142 4.600 4.740 0.004 0.000 0.184 295 N C 1.807 177.247 175.510 -0.117 0.000 1.016 295 N CA 0.638 53.633 53.050 -0.093 0.000 0.872 295 N CB -0.259 38.252 38.487 0.040 0.000 0.973 295 N HN 0.402 nan 8.380 nan 0.000 0.433 296 A N 0.380 123.163 122.820 -0.062 0.000 2.067 296 A HA -0.031 4.291 4.320 0.004 0.000 0.219 296 A C 2.194 179.722 177.584 -0.093 0.000 1.158 296 A CA 0.860 52.860 52.037 -0.063 0.000 0.661 296 A CB -0.106 18.880 19.000 -0.025 0.000 0.801 296 A HN 0.084 nan 8.150 nan 0.000 0.452 297 V N -0.705 119.126 119.914 -0.139 0.000 2.374 297 V HA -0.123 3.999 4.120 0.004 0.000 0.241 297 V C 2.438 178.416 176.094 -0.195 0.000 1.034 297 V CA 1.386 63.594 62.300 -0.153 0.000 1.037 297 V CB -0.658 31.071 31.823 -0.157 0.000 0.682 297 V HN 0.441 nan 8.190 nan 0.000 0.463 298 Q N -0.210 119.394 119.800 -0.327 0.000 2.234 298 Q HA -0.177 4.165 4.340 0.004 0.000 0.206 298 Q C 2.071 177.990 176.000 -0.135 0.000 0.980 298 Q CA 1.447 57.075 55.803 -0.291 0.000 0.869 298 Q CB -0.775 27.694 28.738 -0.448 0.000 0.912 298 Q HN 0.617 nan 8.270 nan 0.000 0.436 299 I N 0.262 120.770 120.570 -0.102 0.000 2.454 299 I HA -0.187 3.986 4.170 0.004 0.000 0.254 299 I C 2.165 178.314 176.117 0.053 0.000 1.156 299 I CA 1.138 62.431 61.300 -0.011 0.000 1.433 299 I CB -0.429 37.549 38.000 -0.037 0.000 1.082 299 I HN 0.040 nan 8.210 nan 0.000 0.432 300 S N 0.135 115.822 115.700 -0.021 0.000 2.402 300 S HA -0.112 4.361 4.470 0.004 0.000 0.229 300 S C 2.292 176.918 174.600 0.044 0.000 1.021 300 S CA 1.155 59.353 58.200 -0.003 0.000 0.974 300 S CB -0.500 62.675 63.200 -0.041 0.000 0.800 300 S HN 0.630 nan 8.310 nan 0.000 0.484 301 A N 1.085 123.913 122.820 0.014 0.000 1.902 301 A HA 0.041 4.363 4.320 0.004 0.000 0.217 301 A C 2.068 179.682 177.584 0.050 0.000 1.181 301 A CA 1.377 53.424 52.037 0.018 0.000 0.623 301 A CB -0.699 18.293 19.000 -0.012 0.000 0.818 301 A HN 0.560 nan 8.150 nan 0.000 0.443 302 L N -1.455 119.810 121.223 0.071 0.000 2.376 302 L HA -0.077 4.266 4.340 0.004 0.000 0.219 302 L C 2.345 179.217 176.870 0.003 0.000 1.133 302 L CA 0.799 55.673 54.840 0.057 0.000 0.816 302 L CB -0.359 41.733 42.059 0.054 0.000 0.933 302 L HN 0.480 nan 8.230 nan 0.000 0.449 303 H N -1.130 117.948 119.070 0.013 0.000 2.465 303 H HA 0.038 4.595 4.556 0.003 0.000 0.289 303 H C 1.842 177.180 175.328 0.016 0.000 1.022 303 H CA 0.502 56.559 56.048 0.015 0.000 1.340 303 H CB 0.523 30.286 29.762 0.002 0.000 1.437 303 H HN 0.313 nan 8.280 nan 0.000 0.539 304 Q N 0.521 120.393 119.800 0.119 0.000 2.170 304 Q HA -0.050 4.292 4.340 0.004 0.000 0.203 304 Q C 2.082 178.110 176.000 0.046 0.000 0.976 304 Q CA 0.640 56.481 55.803 0.064 0.000 0.858 304 Q CB -0.181 28.581 28.738 0.039 0.000 0.907 304 Q HN 0.181 nan 8.270 nan 0.000 0.433 305 S N 0.773 116.500 115.700 0.045 0.000 2.603 305 S HA 0.063 4.535 4.470 0.004 0.000 0.229 305 S C 1.826 176.453 174.600 0.046 0.000 0.972 305 S CA 0.048 58.276 58.200 0.047 0.000 0.935 305 S CB -0.058 63.181 63.200 0.064 0.000 0.769 305 S HN 0.277 nan 8.310 nan 0.000 0.536 306 L N 0.755 121.994 121.223 0.026 0.000 2.141 306 L HA -0.001 4.342 4.340 0.004 0.000 0.209 306 L C 0.549 177.438 176.870 0.032 0.000 1.094 306 L CA 0.626 55.477 54.840 0.019 0.000 0.763 306 L CB -0.314 41.743 42.059 -0.003 0.000 0.908 306 L HN 0.107 nan 8.230 nan 0.000 0.437 307 V N 1.515 121.448 119.914 0.032 0.000 2.302 307 V HA 0.029 4.152 4.120 0.004 0.000 0.244 307 V C 0.017 176.127 176.094 0.026 0.000 1.160 307 V CA 0.236 62.552 62.300 0.027 0.000 1.127 307 V CB -0.361 31.476 31.823 0.023 0.000 1.253 307 V HN 0.300 nan 8.190 nan 0.000 0.496 308 Q N 3.868 123.685 119.800 0.028 0.000 2.413 308 Q HA 0.275 4.618 4.340 0.004 0.000 0.258 308 Q C 0.138 176.146 176.000 0.012 0.000 1.037 308 Q CA -0.481 55.337 55.803 0.024 0.000 0.764 308 Q CB 1.880 30.638 28.738 0.034 0.000 1.217 308 Q HN 0.804 nan 8.270 nan 0.000 0.490 309 E N 3.944 124.149 120.200 0.007 0.000 2.383 309 E HA 0.044 4.397 4.350 0.004 0.000 0.264 309 E C -0.206 176.392 176.600 -0.005 0.000 1.050 309 E CA 0.175 56.577 56.400 0.002 0.000 0.896 309 E CB 1.004 30.705 29.700 0.002 0.000 0.982 309 E HN 0.640 nan 8.360 nan 0.000 0.424 310 Q N 0.960 120.757 119.800 -0.005 0.000 1.362 310 Q HA -0.298 4.045 4.340 0.004 0.000 0.377 310 Q C 0.712 176.703 176.000 -0.014 0.000 0.972 310 Q CA 1.832 57.629 55.803 -0.010 0.000 0.658 310 Q CB -1.143 27.588 28.738 -0.011 0.000 4.537 310 Q HN 0.687 nan 8.270 nan 0.000 0.581 311 E N 0.419 120.607 120.200 -0.020 0.000 2.318 311 E HA 0.200 4.553 4.350 0.004 0.000 0.193 311 E C 0.051 176.628 176.600 -0.038 0.000 0.998 311 E CA 0.738 57.126 56.400 -0.020 0.000 0.859 311 E CB 0.362 30.050 29.700 -0.019 0.000 0.812 311 E HN 0.246 nan 8.360 nan 0.000 0.492 312 R N -0.604 119.860 120.500 -0.059 0.000 2.535 312 R HA 0.363 4.705 4.340 0.004 0.000 0.274 312 R C -1.569 174.699 176.300 -0.054 0.000 1.090 312 R CA -0.231 55.802 56.100 -0.112 0.000 0.930 312 R CB 1.648 31.849 30.300 -0.166 0.000 1.223 312 R HN -0.039 nan 8.270 nan 0.000 0.441 313 S N 2.246 117.923 115.700 -0.039 0.000 2.594 313 S HA 0.313 4.786 4.470 0.004 0.000 0.322 313 S C 0.935 175.587 174.600 0.087 0.000 1.085 313 S CA -0.083 58.127 58.200 0.017 0.000 1.116 313 S CB 1.226 64.437 63.200 0.019 0.000 0.979 313 S HN 0.813 nan 8.310 nan 0.000 0.465 314 G N 3.711 112.559 108.800 0.080 0.000 2.440 314 G HA2 -0.126 3.837 3.960 0.004 0.000 0.218 314 G HA3 -0.126 3.837 3.960 0.004 0.000 0.218 314 G C 1.539 176.403 174.900 -0.061 0.000 1.154 314 G CA 0.932 46.070 45.100 0.063 0.000 0.767 314 G HN 0.899 nan 8.290 nan 0.000 0.552 315 A N 0.804 123.598 122.820 -0.044 0.000 1.877 315 A HA 0.168 4.490 4.320 0.004 0.000 0.216 315 A C 2.715 180.260 177.584 -0.065 0.000 1.186 315 A CA 2.149 54.144 52.037 -0.070 0.000 0.620 315 A CB -1.067 17.910 19.000 -0.039 0.000 0.822 315 A HN 0.538 nan 8.150 nan 0.000 0.443 316 G N -2.251 106.545 108.800 -0.007 0.000 2.421 316 G HA2 -0.211 3.752 3.960 0.004 0.000 0.217 316 G HA3 -0.211 3.752 3.960 0.004 0.000 0.217 316 G C 1.348 176.281 174.900 0.055 0.000 1.143 316 G CA 0.966 46.078 45.100 0.021 0.000 0.784 316 G HN 0.637 nan 8.290 nan 0.000 0.541 317 W N 0.975 122.164 121.300 -0.185 0.000 2.467 317 W HA 0.201 4.863 4.660 0.004 0.000 0.275 317 W C 2.249 178.423 176.519 -0.575 0.000 1.239 317 W CA 0.571 57.777 57.345 -0.233 0.000 1.266 317 W CB -0.078 29.271 29.460 -0.184 0.000 1.112 317 W HN 0.132 nan 8.180 nan 0.000 0.576 318 M N -0.223 118.933 119.600 -0.740 0.000 2.558 318 M HA -0.050 4.433 4.480 0.004 0.000 0.255 318 M C 1.945 177.955 176.300 -0.483 0.000 1.113 318 M CA 0.546 55.134 55.300 -1.187 0.000 1.097 318 M CB -0.210 31.777 32.600 -1.022 0.000 1.426 318 M HN -0.028 nan 8.290 nan 0.000 0.488 319 L N 0.236 121.314 121.223 -0.242 0.000 2.179 319 L HA -0.120 4.223 4.340 0.004 0.000 0.208 319 L C 1.825 178.689 176.870 -0.010 0.000 1.096 319 L CA 1.364 56.152 54.840 -0.087 0.000 0.779 319 L CB -0.114 41.919 42.059 -0.044 0.000 0.922 319 L HN 0.341 nan 8.230 nan 0.000 0.443 320 E N -0.553 119.659 120.200 0.020 0.000 2.077 320 E HA -0.256 4.096 4.350 0.004 0.000 0.193 320 E C 1.935 178.678 176.600 0.238 0.000 0.989 320 E CA 1.504 57.995 56.400 0.152 0.000 0.800 320 E CB -0.155 29.706 29.700 0.268 0.000 0.746 320 E HN 0.523 nan 8.360 nan 0.000 0.452 321 W N 0.488 121.759 121.300 -0.048 0.000 2.363 321 W HA -0.107 4.555 4.660 0.004 0.000 0.296 321 W C 1.998 178.491 176.519 -0.043 0.000 1.212 321 W CA 0.276 57.579 57.345 -0.071 0.000 1.260 321 W CB -1.024 28.334 29.460 -0.170 0.000 1.131 321 W HN 0.133 nan 8.180 nan 0.000 0.530 322 L N 0.154 121.484 121.223 0.178 0.000 2.156 322 L HA -0.113 4.230 4.340 0.004 0.000 0.208 322 L C 2.403 179.314 176.870 0.068 0.000 1.095 322 L CA 2.498 57.396 54.840 0.096 0.000 0.770 322 L CB -1.410 40.676 42.059 0.046 0.000 0.914 322 L HN 0.130 nan 8.230 nan 0.000 0.439 323 T N -5.889 108.703 114.554 0.064 0.000 3.058 323 T HA 0.036 4.389 4.350 0.004 0.000 0.247 323 T C 1.746 176.462 174.700 0.027 0.000 0.987 323 T CA 0.171 62.290 62.100 0.032 0.000 1.062 323 T CB -0.556 68.313 68.868 0.001 0.000 1.048 323 T HN -0.003 nan 8.240 nan 0.000 0.468 324 L N 2.959 124.221 121.223 0.066 0.000 1.990 324 L HA 0.111 4.453 4.340 0.004 0.000 0.213 324 L C -0.932 175.927 176.870 -0.018 0.000 1.072 324 L CA 2.103 56.992 54.840 0.081 0.000 0.755 324 L CB -1.278 40.900 42.059 0.199 0.000 0.889 324 L HN 0.127 nan 8.230 nan 0.000 0.432 325 P HA -0.210 nan 4.420 nan 0.000 0.216 325 P C 1.450 178.422 177.300 -0.546 0.000 1.150 325 P CA 1.600 64.276 63.100 -0.706 0.000 0.843 325 P CB -0.073 31.172 31.700 -0.759 0.000 0.787 326 Q N -1.782 117.890 119.800 -0.213 0.000 2.230 326 Q HA -0.020 4.322 4.340 0.004 0.000 0.202 326 Q C 2.168 178.184 176.000 0.026 0.000 0.963 326 Q CA 1.008 56.773 55.803 -0.064 0.000 0.866 326 Q CB -0.397 28.512 28.738 0.284 0.000 0.931 326 Q HN 0.307 nan 8.270 nan 0.000 0.452 327 M N -0.094 119.519 119.600 0.022 0.000 2.086 327 M HA -0.150 4.333 4.480 0.004 0.000 0.261 327 M C 2.430 178.695 176.300 -0.058 0.000 1.067 327 M CA 1.314 56.623 55.300 0.014 0.000 1.116 327 M CB -0.402 32.171 32.600 -0.046 0.000 1.348 327 M HN 0.260 nan 8.290 nan 0.000 0.407 328 V N -0.808 119.062 119.914 -0.073 0.000 2.453 328 V HA -0.164 3.958 4.120 0.004 0.000 0.247 328 V C 1.943 177.995 176.094 -0.070 0.000 1.048 328 V CA 2.324 64.614 62.300 -0.017 0.000 1.049 328 V CB -0.718 31.242 31.823 0.228 0.000 0.672 328 V HN 0.421 nan 8.190 nan 0.000 0.457 329 T N 1.112 115.530 114.554 -0.228 0.000 2.788 329 T HA -0.018 4.334 4.350 0.004 0.000 0.268 329 T C 2.092 176.480 174.700 -0.520 0.000 1.044 329 T CA 1.781 63.636 62.100 -0.409 0.000 1.139 329 T CB -0.571 67.899 68.868 -0.664 0.000 0.867 329 T HN 0.756 nan 8.240 nan 0.000 0.454 330 A N 1.063 123.620 122.820 -0.438 0.000 1.969 330 A HA -0.080 4.242 4.320 0.004 0.000 0.218 330 A C 2.516 180.109 177.584 0.016 0.000 1.169 330 A CA 1.796 53.764 52.037 -0.116 0.000 0.635 330 A CB -0.998 18.151 19.000 0.249 0.000 0.810 330 A HN 0.453 nan 8.150 nan 0.000 0.445 331 T N -0.484 114.057 114.554 -0.022 0.000 2.812 331 T HA 0.018 4.370 4.350 0.004 0.000 0.264 331 T C 1.974 176.679 174.700 0.009 0.000 1.042 331 T CA 1.302 63.399 62.100 -0.005 0.000 1.140 331 T CB -0.468 68.371 68.868 -0.048 0.000 0.870 331 T HN 0.552 nan 8.240 nan 0.000 0.445 332 G N 0.467 109.261 108.800 -0.010 0.000 2.404 332 G HA2 -0.201 3.761 3.960 0.004 0.000 0.215 332 G HA3 -0.201 3.761 3.960 0.004 0.000 0.215 332 G C 1.717 176.631 174.900 0.024 0.000 1.174 332 G CA 1.436 46.543 45.100 0.013 0.000 0.780 332 G HN 0.489 nan 8.290 nan 0.000 0.537 333 T N -0.068 114.496 114.554 0.016 0.000 2.867 333 T HA -0.096 4.257 4.350 0.004 0.000 0.268 333 T C 2.558 177.316 174.700 0.097 0.000 1.057 333 T CA 1.905 64.056 62.100 0.085 0.000 1.136 333 T CB -0.408 68.581 68.868 0.201 0.000 0.874 333 T HN 0.233 nan 8.240 nan 0.000 0.466 334 S N 0.089 115.848 115.700 0.098 0.000 2.370 334 S HA -0.003 4.470 4.470 0.004 0.000 0.226 334 S C 1.954 176.599 174.600 0.075 0.000 1.033 334 S CA 1.210 59.466 58.200 0.094 0.000 1.011 334 S CB -0.453 62.804 63.200 0.095 0.000 0.852 334 S HN 0.576 nan 8.310 nan 0.000 0.457 335 L N 0.546 121.807 121.223 0.064 0.000 2.093 335 L HA -0.083 4.259 4.340 0.004 0.000 0.208 335 L C 2.305 179.209 176.870 0.057 0.000 1.085 335 L CA 0.584 55.461 54.840 0.061 0.000 0.755 335 L CB -0.436 41.656 42.059 0.056 0.000 0.904 335 L HN 0.305 nan 8.230 nan 0.000 0.435 336 L N -0.836 120.416 121.223 0.048 0.000 2.017 336 L HA -0.175 4.167 4.340 0.004 0.000 0.208 336 L C 2.412 179.301 176.870 0.032 0.000 1.073 336 L CA 1.543 56.405 54.840 0.037 0.000 0.745 336 L CB -0.750 41.330 42.059 0.034 0.000 0.894 336 L HN -0.020 nan 8.230 nan 0.000 0.432 337 V N -0.639 119.291 119.914 0.026 0.000 2.515 337 V HA -0.204 3.919 4.120 0.004 0.000 0.250 337 V C 2.586 178.699 176.094 0.031 0.000 1.058 337 V CA 1.347 63.645 62.300 -0.002 0.000 1.064 337 V CB -1.035 30.763 31.823 -0.042 0.000 0.675 337 V HN 0.482 nan 8.190 nan 0.000 0.461 338 A N -0.260 122.607 122.820 0.079 0.000 2.014 338 A HA -0.165 4.157 4.320 0.004 0.000 0.218 338 A C 2.165 179.837 177.584 0.146 0.000 1.163 338 A CA 1.643 53.779 52.037 0.164 0.000 0.652 338 A CB -0.320 18.784 19.000 0.174 0.000 0.808 338 A HN 0.508 nan 8.150 nan 0.000 0.449 339 E N 0.194 120.450 120.200 0.094 0.000 2.107 339 E HA -0.067 4.286 4.350 0.004 0.000 0.191 339 E C 2.194 178.840 176.600 0.077 0.000 0.982 339 E CA 1.041 57.497 56.400 0.094 0.000 0.809 339 E CB -0.154 29.602 29.700 0.094 0.000 0.756 339 E HN 0.564 nan 8.360 nan 0.000 0.459 340 R N -0.296 120.234 120.500 0.050 0.000 2.075 340 R HA -0.088 4.254 4.340 0.004 0.000 0.232 340 R C 2.306 178.619 176.300 0.022 0.000 1.126 340 R CA 1.094 57.210 56.100 0.027 0.000 0.963 340 R CB -0.468 29.832 30.300 -0.001 0.000 0.858 340 R HN 0.199 nan 8.270 nan 0.000 0.435 341 L N 0.998 122.236 121.223 0.025 0.000 2.012 341 L HA -0.120 4.222 4.340 0.004 0.000 0.210 341 L C 2.268 179.168 176.870 0.050 0.000 1.073 341 L CA 2.052 56.890 54.840 -0.003 0.000 0.748 341 L CB -0.735 41.290 42.059 -0.056 0.000 0.891 341 L HN 0.123 nan 8.230 nan 0.000 0.431 342 A N -0.620 122.282 122.820 0.137 0.000 1.933 342 A HA -0.077 4.246 4.320 0.004 0.000 0.218 342 A C 2.397 180.035 177.584 0.090 0.000 1.175 342 A CA 1.599 53.728 52.037 0.155 0.000 0.628 342 A CB -1.125 17.959 19.000 0.141 0.000 0.814 342 A HN 0.578 nan 8.150 nan 0.000 0.444 343 A N -0.879 121.982 122.820 0.068 0.000 2.070 343 A HA -0.164 4.158 4.320 0.004 0.000 0.220 343 A C 1.980 179.585 177.584 0.035 0.000 1.159 343 A CA 1.501 53.568 52.037 0.050 0.000 0.656 343 A CB -0.403 18.623 19.000 0.045 0.000 0.800 343 A HN 0.679 nan 8.150 nan 0.000 0.453 344 Q N -0.832 118.983 119.800 0.026 0.000 2.424 344 Q HA 0.221 4.563 4.340 0.004 0.000 0.204 344 Q C -0.259 175.750 176.000 0.016 0.000 0.933 344 Q CA -0.013 55.796 55.803 0.010 0.000 0.929 344 Q CB 0.138 28.869 28.738 -0.013 0.000 1.037 344 Q HN 0.658 nan 8.270 nan 0.000 0.511 345 I N 2.294 122.885 120.570 0.035 0.000 2.389 345 I HA -0.047 4.125 4.170 0.004 0.000 0.295 345 I C 0.261 176.407 176.117 0.049 0.000 1.117 345 I CA -0.236 61.093 61.300 0.048 0.000 1.317 345 I CB 0.607 38.659 38.000 0.086 0.000 1.431 345 I HN 0.012 nan 8.210 nan 0.000 0.521 346 D N 5.035 125.457 120.400 0.037 0.000 2.183 346 D HA 0.050 4.692 4.640 0.004 0.000 0.205 346 D C 0.899 177.225 176.300 0.042 0.000 0.962 346 D CA 1.083 55.105 54.000 0.036 0.000 0.849 346 D CB 0.316 41.131 40.800 0.026 0.000 0.978 346 D HN 0.426 nan 8.370 nan 0.000 0.488 347 R N -0.317 120.209 120.500 0.043 0.000 2.668 347 R HA 0.548 4.891 4.340 0.004 0.000 0.272 347 R C -1.668 174.664 176.300 0.054 0.000 1.019 347 R CA -0.574 55.551 56.100 0.043 0.000 0.894 347 R CB 1.583 31.901 30.300 0.030 0.000 1.228 347 R HN -0.088 nan 8.270 nan 0.000 0.460 348 L N 2.388 123.644 121.223 0.054 0.000 2.385 348 L HA 0.766 5.108 4.340 0.004 0.000 0.273 348 L C 0.048 176.928 176.870 0.017 0.000 0.990 348 L CA -0.341 54.540 54.840 0.068 0.000 0.821 348 L CB 2.246 44.375 42.059 0.117 0.000 1.279 348 L HN 0.963 nan 8.230 nan 0.000 0.412 349 G N 1.546 110.359 108.800 0.021 0.000 2.497 349 G HA2 0.259 4.221 3.960 0.004 0.000 0.686 349 G HA3 0.259 4.221 3.960 0.004 0.000 0.686 349 G C -0.869 174.031 174.900 0.000 0.000 1.288 349 G CA -0.393 44.702 45.100 -0.009 0.000 0.899 349 G HN 0.878 nan 8.290 nan 0.000 0.608 350 A N 0.000 122.817 122.820 -0.005 0.000 2.254 350 A HA 0.000 4.322 4.320 0.004 0.000 0.244 350 A CA 0.000 52.039 52.037 0.003 0.000 0.836 350 A CB 0.000 19.002 19.000 0.004 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486