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 3h67_1_D DATA FIRST_RESID 176 DATA SEQUENCE YSGPKLEDGK VTISFMKELM QWYKDQKKLH RKCAYQILVQ VKEVLSKLST DATA SEQUENCE LVETTLKETE KITVCGDTHG QFYDLLNIFE LNGLPSETNP YIFNGDFVDR DATA SEQUENCE GSFSVEVILT LFGFKLLYPD HFHLLRGNHE TDNMNQIYGF EGEVKAKYTA DATA SEQUENCE QMYELFSEVF EWLPLAQCIN GKVLIMHGGL FSEDGVTLDD IRKIERNRQP DATA SEQUENCE PDSGPMCDLL WSDPQPQNGR SISKRGVSCQ FGPDVTKAFL EENNLDYIIR DATA SEQUENCE SHEVKAEGYE VAHGGRCVTV FSAPNYCDQM GNKASYIHLQ GSDLRPQFHQ DATA SEQUENCE FTAVPHPNVK PMAYA 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 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.915 175.900 0.026 0.000 1.272 176 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 176 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 177 S N 2.193 117.616 115.700 -0.460 0.000 2.749 177 S HA 0.516 4.985 4.470 -0.003 0.000 0.246 177 S C 0.621 174.661 174.600 -0.934 0.000 1.023 177 S CA 0.001 57.910 58.200 -0.486 0.000 1.012 177 S CB 0.401 63.520 63.200 -0.136 0.000 0.942 177 S HN 0.969 nan 8.310 nan 0.000 0.531 178 G N 2.111 109.799 108.800 -1.853 0.000 2.535 178 G HA2 0.558 4.516 3.960 -0.003 0.000 0.282 178 G HA3 0.558 4.516 3.960 -0.003 0.000 0.282 178 G C -2.937 171.200 174.900 -1.272 0.000 1.350 178 G CA -1.802 41.912 45.100 -2.310 0.000 1.039 178 G HN 0.241 nan 8.290 nan 0.000 0.509 179 P HA 0.212 nan 4.420 nan 0.000 0.267 179 P C -0.602 176.732 177.300 0.057 0.000 1.200 179 P CA 0.179 63.028 63.100 -0.420 0.000 0.772 179 P CB 0.569 31.891 31.700 -0.631 0.000 0.855 180 K N 2.239 122.752 120.400 0.189 0.000 2.482 180 K HA 0.419 4.737 4.320 -0.003 0.000 0.251 180 K C -0.182 176.468 176.600 0.083 0.000 0.936 180 K CA -0.748 55.639 56.287 0.166 0.000 0.791 180 K CB 1.715 34.238 32.500 0.037 0.000 1.213 180 K HN 0.398 nan 8.250 nan 0.000 0.428 181 L N 1.812 122.926 121.223 -0.182 0.000 2.473 181 L HA 0.130 4.468 4.340 -0.003 0.000 0.268 181 L C 0.479 177.236 176.870 -0.189 0.000 1.215 181 L CA 0.227 54.832 54.840 -0.392 0.000 0.823 181 L CB 0.256 42.047 42.059 -0.447 0.000 1.099 181 L HN 0.425 nan 8.230 nan 0.000 0.483 182 E N 1.571 121.662 120.200 -0.183 0.000 2.102 182 E HA 0.148 4.496 4.350 -0.003 0.000 0.263 182 E C -1.055 175.478 176.600 -0.113 0.000 0.894 182 E CA -0.507 55.825 56.400 -0.113 0.000 0.746 182 E CB 0.903 30.552 29.700 -0.084 0.000 1.129 182 E HN 0.452 nan 8.360 nan 0.000 0.416 183 D N 2.652 122.995 120.400 -0.094 0.000 2.723 183 D HA -0.179 4.459 4.640 -0.003 0.000 0.236 183 D C 0.897 177.133 176.300 -0.105 0.000 1.138 183 D CA 1.546 55.494 54.000 -0.086 0.000 0.676 183 D CB -1.214 39.541 40.800 -0.075 0.000 1.069 183 D HN 1.016 nan 8.370 nan 0.000 0.430 184 G N -0.034 108.691 108.800 -0.125 0.000 2.180 184 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.263 184 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.263 184 G C 0.298 175.088 174.900 -0.184 0.000 0.989 184 G CA 1.110 46.123 45.100 -0.144 0.000 0.692 184 G HN 0.670 nan 8.290 nan 0.000 0.526 185 K N 0.194 120.474 120.400 -0.199 0.000 2.259 185 K HA 0.630 4.949 4.320 -0.003 0.000 0.252 185 K C 0.219 176.643 176.600 -0.293 0.000 0.936 185 K CA -0.808 55.350 56.287 -0.216 0.000 0.810 185 K CB 2.025 34.431 32.500 -0.157 0.000 1.143 185 K HN 0.019 nan 8.250 nan 0.000 0.427 186 V N 3.173 122.897 119.914 -0.316 0.000 2.637 186 V HA 0.148 4.267 4.120 -0.003 0.000 0.296 186 V C 0.471 176.445 176.094 -0.201 0.000 1.046 186 V CA -0.013 62.089 62.300 -0.331 0.000 1.066 186 V CB 0.873 32.530 31.823 -0.276 0.000 0.968 186 V HN 1.028 nan 8.190 nan 0.000 0.483 187 T N 1.762 116.248 114.554 -0.112 0.000 2.907 187 T HA 0.470 4.819 4.350 -0.003 0.000 0.290 187 T C 0.978 175.648 174.700 -0.050 0.000 1.066 187 T CA -0.674 61.376 62.100 -0.084 0.000 1.012 187 T CB 1.569 70.408 68.868 -0.048 0.000 1.184 187 T HN 0.266 nan 8.240 nan 0.000 0.522 188 I N 1.603 122.141 120.570 -0.053 0.000 2.208 188 I HA -0.173 3.996 4.170 -0.003 0.000 0.245 188 I C 2.425 178.534 176.117 -0.012 0.000 1.097 188 I CA 2.438 63.731 61.300 -0.012 0.000 1.363 188 I CB -0.990 37.037 38.000 0.045 0.000 1.051 188 I HN 0.914 nan 8.210 nan 0.000 0.413 189 S N 0.537 116.234 115.700 -0.005 0.000 2.399 189 S HA -0.243 4.225 4.470 -0.003 0.000 0.231 189 S C 2.071 176.653 174.600 -0.030 0.000 1.022 189 S CA 1.040 59.230 58.200 -0.017 0.000 0.983 189 S CB -1.306 61.886 63.200 -0.012 0.000 0.803 189 S HN 0.503 nan 8.310 nan 0.000 0.480 190 F N 2.506 122.375 119.950 -0.136 0.000 2.095 190 F HA -0.070 4.455 4.527 -0.003 0.000 0.298 190 F C 2.307 177.989 175.800 -0.197 0.000 1.104 190 F CA 1.529 59.430 58.000 -0.165 0.000 1.232 190 F CB -0.334 38.563 39.000 -0.171 0.000 0.987 190 F HN 0.065 nan 8.300 nan 0.000 0.475 191 M N 0.531 119.993 119.600 -0.230 0.000 2.117 191 M HA -0.181 4.298 4.480 -0.003 0.000 0.262 191 M C 2.053 178.159 176.300 -0.324 0.000 1.065 191 M CA 1.615 56.662 55.300 -0.423 0.000 1.114 191 M CB -1.251 31.008 32.600 -0.569 0.000 1.361 191 M HN 0.166 nan 8.290 nan 0.000 0.408 192 K N 0.138 120.429 120.400 -0.181 0.000 2.026 192 K HA -0.172 4.146 4.320 -0.003 0.000 0.208 192 K C 1.966 178.485 176.600 -0.137 0.000 1.048 192 K CA 1.447 57.676 56.287 -0.096 0.000 0.929 192 K CB -0.200 32.275 32.500 -0.041 0.000 0.713 192 K HN 0.427 nan 8.250 nan 0.000 0.439 193 E N 0.728 120.798 120.200 -0.217 0.000 2.110 193 E HA -0.208 4.141 4.350 -0.003 0.000 0.193 193 E C 1.991 178.408 176.600 -0.305 0.000 0.988 193 E CA 0.850 57.108 56.400 -0.236 0.000 0.804 193 E CB -0.065 29.461 29.700 -0.290 0.000 0.745 193 E HN 0.105 nan 8.360 nan 0.000 0.458 194 L N 0.534 121.428 121.223 -0.548 0.000 2.017 194 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 194 L C 2.135 178.785 176.870 -0.367 0.000 1.073 194 L CA 1.740 56.202 54.840 -0.630 0.000 0.745 194 L CB -0.224 41.310 42.059 -0.875 0.000 0.894 194 L HN 0.148 nan 8.230 nan 0.000 0.432 195 M N -1.466 118.060 119.600 -0.124 0.000 2.159 195 M HA -0.204 4.274 4.480 -0.003 0.000 0.263 195 M C 2.267 178.688 176.300 0.202 0.000 1.063 195 M CA 1.560 56.964 55.300 0.173 0.000 1.110 195 M CB -0.357 32.371 32.600 0.214 0.000 1.374 195 M HN 0.316 nan 8.290 nan 0.000 0.411 196 Q N 0.347 120.208 119.800 0.100 0.000 2.020 196 Q HA -0.195 4.144 4.340 -0.003 0.000 0.202 196 Q C 1.813 177.923 176.000 0.183 0.000 0.982 196 Q CA 1.943 57.824 55.803 0.131 0.000 0.838 196 Q CB -0.585 28.209 28.738 0.093 0.000 0.899 196 Q HN 0.650 nan 8.270 nan 0.000 0.423 197 W N -0.469 120.778 121.300 -0.089 0.000 2.318 197 W HA -0.294 4.364 4.660 -0.003 0.000 0.313 197 W C 1.351 177.901 176.519 0.052 0.000 1.221 197 W CA 1.547 58.845 57.345 -0.080 0.000 1.266 197 W CB -0.176 29.150 29.460 -0.223 0.000 1.150 197 W HN 0.273 nan 8.180 nan 0.000 0.496 198 Y N 0.623 120.978 120.300 0.093 0.000 2.263 198 Y HA -0.164 4.385 4.550 -0.003 0.000 0.292 198 Y C 2.475 178.330 175.900 -0.075 0.000 1.130 198 Y CA 1.514 59.526 58.100 -0.146 0.000 1.179 198 Y CB -1.376 36.793 38.460 -0.486 0.000 0.998 198 Y HN 0.001 nan 8.280 nan 0.000 0.532 199 K N 0.284 120.869 120.400 0.307 0.000 2.103 199 K HA -0.174 4.145 4.320 -0.003 0.000 0.207 199 K C 0.855 177.608 176.600 0.255 0.000 1.048 199 K CA 1.868 58.332 56.287 0.295 0.000 0.930 199 K CB -0.099 32.548 32.500 0.246 0.000 0.716 199 K HN 0.130 nan 8.250 nan 0.000 0.444 200 D N 0.728 121.203 120.400 0.126 0.000 2.363 200 D HA -0.051 4.587 4.640 -0.003 0.000 0.226 200 D C -0.110 176.185 176.300 -0.008 0.000 1.020 200 D CA 0.502 54.524 54.000 0.037 0.000 0.892 200 D CB 0.362 41.128 40.800 -0.057 0.000 0.900 200 D HN 0.282 nan 8.370 nan 0.000 0.531 201 Q N -0.917 118.911 119.800 0.046 0.000 2.506 201 Q HA -0.179 4.159 4.340 -0.003 0.000 0.268 201 Q C -0.368 175.595 176.000 -0.062 0.000 1.002 201 Q CA 0.795 56.629 55.803 0.051 0.000 1.052 201 Q CB -1.410 27.392 28.738 0.106 0.000 1.383 201 Q HN 0.365 nan 8.270 nan 0.000 0.537 202 K N 0.988 121.250 120.400 -0.229 0.000 2.106 202 K HA 0.568 4.887 4.320 -0.003 0.000 0.246 202 K C -0.068 176.490 176.600 -0.070 0.000 0.987 202 K CA -0.681 55.346 56.287 -0.432 0.000 0.904 202 K CB 1.336 33.002 32.500 -1.390 0.000 1.071 202 K HN -0.031 nan 8.250 nan 0.000 0.453 203 K N 1.963 122.459 120.400 0.159 0.000 2.206 203 K HA 0.222 4.540 4.320 -0.003 0.000 0.264 203 K C -0.889 176.167 176.600 0.760 0.000 0.967 203 K CA -0.779 55.758 56.287 0.417 0.000 0.844 203 K CB 0.917 33.502 32.500 0.142 0.000 1.099 203 K HN 0.392 nan 8.250 nan 0.000 0.441 204 L N 4.253 125.925 121.223 0.749 0.000 2.453 204 L HA 0.136 4.475 4.340 -0.003 0.000 0.272 204 L C -0.224 176.910 176.870 0.440 0.000 1.182 204 L CA 0.294 55.489 54.840 0.593 0.000 0.858 204 L CB 0.220 42.576 42.059 0.496 0.000 1.120 204 L HN 0.704 nan 8.230 nan 0.000 0.474 205 H N 3.414 122.516 119.070 0.052 0.000 3.001 205 H HA 0.040 4.595 4.556 -0.003 0.000 0.334 205 H C 1.260 176.610 175.328 0.037 0.000 1.034 205 H CA 1.070 56.951 56.048 -0.279 0.000 1.420 205 H CB 0.698 29.819 29.762 -1.069 0.000 1.405 205 H HN 0.678 nan 8.280 nan 0.000 0.593 206 R N 3.755 124.175 120.500 -0.132 0.000 2.139 206 R HA -0.188 4.151 4.340 -0.003 0.000 0.243 206 R C 1.265 177.623 176.300 0.097 0.000 1.145 206 R CA 1.795 57.932 56.100 0.061 0.000 0.976 206 R CB -0.175 30.127 30.300 0.003 0.000 0.866 206 R HN 0.539 nan 8.270 nan 0.000 0.449 207 K N 0.482 121.054 120.400 0.287 0.000 2.097 207 K HA -0.043 4.276 4.320 -0.003 0.000 0.205 207 K C 2.220 178.906 176.600 0.143 0.000 1.050 207 K CA 1.564 57.972 56.287 0.203 0.000 0.938 207 K CB -0.081 32.519 32.500 0.167 0.000 0.718 207 K HN 0.247 nan 8.250 nan 0.000 0.442 208 C N 0.487 119.869 119.300 0.137 0.000 2.466 208 C HA 0.013 4.472 4.460 -0.003 0.000 0.278 208 C C 2.892 177.932 174.990 0.083 0.000 1.288 208 C CA 0.633 59.704 59.018 0.088 0.000 1.722 208 C CB -0.734 27.101 27.740 0.157 0.000 2.017 208 C HN 0.515 nan 8.230 nan 0.000 0.488 209 A N -0.318 122.566 122.820 0.107 0.000 1.908 209 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 209 A C 2.008 179.547 177.584 -0.075 0.000 1.181 209 A CA 1.968 54.017 52.037 0.020 0.000 0.627 209 A CB -1.071 17.866 19.000 -0.106 0.000 0.818 209 A HN 0.692 nan 8.150 nan 0.000 0.445 210 Y N 0.480 120.685 120.300 -0.158 0.000 2.181 210 Y HA -0.259 4.289 4.550 -0.003 0.000 0.288 210 Y C 2.543 178.350 175.900 -0.154 0.000 1.146 210 Y CA 2.327 60.321 58.100 -0.177 0.000 1.164 210 Y CB -0.352 38.028 38.460 -0.134 0.000 0.982 210 Y HN 0.437 nan 8.280 nan 0.000 0.515 211 Q N 0.013 119.795 119.800 -0.030 0.000 2.096 211 Q HA -0.206 4.132 4.340 -0.003 0.000 0.204 211 Q C 2.318 178.179 176.000 -0.232 0.000 0.982 211 Q CA 2.212 57.936 55.803 -0.133 0.000 0.850 211 Q CB -0.235 28.459 28.738 -0.074 0.000 0.901 211 Q HN 0.583 nan 8.270 nan 0.000 0.422 212 I N 0.468 120.928 120.570 -0.183 0.000 2.179 212 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 212 I C 2.200 178.164 176.117 -0.255 0.000 1.088 212 I CA 1.010 62.212 61.300 -0.164 0.000 1.357 212 I CB -0.221 37.765 38.000 -0.023 0.000 1.051 212 I HN 0.198 nan 8.210 nan 0.000 0.409 213 L N 0.289 121.314 121.223 -0.329 0.000 2.017 213 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 213 L C 2.691 179.280 176.870 -0.468 0.000 1.073 213 L CA 1.552 56.122 54.840 -0.450 0.000 0.745 213 L CB -0.707 41.031 42.059 -0.534 0.000 0.894 213 L HN 0.262 nan 8.230 nan 0.000 0.432 214 V N -3.474 116.117 119.914 -0.537 0.000 2.453 214 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 214 V C 2.115 178.015 176.094 -0.323 0.000 1.048 214 V CA 1.232 63.255 62.300 -0.462 0.000 1.049 214 V CB -0.771 30.705 31.823 -0.579 0.000 0.672 214 V HN 0.458 nan 8.190 nan 0.000 0.457 215 Q N -0.079 119.545 119.800 -0.295 0.000 2.119 215 Q HA -0.039 4.299 4.340 -0.003 0.000 0.201 215 Q C 2.425 178.290 176.000 -0.225 0.000 0.972 215 Q CA 1.688 57.354 55.803 -0.228 0.000 0.847 215 Q CB -0.119 28.500 28.738 -0.199 0.000 0.903 215 Q HN 0.575 nan 8.270 nan 0.000 0.433 216 V N 0.841 120.591 119.914 -0.275 0.000 2.591 216 V HA -0.197 3.921 4.120 -0.003 0.000 0.249 216 V C 2.182 178.109 176.094 -0.278 0.000 1.053 216 V CA 1.418 63.545 62.300 -0.287 0.000 1.068 216 V CB -0.186 31.375 31.823 -0.436 0.000 0.689 216 V HN 0.250 nan 8.190 nan 0.000 0.462 217 K N -0.027 120.196 120.400 -0.294 0.000 2.063 217 K HA -0.285 4.034 4.320 -0.003 0.000 0.208 217 K C 2.068 178.499 176.600 -0.281 0.000 1.048 217 K CA 2.183 58.333 56.287 -0.229 0.000 0.928 217 K CB -0.073 32.308 32.500 -0.198 0.000 0.713 217 K HN 0.586 nan 8.250 nan 0.000 0.442 218 E N 0.098 120.145 120.200 -0.254 0.000 2.077 218 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 218 E C 1.724 178.192 176.600 -0.221 0.000 0.989 218 E CA 1.371 57.623 56.400 -0.246 0.000 0.800 218 E CB -0.020 29.564 29.700 -0.192 0.000 0.746 218 E HN 0.102 nan 8.360 nan 0.000 0.452 219 V N 0.827 120.639 119.914 -0.170 0.000 2.270 219 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 219 V C 2.492 178.529 176.094 -0.095 0.000 1.043 219 V CA 1.792 64.025 62.300 -0.112 0.000 1.014 219 V CB -0.532 31.247 31.823 -0.074 0.000 0.645 219 V HN 0.343 nan 8.190 nan 0.000 0.447 220 L N 0.935 122.106 121.223 -0.086 0.000 2.046 220 L HA -0.169 4.170 4.340 -0.003 0.000 0.208 220 L C 2.669 179.501 176.870 -0.064 0.000 1.077 220 L CA 1.936 56.781 54.840 0.007 0.000 0.747 220 L CB -0.796 41.327 42.059 0.107 0.000 0.896 220 L HN 0.574 nan 8.230 nan 0.000 0.432 221 S N -1.056 114.406 115.700 -0.397 0.000 2.474 221 S HA -0.099 4.369 4.470 -0.003 0.000 0.235 221 S C 1.794 176.102 174.600 -0.488 0.000 0.997 221 S CA 0.535 58.182 58.200 -0.922 0.000 0.949 221 S CB -0.164 62.088 63.200 -1.579 0.000 0.766 221 S HN 0.292 nan 8.310 nan 0.000 0.517 222 K N 0.971 121.218 120.400 -0.255 0.000 2.365 222 K HA 0.311 4.629 4.320 -0.003 0.000 0.197 222 K C 0.607 177.186 176.600 -0.035 0.000 1.042 222 K CA 0.087 56.294 56.287 -0.133 0.000 0.987 222 K CB -0.385 32.052 32.500 -0.105 0.000 0.779 222 K HN 0.489 nan 8.250 nan 0.000 0.484 223 L N 0.921 122.152 121.223 0.013 0.000 2.399 223 L HA 0.166 4.504 4.340 -0.003 0.000 0.266 223 L C 0.995 177.929 176.870 0.107 0.000 1.114 223 L CA -0.493 54.389 54.840 0.071 0.000 0.804 223 L CB 1.024 43.147 42.059 0.106 0.000 1.146 223 L HN -0.103 nan 8.230 nan 0.000 0.451 224 S N 0.235 115.991 115.700 0.093 0.000 2.576 224 S HA -0.000 4.468 4.470 -0.003 0.000 0.272 224 S C 1.251 175.925 174.600 0.123 0.000 1.352 224 S CA -0.319 57.941 58.200 0.099 0.000 1.021 224 S CB 0.916 64.158 63.200 0.071 0.000 0.887 224 S HN 0.701 nan 8.310 nan 0.000 0.542 225 T N 2.793 117.419 114.554 0.121 0.000 2.833 225 T HA -0.061 4.287 4.350 -0.003 0.000 0.269 225 T C 0.435 175.196 174.700 0.101 0.000 1.054 225 T CA 0.946 63.117 62.100 0.118 0.000 1.135 225 T CB -0.263 68.666 68.868 0.101 0.000 0.869 225 T HN 0.438 nan 8.240 nan 0.000 0.466 226 L N 2.312 123.586 121.223 0.084 0.000 2.276 226 L HA 0.485 4.823 4.340 -0.003 0.000 0.286 226 L C -0.707 176.195 176.870 0.055 0.000 1.024 226 L CA -0.615 54.267 54.840 0.069 0.000 0.826 226 L CB 1.075 43.171 42.059 0.061 0.000 1.211 226 L HN -0.179 nan 8.230 nan 0.000 0.422 227 V N 4.880 124.822 119.914 0.046 0.000 2.530 227 V HA 0.294 4.412 4.120 -0.003 0.000 0.282 227 V C 0.075 176.160 176.094 -0.015 0.000 1.048 227 V CA -0.398 61.917 62.300 0.025 0.000 0.997 227 V CB 1.078 32.916 31.823 0.025 0.000 0.987 227 V HN 0.736 nan 8.190 nan 0.000 0.477 228 E N 2.751 122.942 120.200 -0.015 0.000 2.155 228 E HA 0.468 4.816 4.350 -0.003 0.000 0.264 228 E C -0.875 175.699 176.600 -0.044 0.000 0.886 228 E CA -0.443 55.939 56.400 -0.029 0.000 0.752 228 E CB 1.858 31.552 29.700 -0.010 0.000 1.133 228 E HN 0.664 nan 8.360 nan 0.000 0.414 229 T N 1.846 116.356 114.554 -0.072 0.000 2.829 229 T HA 0.365 4.713 4.350 -0.003 0.000 0.280 229 T C -0.243 174.428 174.700 -0.048 0.000 0.999 229 T CA -0.546 61.508 62.100 -0.076 0.000 0.983 229 T CB 1.647 70.425 68.868 -0.150 0.000 0.968 229 T HN 0.183 nan 8.240 nan 0.000 0.446 230 T N 3.559 118.097 114.554 -0.026 0.000 2.770 230 T HA 0.479 4.828 4.350 -0.003 0.000 0.283 230 T C -0.793 173.904 174.700 -0.006 0.000 0.988 230 T CA -0.533 61.558 62.100 -0.015 0.000 0.957 230 T CB 0.604 69.469 68.868 -0.005 0.000 0.930 230 T HN 0.171 nan 8.240 nan 0.000 0.443 231 L N 4.618 125.836 121.223 -0.008 0.000 2.265 231 L HA 0.445 4.783 4.340 -0.003 0.000 0.289 231 L C 0.325 177.196 176.870 0.003 0.000 1.033 231 L CA -0.400 54.440 54.840 -0.001 0.000 0.814 231 L CB 0.666 42.718 42.059 -0.012 0.000 1.203 231 L HN 0.519 nan 8.230 nan 0.000 0.423 232 K N 2.438 122.844 120.400 0.010 0.000 2.286 232 K HA 0.000 4.319 4.320 -0.003 0.000 0.256 232 K C 1.152 177.754 176.600 0.003 0.000 0.999 232 K CA 0.368 56.660 56.287 0.008 0.000 0.908 232 K CB 0.592 33.100 32.500 0.013 0.000 0.981 232 K HN 0.712 nan 8.250 nan 0.000 0.500 233 E N 0.121 120.322 120.200 0.003 0.000 2.114 233 E HA -0.270 4.079 4.350 -0.003 0.000 0.199 233 E C 1.135 177.734 176.600 -0.002 0.000 1.008 233 E CA 2.039 58.440 56.400 0.001 0.000 0.810 233 E CB -0.344 29.357 29.700 0.003 0.000 0.739 233 E HN 0.718 nan 8.360 nan 0.000 0.456 234 T N -1.887 112.666 114.554 -0.002 0.000 3.107 234 T HA 0.099 4.447 4.350 -0.003 0.000 0.249 234 T C 0.376 175.067 174.700 -0.015 0.000 1.096 234 T CA -0.278 61.817 62.100 -0.007 0.000 1.012 234 T CB -0.052 68.812 68.868 -0.006 0.000 0.977 234 T HN 0.137 nan 8.240 nan 0.000 0.527 235 E N 1.871 122.065 120.200 -0.011 0.000 2.313 235 E HA 0.432 4.780 4.350 -0.003 0.000 0.272 235 E C -0.132 176.447 176.600 -0.034 0.000 1.038 235 E CA -0.710 55.680 56.400 -0.016 0.000 0.863 235 E CB 1.057 30.762 29.700 0.008 0.000 1.060 235 E HN 0.582 nan 8.360 nan 0.000 0.402 236 K N 1.812 122.174 120.400 -0.063 0.000 2.346 236 K HA 0.764 5.082 4.320 -0.003 0.000 0.238 236 K C -0.959 175.567 176.600 -0.124 0.000 1.039 236 K CA -0.841 55.382 56.287 -0.107 0.000 0.861 236 K CB 1.875 34.271 32.500 -0.173 0.000 1.278 236 K HN 0.503 nan 8.250 nan 0.000 0.460 237 I N 0.237 120.708 120.570 -0.165 0.000 2.841 237 I HA 0.233 4.401 4.170 -0.003 0.000 0.298 237 I C -1.587 174.383 176.117 -0.245 0.000 1.304 237 I CA -0.406 60.788 61.300 -0.178 0.000 1.019 237 I CB 2.884 40.836 38.000 -0.081 0.000 1.282 237 I HN 0.805 nan 8.210 nan 0.000 0.432 238 T N 5.493 119.837 114.554 -0.349 0.000 2.794 238 T HA 0.531 4.879 4.350 -0.003 0.000 0.280 238 T C -0.769 173.802 174.700 -0.215 0.000 0.987 238 T CA -0.428 61.482 62.100 -0.317 0.000 0.993 238 T CB 1.514 69.969 68.868 -0.688 0.000 0.939 238 T HN 0.241 nan 8.240 nan 0.000 0.449 239 V N 2.979 122.854 119.914 -0.066 0.000 2.357 239 V HA 0.397 4.515 4.120 -0.003 0.000 0.284 239 V C 0.045 176.125 176.094 -0.024 0.000 1.018 239 V CA -0.876 61.389 62.300 -0.057 0.000 0.841 239 V CB 0.847 32.670 31.823 -0.001 0.000 0.991 239 V HN 1.033 nan 8.190 nan 0.000 0.437 240 C N 3.656 122.850 119.300 -0.176 0.000 2.454 240 C HA 0.899 5.358 4.460 -0.003 0.000 0.336 240 C C 1.243 176.238 174.990 0.008 0.000 1.189 240 C CA -0.295 58.661 59.018 -0.104 0.000 1.877 240 C CB 1.208 28.682 27.740 -0.443 0.000 2.348 240 C HN 1.049 nan 8.230 nan 0.000 0.508 241 G N 0.625 109.478 108.800 0.089 0.000 2.695 241 G HA2 0.453 4.412 3.960 -0.003 0.000 0.213 241 G HA3 0.453 4.412 3.960 -0.003 0.000 0.213 241 G C -0.945 173.964 174.900 0.016 0.000 1.406 241 G CA -0.290 44.858 45.100 0.079 0.000 1.049 241 G HN 0.742 nan 8.290 nan 0.000 0.573 242 D N -0.299 120.032 120.400 -0.115 0.000 2.472 242 D HA 0.279 4.917 4.640 -0.003 0.000 0.237 242 D C 1.338 177.469 176.300 -0.281 0.000 1.141 242 D CA 0.852 54.692 54.000 -0.266 0.000 0.875 242 D CB 1.223 41.837 40.800 -0.310 0.000 1.192 242 D HN 0.398 nan 8.370 nan 0.000 0.450 243 T N -2.644 111.806 114.554 -0.173 0.000 2.955 243 T HA -0.025 4.324 4.350 -0.003 0.000 0.251 243 T C 0.516 175.252 174.700 0.059 0.000 1.002 243 T CA -0.260 61.842 62.100 0.002 0.000 0.970 243 T CB -0.076 68.880 68.868 0.148 0.000 1.091 243 T HN 0.475 nan 8.240 nan 0.000 0.495 244 H N 2.073 121.146 119.070 0.006 0.000 2.527 244 H HA -0.162 4.392 4.556 -0.003 0.000 0.321 244 H C 1.549 176.913 175.328 0.060 0.000 1.092 244 H CA 1.067 57.119 56.048 0.006 0.000 1.118 244 H CB -1.845 27.962 29.762 0.076 0.000 1.536 244 H HN 0.953 nan 8.280 nan 0.000 0.407 245 G N 0.856 109.756 108.800 0.168 0.000 2.203 245 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.263 245 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.263 245 G C 0.433 175.524 174.900 0.317 0.000 1.012 245 G CA 0.572 45.800 45.100 0.213 0.000 0.749 245 G HN 0.633 nan 8.290 nan 0.000 0.512 246 Q N -0.541 119.426 119.800 0.278 0.000 3.027 246 Q HA 0.403 4.741 4.340 -0.003 0.000 0.260 246 Q C 1.221 177.392 176.000 0.285 0.000 1.379 246 Q CA -0.730 55.260 55.803 0.312 0.000 1.038 246 Q CB -0.028 28.852 28.738 0.237 0.000 1.578 246 Q HN 0.474 nan 8.270 nan 0.000 0.571 247 F N 0.750 120.808 119.950 0.181 0.000 2.161 247 F HA -0.272 4.254 4.527 -0.003 0.000 0.300 247 F C 0.953 176.635 175.800 -0.198 0.000 1.089 247 F CA 1.654 59.610 58.000 -0.072 0.000 1.282 247 F CB 0.109 38.970 39.000 -0.231 0.000 1.010 247 F HN 0.386 nan 8.300 nan 0.000 0.485 248 Y N 0.274 120.463 120.300 -0.184 0.000 2.439 248 Y HA -0.141 4.407 4.550 -0.003 0.000 0.292 248 Y C 2.268 178.074 175.900 -0.156 0.000 1.130 248 Y CA 1.226 59.182 58.100 -0.240 0.000 1.254 248 Y CB -0.695 37.715 38.460 -0.084 0.000 1.000 248 Y HN 0.095 nan 8.280 nan 0.000 0.554 249 D N -0.414 120.036 120.400 0.083 0.000 2.194 249 D HA -0.105 4.533 4.640 -0.003 0.000 0.204 249 D C 2.153 178.426 176.300 -0.045 0.000 0.964 249 D CA 0.577 54.650 54.000 0.121 0.000 0.846 249 D CB -0.270 40.688 40.800 0.262 0.000 0.962 249 D HN 0.261 nan 8.370 nan 0.000 0.490 250 L N 1.162 122.280 121.223 -0.175 0.000 2.012 250 L HA -0.137 4.202 4.340 -0.003 0.000 0.210 250 L C 2.217 178.727 176.870 -0.601 0.000 1.073 250 L CA 1.430 56.039 54.840 -0.385 0.000 0.748 250 L CB -0.691 41.146 42.059 -0.369 0.000 0.891 250 L HN -0.019 nan 8.230 nan 0.000 0.431 251 L N -0.362 120.514 121.223 -0.578 0.000 2.079 251 L HA -0.262 4.077 4.340 -0.003 0.000 0.210 251 L C 2.367 179.104 176.870 -0.221 0.000 1.081 251 L CA 1.637 56.242 54.840 -0.391 0.000 0.752 251 L CB -0.798 40.998 42.059 -0.438 0.000 0.896 251 L HN 0.455 nan 8.230 nan 0.000 0.433 252 N N 0.677 119.260 118.700 -0.195 0.000 2.142 252 N HA -0.154 4.585 4.740 -0.003 0.000 0.186 252 N C 1.778 177.164 175.510 -0.206 0.000 1.023 252 N CA 1.196 54.176 53.050 -0.117 0.000 0.852 252 N CB -0.105 38.370 38.487 -0.021 0.000 0.998 252 N HN 0.224 nan 8.380 nan 0.000 0.424 253 I N -0.422 119.925 120.570 -0.371 0.000 2.151 253 I HA -0.283 3.885 4.170 -0.003 0.000 0.243 253 I C 1.328 177.333 176.117 -0.187 0.000 1.080 253 I CA 0.991 62.031 61.300 -0.434 0.000 1.339 253 I CB -0.375 37.327 38.000 -0.497 0.000 1.039 253 I HN 0.087 nan 8.210 nan 0.000 0.409 254 F N 1.019 120.893 119.950 -0.128 0.000 2.325 254 F HA -0.091 4.434 4.527 -0.003 0.000 0.299 254 F C 2.451 178.213 175.800 -0.063 0.000 1.090 254 F CA 0.825 58.764 58.000 -0.101 0.000 1.392 254 F CB -0.852 38.065 39.000 -0.138 0.000 1.053 254 F HN 0.137 nan 8.300 nan 0.000 0.521 255 E N 0.100 120.361 120.200 0.102 0.000 2.076 255 E HA -0.101 4.248 4.350 -0.003 0.000 0.190 255 E C 2.317 178.943 176.600 0.044 0.000 0.979 255 E CA 0.742 57.178 56.400 0.061 0.000 0.807 255 E CB -0.252 29.470 29.700 0.037 0.000 0.761 255 E HN 0.323 nan 8.360 nan 0.000 0.454 256 L N 0.641 121.877 121.223 0.021 0.000 2.056 256 L HA -0.143 4.196 4.340 -0.003 0.000 0.207 256 L C 2.037 178.936 176.870 0.048 0.000 1.078 256 L CA 1.027 55.892 54.840 0.041 0.000 0.749 256 L CB -0.157 41.937 42.059 0.059 0.000 0.901 256 L HN 0.112 nan 8.230 nan 0.000 0.433 257 N N -0.712 118.000 118.700 0.020 0.000 2.184 257 N HA 0.193 4.931 4.740 -0.003 0.000 0.206 257 N C 0.119 175.662 175.510 0.055 0.000 1.151 257 N CA 0.663 53.715 53.050 0.004 0.000 0.878 257 N CB 0.941 39.295 38.487 -0.220 0.000 1.014 257 N HN 0.262 nan 8.380 nan 0.000 0.512 258 G N 0.431 109.283 108.800 0.087 0.000 2.719 258 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.686 258 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.686 258 G C -0.701 174.234 174.900 0.058 0.000 1.201 258 G CA -0.541 44.593 45.100 0.058 0.000 0.768 258 G HN 0.182 nan 8.290 nan 0.000 0.629 259 L N 2.073 123.245 121.223 -0.085 0.000 2.483 259 L HA 0.231 4.569 4.340 -0.003 0.000 0.275 259 L C -1.372 175.294 176.870 -0.341 0.000 1.220 259 L CA -1.235 53.392 54.840 -0.356 0.000 0.833 259 L CB 0.254 42.170 42.059 -0.239 0.000 1.102 259 L HN 0.397 nan 8.230 nan 0.000 0.490 260 P HA 0.111 nan 4.420 nan 0.000 0.271 260 P C -0.781 176.173 177.300 -0.576 0.000 1.218 260 P CA -0.143 62.724 63.100 -0.389 0.000 0.780 260 P CB 1.133 32.472 31.700 -0.601 0.000 0.901 261 S N 0.135 115.464 115.700 -0.617 0.000 2.703 261 S HA 0.285 4.754 4.470 -0.003 0.000 0.273 261 S C 0.589 174.761 174.600 -0.713 0.000 1.178 261 S CA -0.705 56.875 58.200 -1.034 0.000 0.838 261 S CB 0.612 63.494 63.200 -0.530 0.000 1.178 261 S HN 0.176 nan 8.310 nan 0.000 0.494 262 E N 0.987 120.790 120.200 -0.662 0.000 2.267 262 E HA -0.013 4.336 4.350 -0.003 0.000 0.197 262 E C 1.480 177.740 176.600 -0.566 0.000 0.998 262 E CA 1.819 57.727 56.400 -0.821 0.000 0.830 262 E CB -0.340 29.068 29.700 -0.487 0.000 0.751 262 E HN 0.803 nan 8.360 nan 0.000 0.491 263 T N -3.521 110.837 114.554 -0.326 0.000 3.040 263 T HA 0.129 4.478 4.350 -0.003 0.000 0.266 263 T C 0.494 175.096 174.700 -0.164 0.000 1.005 263 T CA -0.465 61.519 62.100 -0.193 0.000 0.906 263 T CB 0.013 68.797 68.868 -0.140 0.000 1.082 263 T HN -0.015 nan 8.240 nan 0.000 0.531 264 N N 2.545 121.133 118.700 -0.188 0.000 2.791 264 N HA 0.291 5.029 4.740 -0.003 0.000 0.265 264 N C -3.151 172.307 175.510 -0.088 0.000 1.580 264 N CA -1.518 51.436 53.050 -0.160 0.000 0.809 264 N CB 1.673 40.080 38.487 -0.132 0.000 1.178 264 N HN 0.173 nan 8.380 nan 0.000 0.499 265 P HA 0.261 nan 4.420 nan 0.000 0.279 265 P C -1.330 175.979 177.300 0.016 0.000 1.252 265 P CA 0.047 63.216 63.100 0.114 0.000 0.811 265 P CB 0.990 32.817 31.700 0.212 0.000 1.035 266 Y N -0.431 119.904 120.300 0.059 0.000 2.570 266 Y HA 0.577 5.125 4.550 -0.003 0.000 0.345 266 Y C 0.192 176.041 175.900 -0.086 0.000 1.014 266 Y CA -0.676 57.383 58.100 -0.069 0.000 1.063 266 Y CB 1.893 40.323 38.460 -0.050 0.000 1.272 266 Y HN 0.103 nan 8.280 nan 0.000 0.477 267 I N 2.805 123.379 120.570 0.007 0.000 2.439 267 I HA 0.286 4.454 4.170 -0.003 0.000 0.285 267 I C -1.525 174.539 176.117 -0.088 0.000 1.021 267 I CA -0.506 60.807 61.300 0.021 0.000 1.091 267 I CB 1.233 39.238 38.000 0.008 0.000 1.242 267 I HN 0.355 nan 8.210 nan 0.000 0.439 268 F N 4.256 124.235 119.950 0.048 0.000 2.388 268 F HA 0.285 4.810 4.527 -0.003 0.000 0.358 268 F C 0.863 176.833 175.800 0.282 0.000 1.122 268 F CA -0.591 57.519 58.000 0.183 0.000 1.056 268 F CB 0.916 40.034 39.000 0.197 0.000 1.155 268 F HN 0.394 nan 8.300 nan 0.000 0.461 269 N N 3.148 122.014 118.700 0.277 0.000 3.250 269 N HA 0.353 5.092 4.740 -0.003 0.000 0.307 269 N C 0.307 175.860 175.510 0.072 0.000 1.355 269 N CA 0.674 53.825 53.050 0.168 0.000 1.192 269 N CB -0.317 38.236 38.487 0.111 0.000 1.478 269 N HN 0.871 nan 8.380 nan 0.000 0.543 270 G N 1.118 109.791 108.800 -0.211 0.000 2.855 270 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.352 270 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.352 270 G C -0.620 173.604 174.900 -1.125 0.000 1.415 270 G CA -0.313 44.219 45.100 -0.947 0.000 0.871 270 G HN 0.519 nan 8.290 nan 0.000 0.543 271 D N -1.438 118.208 120.400 -1.256 0.000 2.737 271 D HA -0.153 4.486 4.640 -0.003 0.000 0.238 271 D C 1.013 176.792 176.300 -0.869 0.000 1.157 271 D CA 1.605 55.021 54.000 -0.973 0.000 0.694 271 D CB -1.195 39.117 40.800 -0.812 0.000 1.021 271 D HN 0.618 nan 8.370 nan 0.000 0.420 272 F N -1.010 118.698 119.950 -0.404 0.000 2.367 272 F HA 0.069 4.594 4.527 -0.003 0.000 0.298 272 F C 1.786 177.408 175.800 -0.297 0.000 1.094 272 F CA 0.362 58.171 58.000 -0.319 0.000 1.409 272 F CB -0.281 38.524 39.000 -0.326 0.000 1.064 272 F HN 0.165 nan 8.300 nan 0.000 0.528 273 V N -3.811 115.969 119.914 -0.224 0.000 3.155 273 V HA 0.671 4.790 4.120 -0.003 0.000 0.313 273 V C -0.904 175.192 176.094 0.005 0.000 1.162 273 V CA -1.283 60.897 62.300 -0.200 0.000 1.048 273 V CB 1.749 33.163 31.823 -0.681 0.000 1.092 273 V HN 0.070 nan 8.190 nan 0.000 0.447 274 D N 0.358 120.849 120.400 0.152 0.000 10.737 274 D HA -0.053 4.585 4.640 -0.003 0.000 0.342 274 D C 0.766 177.149 176.300 0.139 0.000 3.138 274 D CA 0.730 54.869 54.000 0.231 0.000 2.684 274 D CB -0.126 40.837 40.800 0.271 0.000 1.221 274 D HN 1.032 nan 8.370 nan 0.000 0.944 275 R N -1.594 118.965 120.500 0.098 0.000 1.238 275 R HA -0.175 4.163 4.340 -0.003 0.000 0.031 275 R C 1.085 177.356 176.300 -0.048 0.000 0.958 275 R CA 2.177 58.258 56.100 -0.031 0.000 1.983 275 R CB -1.992 28.161 30.300 -0.245 0.000 0.178 275 R HN 0.720 nan 8.270 nan 0.000 0.730 276 G N -0.100 108.698 108.800 -0.003 0.000 2.572 276 G HA2 0.371 4.330 3.960 -0.003 0.000 0.261 276 G HA3 0.371 4.330 3.960 -0.003 0.000 0.261 276 G C 0.390 175.260 174.900 -0.050 0.000 1.197 276 G CA 0.309 45.392 45.100 -0.029 0.000 0.870 276 G HN 0.243 nan 8.290 nan 0.000 0.548 277 S N -0.325 115.203 115.700 -0.285 0.000 2.568 277 S HA 0.199 4.667 4.470 -0.003 0.000 0.232 277 S C -0.217 174.059 174.600 -0.538 0.000 0.975 277 S CA -0.222 57.741 58.200 -0.395 0.000 0.949 277 S CB -0.072 62.763 63.200 -0.609 0.000 0.829 277 S HN 0.470 nan 8.310 nan 0.000 0.479 278 F N 0.608 120.656 119.950 0.163 0.000 2.879 278 F HA 0.399 4.925 4.527 -0.003 0.000 0.354 278 F C 1.489 177.340 175.800 0.085 0.000 1.291 278 F CA -0.523 57.552 58.000 0.125 0.000 1.238 278 F CB -0.162 38.947 39.000 0.183 0.000 1.005 278 F HN -0.042 nan 8.300 nan 0.000 0.508 279 S N -0.147 115.684 115.700 0.219 0.000 2.383 279 S HA -0.113 4.355 4.470 -0.003 0.000 0.227 279 S C 2.262 176.964 174.600 0.170 0.000 1.026 279 S CA 1.054 59.369 58.200 0.191 0.000 0.981 279 S CB -0.102 63.263 63.200 0.276 0.000 0.818 279 S HN 0.320 nan 8.310 nan 0.000 0.472 280 V N 1.669 121.706 119.914 0.205 0.000 2.427 280 V HA -0.149 3.970 4.120 -0.003 0.000 0.248 280 V C 2.279 178.339 176.094 -0.056 0.000 1.051 280 V CA 1.680 64.077 62.300 0.162 0.000 1.048 280 V CB -0.659 31.259 31.823 0.158 0.000 0.666 280 V HN 0.365 nan 8.190 nan 0.000 0.456 281 E N -0.101 119.911 120.200 -0.312 0.000 2.072 281 E HA -0.142 4.207 4.350 -0.003 0.000 0.191 281 E C 2.164 178.611 176.600 -0.256 0.000 0.985 281 E CA 1.146 57.045 56.400 -0.835 0.000 0.801 281 E CB -0.500 28.370 29.700 -1.384 0.000 0.750 281 E HN 0.386 nan 8.360 nan 0.000 0.452 282 V N 0.819 120.743 119.914 0.018 0.000 2.255 282 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 282 V C 2.205 178.288 176.094 -0.017 0.000 1.051 282 V CA 1.745 64.126 62.300 0.135 0.000 1.018 282 V CB -0.401 31.488 31.823 0.111 0.000 0.641 282 V HN 0.244 nan 8.190 nan 0.000 0.445 283 I N -0.705 119.809 120.570 -0.094 0.000 2.315 283 I HA -0.166 4.003 4.170 -0.003 0.000 0.248 283 I C 2.021 178.001 176.117 -0.227 0.000 1.117 283 I CA 1.589 62.720 61.300 -0.282 0.000 1.404 283 I CB -0.240 37.604 38.000 -0.260 0.000 1.071 283 I HN 0.172 nan 8.210 nan 0.000 0.419 284 L N -0.756 120.536 121.223 0.114 0.000 2.217 284 L HA -0.140 4.198 4.340 -0.003 0.000 0.211 284 L C 2.283 179.306 176.870 0.255 0.000 1.107 284 L CA 1.198 56.215 54.840 0.293 0.000 0.783 284 L CB -0.897 41.428 42.059 0.442 0.000 0.919 284 L HN 0.194 nan 8.230 nan 0.000 0.442 285 T N 0.326 115.028 114.554 0.248 0.000 2.701 285 T HA -0.127 4.221 4.350 -0.003 0.000 0.263 285 T C 1.988 176.788 174.700 0.167 0.000 1.040 285 T CA 1.114 63.354 62.100 0.233 0.000 1.147 285 T CB -0.221 68.904 68.868 0.429 0.000 0.865 285 T HN 0.163 nan 8.240 nan 0.000 0.426 286 L N -0.007 121.274 121.223 0.098 0.000 1.990 286 L HA -0.129 4.210 4.340 -0.003 0.000 0.213 286 L C 2.488 179.503 176.870 0.242 0.000 1.072 286 L CA 1.503 56.412 54.840 0.115 0.000 0.755 286 L CB -0.734 41.153 42.059 -0.287 0.000 0.889 286 L HN 0.197 nan 8.230 nan 0.000 0.432 287 F N 0.465 120.487 119.950 0.120 0.000 2.126 287 F HA -0.118 4.408 4.527 -0.003 0.000 0.299 287 F C 2.545 178.359 175.800 0.024 0.000 1.096 287 F CA 1.003 59.064 58.000 0.101 0.000 1.255 287 F CB -1.722 37.343 39.000 0.109 0.000 0.997 287 F HN 0.030 nan 8.300 nan 0.000 0.479 288 G N -0.439 108.458 108.800 0.161 0.000 2.491 288 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.218 288 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.218 288 G C 1.642 176.423 174.900 -0.198 0.000 1.180 288 G CA 0.792 45.867 45.100 -0.041 0.000 0.774 288 G HN 0.249 nan 8.290 nan 0.000 0.562 289 F N 1.032 120.840 119.950 -0.237 0.000 2.216 289 F HA 0.048 4.574 4.527 -0.003 0.000 0.300 289 F C 2.584 178.187 175.800 -0.329 0.000 1.085 289 F CA 1.144 58.818 58.000 -0.544 0.000 1.326 289 F CB -0.130 38.021 39.000 -1.414 0.000 1.027 289 F HN 0.001 nan 8.300 nan 0.000 0.497 290 K N 0.832 121.320 120.400 0.146 0.000 2.026 290 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 290 K C 2.151 178.830 176.600 0.132 0.000 1.048 290 K CA 1.330 57.809 56.287 0.320 0.000 0.929 290 K CB -0.820 31.907 32.500 0.379 0.000 0.713 290 K HN 0.280 nan 8.250 nan 0.000 0.439 291 L N 0.474 121.718 121.223 0.035 0.000 2.046 291 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 291 L C 2.501 179.305 176.870 -0.110 0.000 1.077 291 L CA 0.576 55.385 54.840 -0.051 0.000 0.747 291 L CB -0.458 41.543 42.059 -0.096 0.000 0.896 291 L HN 0.130 nan 8.230 nan 0.000 0.432 292 L N -0.611 120.504 121.223 -0.180 0.000 1.994 292 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 292 L C 0.352 176.920 176.870 -0.503 0.000 1.071 292 L CA 1.829 56.427 54.840 -0.403 0.000 0.745 292 L CB -0.319 41.420 42.059 -0.533 0.000 0.892 292 L HN 0.135 nan 8.230 nan 0.000 0.431 293 Y N -0.206 120.142 120.300 0.080 0.000 2.747 293 Y HA 0.365 4.913 4.550 -0.003 0.000 0.362 293 Y C -1.640 174.350 175.900 0.149 0.000 1.026 293 Y CA -2.374 55.809 58.100 0.139 0.000 1.135 293 Y CB -0.087 38.480 38.460 0.177 0.000 1.175 293 Y HN 0.129 nan 8.280 nan 0.000 0.643 294 P HA -0.149 nan 4.420 nan 0.000 0.219 294 P C 0.382 177.715 177.300 0.055 0.000 1.146 294 P CA 1.556 64.721 63.100 0.108 0.000 0.808 294 P CB 0.573 32.305 31.700 0.053 0.000 0.779 295 D N -1.931 118.508 120.400 0.066 0.000 2.350 295 D HA -0.002 4.637 4.640 -0.003 0.000 0.213 295 D C 0.722 176.762 176.300 -0.433 0.000 1.031 295 D CA 0.697 54.612 54.000 -0.142 0.000 0.861 295 D CB -0.187 40.512 40.800 -0.169 0.000 0.926 295 D HN 0.414 nan 8.370 nan 0.000 0.520 296 H N -1.770 117.312 119.070 0.020 0.000 3.230 296 H HA 0.251 4.806 4.556 -0.003 0.000 0.259 296 H C -0.926 174.413 175.328 0.019 0.000 1.195 296 H CA -0.313 55.751 56.048 0.026 0.000 1.112 296 H CB 0.608 30.413 29.762 0.071 0.000 1.638 296 H HN -0.104 nan 8.280 nan 0.000 0.624 297 F N 1.847 121.681 119.950 -0.194 0.000 2.577 297 F HA 0.380 4.906 4.527 -0.003 0.000 0.344 297 F C -0.978 174.728 175.800 -0.156 0.000 1.145 297 F CA -0.720 57.264 58.000 -0.025 0.000 0.996 297 F CB 0.602 39.705 39.000 0.172 0.000 1.248 297 F HN 0.064 nan 8.300 nan 0.000 0.447 298 H N 5.468 124.494 119.070 -0.074 0.000 2.469 298 H HA 0.697 5.252 4.556 -0.003 0.000 0.342 298 H C -0.983 174.352 175.328 0.010 0.000 1.115 298 H CA -0.746 55.319 56.048 0.028 0.000 1.204 298 H CB 1.804 31.591 29.762 0.042 0.000 1.492 298 H HN 0.482 nan 8.280 nan 0.000 0.499 299 L N 3.888 125.258 121.223 0.244 0.000 2.362 299 L HA 0.467 4.805 4.340 -0.003 0.000 0.275 299 L C -0.915 176.163 176.870 0.346 0.000 0.998 299 L CA -0.564 54.449 54.840 0.287 0.000 0.820 299 L CB 1.587 43.768 42.059 0.203 0.000 1.270 299 L HN 0.345 nan 8.230 nan 0.000 0.415 300 L N 2.407 123.862 121.223 0.387 0.000 2.334 300 L HA 0.584 4.922 4.340 -0.003 0.000 0.273 300 L C 0.116 177.098 176.870 0.187 0.000 1.013 300 L CA -0.760 54.229 54.840 0.249 0.000 0.816 300 L CB 2.088 44.242 42.059 0.158 0.000 1.278 300 L HN 0.578 nan 8.230 nan 0.000 0.431 301 R N 0.330 120.880 120.500 0.083 0.000 2.491 301 R HA 0.393 4.731 4.340 -0.003 0.000 0.283 301 R C 0.035 176.170 176.300 -0.275 0.000 1.072 301 R CA 0.097 56.152 56.100 -0.075 0.000 1.048 301 R CB 0.942 31.231 30.300 -0.018 0.000 0.983 301 R HN 0.854 nan 8.270 nan 0.000 0.450 302 G N 1.146 109.610 108.800 -0.560 0.000 2.601 302 G HA2 0.027 3.985 3.960 -0.003 0.000 0.317 302 G HA3 0.027 3.985 3.960 -0.003 0.000 0.317 302 G C 0.448 174.964 174.900 -0.640 0.000 1.246 302 G CA -0.667 43.904 45.100 -0.881 0.000 1.012 302 G HN 0.814 nan 8.290 nan 0.000 0.494 303 N N -0.932 117.318 118.700 -0.751 0.000 2.381 303 N HA -0.138 4.600 4.740 -0.003 0.000 0.182 303 N C 0.968 176.217 175.510 -0.435 0.000 1.025 303 N CA 1.083 53.736 53.050 -0.661 0.000 0.888 303 N CB -0.242 37.390 38.487 -1.425 0.000 0.965 303 N HN 0.603 nan 8.380 nan 0.000 0.438 304 H N -0.102 118.723 119.070 -0.407 0.000 2.539 304 H HA 0.177 4.731 4.556 -0.003 0.000 0.269 304 H C -0.007 175.178 175.328 -0.238 0.000 0.980 304 H CA 0.128 56.052 56.048 -0.206 0.000 1.152 304 H CB 0.541 30.217 29.762 -0.144 0.000 1.407 304 H HN 0.272 nan 8.280 nan 0.000 0.564 305 E N 1.400 121.415 120.200 -0.309 0.000 2.368 305 E HA 0.069 4.417 4.350 -0.003 0.000 0.283 305 E C -0.037 176.558 176.600 -0.009 0.000 1.476 305 E CA -0.235 55.896 56.400 -0.449 0.000 1.786 305 E CB 0.259 29.486 29.700 -0.788 0.000 1.518 305 E HN 0.347 nan 8.360 nan 0.000 0.456 306 T N -3.822 110.832 114.554 0.166 0.000 2.864 306 T HA 0.276 4.625 4.350 -0.003 0.000 0.299 306 T C 0.369 175.274 174.700 0.341 0.000 1.166 306 T CA -0.923 61.324 62.100 0.246 0.000 1.007 306 T CB 1.649 70.622 68.868 0.175 0.000 1.219 306 T HN -0.248 nan 8.240 nan 0.000 0.506 307 D N 0.975 121.568 120.400 0.321 0.000 2.084 307 D HA -0.087 4.552 4.640 -0.003 0.000 0.194 307 D C 1.829 178.303 176.300 0.289 0.000 0.990 307 D CA 1.220 55.436 54.000 0.360 0.000 0.826 307 D CB -0.425 40.550 40.800 0.290 0.000 0.971 307 D HN 0.510 nan 8.370 nan 0.000 0.453 308 N N 0.143 118.978 118.700 0.225 0.000 2.069 308 N HA -0.155 4.583 4.740 -0.003 0.000 0.196 308 N C 1.702 177.348 175.510 0.226 0.000 1.024 308 N CA 1.114 54.278 53.050 0.191 0.000 0.869 308 N CB -0.219 38.375 38.487 0.179 0.000 1.035 308 N HN 0.160 nan 8.380 nan 0.000 0.434 309 M N 0.234 119.998 119.600 0.273 0.000 2.156 309 M HA -0.003 4.475 4.480 -0.003 0.000 0.264 309 M C 1.593 178.153 176.300 0.435 0.000 1.067 309 M CA 1.024 56.535 55.300 0.353 0.000 1.131 309 M CB -1.369 31.287 32.600 0.092 0.000 1.368 309 M HN 0.236 nan 8.290 nan 0.000 0.416 310 N N 0.057 119.006 118.700 0.414 0.000 2.205 310 N HA -0.185 4.554 4.740 -0.003 0.000 0.186 310 N C 1.625 177.290 175.510 0.258 0.000 1.015 310 N CA 0.879 54.208 53.050 0.465 0.000 0.862 310 N CB 0.012 38.903 38.487 0.672 0.000 0.986 310 N HN 0.411 nan 8.380 nan 0.000 0.429 311 Q N 0.485 120.385 119.800 0.167 0.000 2.167 311 Q HA -0.046 4.292 4.340 -0.003 0.000 0.202 311 Q C 1.899 177.902 176.000 0.004 0.000 0.970 311 Q CA 0.960 56.785 55.803 0.038 0.000 0.855 311 Q CB -0.023 28.738 28.738 0.037 0.000 0.911 311 Q HN 0.566 nan 8.270 nan 0.000 0.438 312 I N -1.499 119.067 120.570 -0.007 0.000 2.810 312 I HA -0.116 4.052 4.170 -0.003 0.000 0.262 312 I C 0.815 176.749 176.117 -0.304 0.000 1.131 312 I CA 0.527 61.682 61.300 -0.242 0.000 1.453 312 I CB 0.189 37.880 38.000 -0.515 0.000 1.161 312 I HN 0.007 nan 8.210 nan 0.000 0.444 313 Y N 0.682 121.093 120.300 0.186 0.000 2.571 313 Y HA 0.389 4.938 4.550 -0.003 0.000 0.275 313 Y C 1.488 177.500 175.900 0.187 0.000 1.179 313 Y CA 0.249 58.470 58.100 0.201 0.000 1.242 313 Y CB 0.511 39.164 38.460 0.322 0.000 1.126 313 Y HN 0.240 nan 8.280 nan 0.000 0.524 314 G N -0.580 108.370 108.800 0.249 0.000 2.339 314 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.209 314 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.209 314 G C 1.024 176.083 174.900 0.265 0.000 1.015 314 G CA 0.254 45.494 45.100 0.232 0.000 0.635 314 G HN 0.304 nan 8.290 nan 0.000 0.499 315 F N 2.036 122.086 119.950 0.168 0.000 2.102 315 F HA 0.149 4.675 4.527 -0.003 0.000 0.298 315 F C 2.338 178.182 175.800 0.074 0.000 1.105 315 F CA 2.469 60.555 58.000 0.142 0.000 1.239 315 F CB -0.184 38.952 39.000 0.227 0.000 0.991 315 F HN 0.366 nan 8.300 nan 0.000 0.474 316 E N -0.211 119.921 120.200 -0.113 0.000 2.077 316 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 316 E C 2.468 178.841 176.600 -0.379 0.000 0.989 316 E CA 1.189 57.259 56.400 -0.550 0.000 0.800 316 E CB -0.773 28.499 29.700 -0.714 0.000 0.746 316 E HN 0.504 nan 8.360 nan 0.000 0.452 317 G N 0.879 109.568 108.800 -0.186 0.000 2.450 317 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.220 317 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.220 317 G C 1.416 176.198 174.900 -0.197 0.000 1.130 317 G CA 1.009 46.045 45.100 -0.106 0.000 0.760 317 G HN 0.403 nan 8.290 nan 0.000 0.557 318 E N -0.215 119.814 120.200 -0.285 0.000 2.046 318 E HA -0.073 4.275 4.350 -0.003 0.000 0.190 318 E C 2.659 178.966 176.600 -0.489 0.000 0.982 318 E CA 0.947 56.965 56.400 -0.637 0.000 0.800 318 E CB -0.068 29.408 29.700 -0.372 0.000 0.756 318 E HN 0.217 nan 8.360 nan 0.000 0.449 319 V N 1.538 121.194 119.914 -0.430 0.000 2.343 319 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 319 V C 2.232 178.293 176.094 -0.055 0.000 1.051 319 V CA 2.067 64.250 62.300 -0.195 0.000 1.036 319 V CB -0.450 31.234 31.823 -0.231 0.000 0.654 319 V HN 0.240 nan 8.190 nan 0.000 0.451 320 K N 0.245 120.564 120.400 -0.134 0.000 2.147 320 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 320 K C 2.241 178.783 176.600 -0.096 0.000 1.049 320 K CA 1.401 57.640 56.287 -0.080 0.000 0.936 320 K CB -0.351 32.086 32.500 -0.104 0.000 0.722 320 K HN 0.499 nan 8.250 nan 0.000 0.446 321 A N 1.596 124.306 122.820 -0.183 0.000 1.929 321 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 321 A C 1.704 179.172 177.584 -0.195 0.000 1.176 321 A CA 1.289 53.216 52.037 -0.184 0.000 0.628 321 A CB -0.050 18.784 19.000 -0.276 0.000 0.816 321 A HN 0.170 nan 8.150 nan 0.000 0.444 322 K N -2.782 117.469 120.400 -0.248 0.000 2.334 322 K HA 0.226 4.544 4.320 -0.003 0.000 0.195 322 K C 0.176 176.421 176.600 -0.592 0.000 1.045 322 K CA 0.480 56.539 56.287 -0.380 0.000 1.004 322 K CB 0.221 32.490 32.500 -0.384 0.000 0.837 322 K HN 0.579 nan 8.250 nan 0.000 0.510 323 Y N -0.184 120.095 120.300 -0.035 0.000 2.741 323 Y HA 0.155 4.703 4.550 -0.003 0.000 0.208 323 Y C 0.600 176.492 175.900 -0.012 0.000 2.219 323 Y CA -0.625 57.471 58.100 -0.007 0.000 1.141 323 Y CB 0.394 38.881 38.460 0.044 0.000 1.443 323 Y HN -0.161 nan 8.280 nan 0.000 0.425 324 T N -2.234 112.455 114.554 0.224 0.000 2.812 324 T HA 0.656 5.004 4.350 -0.003 0.000 0.294 324 T C 0.577 175.349 174.700 0.120 0.000 1.159 324 T CA -0.280 61.889 62.100 0.114 0.000 1.008 324 T CB 1.496 70.415 68.868 0.085 0.000 1.289 324 T HN 0.568 nan 8.240 nan 0.000 0.514 325 A N -0.059 122.814 122.820 0.088 0.000 1.933 325 A HA -0.059 4.260 4.320 -0.003 0.000 0.218 325 A C 2.299 179.973 177.584 0.150 0.000 1.175 325 A CA 2.059 54.168 52.037 0.120 0.000 0.628 325 A CB -1.203 17.841 19.000 0.074 0.000 0.814 325 A HN 0.930 nan 8.150 nan 0.000 0.444 326 Q N -1.540 118.317 119.800 0.096 0.000 2.181 326 Q HA -0.212 4.126 4.340 -0.003 0.000 0.205 326 Q C 1.953 177.989 176.000 0.060 0.000 0.980 326 Q CA 2.076 57.922 55.803 0.071 0.000 0.862 326 Q CB -0.225 28.538 28.738 0.042 0.000 0.905 326 Q HN 0.609 nan 8.270 nan 0.000 0.429 327 M N -1.076 118.568 119.600 0.073 0.000 2.156 327 M HA -0.122 4.357 4.480 -0.003 0.000 0.264 327 M C 1.645 178.002 176.300 0.096 0.000 1.067 327 M CA 1.447 56.754 55.300 0.013 0.000 1.131 327 M CB -0.492 32.105 32.600 -0.005 0.000 1.368 327 M HN 0.381 nan 8.290 nan 0.000 0.416 328 Y N 1.051 121.410 120.300 0.100 0.000 2.165 328 Y HA -0.250 4.299 4.550 -0.003 0.000 0.286 328 Y C 1.912 177.878 175.900 0.110 0.000 1.155 328 Y CA 2.102 60.281 58.100 0.131 0.000 1.164 328 Y CB -0.228 38.247 38.460 0.025 0.000 0.978 328 Y HN 0.287 nan 8.280 nan 0.000 0.513 329 E N 0.068 120.288 120.200 0.034 0.000 2.110 329 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 329 E C 2.173 178.696 176.600 -0.130 0.000 0.988 329 E CA 1.059 57.428 56.400 -0.051 0.000 0.804 329 E CB -0.840 28.889 29.700 0.048 0.000 0.745 329 E HN 0.468 nan 8.360 nan 0.000 0.458 330 L N 0.065 121.211 121.223 -0.128 0.000 2.017 330 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 330 L C 2.107 178.814 176.870 -0.272 0.000 1.073 330 L CA 1.429 56.154 54.840 -0.192 0.000 0.745 330 L CB -0.774 41.143 42.059 -0.235 0.000 0.894 330 L HN -0.066 nan 8.230 nan 0.000 0.432 331 F N -0.435 119.320 119.950 -0.324 0.000 2.065 331 F HA -0.272 4.254 4.527 -0.003 0.000 0.298 331 F C 3.046 178.384 175.800 -0.771 0.000 1.112 331 F CA 1.924 59.615 58.000 -0.515 0.000 1.212 331 F CB -1.277 37.448 39.000 -0.458 0.000 0.975 331 F HN 0.204 nan 8.300 nan 0.000 0.476 332 S N -0.449 114.966 115.700 -0.474 0.000 2.370 332 S HA -0.238 4.230 4.470 -0.003 0.000 0.226 332 S C 2.001 176.552 174.600 -0.082 0.000 1.033 332 S CA 1.848 59.871 58.200 -0.294 0.000 1.011 332 S CB -0.362 62.658 63.200 -0.299 0.000 0.852 332 S HN 0.501 nan 8.310 nan 0.000 0.457 333 E N -0.080 120.067 120.200 -0.088 0.000 2.077 333 E HA -0.093 4.256 4.350 -0.003 0.000 0.193 333 E C 2.152 178.799 176.600 0.079 0.000 0.989 333 E CA 1.459 57.858 56.400 -0.001 0.000 0.800 333 E CB -0.182 29.520 29.700 0.003 0.000 0.746 333 E HN 0.408 nan 8.360 nan 0.000 0.452 334 V N 0.932 120.864 119.914 0.029 0.000 2.427 334 V HA -0.222 3.896 4.120 -0.003 0.000 0.248 334 V C 1.943 178.242 176.094 0.342 0.000 1.051 334 V CA 1.351 63.722 62.300 0.117 0.000 1.048 334 V CB -0.525 31.248 31.823 -0.082 0.000 0.666 334 V HN 0.204 nan 8.190 nan 0.000 0.456 335 F N 0.988 121.084 119.950 0.242 0.000 2.202 335 F HA -0.149 4.376 4.527 -0.002 0.000 0.301 335 F C 2.428 178.312 175.800 0.141 0.000 1.082 335 F CA 1.116 59.263 58.000 0.245 0.000 1.313 335 F CB -0.978 38.151 39.000 0.215 0.000 1.024 335 F HN 0.324 nan 8.300 nan 0.000 0.495 336 E N -2.057 118.277 120.200 0.224 0.000 2.268 336 E HA -0.218 4.131 4.350 -0.003 0.000 0.195 336 E C 1.651 178.148 176.600 -0.173 0.000 0.995 336 E CA 0.948 57.325 56.400 -0.039 0.000 0.836 336 E CB -0.333 29.243 29.700 -0.207 0.000 0.763 336 E HN 0.516 nan 8.360 nan 0.000 0.491 337 W N 0.730 122.112 121.300 0.137 0.000 3.197 337 W HA 0.201 4.859 4.660 -0.003 0.000 0.274 337 W C 0.162 176.758 176.519 0.128 0.000 1.297 337 W CA -0.669 56.737 57.345 0.101 0.000 1.662 337 W CB 0.344 29.837 29.460 0.054 0.000 1.106 337 W HN -0.111 nan 8.180 nan 0.000 0.663 338 L N 3.158 124.588 121.223 0.345 0.000 2.559 338 L HA 0.036 4.374 4.340 -0.003 0.000 0.274 338 L C -1.685 175.323 176.870 0.231 0.000 1.205 338 L CA -1.550 53.473 54.840 0.304 0.000 0.907 338 L CB -0.033 42.213 42.059 0.311 0.000 1.153 338 L HN -0.399 nan 8.230 nan 0.000 0.490 339 P HA 0.026 nan 4.420 nan 0.000 0.271 339 P C 0.402 177.783 177.300 0.135 0.000 1.233 339 P CA -0.122 63.082 63.100 0.173 0.000 0.789 339 P CB 0.624 32.425 31.700 0.167 0.000 0.951 340 L N -0.697 120.591 121.223 0.108 0.000 2.556 340 L HA 0.435 4.774 4.340 -0.003 0.000 0.226 340 L C 0.900 177.815 176.870 0.075 0.000 1.089 340 L CA 0.313 55.203 54.840 0.083 0.000 0.864 340 L CB 0.041 42.149 42.059 0.082 0.000 1.067 340 L HN 0.383 nan 8.230 nan 0.000 0.477 341 A N -0.112 122.757 122.820 0.081 0.000 2.612 341 A HA 0.653 4.971 4.320 -0.003 0.000 0.293 341 A C -1.553 176.060 177.584 0.049 0.000 1.075 341 A CA -0.359 51.717 52.037 0.064 0.000 0.680 341 A CB 1.887 20.935 19.000 0.079 0.000 1.279 341 A HN 0.025 nan 8.150 nan 0.000 0.411 342 Q N -0.162 119.650 119.800 0.020 0.000 2.331 342 Q HA 0.570 4.908 4.340 -0.003 0.000 0.272 342 Q C -1.750 174.230 176.000 -0.034 0.000 1.062 342 Q CA -0.502 55.288 55.803 -0.021 0.000 0.806 342 Q CB 2.305 31.004 28.738 -0.066 0.000 1.312 342 Q HN 1.066 nan 8.270 nan 0.000 0.431 343 C N 5.814 125.088 119.300 -0.042 0.000 2.319 343 C HA 0.633 5.091 4.460 -0.003 0.000 0.323 343 C C -0.783 174.165 174.990 -0.070 0.000 1.277 343 C CA -0.611 58.379 59.018 -0.047 0.000 1.517 343 C CB -0.026 27.703 27.740 -0.019 0.000 2.206 343 C HN 0.729 nan 8.230 nan 0.000 0.486 344 I N 7.052 127.571 120.570 -0.086 0.000 2.315 344 I HA 0.334 4.503 4.170 -0.003 0.000 0.291 344 I C 0.687 176.767 176.117 -0.062 0.000 1.006 344 I CA 0.235 61.486 61.300 -0.082 0.000 1.265 344 I CB 0.457 38.403 38.000 -0.090 0.000 1.387 344 I HN 0.795 nan 8.210 nan 0.000 0.475 345 N N 4.628 123.300 118.700 -0.045 0.000 2.708 345 N HA -0.208 4.530 4.740 -0.003 0.000 0.251 345 N C 1.145 176.638 175.510 -0.029 0.000 1.123 345 N CA 1.375 54.407 53.050 -0.030 0.000 0.739 345 N CB -1.281 37.192 38.487 -0.024 0.000 1.113 345 N HN 1.099 nan 8.380 nan 0.000 0.561 346 G N -1.448 107.332 108.800 -0.033 0.000 2.187 346 G HA2 -0.392 3.567 3.960 -0.003 0.000 0.261 346 G HA3 -0.392 3.567 3.960 -0.003 0.000 0.261 346 G C 0.974 175.853 174.900 -0.034 0.000 1.000 346 G CA 1.174 46.256 45.100 -0.030 0.000 0.718 346 G HN 0.452 nan 8.290 nan 0.000 0.519 347 K N -1.396 118.975 120.400 -0.048 0.000 2.462 347 K HA 0.317 4.635 4.320 -0.003 0.000 0.201 347 K C 0.660 177.185 176.600 -0.126 0.000 1.268 347 K CA 0.620 56.875 56.287 -0.054 0.000 0.933 347 K CB 1.024 33.509 32.500 -0.026 0.000 1.162 347 K HN 0.338 nan 8.250 nan 0.000 0.527 348 V N 3.124 122.924 119.914 -0.190 0.000 2.409 348 V HA 0.338 4.456 4.120 -0.003 0.000 0.291 348 V C -0.667 175.309 176.094 -0.198 0.000 1.020 348 V CA -0.990 61.095 62.300 -0.358 0.000 0.848 348 V CB 1.663 33.193 31.823 -0.488 0.000 0.990 348 V HN 0.014 nan 8.190 nan 0.000 0.430 349 L N 6.692 127.830 121.223 -0.142 0.000 2.309 349 L HA 0.692 5.030 4.340 -0.003 0.000 0.282 349 L C -0.558 176.282 176.870 -0.050 0.000 1.036 349 L CA 0.042 54.860 54.840 -0.037 0.000 0.806 349 L CB 1.308 43.417 42.059 0.083 0.000 1.220 349 L HN 0.542 nan 8.230 nan 0.000 0.429 350 I N 6.845 127.398 120.570 -0.029 0.000 2.466 350 I HA 0.524 4.692 4.170 -0.003 0.000 0.289 350 I C -0.360 175.756 176.117 -0.001 0.000 1.026 350 I CA -0.519 60.770 61.300 -0.019 0.000 1.078 350 I CB 1.722 39.709 38.000 -0.022 0.000 1.249 350 I HN 0.630 nan 8.210 nan 0.000 0.429 351 M N 3.794 123.387 119.600 -0.011 0.000 2.622 351 M HA 0.389 4.867 4.480 -0.003 0.000 0.276 351 M C -0.137 176.149 176.300 -0.023 0.000 1.265 351 M CA -0.527 54.763 55.300 -0.016 0.000 0.850 351 M CB 1.753 34.315 32.600 -0.063 0.000 1.720 351 M HN 0.617 nan 8.290 nan 0.000 0.465 352 H N 1.335 120.335 119.070 -0.118 0.000 2.299 352 H HA 0.213 4.768 4.556 -0.003 0.000 0.302 352 H C 1.423 176.643 175.328 -0.180 0.000 1.078 352 H CA 3.373 59.328 56.048 -0.155 0.000 1.323 352 H CB 0.100 29.716 29.762 -0.242 0.000 1.381 352 H HN 0.862 nan 8.280 nan 0.000 0.498 353 G N -1.840 106.757 108.800 -0.339 0.000 2.724 353 G HA2 0.455 4.413 3.960 -0.003 0.000 0.217 353 G HA3 0.455 4.413 3.960 -0.003 0.000 0.217 353 G C 0.545 175.355 174.900 -0.150 0.000 1.251 353 G CA 0.444 45.285 45.100 -0.432 0.000 0.867 353 G HN 0.811 nan 8.290 nan 0.000 0.590 354 G N -1.136 107.546 108.800 -0.197 0.000 2.512 354 G HA2 0.316 4.274 3.960 -0.003 0.000 0.181 354 G HA3 0.316 4.274 3.960 -0.003 0.000 0.181 354 G C -0.666 173.799 174.900 -0.724 0.000 1.173 354 G CA -0.411 44.546 45.100 -0.237 0.000 0.988 354 G HN 0.347 nan 8.290 nan 0.000 0.485 355 L N -0.404 120.092 121.223 -1.212 0.000 2.777 355 L HA 0.667 5.006 4.340 -0.003 0.000 0.195 355 L C -0.022 176.104 176.870 -1.241 0.000 1.190 355 L CA -0.572 53.326 54.840 -1.570 0.000 0.933 355 L CB 0.182 41.308 42.059 -1.555 0.000 1.758 355 L HN 0.367 nan 8.230 nan 0.000 0.515 356 F N -1.650 118.022 119.950 -0.463 0.000 2.523 356 F HA 0.217 4.742 4.527 -0.003 0.000 0.329 356 F C 1.160 176.908 175.800 -0.087 0.000 1.061 356 F CA -0.630 57.252 58.000 -0.197 0.000 0.967 356 F CB 1.507 40.422 39.000 -0.142 0.000 1.218 356 F HN 0.360 nan 8.300 nan 0.000 0.480 357 S N -1.278 114.526 115.700 0.175 0.000 2.562 357 S HA 0.118 4.587 4.470 -0.003 0.000 0.221 357 S C -0.148 174.520 174.600 0.113 0.000 0.975 357 S CA 0.060 58.334 58.200 0.124 0.000 0.918 357 S CB -0.748 62.514 63.200 0.104 0.000 0.772 357 S HN 0.642 nan 8.310 nan 0.000 0.531 358 E N 1.012 121.290 120.200 0.131 0.000 2.288 358 E HA 0.546 4.895 4.350 -0.003 0.000 0.268 358 E C -1.529 175.132 176.600 0.101 0.000 0.885 358 E CA -0.946 55.508 56.400 0.089 0.000 0.767 358 E CB 0.734 30.465 29.700 0.052 0.000 1.220 358 E HN -0.044 nan 8.360 nan 0.000 0.427 359 D N 0.447 120.894 120.400 0.080 0.000 2.344 359 D HA 0.406 5.044 4.640 -0.003 0.000 0.244 359 D C 1.102 177.434 176.300 0.054 0.000 1.134 359 D CA 0.854 54.907 54.000 0.088 0.000 0.930 359 D CB 1.301 42.144 40.800 0.072 0.000 1.175 359 D HN 0.719 nan 8.370 nan 0.000 0.437 360 G N -0.328 108.510 108.800 0.063 0.000 2.176 360 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.232 360 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.232 360 G C 0.262 175.146 174.900 -0.027 0.000 0.986 360 G CA 0.059 45.166 45.100 0.011 0.000 0.643 360 G HN 0.464 nan 8.290 nan 0.000 0.522 361 V N 2.164 122.062 119.914 -0.027 0.000 2.655 361 V HA 0.545 4.664 4.120 -0.003 0.000 0.300 361 V C 1.163 177.233 176.094 -0.041 0.000 1.044 361 V CA 0.813 63.023 62.300 -0.151 0.000 1.095 361 V CB 1.130 32.559 31.823 -0.657 0.000 0.952 361 V HN 0.846 nan 8.190 nan 0.000 0.485 362 T N 1.878 116.379 114.554 -0.089 0.000 2.940 362 T HA 0.579 4.928 4.350 -0.003 0.000 0.288 362 T C 0.917 175.601 174.700 -0.027 0.000 1.045 362 T CA -0.843 61.200 62.100 -0.095 0.000 1.018 362 T CB 1.346 70.160 68.868 -0.091 0.000 1.151 362 T HN 0.251 nan 8.240 nan 0.000 0.529 363 L N 0.136 121.336 121.223 -0.038 0.000 2.079 363 L HA -0.040 4.298 4.340 -0.003 0.000 0.210 363 L C 2.470 179.348 176.870 0.013 0.000 1.081 363 L CA 1.757 56.609 54.840 0.020 0.000 0.752 363 L CB -0.590 41.466 42.059 -0.005 0.000 0.896 363 L HN 0.807 nan 8.230 nan 0.000 0.433 364 D N -0.122 120.271 120.400 -0.012 0.000 2.144 364 D HA -0.194 4.444 4.640 -0.003 0.000 0.200 364 D C 1.743 178.040 176.300 -0.005 0.000 0.978 364 D CA 1.023 55.018 54.000 -0.007 0.000 0.833 364 D CB 0.120 40.911 40.800 -0.016 0.000 0.961 364 D HN 0.209 nan 8.370 nan 0.000 0.470 365 D N -0.170 120.217 120.400 -0.023 0.000 2.117 365 D HA -0.132 4.506 4.640 -0.003 0.000 0.197 365 D C 2.225 178.519 176.300 -0.010 0.000 0.987 365 D CA 0.666 54.646 54.000 -0.034 0.000 0.829 365 D CB -0.198 40.550 40.800 -0.087 0.000 0.961 365 D HN 0.390 nan 8.370 nan 0.000 0.460 366 I N 0.458 121.038 120.570 0.018 0.000 2.179 366 I HA -0.230 3.939 4.170 -0.003 0.000 0.242 366 I C 2.599 178.753 176.117 0.061 0.000 1.088 366 I CA 0.834 62.174 61.300 0.066 0.000 1.357 366 I CB -0.200 37.878 38.000 0.129 0.000 1.051 366 I HN -0.119 nan 8.210 nan 0.000 0.409 367 R N 1.355 121.884 120.500 0.050 0.000 2.127 367 R HA -0.146 4.193 4.340 -0.003 0.000 0.238 367 R C 1.810 178.139 176.300 0.048 0.000 1.134 367 R CA 1.377 57.507 56.100 0.049 0.000 0.975 367 R CB 0.042 30.363 30.300 0.036 0.000 0.865 367 R HN 0.286 nan 8.270 nan 0.000 0.447 368 K N -0.217 120.205 120.400 0.035 0.000 2.404 368 K HA 0.142 4.460 4.320 -0.003 0.000 0.194 368 K C -0.073 176.548 176.600 0.035 0.000 1.023 368 K CA -0.128 56.178 56.287 0.033 0.000 1.094 368 K CB 0.400 32.911 32.500 0.018 0.000 0.841 368 K HN 0.172 nan 8.250 nan 0.000 0.523 369 I N 2.170 122.764 120.570 0.040 0.000 2.618 369 I HA -0.071 4.097 4.170 -0.003 0.000 0.284 369 I C 0.561 176.702 176.117 0.041 0.000 1.146 369 I CA 0.216 61.540 61.300 0.039 0.000 1.425 369 I CB 0.425 38.456 38.000 0.051 0.000 1.383 369 I HN 0.083 nan 8.210 nan 0.000 0.562 370 E N 6.630 126.845 120.200 0.025 0.000 1.941 370 E HA 0.071 4.420 4.350 -0.003 0.000 0.275 370 E C 1.016 177.599 176.600 -0.028 0.000 1.113 370 E CA -0.348 56.057 56.400 0.009 0.000 0.878 370 E CB 0.414 30.117 29.700 0.005 0.000 1.070 370 E HN 0.517 nan 8.360 nan 0.000 0.399 371 R N 2.908 123.382 120.500 -0.043 0.000 2.297 371 R HA 0.021 4.359 4.340 -0.003 0.000 0.197 371 R C 0.078 176.268 176.300 -0.182 0.000 0.943 371 R CA 0.002 56.067 56.100 -0.059 0.000 1.038 371 R CB -0.140 30.163 30.300 0.006 0.000 0.957 371 R HN 0.199 nan 8.270 nan 0.000 0.484 372 N N 2.781 121.262 118.700 -0.364 0.000 3.050 372 N HA 0.004 4.743 4.740 -0.003 0.000 0.289 372 N C -0.829 174.472 175.510 -0.349 0.000 1.209 372 N CA -0.258 52.406 53.050 -0.644 0.000 1.154 372 N CB 0.119 37.796 38.487 -1.349 0.000 1.444 372 N HN 0.496 nan 8.380 nan 0.000 0.529 373 R N -1.441 118.941 120.500 -0.196 0.000 2.774 373 R HA 0.237 4.575 4.340 -0.003 0.000 0.279 373 R C -1.364 174.925 176.300 -0.018 0.000 1.022 373 R CA -0.940 55.108 56.100 -0.087 0.000 0.855 373 R CB 0.434 30.698 30.300 -0.059 0.000 1.279 373 R HN -0.081 nan 8.270 nan 0.000 0.485 374 Q N 1.422 121.236 119.800 0.023 0.000 2.327 374 Q HA 0.327 4.666 4.340 -0.003 0.000 0.254 374 Q C -2.045 173.992 176.000 0.063 0.000 0.952 374 Q CA -1.733 54.109 55.803 0.066 0.000 0.884 374 Q CB 0.852 29.640 28.738 0.082 0.000 1.224 374 Q HN 0.411 nan 8.270 nan 0.000 0.422 375 P HA 0.149 nan 4.420 nan 0.000 0.272 375 P C -2.319 175.024 177.300 0.073 0.000 1.223 375 P CA -1.008 62.148 63.100 0.093 0.000 0.784 375 P CB -0.360 31.432 31.700 0.153 0.000 0.923 376 P HA 0.124 nan 4.420 nan 0.000 0.274 376 P C 0.217 177.528 177.300 0.018 0.000 1.246 376 P CA -0.049 63.072 63.100 0.036 0.000 0.795 376 P CB 0.678 32.398 31.700 0.033 0.000 1.006 377 D N -1.202 119.193 120.400 -0.007 0.000 2.312 377 D HA -0.024 4.614 4.640 -0.003 0.000 0.211 377 D C 0.847 177.121 176.300 -0.044 0.000 0.964 377 D CA 1.120 55.092 54.000 -0.047 0.000 0.877 377 D CB 0.152 40.927 40.800 -0.042 0.000 0.924 377 D HN 0.470 nan 8.370 nan 0.000 0.515 378 S N -1.680 114.018 115.700 -0.004 0.000 2.607 378 S HA 0.661 5.129 4.470 -0.003 0.000 0.273 378 S C 0.045 174.671 174.600 0.043 0.000 1.148 378 S CA -0.009 58.200 58.200 0.014 0.000 0.833 378 S CB 2.627 65.834 63.200 0.011 0.000 1.130 378 S HN 0.328 nan 8.310 nan 0.000 0.470 379 G N 1.498 110.337 108.800 0.065 0.000 2.592 379 G HA2 0.051 4.009 3.960 -0.003 0.000 0.684 379 G HA3 0.051 4.009 3.960 -0.003 0.000 0.684 379 G C -2.665 172.321 174.900 0.144 0.000 1.291 379 G CA -0.181 44.968 45.100 0.082 0.000 0.891 379 G HN 0.663 nan 8.290 nan 0.000 0.544 380 P HA -0.076 nan 4.420 nan 0.000 0.216 380 P C 2.175 179.651 177.300 0.293 0.000 1.153 380 P CA 2.065 65.339 63.100 0.290 0.000 0.848 380 P CB -0.011 31.720 31.700 0.052 0.000 0.787 381 M N -0.974 118.728 119.600 0.169 0.000 2.117 381 M HA -0.195 4.284 4.480 -0.003 0.000 0.262 381 M C 2.202 178.593 176.300 0.151 0.000 1.065 381 M CA 1.871 57.256 55.300 0.140 0.000 1.114 381 M CB -0.907 31.750 32.600 0.095 0.000 1.361 381 M HN 0.012 nan 8.290 nan 0.000 0.408 382 C N 1.235 120.630 119.300 0.158 0.000 2.436 382 C HA -0.180 4.278 4.460 -0.003 0.000 0.277 382 C C 2.224 177.347 174.990 0.222 0.000 1.241 382 C CA 1.790 60.930 59.018 0.203 0.000 1.721 382 C CB -1.223 26.587 27.740 0.117 0.000 2.043 382 C HN 0.626 nan 8.230 nan 0.000 0.472 383 D N 0.567 121.059 120.400 0.152 0.000 2.117 383 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 383 D C 2.138 178.380 176.300 -0.097 0.000 0.987 383 D CA 1.259 55.288 54.000 0.049 0.000 0.829 383 D CB -0.568 40.237 40.800 0.008 0.000 0.961 383 D HN 0.537 nan 8.370 nan 0.000 0.460 384 L N 0.217 121.390 121.223 -0.084 0.000 2.079 384 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 384 L C 2.352 179.148 176.870 -0.123 0.000 1.081 384 L CA 0.847 55.597 54.840 -0.150 0.000 0.752 384 L CB -0.222 41.836 42.059 -0.001 0.000 0.896 384 L HN 0.045 nan 8.230 nan 0.000 0.433 385 L N -3.387 117.800 121.223 -0.060 0.000 2.477 385 L HA -0.043 4.295 4.340 -0.003 0.000 0.220 385 L C 1.572 178.163 176.870 -0.465 0.000 1.106 385 L CA 0.480 55.205 54.840 -0.192 0.000 0.851 385 L CB -0.104 41.863 42.059 -0.152 0.000 0.994 385 L HN 0.311 nan 8.230 nan 0.000 0.462 386 W N -0.699 120.472 121.300 -0.214 0.000 2.835 386 W HA 0.138 4.796 4.660 -0.003 0.000 0.278 386 W C 1.529 178.074 176.519 0.042 0.000 1.075 386 W CA -0.157 57.112 57.345 -0.127 0.000 1.439 386 W CB 0.434 29.905 29.460 0.019 0.000 0.927 386 W HN -0.094 nan 8.180 nan 0.000 0.604 387 S N 0.810 116.627 115.700 0.194 0.000 2.614 387 S HA 0.358 4.826 4.470 -0.003 0.000 0.265 387 S C -0.342 174.460 174.600 0.335 0.000 1.303 387 S CA -0.279 58.085 58.200 0.274 0.000 1.000 387 S CB 1.372 64.702 63.200 0.216 0.000 0.935 387 S HN -0.041 nan 8.310 nan 0.000 0.551 388 D N 1.253 121.810 120.400 0.262 0.000 2.671 388 D HA 0.497 5.135 4.640 -0.003 0.000 0.232 388 D C -2.784 173.239 176.300 -0.462 0.000 1.114 388 D CA -1.343 52.669 54.000 0.019 0.000 0.858 388 D CB 2.080 42.861 40.800 -0.031 0.000 1.544 388 D HN 0.356 nan 8.370 nan 0.000 0.471 389 P HA 0.119 nan 4.420 nan 0.000 0.274 389 P C -1.005 176.017 177.300 -0.463 0.000 1.237 389 P CA -0.243 62.197 63.100 -1.100 0.000 0.793 389 P CB 1.084 32.215 31.700 -0.948 0.000 0.977 390 Q N 1.768 121.420 119.800 -0.248 0.000 2.451 390 Q HA 0.505 4.844 4.340 -0.003 0.000 0.281 390 Q C -2.403 173.617 176.000 0.033 0.000 1.099 390 Q CA -2.110 53.635 55.803 -0.095 0.000 0.806 390 Q CB 1.750 30.446 28.738 -0.071 0.000 1.419 390 Q HN 0.117 nan 8.270 nan 0.000 0.427 391 P HA -0.161 nan 4.420 nan 0.000 0.220 391 P C -0.086 177.219 177.300 0.008 0.000 1.152 391 P CA 1.162 64.281 63.100 0.033 0.000 0.812 391 P CB 0.216 31.912 31.700 -0.006 0.000 0.792 392 Q N 0.680 120.474 119.800 -0.010 0.000 2.259 392 Q HA 0.156 4.494 4.340 -0.003 0.000 0.246 392 Q C -0.263 175.722 176.000 -0.024 0.000 0.920 392 Q CA -0.481 55.312 55.803 -0.017 0.000 0.895 392 Q CB 0.475 29.205 28.738 -0.013 0.000 1.220 392 Q HN -0.015 nan 8.270 nan 0.000 0.439 393 N N 0.413 119.097 118.700 -0.026 0.000 2.441 393 N HA 0.393 5.132 4.740 -0.003 0.000 0.251 393 N C 0.475 175.985 175.510 -0.001 0.000 1.242 393 N CA 1.465 54.501 53.050 -0.024 0.000 0.898 393 N CB 0.641 39.118 38.487 -0.017 0.000 1.100 393 N HN 0.910 nan 8.380 nan 0.000 0.443 394 G N 0.640 109.449 108.800 0.016 0.000 2.352 394 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.324 394 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.324 394 G C -1.242 173.696 174.900 0.062 0.000 1.249 394 G CA -0.852 44.269 45.100 0.035 0.000 1.053 394 G HN 0.582 nan 8.290 nan 0.000 0.492 395 R N -0.549 119.990 120.500 0.064 0.000 2.744 395 R HA 0.744 5.082 4.340 -0.003 0.000 0.279 395 R C -0.853 175.481 176.300 0.056 0.000 0.977 395 R CA -0.637 55.514 56.100 0.084 0.000 0.906 395 R CB 2.194 32.556 30.300 0.102 0.000 1.197 395 R HN 0.593 nan 8.270 nan 0.000 0.463 396 S N 1.546 117.278 115.700 0.053 0.000 2.566 396 S HA 0.480 4.948 4.470 -0.003 0.000 0.298 396 S C 0.036 174.661 174.600 0.042 0.000 1.083 396 S CA -0.807 57.415 58.200 0.036 0.000 0.978 396 S CB 1.441 64.653 63.200 0.019 0.000 1.073 396 S HN 0.394 nan 8.310 nan 0.000 0.491 397 I N 2.251 122.839 120.570 0.031 0.000 2.752 397 I HA -0.002 4.166 4.170 -0.003 0.000 0.289 397 I C 0.953 177.086 176.117 0.027 0.000 1.197 397 I CA 0.292 61.608 61.300 0.027 0.000 1.432 397 I CB 0.543 38.553 38.000 0.016 0.000 1.359 397 I HN 0.529 nan 8.210 nan 0.000 0.571 398 S N 5.327 121.047 115.700 0.033 0.000 2.531 398 S HA 0.095 4.564 4.470 -0.003 0.000 0.279 398 S C 1.202 175.817 174.600 0.024 0.000 1.305 398 S CA -0.584 57.640 58.200 0.040 0.000 1.058 398 S CB 0.569 63.810 63.200 0.068 0.000 0.899 398 S HN 0.593 nan 8.310 nan 0.000 0.493 399 K N 3.740 124.153 120.400 0.021 0.000 2.211 399 K HA -0.118 4.200 4.320 -0.003 0.000 0.204 399 K C 1.943 178.559 176.600 0.026 0.000 1.047 399 K CA 1.276 57.572 56.287 0.015 0.000 0.935 399 K CB -0.102 32.401 32.500 0.005 0.000 0.728 399 K HN 0.580 nan 8.250 nan 0.000 0.452 400 R N -0.165 120.364 120.500 0.048 0.000 2.189 400 R HA -0.037 4.301 4.340 -0.003 0.000 0.223 400 R C 1.421 177.719 176.300 -0.004 0.000 1.092 400 R CA 0.836 56.977 56.100 0.068 0.000 0.989 400 R CB -0.098 30.305 30.300 0.173 0.000 0.876 400 R HN 0.490 nan 8.270 nan 0.000 0.457 401 G N 0.377 109.161 108.800 -0.027 0.000 2.175 401 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 401 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 401 G C -0.146 174.675 174.900 -0.131 0.000 0.982 401 G CA 0.078 45.138 45.100 -0.067 0.000 0.641 401 G HN 0.296 nan 8.290 nan 0.000 0.527 402 V N -0.747 119.068 119.914 -0.165 0.000 3.012 402 V HA 0.795 4.913 4.120 -0.003 0.000 0.307 402 V C 0.772 176.806 176.094 -0.100 0.000 1.166 402 V CA 1.188 63.339 62.300 -0.248 0.000 0.974 402 V CB 1.490 32.932 31.823 -0.634 0.000 1.040 402 V HN 2.144 nan 8.190 nan 0.000 0.428 403 S N 2.571 118.241 115.700 -0.050 0.000 3.251 403 S HA -0.196 4.272 4.470 -0.003 0.000 0.633 403 S C -0.004 174.642 174.600 0.077 0.000 2.788 403 S CA 1.092 59.325 58.200 0.054 0.000 3.086 403 S CB -1.268 62.019 63.200 0.146 0.000 0.327 403 S HN 2.673 nan 8.310 nan 0.000 1.718 404 C N 0.557 119.931 119.300 0.124 0.000 3.154 404 C HA 0.877 5.335 4.460 -0.003 0.000 0.312 404 C C -0.715 174.375 174.990 0.165 0.000 1.349 404 C CA -0.802 58.291 59.018 0.125 0.000 1.518 404 C CB 1.026 28.843 27.740 0.127 0.000 1.934 404 C HN 0.933 nan 8.230 nan 0.000 0.462 405 Q N 0.829 120.699 119.800 0.116 0.000 2.230 405 Q HA 0.659 4.998 4.340 -0.003 0.000 0.253 405 Q C -1.034 175.046 176.000 0.132 0.000 0.919 405 Q CA -0.089 55.755 55.803 0.068 0.000 0.908 405 Q CB 1.552 30.285 28.738 -0.008 0.000 1.245 405 Q HN 0.720 nan 8.270 nan 0.000 0.437 406 F N -1.097 118.888 119.950 0.058 0.000 2.507 406 F HA 0.800 5.325 4.527 -0.002 0.000 0.325 406 F C 0.242 176.107 175.800 0.108 0.000 1.116 406 F CA -1.127 56.912 58.000 0.066 0.000 0.930 406 F CB 0.805 39.834 39.000 0.050 0.000 1.146 406 F HN 0.515 nan 8.300 nan 0.000 0.447 407 G N 2.061 110.933 108.800 0.120 0.000 2.588 407 G HA2 0.475 4.433 3.960 -0.003 0.000 0.281 407 G HA3 0.475 4.433 3.960 -0.003 0.000 0.281 407 G C -2.135 172.555 174.900 -0.351 0.000 1.236 407 G CA -1.715 43.346 45.100 -0.066 0.000 0.969 407 G HN 0.491 nan 8.290 nan 0.000 0.504 408 P HA -0.038 nan 4.420 nan 0.000 0.221 408 P C 1.068 178.224 177.300 -0.241 0.000 1.150 408 P CA 1.266 63.862 63.100 -0.840 0.000 0.800 408 P CB 0.103 31.509 31.700 -0.490 0.000 0.787 409 D N 0.285 120.612 120.400 -0.121 0.000 2.123 409 D HA -0.130 4.509 4.640 -0.003 0.000 0.196 409 D C 1.868 178.193 176.300 0.041 0.000 0.992 409 D CA 0.956 54.945 54.000 -0.018 0.000 0.833 409 D CB -1.516 39.282 40.800 -0.003 0.000 0.954 409 D HN 0.037 nan 8.370 nan 0.000 0.455 410 V N 0.925 120.884 119.914 0.075 0.000 2.295 410 V HA -0.248 3.871 4.120 -0.003 0.000 0.246 410 V C 2.666 178.863 176.094 0.172 0.000 1.049 410 V CA 2.284 64.669 62.300 0.142 0.000 1.024 410 V CB -0.982 30.967 31.823 0.210 0.000 0.648 410 V HN 0.315 nan 8.190 nan 0.000 0.447 411 T N -0.376 114.306 114.554 0.214 0.000 2.708 411 T HA -0.253 4.096 4.350 -0.003 0.000 0.266 411 T C 1.939 176.780 174.700 0.234 0.000 1.037 411 T CA 1.889 64.150 62.100 0.268 0.000 1.146 411 T CB -0.234 68.898 68.868 0.440 0.000 0.865 411 T HN 0.469 nan 8.240 nan 0.000 0.435 412 K N 1.270 121.764 120.400 0.155 0.000 2.044 412 K HA -0.119 4.199 4.320 -0.003 0.000 0.210 412 K C 2.453 179.126 176.600 0.122 0.000 1.049 412 K CA 1.466 57.828 56.287 0.124 0.000 0.927 412 K CB -0.405 32.139 32.500 0.074 0.000 0.713 412 K HN 0.277 nan 8.250 nan 0.000 0.443 413 A N 0.393 123.287 122.820 0.123 0.000 1.902 413 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 413 A C 2.051 179.709 177.584 0.124 0.000 1.181 413 A CA 1.442 53.543 52.037 0.106 0.000 0.623 413 A CB -0.825 18.235 19.000 0.099 0.000 0.818 413 A HN 0.551 nan 8.150 nan 0.000 0.443 414 F N 0.503 120.485 119.950 0.052 0.000 2.146 414 F HA -0.095 4.430 4.527 -0.003 0.000 0.298 414 F C 1.871 177.703 175.800 0.052 0.000 1.096 414 F CA 1.643 59.677 58.000 0.056 0.000 1.275 414 F CB -0.180 38.863 39.000 0.072 0.000 1.008 414 F HN 0.132 nan 8.300 nan 0.000 0.480 415 L N -0.054 121.277 121.223 0.180 0.000 2.093 415 L HA -0.183 4.156 4.340 -0.003 0.000 0.208 415 L C 2.352 179.207 176.870 -0.026 0.000 1.085 415 L CA 1.487 56.376 54.840 0.082 0.000 0.755 415 L CB -0.734 41.428 42.059 0.172 0.000 0.904 415 L HN 0.188 nan 8.230 nan 0.000 0.435 416 E N 0.078 120.275 120.200 -0.006 0.000 2.015 416 E HA -0.279 4.070 4.350 -0.003 0.000 0.191 416 E C 2.071 178.627 176.600 -0.073 0.000 0.991 416 E CA 1.295 57.681 56.400 -0.023 0.000 0.802 416 E CB -0.047 29.656 29.700 0.004 0.000 0.759 416 E HN 0.415 nan 8.360 nan 0.000 0.447 417 E N 0.709 120.844 120.200 -0.108 0.000 2.130 417 E HA -0.208 4.141 4.350 -0.003 0.000 0.196 417 E C 1.261 177.747 176.600 -0.190 0.000 0.998 417 E CA 1.164 57.479 56.400 -0.141 0.000 0.806 417 E CB 0.096 29.702 29.700 -0.156 0.000 0.738 417 E HN 0.139 nan 8.360 nan 0.000 0.459 418 N N 0.541 119.072 118.700 -0.282 0.000 2.270 418 N HA -0.030 4.708 4.740 -0.003 0.000 0.198 418 N C -0.323 175.099 175.510 -0.146 0.000 1.117 418 N CA 0.242 53.133 53.050 -0.266 0.000 0.845 418 N CB 0.136 38.346 38.487 -0.460 0.000 0.980 418 N HN 0.301 nan 8.380 nan 0.000 0.486 419 N N 0.569 119.209 118.700 -0.100 0.000 2.735 419 N HA -0.180 4.558 4.740 -0.003 0.000 0.248 419 N C -1.072 174.417 175.510 -0.035 0.000 1.083 419 N CA 0.078 53.097 53.050 -0.052 0.000 0.703 419 N CB -0.952 37.508 38.487 -0.044 0.000 1.005 419 N HN 0.216 nan 8.380 nan 0.000 0.550 420 L N -0.299 120.905 121.223 -0.031 0.000 2.352 420 L HA 0.380 4.719 4.340 -0.003 0.000 0.269 420 L C 1.132 178.033 176.870 0.052 0.000 1.034 420 L CA -0.962 53.879 54.840 0.003 0.000 0.806 420 L CB 1.079 43.149 42.059 0.019 0.000 1.244 420 L HN -0.039 nan 8.230 nan 0.000 0.447 421 D N -0.530 119.911 120.400 0.069 0.000 2.269 421 D HA 0.063 4.702 4.640 -0.003 0.000 0.220 421 D C -0.562 175.922 176.300 0.306 0.000 0.962 421 D CA 1.331 55.433 54.000 0.170 0.000 0.884 421 D CB 0.529 41.459 40.800 0.217 0.000 1.023 421 D HN 0.445 nan 8.370 nan 0.000 0.484 422 Y N -0.905 119.445 120.300 0.084 0.000 2.750 422 Y HA 0.450 4.999 4.550 -0.002 0.000 0.335 422 Y C -1.336 174.630 175.900 0.110 0.000 1.252 422 Y CA -1.827 56.336 58.100 0.105 0.000 1.064 422 Y CB 0.515 39.029 38.460 0.090 0.000 1.321 422 Y HN -0.173 nan 8.280 nan 0.000 0.451 423 I N 0.487 121.202 120.570 0.241 0.000 2.648 423 I HA 0.810 4.978 4.170 -0.003 0.000 0.304 423 I C -1.266 174.970 176.117 0.199 0.000 1.009 423 I CA -1.215 60.146 61.300 0.102 0.000 1.114 423 I CB 2.262 40.317 38.000 0.091 0.000 1.293 423 I HN 0.624 nan 8.210 nan 0.000 0.449 424 I N 3.897 124.519 120.570 0.087 0.000 2.436 424 I HA 0.508 4.677 4.170 -0.003 0.000 0.289 424 I C -0.478 175.678 176.117 0.066 0.000 1.010 424 I CA -0.562 60.819 61.300 0.135 0.000 1.098 424 I CB 1.844 39.915 38.000 0.119 0.000 1.266 424 I HN 0.765 nan 8.210 nan 0.000 0.434 425 R N 3.647 124.187 120.500 0.066 0.000 2.885 425 R HA 0.837 5.175 4.340 -0.003 0.000 0.260 425 R C -0.917 175.383 176.300 0.000 0.000 1.107 425 R CA -0.709 55.391 56.100 -0.000 0.000 0.978 425 R CB 1.068 31.357 30.300 -0.019 0.000 1.227 425 R HN 0.402 nan 8.270 nan 0.000 0.473 426 S N -2.218 113.419 115.700 -0.104 0.000 4.228 426 S HA 0.263 4.732 4.470 -0.003 0.000 0.207 426 S C -0.448 174.100 174.600 -0.086 0.000 1.152 426 S CA 0.282 58.457 58.200 -0.042 0.000 1.645 426 S CB -0.228 62.979 63.200 0.011 0.000 1.307 426 S HN 0.993 nan 8.310 nan 0.000 0.761 427 H N 0.819 119.719 119.070 -0.284 0.000 3.882 427 H HA -0.130 4.424 4.556 -0.003 0.000 0.165 427 H C -0.460 174.794 175.328 -0.124 0.000 0.896 427 H CA 1.668 57.535 56.048 -0.302 0.000 1.243 427 H CB -0.931 28.485 29.762 -0.577 0.000 0.958 427 H HN 0.459 nan 8.280 nan 0.000 0.400 428 E N -0.275 119.815 120.200 -0.183 0.000 2.314 428 E HA 0.484 4.833 4.350 -0.003 0.000 0.272 428 E C -0.879 175.275 176.600 -0.744 0.000 0.884 428 E CA -0.498 55.658 56.400 -0.406 0.000 0.753 428 E CB 3.124 32.631 29.700 -0.321 0.000 1.213 428 E HN 0.103 nan 8.360 nan 0.000 0.432 429 V N 3.421 122.739 119.914 -0.994 0.000 2.508 429 V HA 0.188 4.306 4.120 -0.003 0.000 0.281 429 V C -0.941 174.738 176.094 -0.691 0.000 1.041 429 V CA 0.232 61.731 62.300 -1.334 0.000 1.016 429 V CB 0.342 31.547 31.823 -1.030 0.000 0.984 429 V HN 0.475 nan 8.190 nan 0.000 0.478 430 K N 5.624 125.686 120.400 -0.563 0.000 2.270 430 K HA 0.579 4.897 4.320 -0.003 0.000 0.255 430 K C 0.809 177.271 176.600 -0.231 0.000 0.936 430 K CA 0.044 56.138 56.287 -0.322 0.000 0.809 430 K CB 1.804 34.147 32.500 -0.261 0.000 1.131 430 K HN 0.713 nan 8.250 nan 0.000 0.427 431 A N 2.360 125.054 122.820 -0.211 0.000 1.908 431 A HA -0.164 4.155 4.320 -0.003 0.000 0.218 431 A C 1.141 178.642 177.584 -0.139 0.000 1.181 431 A CA 1.554 53.498 52.037 -0.154 0.000 0.627 431 A CB -0.094 18.819 19.000 -0.144 0.000 0.818 431 A HN 0.654 nan 8.150 nan 0.000 0.445 432 E N -1.483 118.596 120.200 -0.201 0.000 2.463 432 E HA 0.242 4.590 4.350 -0.003 0.000 0.193 432 E C 1.216 177.770 176.600 -0.076 0.000 1.041 432 E CA 0.608 56.901 56.400 -0.179 0.000 0.879 432 E CB -0.056 29.441 29.700 -0.339 0.000 0.997 432 E HN 0.787 nan 8.360 nan 0.000 0.478 433 G N 1.450 110.216 108.800 -0.057 0.000 2.179 433 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.260 433 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.260 433 G C 0.042 175.053 174.900 0.185 0.000 0.977 433 G CA 1.011 46.162 45.100 0.086 0.000 0.641 433 G HN 0.372 nan 8.290 nan 0.000 0.533 434 Y N -1.827 118.387 120.300 -0.144 0.000 2.689 434 Y HA 0.820 5.369 4.550 -0.002 0.000 0.333 434 Y C -0.877 174.866 175.900 -0.261 0.000 1.208 434 Y CA -1.229 56.752 58.100 -0.199 0.000 1.055 434 Y CB 0.834 39.052 38.460 -0.404 0.000 1.304 434 Y HN 0.370 nan 8.280 nan 0.000 0.455 435 E N 0.977 121.056 120.200 -0.201 0.000 2.372 435 E HA 0.692 5.040 4.350 -0.003 0.000 0.279 435 E C -2.303 174.246 176.600 -0.085 0.000 0.946 435 E CA -1.041 55.198 56.400 -0.269 0.000 0.769 435 E CB 2.768 32.326 29.700 -0.237 0.000 1.230 435 E HN 0.678 nan 8.360 nan 0.000 0.442 436 V N 2.653 122.515 119.914 -0.087 0.000 2.349 436 V HA 0.735 4.853 4.120 -0.003 0.000 0.284 436 V C -0.044 176.023 176.094 -0.045 0.000 1.014 436 V CA -0.312 61.985 62.300 -0.005 0.000 0.826 436 V CB 0.640 32.495 31.823 0.053 0.000 1.009 436 V HN 0.767 nan 8.190 nan 0.000 0.431 437 A N 2.518 125.297 122.820 -0.068 0.000 2.282 437 A HA 0.782 5.100 4.320 -0.003 0.000 0.324 437 A C 0.450 178.045 177.584 0.019 0.000 1.119 437 A CA -0.596 51.376 52.037 -0.108 0.000 0.880 437 A CB 0.286 19.088 19.000 -0.329 0.000 1.294 437 A HN 1.099 nan 8.150 nan 0.000 0.493 438 H N -0.942 118.126 119.070 -0.003 0.000 2.741 438 H HA -0.204 4.350 4.556 -0.003 0.000 0.305 438 H C 1.257 176.607 175.328 0.036 0.000 1.169 438 H CA 0.853 56.917 56.048 0.027 0.000 1.144 438 H CB -1.464 28.338 29.762 0.068 0.000 1.397 438 H HN 2.105 nan 8.280 nan 0.000 0.409 439 G N -1.187 107.688 108.800 0.124 0.000 2.168 439 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.257 439 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.257 439 G C 1.137 176.074 174.900 0.062 0.000 0.997 439 G CA 1.208 46.352 45.100 0.073 0.000 0.708 439 G HN 1.662 nan 8.290 nan 0.000 0.520 440 G N -1.808 107.031 108.800 0.064 0.000 2.231 440 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.206 440 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.206 440 G C 1.108 176.043 174.900 0.057 0.000 0.996 440 G CA 0.835 45.952 45.100 0.028 0.000 0.645 440 G HN 0.705 nan 8.290 nan 0.000 0.498 441 R N -0.405 120.184 120.500 0.148 0.000 2.246 441 R HA 0.240 4.578 4.340 -0.003 0.000 0.199 441 R C 0.628 177.088 176.300 0.267 0.000 0.984 441 R CA 0.908 57.146 56.100 0.229 0.000 1.015 441 R CB -0.084 30.368 30.300 0.252 0.000 0.930 441 R HN 0.537 nan 8.270 nan 0.000 0.475 442 C N 1.842 121.249 119.300 0.179 0.000 2.534 442 C HA 0.460 4.919 4.460 -0.003 0.000 0.309 442 C C -0.240 174.790 174.990 0.065 0.000 1.072 442 C CA -0.651 58.438 59.018 0.118 0.000 1.441 442 C CB -0.048 27.658 27.740 -0.057 0.000 1.906 442 C HN -0.005 nan 8.230 nan 0.000 0.429 443 V N 6.054 126.068 119.914 0.167 0.000 2.465 443 V HA 0.445 4.564 4.120 -0.003 0.000 0.279 443 V C 0.654 176.840 176.094 0.153 0.000 1.045 443 V CA 0.143 62.558 62.300 0.191 0.000 0.938 443 V CB 1.816 33.830 31.823 0.319 0.000 0.986 443 V HN 0.867 nan 8.190 nan 0.000 0.467 444 T N 4.622 119.244 114.554 0.114 0.000 2.794 444 T HA 0.519 4.868 4.350 -0.003 0.000 0.280 444 T C -0.525 174.291 174.700 0.193 0.000 0.987 444 T CA -0.268 61.889 62.100 0.095 0.000 0.993 444 T CB 1.627 70.491 68.868 -0.007 0.000 0.939 444 T HN 0.495 nan 8.240 nan 0.000 0.449 445 V N 4.984 125.027 119.914 0.215 0.000 2.540 445 V HA 0.814 4.932 4.120 -0.003 0.000 0.302 445 V C -1.744 174.518 176.094 0.279 0.000 1.035 445 V CA -0.944 61.519 62.300 0.272 0.000 0.873 445 V CB 1.406 33.391 31.823 0.270 0.000 0.992 445 V HN 0.831 nan 8.190 nan 0.000 0.428 446 F N 4.464 124.474 119.950 0.100 0.000 2.557 446 F HA 0.589 5.115 4.527 -0.002 0.000 0.316 446 F C 0.435 176.295 175.800 0.099 0.000 1.141 446 F CA -0.074 57.965 58.000 0.064 0.000 0.922 446 F CB 2.613 41.606 39.000 -0.012 0.000 1.194 446 F HN 0.396 nan 8.300 nan 0.000 0.443 447 S N 4.298 119.805 115.700 -0.322 0.000 2.651 447 S HA 0.478 4.946 4.470 -0.003 0.000 0.246 447 S C -0.038 174.538 174.600 -0.040 0.000 1.039 447 S CA 0.034 58.242 58.200 0.014 0.000 1.013 447 S CB 0.380 63.723 63.200 0.239 0.000 0.861 447 S HN 0.673 nan 8.310 nan 0.000 0.485 448 A N 3.551 126.151 122.820 -0.367 0.000 2.508 448 A HA 0.625 4.943 4.320 -0.003 0.000 0.336 448 A C -2.896 174.778 177.584 0.150 0.000 1.360 448 A CA -1.800 50.198 52.037 -0.066 0.000 0.841 448 A CB 0.424 19.394 19.000 -0.049 0.000 1.136 448 A HN 0.107 nan 8.150 nan 0.000 0.489 449 P HA 0.071 nan 4.420 nan 0.000 0.272 449 P C 0.140 177.533 177.300 0.155 0.000 1.223 449 P CA 0.011 63.139 63.100 0.048 0.000 0.784 449 P CB 0.380 32.036 31.700 -0.073 0.000 0.923 450 N N 0.554 119.335 118.700 0.136 0.000 2.699 450 N HA -0.279 4.460 4.740 -0.003 0.000 0.256 450 N C -0.854 174.768 175.510 0.187 0.000 0.993 450 N CA 0.407 53.541 53.050 0.139 0.000 0.759 450 N CB -1.999 36.552 38.487 0.107 0.000 0.906 450 N HN 0.436 nan 8.380 nan 0.000 0.541 451 Y N 0.912 121.289 120.300 0.129 0.000 2.895 451 Y HA -0.015 4.534 4.550 -0.003 0.000 0.334 451 Y C 1.491 177.443 175.900 0.087 0.000 1.261 451 Y CA 0.766 58.957 58.100 0.151 0.000 1.560 451 Y CB 0.064 38.654 38.460 0.216 0.000 1.253 451 Y HN 0.465 nan 8.280 nan 0.000 0.582 452 C N 5.930 124.854 119.300 -0.628 0.000 4.185 452 C HA -0.271 4.188 4.460 -0.003 0.000 0.297 452 C C 0.608 175.502 174.990 -0.160 0.000 1.463 452 C CA 0.856 59.575 59.018 -0.497 0.000 2.032 452 C CB -2.698 24.613 27.740 -0.715 0.000 1.282 452 C HN 1.055 nan 8.230 nan 0.000 0.770 453 D N -1.815 118.571 120.400 -0.023 0.000 2.983 453 D HA -0.222 4.416 4.640 -0.003 0.000 0.225 453 D C 0.819 177.134 176.300 0.025 0.000 1.174 453 D CA 1.861 55.894 54.000 0.054 0.000 0.831 453 D CB -0.822 40.032 40.800 0.091 0.000 1.104 453 D HN 0.860 nan 8.370 nan 0.000 0.421 454 Q N -2.024 117.785 119.800 0.016 0.000 2.546 454 Q HA 0.219 4.557 4.340 -0.003 0.000 0.226 454 Q C 1.981 178.006 176.000 0.042 0.000 0.769 454 Q CA -0.361 55.453 55.803 0.019 0.000 0.954 454 Q CB 0.076 28.814 28.738 0.001 0.000 1.319 454 Q HN 0.062 nan 8.270 nan 0.000 0.534 455 M N -0.045 119.604 119.600 0.082 0.000 2.213 455 M HA 0.006 4.485 4.480 -0.003 0.000 0.263 455 M C 1.332 177.660 176.300 0.048 0.000 1.062 455 M CA 1.911 57.263 55.300 0.085 0.000 1.105 455 M CB -0.928 31.767 32.600 0.159 0.000 1.385 455 M HN 0.555 nan 8.290 nan 0.000 0.417 456 G N 2.252 111.086 108.800 0.055 0.000 2.155 456 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.257 456 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.257 456 G C 0.132 175.044 174.900 0.020 0.000 0.983 456 G CA 0.548 45.667 45.100 0.032 0.000 0.676 456 G HN 0.668 nan 8.290 nan 0.000 0.528 457 N N 0.221 118.941 118.700 0.034 0.000 2.503 457 N HA 0.321 5.059 4.740 -0.003 0.000 0.267 457 N C 0.274 175.786 175.510 0.003 0.000 1.214 457 N CA -0.069 52.985 53.050 0.007 0.000 0.959 457 N CB 1.076 39.568 38.487 0.008 0.000 1.142 457 N HN 0.415 nan 8.380 nan 0.000 0.455 458 K N 0.330 120.710 120.400 -0.034 0.000 2.120 458 K HA 0.510 4.828 4.320 -0.003 0.000 0.245 458 K C -0.161 176.372 176.600 -0.112 0.000 1.024 458 K CA -0.643 55.596 56.287 -0.080 0.000 0.906 458 K CB 0.665 33.127 32.500 -0.063 0.000 1.051 458 K HN 0.752 nan 8.250 nan 0.000 0.491 459 A N 0.446 123.060 122.820 -0.343 0.000 2.387 459 A HA 0.708 5.026 4.320 -0.003 0.000 0.303 459 A C -0.870 176.486 177.584 -0.380 0.000 1.145 459 A CA -0.557 51.227 52.037 -0.422 0.000 0.801 459 A CB 1.532 20.006 19.000 -0.877 0.000 1.342 459 A HN 0.703 nan 8.150 nan 0.000 0.440 460 S N -1.202 114.486 115.700 -0.020 0.000 2.638 460 S HA 0.842 5.311 4.470 -0.003 0.000 0.274 460 S C -1.049 173.801 174.600 0.416 0.000 1.157 460 S CA -0.505 57.810 58.200 0.193 0.000 0.826 460 S CB 1.048 64.332 63.200 0.141 0.000 1.139 460 S HN 1.698 nan 8.310 nan 0.000 0.474 461 Y N -0.826 119.702 120.300 0.380 0.000 2.634 461 Y HA 0.877 5.425 4.550 -0.002 0.000 0.340 461 Y C -1.016 174.978 175.900 0.158 0.000 1.058 461 Y CA -1.641 56.596 58.100 0.229 0.000 1.081 461 Y CB 0.777 39.329 38.460 0.154 0.000 1.295 461 Y HN 0.706 nan 8.280 nan 0.000 0.487 462 I N 1.832 122.572 120.570 0.284 0.000 2.474 462 I HA 0.323 4.492 4.170 -0.003 0.000 0.294 462 I C -0.618 175.664 176.117 0.275 0.000 1.005 462 I CA -0.691 60.650 61.300 0.068 0.000 1.113 462 I CB 1.571 39.533 38.000 -0.063 0.000 1.289 462 I HN 0.699 nan 8.210 nan 0.000 0.436 463 H N 6.084 125.189 119.070 0.060 0.000 2.458 463 H HA 0.617 5.172 4.556 -0.003 0.000 0.330 463 H C -0.907 174.399 175.328 -0.037 0.000 1.111 463 H CA -0.831 55.246 56.048 0.049 0.000 1.245 463 H CB 1.706 31.566 29.762 0.163 0.000 1.456 463 H HN 0.272 nan 8.280 nan 0.000 0.488 464 L N 2.852 124.102 121.223 0.045 0.000 2.354 464 L HA 0.412 4.751 4.340 -0.003 0.000 0.264 464 L C -0.572 176.287 176.870 -0.018 0.000 1.008 464 L CA -0.911 53.935 54.840 0.010 0.000 0.819 464 L CB 2.100 44.157 42.059 -0.003 0.000 1.339 464 L HN 0.624 nan 8.230 nan 0.000 0.420 465 Q N 0.321 120.117 119.800 -0.005 0.000 2.416 465 Q HA 0.362 4.700 4.340 -0.003 0.000 0.281 465 Q C 0.383 176.379 176.000 -0.006 0.000 1.067 465 Q CA -0.530 55.264 55.803 -0.015 0.000 0.809 465 Q CB 2.069 30.801 28.738 -0.010 0.000 1.418 465 Q HN 0.695 nan 8.270 nan 0.000 0.411 466 G N 1.365 110.160 108.800 -0.009 0.000 2.475 466 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.220 466 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.220 466 G C 1.268 176.169 174.900 0.002 0.000 1.125 466 G CA 1.466 46.564 45.100 -0.004 0.000 0.755 466 G HN 0.742 nan 8.290 nan 0.000 0.565 467 S N -1.502 114.200 115.700 0.003 0.000 2.501 467 S HA 0.143 4.611 4.470 -0.003 0.000 0.220 467 S C 0.362 174.969 174.600 0.011 0.000 0.997 467 S CA 0.668 58.872 58.200 0.007 0.000 0.919 467 S CB 0.420 63.623 63.200 0.005 0.000 0.778 467 S HN 0.234 nan 8.310 nan 0.000 0.523 468 D N -0.039 120.369 120.400 0.013 0.000 2.591 468 D HA 0.266 4.904 4.640 -0.003 0.000 0.222 468 D C -0.209 176.108 176.300 0.028 0.000 1.360 468 D CA -0.351 53.660 54.000 0.019 0.000 0.967 468 D CB 0.767 41.574 40.800 0.013 0.000 1.456 468 D HN 0.137 nan 8.370 nan 0.000 0.588 469 L N 2.570 123.824 121.223 0.052 0.000 2.628 469 L HA 0.313 4.651 4.340 -0.003 0.000 0.229 469 L C 1.110 178.073 176.870 0.155 0.000 1.137 469 L CA -0.077 54.814 54.840 0.085 0.000 0.909 469 L CB -0.005 42.104 42.059 0.083 0.000 1.137 469 L HN 0.061 nan 8.230 nan 0.000 0.470 470 R N 1.650 122.194 120.500 0.074 0.000 2.539 470 R HA 0.207 4.546 4.340 -0.003 0.000 0.275 470 R C -2.203 174.052 176.300 -0.075 0.000 1.077 470 R CA -1.673 54.423 56.100 -0.006 0.000 1.097 470 R CB 0.016 30.283 30.300 -0.054 0.000 1.018 470 R HN -0.130 nan 8.270 nan 0.000 0.483 471 P HA 0.025 nan 4.420 nan 0.000 0.276 471 P C -1.255 175.676 177.300 -0.614 0.000 1.243 471 P CA -0.086 62.766 63.100 -0.414 0.000 0.768 471 P CB 0.828 32.172 31.700 -0.594 0.000 0.856 472 Q N 2.480 121.957 119.800 -0.539 0.000 2.307 472 Q HA 0.460 4.799 4.340 -0.003 0.000 0.262 472 Q C -0.764 174.731 176.000 -0.841 0.000 0.961 472 Q CA -0.463 55.007 55.803 -0.555 0.000 0.882 472 Q CB 1.093 29.662 28.738 -0.282 0.000 1.264 472 Q HN 0.380 nan 8.270 nan 0.000 0.446 473 F N 1.306 120.882 119.950 -0.624 0.000 2.404 473 F HA 0.330 4.856 4.527 -0.002 0.000 0.339 473 F C 0.044 175.308 175.800 -0.893 0.000 1.105 473 F CA -0.546 57.035 58.000 -0.698 0.000 1.087 473 F CB 1.009 39.478 39.000 -0.884 0.000 1.143 473 F HN 0.491 nan 8.300 nan 0.000 0.491 474 H N 1.174 120.052 119.070 -0.320 0.000 2.800 474 H HA 0.314 4.868 4.556 -0.003 0.000 0.322 474 H C -0.781 174.341 175.328 -0.343 0.000 0.979 474 H CA -0.792 54.985 56.048 -0.451 0.000 1.277 474 H CB 1.009 30.276 29.762 -0.825 0.000 1.484 474 H HN 0.566 nan 8.280 nan 0.000 0.512 475 Q N 2.618 122.398 119.800 -0.034 0.000 2.306 475 Q HA 0.441 4.779 4.340 -0.003 0.000 0.241 475 Q C -0.766 175.360 176.000 0.209 0.000 0.948 475 Q CA -0.564 55.273 55.803 0.056 0.000 0.886 475 Q CB 1.478 30.242 28.738 0.043 0.000 1.227 475 Q HN 0.568 nan 8.270 nan 0.000 0.457 476 F N -2.514 117.454 119.950 0.030 0.000 2.713 476 F HA 0.694 5.219 4.527 -0.002 0.000 0.311 476 F C -0.937 174.914 175.800 0.085 0.000 1.141 476 F CA -1.061 56.980 58.000 0.069 0.000 0.939 476 F CB 1.044 40.112 39.000 0.113 0.000 1.325 476 F HN 0.493 nan 8.300 nan 0.000 0.453 477 T N -0.491 114.168 114.554 0.175 0.000 2.926 477 T HA 0.868 5.216 4.350 -0.003 0.000 0.289 477 T C -0.248 174.553 174.700 0.168 0.000 1.054 477 T CA -0.562 61.580 62.100 0.071 0.000 1.015 477 T CB 1.375 70.283 68.868 0.068 0.000 1.167 477 T HN 1.294 nan 8.240 nan 0.000 0.526 478 A N 0.902 123.795 122.820 0.122 0.000 2.445 478 A HA 0.608 4.927 4.320 -0.003 0.000 0.242 478 A C 0.672 178.347 177.584 0.152 0.000 1.075 478 A CA -0.305 51.831 52.037 0.164 0.000 0.777 478 A CB -0.402 18.684 19.000 0.143 0.000 1.013 478 A HN 1.612 nan 8.150 nan 0.000 0.493 479 V N -0.317 119.699 119.914 0.170 0.000 3.096 479 V HA 0.774 4.892 4.120 -0.003 0.000 0.319 479 V C -2.668 173.474 176.094 0.080 0.000 1.103 479 V CA -2.322 60.051 62.300 0.121 0.000 1.016 479 V CB 0.711 32.612 31.823 0.130 0.000 1.090 479 V HN 0.738 nan 8.190 nan 0.000 0.449 480 P HA 0.460 nan 4.420 nan 0.000 0.272 480 P C -1.246 175.955 177.300 -0.164 0.000 1.223 480 P CA 0.395 63.426 63.100 -0.115 0.000 0.784 480 P CB 0.132 31.770 31.700 -0.102 0.000 0.923 481 H N -1.374 117.556 119.070 -0.234 0.000 2.985 481 H HA 0.694 5.248 4.556 -0.003 0.000 0.360 481 H C -2.791 172.325 175.328 -0.353 0.000 1.221 481 H CA -2.645 53.051 56.048 -0.587 0.000 1.121 481 H CB -0.699 28.790 29.762 -0.455 0.000 1.854 481 H HN 0.127 nan 8.280 nan 0.000 0.551 482 P HA 0.026 nan 4.420 nan 0.000 0.268 482 P C -0.272 177.178 177.300 0.249 0.000 1.208 482 P CA -0.204 62.912 63.100 0.027 0.000 0.777 482 P CB 0.437 32.194 31.700 0.095 0.000 0.875 483 N N 2.212 120.980 118.700 0.114 0.000 2.744 483 N HA 0.100 4.839 4.740 -0.003 0.000 0.290 483 N C -1.274 174.304 175.510 0.112 0.000 1.206 483 N CA 0.156 53.268 53.050 0.103 0.000 1.119 483 N CB -0.675 37.828 38.487 0.026 0.000 1.449 483 N HN 0.005 nan 8.380 nan 0.000 0.514 484 V N 2.832 122.847 119.914 0.169 0.000 2.540 484 V HA 0.334 4.452 4.120 -0.003 0.000 0.302 484 V C 0.208 176.260 176.094 -0.070 0.000 1.035 484 V CA -1.070 61.219 62.300 -0.018 0.000 0.873 484 V CB 1.731 33.465 31.823 -0.148 0.000 0.992 484 V HN 0.346 nan 8.190 nan 0.000 0.428 485 K N 4.356 124.684 120.400 -0.120 0.000 2.185 485 K HA 0.410 4.729 4.320 -0.003 0.000 0.271 485 K C -2.612 173.884 176.600 -0.174 0.000 1.013 485 K CA -1.600 54.627 56.287 -0.100 0.000 0.943 485 K CB 0.629 33.077 32.500 -0.087 0.000 0.998 485 K HN 0.358 nan 8.250 nan 0.000 0.468 486 P HA -0.061 nan 4.420 nan 0.000 0.265 486 P C -0.043 177.177 177.300 -0.133 0.000 1.187 486 P CA 0.252 63.255 63.100 -0.160 0.000 0.766 486 P CB 0.335 31.939 31.700 -0.159 0.000 0.820 487 M N 1.372 120.908 119.600 -0.106 0.000 2.939 487 M HA -0.288 4.191 4.480 -0.003 0.000 0.202 487 M C 1.019 177.254 176.300 -0.108 0.000 0.592 487 M CA 1.087 56.357 55.300 -0.049 0.000 0.749 487 M CB -1.762 30.826 32.600 -0.019 0.000 2.692 487 M HN 0.425 nan 8.290 nan 0.000 0.382 488 A N -0.849 121.826 122.820 -0.241 0.000 1.940 488 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 488 A C 1.297 178.666 177.584 -0.357 0.000 1.176 488 A CA 2.054 53.867 52.037 -0.374 0.000 0.631 488 A CB -0.618 18.014 19.000 -0.614 0.000 0.814 488 A HN 0.747 nan 8.150 nan 0.000 0.446 489 Y N -0.419 119.850 120.300 -0.053 0.000 2.461 489 Y HA 0.525 5.073 4.550 -0.003 0.000 0.277 489 Y C 1.509 177.389 175.900 -0.034 0.000 1.182 489 Y CA -0.573 57.500 58.100 -0.044 0.000 1.276 489 Y CB -0.799 37.633 38.460 -0.047 0.000 1.087 489 Y HN 0.351 nan 8.280 nan 0.000 0.519 490 A N 0.000 122.862 122.820 0.070 0.000 2.254 490 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 490 A CA 0.000 52.059 52.037 0.037 0.000 0.836 490 A CB 0.000 19.010 19.000 0.016 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486