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 1zaf_1_A DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSAMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNAHVL 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.794 176.870 -0.127 0.000 1.165 263 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 263 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 264 S N 4.007 119.608 115.700 -0.164 0.000 2.584 264 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 264 S C -1.878 172.502 174.600 -0.367 0.000 1.346 264 S CA -0.398 57.654 58.200 -0.247 0.000 1.018 264 S CB 0.808 63.852 63.200 -0.260 0.000 0.899 264 S HN 0.619 nan 8.310 nan 0.000 0.542 265 P HA -0.185 nan 4.420 nan 0.000 0.216 265 P C 1.472 178.267 177.300 -0.841 0.000 1.154 265 P CA 1.658 64.397 63.100 -0.601 0.000 0.865 265 P CB 0.012 31.276 31.700 -0.727 0.000 0.789 266 E N -0.162 119.260 120.200 -1.297 0.000 2.058 266 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 266 E C 1.969 178.317 176.600 -0.420 0.000 0.997 266 E CA 1.267 57.019 56.400 -1.080 0.000 0.801 266 E CB -0.311 28.932 29.700 -0.762 0.000 0.746 266 E HN 0.307 nan 8.360 nan 0.000 0.450 267 Q N -0.172 119.438 119.800 -0.315 0.000 2.311 267 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 267 Q C 2.242 178.152 176.000 -0.150 0.000 0.954 267 Q CA 0.508 56.206 55.803 -0.175 0.000 0.885 267 Q CB 0.038 28.695 28.738 -0.135 0.000 0.963 267 Q HN 0.295 nan 8.270 nan 0.000 0.471 268 L N 0.078 121.189 121.223 -0.187 0.000 2.093 268 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 268 L C 1.986 178.787 176.870 -0.116 0.000 1.085 268 L CA 1.343 56.099 54.840 -0.140 0.000 0.755 268 L CB -0.392 41.578 42.059 -0.148 0.000 0.904 268 L HN -0.081 nan 8.230 nan 0.000 0.435 269 V N -0.587 119.251 119.914 -0.127 0.000 2.427 269 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 269 V C 2.539 178.600 176.094 -0.054 0.000 1.051 269 V CA 1.295 63.557 62.300 -0.064 0.000 1.048 269 V CB -0.547 31.291 31.823 0.025 0.000 0.666 269 V HN 0.347 nan 8.190 nan 0.000 0.456 270 L N -0.109 121.080 121.223 -0.056 0.000 2.083 270 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 270 L C 2.660 179.510 176.870 -0.033 0.000 1.083 270 L CA 2.368 57.189 54.840 -0.031 0.000 0.752 270 L CB -1.326 40.715 42.059 -0.031 0.000 0.899 270 L HN 0.365 nan 8.230 nan 0.000 0.433 271 T N -1.318 113.205 114.554 -0.051 0.000 2.915 271 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 271 T C 1.915 176.589 174.700 -0.044 0.000 1.071 271 T CA 0.928 63.000 62.100 -0.046 0.000 1.132 271 T CB -0.043 68.790 68.868 -0.060 0.000 0.878 271 T HN 0.193 nan 8.240 nan 0.000 0.479 272 L N 0.282 121.474 121.223 -0.053 0.000 2.072 272 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 272 L C 2.453 179.313 176.870 -0.016 0.000 1.079 272 L CA 0.725 55.542 54.840 -0.039 0.000 0.752 272 L CB -0.556 41.462 42.059 -0.068 0.000 0.906 272 L HN 0.296 nan 8.230 nan 0.000 0.436 273 L N -0.001 121.198 121.223 -0.041 0.000 2.042 273 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 273 L C 2.451 179.338 176.870 0.029 0.000 1.076 273 L CA 1.810 56.637 54.840 -0.020 0.000 0.749 273 L CB -0.533 41.525 42.059 -0.003 0.000 0.893 273 L HN 0.163 nan 8.230 nan 0.000 0.432 274 E N -0.126 120.087 120.200 0.022 0.000 2.347 274 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 274 E C 2.067 178.695 176.600 0.047 0.000 1.008 274 E CA 0.975 57.394 56.400 0.031 0.000 0.852 274 E CB -0.235 29.474 29.700 0.015 0.000 0.783 274 E HN 0.662 nan 8.360 nan 0.000 0.505 275 A N 0.836 123.694 122.820 0.064 0.000 2.132 275 A HA -0.028 4.292 4.320 -0.000 0.000 0.213 275 A C 0.922 178.657 177.584 0.251 0.000 1.154 275 A CA -0.065 52.046 52.037 0.124 0.000 0.753 275 A CB 0.055 19.088 19.000 0.056 0.000 0.826 275 A HN -0.054 nan 8.150 nan 0.000 0.469 276 E N 1.690 121.986 120.200 0.161 0.000 2.708 276 E HA 0.013 4.363 4.350 -0.000 0.000 0.260 276 E C -2.141 174.473 176.600 0.023 0.000 0.937 276 E CA -0.676 55.766 56.400 0.070 0.000 0.953 276 E CB 0.268 29.990 29.700 0.038 0.000 0.915 276 E HN 0.392 nan 8.360 nan 0.000 0.487 277 P HA 0.234 nan 4.420 nan 0.000 0.276 277 P C -2.359 174.800 177.300 -0.234 0.000 1.244 277 P CA -1.223 61.821 63.100 -0.094 0.000 0.801 277 P CB 0.024 31.672 31.700 -0.086 0.000 1.006 278 P HA 0.146 nan 4.420 nan 0.000 0.274 278 P C -0.468 176.617 177.300 -0.358 0.000 1.246 278 P CA -0.061 62.853 63.100 -0.310 0.000 0.795 278 P CB 0.227 31.790 31.700 -0.228 0.000 1.006 279 H N -1.163 117.850 119.070 -0.097 0.000 2.764 279 H HA 0.286 4.842 4.556 0.000 0.000 0.341 279 H C 0.041 175.325 175.328 -0.073 0.000 1.072 279 H CA -0.137 55.873 56.048 -0.063 0.000 1.444 279 H CB 0.193 29.938 29.762 -0.028 0.000 1.458 279 H HN 0.015 nan 8.280 nan 0.000 0.572 280 V N 4.665 124.613 119.914 0.057 0.000 2.555 280 V HA 0.286 4.406 4.120 -0.000 0.000 0.302 280 V C -0.379 175.763 176.094 0.080 0.000 1.038 280 V CA -0.752 61.584 62.300 0.060 0.000 0.887 280 V CB 1.461 33.331 31.823 0.078 0.000 0.991 280 V HN 0.413 nan 8.190 nan 0.000 0.434 281 L N 4.546 125.814 121.223 0.076 0.000 2.319 281 L HA 0.599 4.939 4.340 -0.000 0.000 0.267 281 L C 0.475 177.386 176.870 0.068 0.000 1.011 281 L CA -0.205 54.676 54.840 0.067 0.000 0.818 281 L CB 1.699 43.789 42.059 0.052 0.000 1.316 281 L HN 0.737 nan 8.230 nan 0.000 0.432 282 I N -2.628 117.982 120.570 0.067 0.000 3.941 282 I HA 0.391 4.561 4.170 -0.000 0.000 0.335 282 I C 0.071 176.221 176.117 0.055 0.000 1.402 282 I CA -0.337 61.002 61.300 0.065 0.000 1.112 282 I CB 0.222 38.269 38.000 0.077 0.000 1.043 282 I HN 0.496 nan 8.210 nan 0.000 0.395 283 S N 2.483 118.210 115.700 0.045 0.000 3.368 283 S HA -0.168 4.302 4.470 -0.000 0.000 0.470 283 S C 0.133 174.744 174.600 0.018 0.000 0.774 283 S CA 0.925 59.144 58.200 0.031 0.000 1.368 283 S CB -0.938 62.281 63.200 0.032 0.000 0.978 283 S HN 0.907 nan 8.310 nan 0.000 0.717 284 R N 1.415 121.922 120.500 0.011 0.000 1.558 284 R HA -0.121 4.219 4.340 -0.000 0.000 0.397 284 R C -2.364 173.916 176.300 -0.034 0.000 1.289 284 R CA 0.904 56.997 56.100 -0.013 0.000 1.129 284 R CB -0.567 29.719 30.300 -0.024 0.000 3.317 284 R HN 0.372 nan 8.270 nan 0.000 0.487 285 P HA 0.032 nan 4.420 nan 0.000 0.255 285 P C -0.061 176.989 177.300 -0.417 0.000 1.427 285 P CA -0.017 62.990 63.100 -0.156 0.000 0.863 285 P CB 0.436 32.142 31.700 0.011 0.000 1.444 286 S N 0.995 116.553 115.700 -0.236 0.000 2.516 286 S HA 0.171 4.641 4.470 -0.000 0.000 0.276 286 S C 0.450 174.870 174.600 -0.301 0.000 1.339 286 S CA 0.762 58.830 58.200 -0.219 0.000 1.013 286 S CB -0.663 62.465 63.200 -0.121 0.000 0.820 286 S HN 0.642 nan 8.310 nan 0.000 0.512 287 A N 2.616 125.309 122.820 -0.213 0.000 2.012 287 A HA -0.015 4.305 4.320 -0.000 0.000 0.504 287 A C -2.182 175.254 177.584 -0.248 0.000 0.596 287 A CA -0.227 51.701 52.037 -0.180 0.000 0.413 287 A CB -1.999 16.915 19.000 -0.143 0.000 2.918 287 A HN 0.655 nan 8.150 nan 0.000 0.406 288 P HA 0.214 nan 4.420 nan 0.000 0.269 288 P C 0.188 177.432 177.300 -0.093 0.000 1.200 288 P CA 0.299 63.338 63.100 -0.102 0.000 0.779 288 P CB 0.177 31.872 31.700 -0.008 0.000 0.841 289 F N 0.689 120.644 119.950 0.009 0.000 2.456 289 F HA 0.197 4.724 4.527 0.000 0.000 0.358 289 F C 1.564 177.369 175.800 0.007 0.000 1.095 289 F CA 0.647 58.653 58.000 0.009 0.000 1.216 289 F CB 0.159 39.168 39.000 0.015 0.000 1.125 289 F HN 0.246 nan 8.300 nan 0.000 0.549 290 T N -0.943 113.739 114.554 0.215 0.000 2.768 290 T HA 0.303 4.653 4.350 -0.000 0.000 0.268 290 T C 0.944 175.716 174.700 0.120 0.000 0.969 290 T CA -0.640 61.532 62.100 0.120 0.000 1.008 290 T CB 1.235 70.142 68.868 0.066 0.000 1.371 290 T HN 0.618 nan 8.240 nan 0.000 0.587 291 E N -0.017 120.225 120.200 0.070 0.000 2.072 291 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 291 E C 2.282 178.920 176.600 0.063 0.000 0.982 291 E CA 0.937 57.369 56.400 0.053 0.000 0.803 291 E CB -0.463 29.256 29.700 0.032 0.000 0.755 291 E HN 0.692 nan 8.360 nan 0.000 0.453 292 A N 0.958 123.815 122.820 0.061 0.000 1.873 292 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 292 A C 2.344 179.979 177.584 0.085 0.000 1.186 292 A CA 2.006 54.079 52.037 0.061 0.000 0.616 292 A CB -0.760 18.265 19.000 0.042 0.000 0.823 292 A HN 0.430 nan 8.150 nan 0.000 0.442 293 S N -0.627 115.133 115.700 0.101 0.000 2.402 293 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 293 S C 2.045 176.782 174.600 0.230 0.000 1.021 293 S CA 1.542 59.821 58.200 0.132 0.000 0.974 293 S CB -0.551 62.700 63.200 0.084 0.000 0.800 293 S HN 0.577 nan 8.310 nan 0.000 0.484 294 M N 0.607 120.354 119.600 0.245 0.000 2.064 294 M HA -0.040 4.440 4.480 -0.000 0.000 0.260 294 M C 1.986 178.317 176.300 0.052 0.000 1.073 294 M CA 1.624 57.020 55.300 0.161 0.000 1.124 294 M CB -0.241 32.366 32.600 0.011 0.000 1.326 294 M HN 0.229 nan 8.290 nan 0.000 0.410 295 M N 0.523 120.156 119.600 0.054 0.000 2.108 295 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 295 M C 2.298 178.659 176.300 0.102 0.000 1.066 295 M CA 1.809 57.145 55.300 0.061 0.000 1.107 295 M CB -1.566 31.086 32.600 0.087 0.000 1.356 295 M HN 0.610 nan 8.290 nan 0.000 0.406 296 M N -0.642 119.034 119.600 0.127 0.000 2.159 296 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 296 M C 2.047 178.445 176.300 0.165 0.000 1.063 296 M CA 1.886 57.292 55.300 0.178 0.000 1.110 296 M CB -0.968 31.718 32.600 0.142 0.000 1.374 296 M HN 0.006 nan 8.290 nan 0.000 0.411 297 S N 0.812 116.587 115.700 0.124 0.000 2.355 297 S HA 0.067 4.537 4.470 -0.000 0.000 0.222 297 S C 1.861 176.464 174.600 0.004 0.000 1.031 297 S CA 1.501 59.760 58.200 0.098 0.000 0.993 297 S CB -0.521 62.791 63.200 0.187 0.000 0.859 297 S HN 0.595 nan 8.310 nan 0.000 0.453 298 L N 1.199 122.388 121.223 -0.057 0.000 2.017 298 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 298 L C 2.926 179.766 176.870 -0.050 0.000 1.073 298 L CA 1.706 56.472 54.840 -0.124 0.000 0.745 298 L CB -1.246 40.709 42.059 -0.174 0.000 0.894 298 L HN 0.478 nan 8.230 nan 0.000 0.432 299 T N -2.796 111.749 114.554 -0.016 0.000 2.821 299 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 299 T C 1.855 176.220 174.700 -0.559 0.000 1.046 299 T CA 1.098 63.138 62.100 -0.100 0.000 1.139 299 T CB -0.193 68.780 68.868 0.174 0.000 0.871 299 T HN 0.207 nan 8.240 nan 0.000 0.454 300 K N 0.440 120.568 120.400 -0.452 0.000 2.057 300 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 300 K C 2.284 178.702 176.600 -0.303 0.000 1.049 300 K CA 1.292 57.257 56.287 -0.537 0.000 0.931 300 K CB -0.341 32.141 32.500 -0.031 0.000 0.714 300 K HN 0.324 nan 8.250 nan 0.000 0.440 301 L N 0.919 122.062 121.223 -0.133 0.000 2.027 301 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 301 L C 2.209 179.062 176.870 -0.029 0.000 1.074 301 L CA 2.042 56.863 54.840 -0.031 0.000 0.745 301 L CB -0.717 41.366 42.059 0.041 0.000 0.898 301 L HN 0.201 nan 8.230 nan 0.000 0.433 302 A N -0.601 122.194 122.820 -0.040 0.000 1.908 302 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 302 A C 2.088 179.634 177.584 -0.062 0.000 1.181 302 A CA 2.131 54.181 52.037 0.022 0.000 0.627 302 A CB -1.186 17.866 19.000 0.087 0.000 0.818 302 A HN 0.619 nan 8.150 nan 0.000 0.445 303 D N -0.713 119.561 120.400 -0.210 0.000 2.104 303 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 303 D C 1.979 178.204 176.300 -0.125 0.000 0.994 303 D CA 1.744 55.614 54.000 -0.218 0.000 0.830 303 D CB -0.081 40.493 40.800 -0.378 0.000 0.959 303 D HN 0.494 nan 8.370 nan 0.000 0.452 304 K N 0.042 120.386 120.400 -0.093 0.000 2.057 304 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 304 K C 2.225 178.841 176.600 0.027 0.000 1.049 304 K CA 1.146 57.413 56.287 -0.032 0.000 0.931 304 K CB -0.101 32.421 32.500 0.037 0.000 0.714 304 K HN 0.319 nan 8.250 nan 0.000 0.440 305 E N 1.002 121.249 120.200 0.079 0.000 2.110 305 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 305 E C 2.080 178.732 176.600 0.086 0.000 0.988 305 E CA 0.733 57.217 56.400 0.138 0.000 0.804 305 E CB -0.090 29.674 29.700 0.107 0.000 0.745 305 E HN 0.237 nan 8.360 nan 0.000 0.458 306 L N 0.641 121.874 121.223 0.017 0.000 2.079 306 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 306 L C 2.430 179.286 176.870 -0.025 0.000 1.081 306 L CA 0.748 55.580 54.840 -0.013 0.000 0.752 306 L CB -0.341 41.642 42.059 -0.126 0.000 0.896 306 L HN 0.067 nan 8.230 nan 0.000 0.433 307 V N -1.102 118.758 119.914 -0.090 0.000 2.343 307 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 307 V C 2.437 178.460 176.094 -0.118 0.000 1.051 307 V CA 1.630 63.844 62.300 -0.143 0.000 1.036 307 V CB -0.824 30.842 31.823 -0.263 0.000 0.654 307 V HN 0.466 nan 8.190 nan 0.000 0.451 308 H N -1.058 118.032 119.070 0.034 0.000 2.457 308 H HA -0.023 4.533 4.556 -0.000 0.000 0.294 308 H C 2.172 177.558 175.328 0.095 0.000 1.064 308 H CA 1.684 57.762 56.048 0.050 0.000 1.330 308 H CB -0.141 29.636 29.762 0.024 0.000 1.395 308 H HN 0.376 nan 8.280 nan 0.000 0.541 309 M N 0.308 120.026 119.600 0.197 0.000 2.175 309 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 309 M C 1.584 178.062 176.300 0.297 0.000 1.063 309 M CA 1.124 56.574 55.300 0.250 0.000 1.119 309 M CB 0.123 32.831 32.600 0.181 0.000 1.377 309 M HN 0.047 nan 8.290 nan 0.000 0.415 310 I N -0.045 120.617 120.570 0.154 0.000 2.179 310 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 310 I C 2.388 178.550 176.117 0.075 0.000 1.088 310 I CA 1.315 62.672 61.300 0.095 0.000 1.357 310 I CB -1.829 36.207 38.000 0.059 0.000 1.051 310 I HN 0.268 nan 8.210 nan 0.000 0.409 311 S N 0.023 115.787 115.700 0.108 0.000 2.382 311 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 311 S C 1.690 176.346 174.600 0.094 0.000 1.027 311 S CA 1.323 59.581 58.200 0.096 0.000 0.991 311 S CB -0.559 62.718 63.200 0.128 0.000 0.823 311 S HN 0.659 nan 8.310 nan 0.000 0.469 312 W N 2.778 124.052 121.300 -0.044 0.000 2.355 312 W HA -0.131 4.529 4.660 0.000 0.000 0.309 312 W C 2.360 178.773 176.519 -0.177 0.000 1.206 312 W CA 1.241 58.533 57.345 -0.088 0.000 1.284 312 W CB -0.816 28.595 29.460 -0.081 0.000 1.145 312 W HN 0.219 nan 8.180 nan 0.000 0.502 313 A N 0.967 123.418 122.820 -0.614 0.000 1.883 313 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 313 A C 1.945 178.990 177.584 -0.899 0.000 1.186 313 A CA 2.244 53.511 52.037 -1.285 0.000 0.624 313 A CB -0.842 17.407 19.000 -1.251 0.000 0.822 313 A HN 0.429 nan 8.150 nan 0.000 0.444 314 K N -0.251 119.948 120.400 -0.335 0.000 2.280 314 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 314 K C 1.600 178.161 176.600 -0.065 0.000 1.047 314 K CA 1.322 57.603 56.287 -0.010 0.000 0.942 314 K CB -0.080 32.451 32.500 0.053 0.000 0.739 314 K HN 0.414 nan 8.250 nan 0.000 0.457 315 K N 0.534 120.833 120.400 -0.168 0.000 2.459 315 K HA 0.111 4.431 4.320 -0.000 0.000 0.193 315 K C 0.152 176.649 176.600 -0.171 0.000 1.030 315 K CA 0.163 56.376 56.287 -0.124 0.000 1.026 315 K CB 0.231 32.683 32.500 -0.080 0.000 0.809 315 K HN 0.100 nan 8.250 nan 0.000 0.504 316 I N 3.070 123.471 120.570 -0.281 0.000 2.396 316 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 316 I C -2.286 173.778 176.117 -0.090 0.000 1.056 316 I CA -2.493 58.658 61.300 -0.247 0.000 1.365 316 I CB 0.689 38.443 38.000 -0.409 0.000 1.407 316 I HN -0.267 nan 8.210 nan 0.000 0.509 317 P HA -0.041 nan 4.420 nan 0.000 0.258 317 P C 0.857 178.162 177.300 0.008 0.000 1.172 317 P CA 0.949 64.035 63.100 -0.024 0.000 0.762 317 P CB 0.398 32.077 31.700 -0.034 0.000 0.764 318 G N 2.867 111.680 108.800 0.022 0.000 2.241 318 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.244 318 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.244 318 G C 0.843 175.758 174.900 0.025 0.000 0.998 318 G CA 0.174 45.289 45.100 0.025 0.000 0.621 318 G HN 0.490 nan 8.290 nan 0.000 0.519 319 F N 2.275 122.171 119.950 -0.090 0.000 2.102 319 F HA -0.029 4.498 4.527 0.000 0.000 0.298 319 F C 2.705 178.461 175.800 -0.074 0.000 1.105 319 F CA 2.986 60.925 58.000 -0.103 0.000 1.239 319 F CB -0.284 38.614 39.000 -0.169 0.000 0.991 319 F HN 0.483 nan 8.300 nan 0.000 0.474 320 V N -2.177 117.726 119.914 -0.018 0.000 3.305 320 V HA -0.096 4.024 4.120 -0.000 0.000 0.269 320 V C 1.749 177.767 176.094 -0.126 0.000 1.157 320 V CA 1.633 63.882 62.300 -0.085 0.000 1.157 320 V CB -0.818 31.018 31.823 0.023 0.000 0.772 320 V HN 0.223 nan 8.190 nan 0.000 0.498 321 E N 0.382 120.512 120.200 -0.118 0.000 2.371 321 E HA 0.258 4.608 4.350 -0.000 0.000 0.194 321 E C 0.836 177.360 176.600 -0.127 0.000 1.012 321 E CA 0.099 56.442 56.400 -0.094 0.000 0.860 321 E CB -0.182 29.482 29.700 -0.060 0.000 0.811 321 E HN 0.703 nan 8.360 nan 0.000 0.502 322 L N 0.965 122.059 121.223 -0.215 0.000 2.473 322 L HA 0.090 4.430 4.340 -0.000 0.000 0.268 322 L C 0.798 177.564 176.870 -0.174 0.000 1.215 322 L CA -0.420 54.291 54.840 -0.215 0.000 0.823 322 L CB 0.441 42.288 42.059 -0.354 0.000 1.099 322 L HN 0.057 nan 8.230 nan 0.000 0.483 323 S N 1.269 116.909 115.700 -0.099 0.000 2.576 323 S HA 0.007 4.477 4.470 -0.000 0.000 0.272 323 S C 1.031 175.598 174.600 -0.056 0.000 1.352 323 S CA -0.674 57.502 58.200 -0.041 0.000 1.021 323 S CB 0.808 64.028 63.200 0.034 0.000 0.887 323 S HN 0.625 nan 8.310 nan 0.000 0.542 324 L N 1.153 122.369 121.223 -0.012 0.000 2.131 324 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 324 L C 1.907 178.796 176.870 0.032 0.000 1.092 324 L CA 1.911 56.746 54.840 -0.008 0.000 0.759 324 L CB -1.345 40.728 42.059 0.024 0.000 0.903 324 L HN 0.898 nan 8.230 nan 0.000 0.435 325 F N 1.299 121.219 119.950 -0.051 0.000 2.134 325 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 325 F C 2.221 178.000 175.800 -0.036 0.000 1.097 325 F CA 1.870 59.850 58.000 -0.033 0.000 1.264 325 F CB -0.229 38.755 39.000 -0.027 0.000 1.001 325 F HN 0.195 nan 8.300 nan 0.000 0.479 326 D N -0.151 120.182 120.400 -0.113 0.000 2.123 326 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 326 D C 2.242 178.411 176.300 -0.219 0.000 0.976 326 D CA 1.224 55.101 54.000 -0.205 0.000 0.831 326 D CB -0.482 40.256 40.800 -0.104 0.000 0.974 326 D HN 0.459 nan 8.370 nan 0.000 0.469 327 Q N 0.309 119.956 119.800 -0.255 0.000 2.096 327 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 327 Q C 2.375 178.388 176.000 0.021 0.000 0.982 327 Q CA 0.945 56.604 55.803 -0.240 0.000 0.850 327 Q CB 0.005 28.537 28.738 -0.343 0.000 0.901 327 Q HN 0.152 nan 8.270 nan 0.000 0.422 328 V N 1.600 121.473 119.914 -0.068 0.000 2.270 328 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 328 V C 2.373 178.416 176.094 -0.085 0.000 1.043 328 V CA 2.264 64.535 62.300 -0.048 0.000 1.014 328 V CB -0.678 31.101 31.823 -0.074 0.000 0.645 328 V HN 0.448 nan 8.190 nan 0.000 0.447 329 R N 0.447 120.795 120.500 -0.254 0.000 2.120 329 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 329 R C 2.158 178.415 176.300 -0.071 0.000 1.123 329 R CA 1.618 57.575 56.100 -0.237 0.000 0.975 329 R CB -0.686 29.341 30.300 -0.455 0.000 0.866 329 R HN 0.387 nan 8.270 nan 0.000 0.446 330 L N 0.828 122.046 121.223 -0.009 0.000 2.056 330 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 330 L C 2.522 179.492 176.870 0.166 0.000 1.078 330 L CA 1.105 56.001 54.840 0.095 0.000 0.749 330 L CB -0.323 41.840 42.059 0.173 0.000 0.901 330 L HN 0.181 nan 8.230 nan 0.000 0.433 331 L N -0.702 120.641 121.223 0.200 0.000 2.156 331 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 331 L C 2.482 179.540 176.870 0.314 0.000 1.095 331 L CA 1.014 56.000 54.840 0.244 0.000 0.770 331 L CB -0.380 41.808 42.059 0.214 0.000 0.914 331 L HN 0.273 nan 8.230 nan 0.000 0.439 332 E N -0.197 120.146 120.200 0.240 0.000 2.150 332 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 332 E C 2.229 179.129 176.600 0.501 0.000 0.985 332 E CA 1.528 58.131 56.400 0.338 0.000 0.814 332 E CB 0.015 29.802 29.700 0.145 0.000 0.752 332 E HN 0.555 nan 8.360 nan 0.000 0.466 333 S N 0.307 116.158 115.700 0.252 0.000 2.439 333 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 333 S C 2.343 177.113 174.600 0.282 0.000 1.029 333 S CA 0.573 58.886 58.200 0.188 0.000 0.946 333 S CB -0.284 62.915 63.200 -0.002 0.000 0.797 333 S HN 0.506 nan 8.310 nan 0.000 0.504 334 C N 1.514 120.951 119.300 0.228 0.000 2.799 334 C HA 0.384 4.844 4.460 -0.000 0.000 0.267 334 C C 2.543 177.612 174.990 0.131 0.000 1.257 334 C CA -0.533 58.574 59.018 0.149 0.000 1.702 334 C CB -1.788 26.050 27.740 0.164 0.000 1.934 334 C HN 0.792 nan 8.230 nan 0.000 0.594 335 W N 1.807 123.185 121.300 0.129 0.000 2.305 335 W HA -0.256 4.404 4.660 -0.000 0.000 0.308 335 W C 1.995 178.544 176.519 0.051 0.000 1.226 335 W CA 1.607 59.005 57.345 0.090 0.000 1.253 335 W CB -1.349 28.166 29.460 0.091 0.000 1.146 335 W HN 0.349 nan 8.180 nan 0.000 0.507 336 M N 1.824 120.972 119.600 -0.753 0.000 2.132 336 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 336 M C 2.140 178.299 176.300 -0.236 0.000 1.065 336 M CA 2.034 56.937 55.300 -0.661 0.000 1.122 336 M CB -0.798 31.188 32.600 -1.023 0.000 1.365 336 M HN 0.060 nan 8.290 nan 0.000 0.411 337 E N -1.042 119.050 120.200 -0.180 0.000 2.058 337 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 337 E C 1.909 178.502 176.600 -0.012 0.000 0.997 337 E CA 1.720 58.086 56.400 -0.056 0.000 0.801 337 E CB -0.239 29.455 29.700 -0.011 0.000 0.746 337 E HN 0.365 nan 8.360 nan 0.000 0.450 338 V N 1.443 121.358 119.914 0.002 0.000 2.343 338 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 338 V C 2.321 178.391 176.094 -0.040 0.000 1.051 338 V CA 1.369 63.649 62.300 -0.035 0.000 1.036 338 V CB -0.418 31.381 31.823 -0.039 0.000 0.654 338 V HN 0.299 nan 8.190 nan 0.000 0.451 339 L N -1.150 120.087 121.223 0.023 0.000 2.012 339 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 339 L C 2.532 179.411 176.870 0.016 0.000 1.073 339 L CA 1.945 56.814 54.840 0.048 0.000 0.748 339 L CB -0.408 41.736 42.059 0.140 0.000 0.891 339 L HN 0.333 nan 8.230 nan 0.000 0.431 340 M N -1.619 117.984 119.600 0.005 0.000 2.229 340 M HA -0.226 4.254 4.480 -0.000 0.000 0.264 340 M C 2.254 178.556 176.300 0.004 0.000 1.063 340 M CA 1.471 56.766 55.300 -0.007 0.000 1.114 340 M CB -0.219 32.385 32.600 0.005 0.000 1.387 340 M HN 0.214 nan 8.290 nan 0.000 0.420 341 M N 0.529 120.146 119.600 0.028 0.000 2.159 341 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 341 M C 1.936 178.301 176.300 0.108 0.000 1.063 341 M CA 1.746 57.083 55.300 0.062 0.000 1.110 341 M CB -0.863 31.764 32.600 0.045 0.000 1.374 341 M HN 0.225 nan 8.290 nan 0.000 0.411 342 G N -0.187 108.660 108.800 0.078 0.000 2.408 342 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 342 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 342 G C 1.402 176.293 174.900 -0.014 0.000 1.150 342 G CA 0.944 46.102 45.100 0.097 0.000 0.776 342 G HN 0.498 nan 8.290 nan 0.000 0.542 343 L N 0.478 121.649 121.223 -0.086 0.000 2.046 343 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 343 L C 2.776 179.517 176.870 -0.215 0.000 1.077 343 L CA 1.737 56.439 54.840 -0.230 0.000 0.747 343 L CB -0.335 41.502 42.059 -0.369 0.000 0.896 343 L HN 0.239 nan 8.230 nan 0.000 0.432 344 M N -2.045 117.485 119.600 -0.116 0.000 2.132 344 M HA -0.231 4.249 4.480 -0.000 0.000 0.263 344 M C 2.237 178.470 176.300 -0.111 0.000 1.065 344 M CA 2.016 57.271 55.300 -0.075 0.000 1.122 344 M CB -0.840 31.791 32.600 0.050 0.000 1.365 344 M HN 0.575 nan 8.290 nan 0.000 0.411 345 W N 2.174 123.265 121.300 -0.348 0.000 2.363 345 W HA -0.173 4.488 4.660 0.000 0.000 0.296 345 W C 1.789 178.091 176.519 -0.361 0.000 1.212 345 W CA 1.357 58.391 57.345 -0.518 0.000 1.260 345 W CB -0.220 28.528 29.460 -1.187 0.000 1.131 345 W HN 0.188 nan 8.180 nan 0.000 0.530 346 R N -0.050 120.196 120.500 -0.424 0.000 2.193 346 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 346 R C 2.019 178.156 176.300 -0.272 0.000 1.055 346 R CA 1.411 57.274 56.100 -0.394 0.000 0.995 346 R CB -0.302 29.882 30.300 -0.194 0.000 0.893 346 R HN 0.013 nan 8.270 nan 0.000 0.459 347 S N 0.628 116.181 115.700 -0.244 0.000 2.556 347 S HA 0.109 4.579 4.470 -0.000 0.000 0.216 347 S C 1.570 176.070 174.600 -0.167 0.000 0.970 347 S CA -0.217 57.909 58.200 -0.123 0.000 0.912 347 S CB 0.192 63.289 63.200 -0.171 0.000 0.790 347 S HN 0.237 nan 8.310 nan 0.000 0.504 348 I N 1.988 122.375 120.570 -0.304 0.000 2.335 348 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 348 I C 0.452 176.374 176.117 -0.324 0.000 1.129 348 I CA 1.393 62.524 61.300 -0.283 0.000 1.402 348 I CB 0.130 37.914 38.000 -0.359 0.000 1.069 348 I HN 0.115 nan 8.210 nan 0.000 0.424 349 D N -0.381 119.704 120.400 -0.525 0.000 2.427 349 D HA 0.133 4.773 4.640 -0.000 0.000 0.224 349 D C -0.474 175.368 176.300 -0.762 0.000 1.157 349 D CA 0.258 53.883 54.000 -0.626 0.000 0.828 349 D CB -0.025 40.336 40.800 -0.731 0.000 0.974 349 D HN 0.504 nan 8.370 nan 0.000 0.498 350 H N 0.052 119.029 119.070 -0.155 0.000 2.538 350 H HA 0.217 4.773 4.556 -0.000 0.000 0.239 350 H C -2.437 172.830 175.328 -0.101 0.000 1.401 350 H CA -1.609 54.366 56.048 -0.121 0.000 1.499 350 H CB 0.888 30.572 29.762 -0.131 0.000 1.624 350 H HN -0.123 nan 8.280 nan 0.000 0.524 351 P HA -0.030 nan 4.420 nan 0.000 0.261 351 P C 1.255 178.554 177.300 -0.001 0.000 1.173 351 P CA 1.421 64.514 63.100 -0.011 0.000 0.760 351 P CB 0.723 32.411 31.700 -0.021 0.000 0.783 352 G N 1.879 110.673 108.800 -0.010 0.000 2.179 352 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 352 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 352 G C -0.026 174.862 174.900 -0.020 0.000 0.977 352 G CA 0.185 45.281 45.100 -0.007 0.000 0.641 352 G HN 0.592 nan 8.290 nan 0.000 0.533 353 K N -0.602 119.776 120.400 -0.036 0.000 2.375 353 K HA 0.760 5.080 4.320 -0.000 0.000 0.249 353 K C -0.429 176.089 176.600 -0.136 0.000 0.942 353 K CA -0.830 55.414 56.287 -0.072 0.000 0.806 353 K CB 2.052 34.510 32.500 -0.070 0.000 1.227 353 K HN 0.076 nan 8.250 nan 0.000 0.430 354 L N 3.848 124.950 121.223 -0.203 0.000 2.295 354 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 354 L C -0.551 176.126 176.870 -0.321 0.000 1.018 354 L CA -0.794 53.822 54.840 -0.372 0.000 0.841 354 L CB 0.950 42.667 42.059 -0.570 0.000 1.218 354 L HN 0.464 nan 8.230 nan 0.000 0.424 355 I N 3.555 123.934 120.570 -0.317 0.000 2.213 355 I HA 0.028 4.198 4.170 -0.000 0.000 0.295 355 I C 0.926 176.914 176.117 -0.214 0.000 1.172 355 I CA 0.138 61.309 61.300 -0.215 0.000 1.443 355 I CB -0.579 37.301 38.000 -0.200 0.000 1.491 355 I HN 0.574 nan 8.210 nan 0.000 0.652 356 F N 2.921 122.798 119.950 -0.122 0.000 2.216 356 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 356 F C 1.388 177.164 175.800 -0.040 0.000 1.085 356 F CA 0.971 58.922 58.000 -0.082 0.000 1.326 356 F CB 0.116 39.066 39.000 -0.083 0.000 1.027 356 F HN 0.534 nan 8.300 nan 0.000 0.497 357 A N -2.088 120.812 122.820 0.134 0.000 2.583 357 A HA 0.433 4.753 4.320 -0.000 0.000 0.292 357 A C -2.175 175.436 177.584 0.044 0.000 1.045 357 A CA -1.006 51.080 52.037 0.082 0.000 0.672 357 A CB -0.004 19.061 19.000 0.108 0.000 1.283 357 A HN -0.174 nan 8.150 nan 0.000 0.419 358 P HA -0.143 nan 4.420 nan 0.000 0.216 358 P C 0.257 177.566 177.300 0.015 0.000 1.150 358 P CA 2.047 65.141 63.100 -0.010 0.000 0.843 358 P CB 0.060 31.750 31.700 -0.017 0.000 0.787 359 D N -1.580 118.849 120.400 0.048 0.000 2.615 359 D HA 0.201 4.841 4.640 -0.000 0.000 0.236 359 D C -0.140 176.245 176.300 0.141 0.000 1.233 359 D CA -0.259 53.784 54.000 0.071 0.000 0.829 359 D CB -0.260 40.570 40.800 0.050 0.000 1.024 359 D HN 0.034 nan 8.370 nan 0.000 0.490 360 L N 0.477 121.790 121.223 0.151 0.000 2.564 360 L HA 0.323 4.663 4.340 -0.000 0.000 0.259 360 L C -1.969 174.991 176.870 0.150 0.000 1.101 360 L CA -0.721 54.239 54.840 0.199 0.000 0.900 360 L CB 1.442 43.602 42.059 0.170 0.000 1.110 360 L HN -0.135 nan 8.230 nan 0.000 0.468 361 V N 5.315 125.299 119.914 0.117 0.000 2.483 361 V HA 0.572 4.692 4.120 -0.000 0.000 0.297 361 V C -0.159 175.941 176.094 0.010 0.000 1.027 361 V CA -0.453 61.876 62.300 0.049 0.000 0.855 361 V CB 2.062 33.883 31.823 -0.003 0.000 0.995 361 V HN 0.512 nan 8.190 nan 0.000 0.424 362 L N 3.432 124.651 121.223 -0.006 0.000 2.334 362 L HA 0.645 4.985 4.340 -0.000 0.000 0.276 362 L C -0.590 176.273 176.870 -0.011 0.000 1.014 362 L CA -0.579 54.225 54.840 -0.060 0.000 0.815 362 L CB 2.149 44.159 42.059 -0.083 0.000 1.268 362 L HN 0.520 nan 8.230 nan 0.000 0.428 363 D N 0.477 120.900 120.400 0.039 0.000 2.229 363 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 363 D C 0.847 177.237 176.300 0.149 0.000 1.027 363 D CA -0.358 53.681 54.000 0.066 0.000 0.923 363 D CB 1.733 42.568 40.800 0.059 0.000 1.174 363 D HN 0.335 nan 8.370 nan 0.000 0.443 364 R N 1.496 122.079 120.500 0.137 0.000 2.120 364 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 364 R C 0.662 177.038 176.300 0.126 0.000 1.123 364 R CA 1.355 57.569 56.100 0.190 0.000 0.975 364 R CB 0.120 30.492 30.300 0.120 0.000 0.866 364 R HN 0.559 nan 8.270 nan 0.000 0.446 365 D N 0.246 120.696 120.400 0.083 0.000 2.178 365 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 365 D C 1.299 177.626 176.300 0.046 0.000 0.974 365 D CA 1.158 55.189 54.000 0.052 0.000 0.841 365 D CB -0.008 40.819 40.800 0.045 0.000 0.953 365 D HN 0.464 nan 8.370 nan 0.000 0.478 366 E N 0.297 120.537 120.200 0.067 0.000 2.358 366 E HA -0.005 4.345 4.350 -0.000 0.000 0.195 366 E C 1.983 178.585 176.600 0.003 0.000 1.010 366 E CA 0.360 56.789 56.400 0.049 0.000 0.856 366 E CB 0.016 29.744 29.700 0.046 0.000 0.795 366 E HN 0.193 nan 8.360 nan 0.000 0.504 367 G N 1.143 109.945 108.800 0.005 0.000 2.813 367 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.209 367 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.209 367 G C 1.292 176.053 174.900 -0.231 0.000 1.150 367 G CA -0.058 44.875 45.100 -0.278 0.000 0.785 367 G HN 0.073 nan 8.290 nan 0.000 0.535 368 K N -0.230 120.114 120.400 -0.093 0.000 2.155 368 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 368 K C 2.417 178.982 176.600 -0.059 0.000 1.052 368 K CA 0.651 56.899 56.287 -0.064 0.000 0.948 368 K CB -0.275 32.212 32.500 -0.021 0.000 0.728 368 K HN 0.269 nan 8.250 nan 0.000 0.448 369 C N 0.974 120.245 119.300 -0.050 0.000 2.376 369 C HA -0.101 4.359 4.460 -0.000 0.000 0.275 369 C C 1.302 176.269 174.990 -0.038 0.000 1.200 369 C CA 0.315 59.316 59.018 -0.027 0.000 1.756 369 C CB -0.362 27.375 27.740 -0.006 0.000 2.050 369 C HN 0.115 nan 8.230 nan 0.000 0.460 370 V N 1.682 121.549 119.914 -0.079 0.000 2.406 370 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 370 V C 0.164 176.231 176.094 -0.044 0.000 1.043 370 V CA -0.261 62.009 62.300 -0.051 0.000 0.915 370 V CB 0.982 32.763 31.823 -0.070 0.000 0.988 370 V HN 0.434 nan 8.190 nan 0.000 0.466 371 E N 3.469 123.679 120.200 0.016 0.000 2.415 371 E HA 0.291 4.641 4.350 -0.000 0.000 0.263 371 E C 1.300 177.953 176.600 0.089 0.000 0.995 371 E CA 0.972 57.387 56.400 0.025 0.000 0.915 371 E CB 0.308 30.020 29.700 0.020 0.000 0.951 371 E HN 1.027 nan 8.360 nan 0.000 0.449 372 G N 4.314 113.133 108.800 0.032 0.000 2.225 372 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 372 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 372 G C 0.821 175.664 174.900 -0.095 0.000 0.988 372 G CA 0.348 45.487 45.100 0.066 0.000 0.625 372 G HN 0.626 nan 8.290 nan 0.000 0.527 373 I N -0.021 120.388 120.570 -0.269 0.000 2.584 373 I HA 0.039 4.209 4.170 -0.000 0.000 0.255 373 I C 2.560 178.370 176.117 -0.512 0.000 1.145 373 I CA 1.054 62.020 61.300 -0.556 0.000 1.462 373 I CB -0.144 37.390 38.000 -0.776 0.000 1.102 373 I HN 0.276 nan 8.210 nan 0.000 0.433 374 L N 1.199 122.229 121.223 -0.322 0.000 2.079 374 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 374 L C 2.365 179.211 176.870 -0.041 0.000 1.081 374 L CA 1.917 56.658 54.840 -0.165 0.000 0.752 374 L CB -0.694 41.314 42.059 -0.085 0.000 0.896 374 L HN 0.242 nan 8.230 nan 0.000 0.433 375 E N -0.638 119.536 120.200 -0.043 0.000 2.077 375 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 375 E C 2.120 178.751 176.600 0.052 0.000 0.989 375 E CA 1.469 57.877 56.400 0.013 0.000 0.800 375 E CB 0.018 29.725 29.700 0.012 0.000 0.746 375 E HN 0.481 nan 8.360 nan 0.000 0.452 376 I N 0.600 121.188 120.570 0.029 0.000 2.202 376 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 376 I C 2.236 178.525 176.117 0.286 0.000 1.091 376 I CA 1.056 62.425 61.300 0.116 0.000 1.368 376 I CB -1.354 36.691 38.000 0.075 0.000 1.058 376 I HN 0.144 nan 8.210 nan 0.000 0.410 377 F N 1.794 121.747 119.950 0.006 0.000 2.134 377 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 377 F C 2.440 178.252 175.800 0.021 0.000 1.097 377 F CA 1.070 59.086 58.000 0.027 0.000 1.264 377 F CB -1.168 37.846 39.000 0.022 0.000 1.001 377 F HN 0.163 nan 8.300 nan 0.000 0.479 378 D N -0.402 120.129 120.400 0.219 0.000 2.117 378 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 378 D C 2.494 178.853 176.300 0.098 0.000 0.987 378 D CA 1.045 55.118 54.000 0.122 0.000 0.829 378 D CB -0.399 40.453 40.800 0.087 0.000 0.961 378 D HN 0.227 nan 8.370 nan 0.000 0.460 379 M N -0.064 119.604 119.600 0.113 0.000 2.065 379 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 379 M C 2.266 178.626 176.300 0.098 0.000 1.069 379 M CA 1.199 56.563 55.300 0.108 0.000 1.110 379 M CB -0.210 32.472 32.600 0.136 0.000 1.328 379 M HN 0.012 nan 8.290 nan 0.000 0.405 380 L N -0.255 121.025 121.223 0.094 0.000 2.046 380 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 380 L C 2.332 179.209 176.870 0.013 0.000 1.077 380 L CA 1.141 56.007 54.840 0.044 0.000 0.747 380 L CB -0.644 41.408 42.059 -0.011 0.000 0.896 380 L HN 0.342 nan 8.230 nan 0.000 0.432 381 L N -0.510 120.719 121.223 0.009 0.000 2.093 381 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 381 L C 2.831 179.707 176.870 0.010 0.000 1.085 381 L CA 1.074 55.910 54.840 -0.007 0.000 0.755 381 L CB -0.611 41.451 42.059 0.005 0.000 0.904 381 L HN 0.240 nan 8.230 nan 0.000 0.435 382 A N -0.733 122.103 122.820 0.027 0.000 1.930 382 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 382 A C 2.339 179.923 177.584 -0.000 0.000 1.175 382 A CA 2.117 54.165 52.037 0.019 0.000 0.627 382 A CB -0.745 18.276 19.000 0.035 0.000 0.815 382 A HN 0.351 nan 8.150 nan 0.000 0.443 383 T N -0.432 114.136 114.554 0.023 0.000 2.857 383 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 383 T C 1.982 176.690 174.700 0.014 0.000 1.048 383 T CA 1.791 63.873 62.100 -0.029 0.000 1.139 383 T CB -0.379 68.528 68.868 0.065 0.000 0.874 383 T HN 0.521 nan 8.240 nan 0.000 0.455 384 T N 1.350 115.959 114.554 0.092 0.000 2.777 384 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 384 T C 2.303 177.051 174.700 0.080 0.000 1.040 384 T CA 1.346 63.529 62.100 0.138 0.000 1.141 384 T CB -0.417 68.470 68.868 0.031 0.000 0.868 384 T HN 0.322 nan 8.240 nan 0.000 0.444 385 S N 0.481 116.189 115.700 0.014 0.000 2.399 385 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 385 S C 2.192 176.775 174.600 -0.027 0.000 1.022 385 S CA 1.179 59.373 58.200 -0.009 0.000 0.983 385 S CB -0.173 63.017 63.200 -0.017 0.000 0.803 385 S HN 0.245 nan 8.310 nan 0.000 0.480 386 R N 0.417 120.866 120.500 -0.085 0.000 2.075 386 R HA 0.088 4.428 4.340 -0.000 0.000 0.232 386 R C 1.694 177.907 176.300 -0.146 0.000 1.126 386 R CA 1.680 57.674 56.100 -0.176 0.000 0.963 386 R CB -1.233 28.860 30.300 -0.346 0.000 0.858 386 R HN 0.449 nan 8.270 nan 0.000 0.435 387 F N 0.657 120.594 119.950 -0.022 0.000 2.216 387 F HA 0.005 4.531 4.527 -0.000 0.000 0.300 387 F C 2.469 178.272 175.800 0.005 0.000 1.085 387 F CA 1.601 59.605 58.000 0.006 0.000 1.326 387 F CB -0.502 38.522 39.000 0.040 0.000 1.027 387 F HN 0.092 nan 8.300 nan 0.000 0.497 388 R N 0.811 121.405 120.500 0.157 0.000 2.073 388 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 388 R C 2.026 178.348 176.300 0.037 0.000 1.134 388 R CA 2.001 58.137 56.100 0.060 0.000 0.952 388 R CB -0.352 29.950 30.300 0.003 0.000 0.850 388 R HN 0.290 nan 8.270 nan 0.000 0.433 389 E N 0.535 120.744 120.200 0.015 0.000 2.070 389 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 389 E C 2.002 178.611 176.600 0.014 0.000 1.004 389 E CA 1.667 58.066 56.400 -0.002 0.000 0.805 389 E CB -0.184 29.501 29.700 -0.025 0.000 0.744 389 E HN 0.382 nan 8.360 nan 0.000 0.451 390 L N 0.353 121.595 121.223 0.032 0.000 2.456 390 L HA -0.063 4.277 4.340 -0.000 0.000 0.224 390 L C 0.384 177.301 176.870 0.077 0.000 1.148 390 L CA 0.511 55.382 54.840 0.052 0.000 0.825 390 L CB -0.297 41.809 42.059 0.078 0.000 0.937 390 L HN 0.113 nan 8.230 nan 0.000 0.450 391 K N 0.598 121.049 120.400 0.084 0.000 3.150 391 K HA -0.195 4.125 4.320 -0.000 0.000 0.267 391 K C -0.054 176.625 176.600 0.132 0.000 1.028 391 K CA 0.060 56.397 56.287 0.083 0.000 0.753 391 K CB -1.537 30.992 32.500 0.047 0.000 1.288 391 K HN 0.093 nan 8.250 nan 0.000 0.473 392 L N 1.679 123.022 121.223 0.200 0.000 2.640 392 L HA -0.105 4.235 4.340 -0.000 0.000 0.280 392 L C 0.544 177.573 176.870 0.265 0.000 1.229 392 L CA 1.185 56.162 54.840 0.228 0.000 0.919 392 L CB 0.445 42.658 42.059 0.256 0.000 1.168 392 L HN 0.096 nan 8.230 nan 0.000 0.496 393 Q N 3.916 123.809 119.800 0.154 0.000 2.221 393 Q HA 0.074 4.414 4.340 -0.000 0.000 0.242 393 Q C 0.912 176.900 176.000 -0.020 0.000 0.940 393 Q CA -0.231 55.658 55.803 0.143 0.000 0.896 393 Q CB 0.916 29.693 28.738 0.065 0.000 1.226 393 Q HN 0.804 nan 8.270 nan 0.000 0.463 394 H N 1.902 120.883 119.070 -0.148 0.000 2.352 394 H HA -0.113 4.444 4.556 0.000 0.000 0.299 394 H C 0.937 176.076 175.328 -0.316 0.000 1.097 394 H CA 1.753 57.483 56.048 -0.531 0.000 1.311 394 H CB 0.654 30.352 29.762 -0.106 0.000 1.377 394 H HN 0.441 nan 8.280 nan 0.000 0.504 395 K N 0.216 120.497 120.400 -0.198 0.000 2.211 395 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 395 K C 2.114 178.606 176.600 -0.179 0.000 1.050 395 K CA 1.258 57.424 56.287 -0.202 0.000 0.945 395 K CB 0.094 32.565 32.500 -0.049 0.000 0.732 395 K HN 0.528 nan 8.250 nan 0.000 0.451 396 E N 0.037 120.155 120.200 -0.137 0.000 2.072 396 E HA -0.208 4.141 4.350 -0.000 0.000 0.190 396 E C 1.841 178.341 176.600 -0.166 0.000 0.982 396 E CA 1.003 57.343 56.400 -0.100 0.000 0.803 396 E CB -0.216 29.462 29.700 -0.037 0.000 0.755 396 E HN 0.316 nan 8.360 nan 0.000 0.453 397 Y N 2.033 122.090 120.300 -0.405 0.000 2.114 397 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 397 Y C 1.845 177.502 175.900 -0.406 0.000 1.165 397 Y CA 1.470 59.264 58.100 -0.508 0.000 1.148 397 Y CB -0.427 37.470 38.460 -0.937 0.000 0.972 397 Y HN -0.064 nan 8.280 nan 0.000 0.504 398 L N -0.910 119.862 121.223 -0.751 0.000 2.012 398 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 398 L C 2.678 179.330 176.870 -0.363 0.000 1.073 398 L CA 1.562 56.002 54.840 -0.668 0.000 0.748 398 L CB -1.067 40.711 42.059 -0.467 0.000 0.891 398 L HN 0.361 nan 8.230 nan 0.000 0.431 399 C N -1.075 118.084 119.300 -0.236 0.000 2.453 399 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 399 C C 2.837 177.762 174.990 -0.108 0.000 1.262 399 C CA 0.279 59.224 59.018 -0.122 0.000 1.718 399 C CB -0.565 27.139 27.740 -0.060 0.000 2.031 399 C HN 0.338 nan 8.230 nan 0.000 0.480 400 V N 1.417 121.251 119.914 -0.132 0.000 2.287 400 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 400 V C 2.611 178.653 176.094 -0.087 0.000 1.053 400 V CA 2.169 64.421 62.300 -0.080 0.000 1.027 400 V CB -0.742 31.038 31.823 -0.072 0.000 0.646 400 V HN 0.561 nan 8.190 nan 0.000 0.447 401 K N 0.057 120.329 120.400 -0.213 0.000 2.032 401 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 401 K C 2.237 178.879 176.600 0.071 0.000 1.048 401 K CA 1.689 57.874 56.287 -0.170 0.000 0.927 401 K CB -0.347 31.871 32.500 -0.470 0.000 0.712 401 K HN 0.439 nan 8.250 nan 0.000 0.441 402 A N 1.219 124.094 122.820 0.093 0.000 1.902 402 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 402 A C 2.140 179.766 177.584 0.071 0.000 1.181 402 A CA 1.779 53.904 52.037 0.147 0.000 0.623 402 A CB -0.456 18.557 19.000 0.020 0.000 0.818 402 A HN 0.348 nan 8.150 nan 0.000 0.443 403 M N -0.767 118.853 119.600 0.033 0.000 2.159 403 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 403 M C 2.047 178.384 176.300 0.060 0.000 1.063 403 M CA 1.337 56.657 55.300 0.034 0.000 1.110 403 M CB -0.539 32.074 32.600 0.022 0.000 1.374 403 M HN 0.401 nan 8.290 nan 0.000 0.411 404 I N 0.192 120.807 120.570 0.075 0.000 2.163 404 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 404 I C 2.459 178.645 176.117 0.115 0.000 1.085 404 I CA 1.106 62.459 61.300 0.089 0.000 1.347 404 I CB -0.454 37.594 38.000 0.081 0.000 1.044 404 I HN 0.273 nan 8.210 nan 0.000 0.408 405 L N 0.807 122.128 121.223 0.163 0.000 2.012 405 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 405 L C 2.228 179.166 176.870 0.113 0.000 1.073 405 L CA 1.937 56.874 54.840 0.162 0.000 0.748 405 L CB -0.467 41.686 42.059 0.156 0.000 0.891 405 L HN 0.141 nan 8.230 nan 0.000 0.431 406 L N -0.567 120.705 121.223 0.082 0.000 2.313 406 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 406 L C 1.947 178.855 176.870 0.064 0.000 1.119 406 L CA 1.129 56.014 54.840 0.075 0.000 0.809 406 L CB -0.576 41.511 42.059 0.047 0.000 0.933 406 L HN 0.490 nan 8.230 nan 0.000 0.449 407 N N 0.010 118.747 118.700 0.062 0.000 2.268 407 N HA -0.050 4.690 4.740 -0.000 0.000 0.204 407 N C 1.076 176.620 175.510 0.058 0.000 1.124 407 N CA 0.242 53.324 53.050 0.054 0.000 0.838 407 N CB 0.443 38.961 38.487 0.050 0.000 0.994 407 N HN 0.184 nan 8.380 nan 0.000 0.489 408 S N -0.411 115.330 115.700 0.068 0.000 2.763 408 S HA 0.263 4.733 4.470 -0.000 0.000 0.237 408 S C 0.550 175.178 174.600 0.046 0.000 0.966 408 S CA -0.693 57.546 58.200 0.066 0.000 1.017 408 S CB 0.209 63.462 63.200 0.088 0.000 0.780 408 S HN 0.293 nan 8.310 nan 0.000 0.476 409 A N 2.888 125.732 122.820 0.040 0.000 3.004 409 A HA 0.545 4.865 4.320 -0.000 0.000 0.286 409 A C 0.547 178.146 177.584 0.025 0.000 1.632 409 A CA -0.546 51.507 52.037 0.026 0.000 1.339 409 A CB -0.347 18.671 19.000 0.029 0.000 1.136 409 A HN 0.480 nan 8.150 nan 0.000 0.577 422 S N -0.545 115.147 115.700 -0.013 0.000 2.436 422 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 422 S C 1.879 176.477 174.600 -0.003 0.000 1.014 422 S CA 1.872 60.064 58.200 -0.014 0.000 0.950 422 S CB -0.137 63.058 63.200 -0.008 0.000 0.784 422 S HN 0.198 nan 8.310 nan 0.000 0.504 423 S N 0.856 116.562 115.700 0.010 0.000 2.368 423 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 423 S C 1.960 176.571 174.600 0.019 0.000 1.030 423 S CA 1.224 59.435 58.200 0.019 0.000 0.999 423 S CB -0.233 62.981 63.200 0.023 0.000 0.844 423 S HN 0.550 nan 8.310 nan 0.000 0.459 424 R N 0.799 121.307 120.500 0.012 0.000 2.148 424 R HA 0.132 4.472 4.340 -0.000 0.000 0.223 424 R C 2.401 178.721 176.300 0.033 0.000 1.088 424 R CA 0.950 57.061 56.100 0.018 0.000 0.985 424 R CB -0.024 30.276 30.300 -0.001 0.000 0.880 424 R HN 0.287 nan 8.270 nan 0.000 0.451 425 K N 0.372 120.780 120.400 0.013 0.000 2.057 425 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 425 K C 1.932 178.574 176.600 0.070 0.000 1.050 425 K CA 0.857 57.158 56.287 0.023 0.000 0.935 425 K CB -0.435 32.054 32.500 -0.018 0.000 0.715 425 K HN 0.126 nan 8.250 nan 0.000 0.439 426 L N 1.475 122.721 121.223 0.038 0.000 2.017 426 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 426 L C 2.295 179.196 176.870 0.052 0.000 1.073 426 L CA 1.959 56.821 54.840 0.038 0.000 0.745 426 L CB -0.933 41.139 42.059 0.022 0.000 0.894 426 L HN 0.162 nan 8.230 nan 0.000 0.432 427 A N -1.462 121.391 122.820 0.056 0.000 1.940 427 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 427 A C 2.273 179.893 177.584 0.060 0.000 1.176 427 A CA 1.905 53.972 52.037 0.051 0.000 0.631 427 A CB -1.086 17.944 19.000 0.049 0.000 0.814 427 A HN 0.747 nan 8.150 nan 0.000 0.446 428 H N -0.436 118.631 119.070 -0.005 0.000 2.290 428 H HA -0.037 4.519 4.556 -0.000 0.000 0.298 428 H C 1.826 177.148 175.328 -0.010 0.000 1.087 428 H CA 1.976 58.018 56.048 -0.009 0.000 1.291 428 H CB -0.277 29.476 29.762 -0.014 0.000 1.369 428 H HN 0.335 nan 8.280 nan 0.000 0.492 429 L N -0.510 120.713 121.223 -0.000 0.000 2.046 429 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 429 L C 2.261 179.090 176.870 -0.070 0.000 1.077 429 L CA 1.092 55.900 54.840 -0.053 0.000 0.747 429 L CB -0.256 41.820 42.059 0.028 0.000 0.896 429 L HN 0.371 nan 8.230 nan 0.000 0.432 430 L N 0.109 121.314 121.223 -0.030 0.000 2.083 430 L HA -0.264 4.076 4.340 -0.000 0.000 0.209 430 L C 2.185 179.028 176.870 -0.045 0.000 1.083 430 L CA 1.834 56.661 54.840 -0.021 0.000 0.752 430 L CB -1.012 41.050 42.059 0.006 0.000 0.899 430 L HN 0.329 nan 8.230 nan 0.000 0.433 431 N N -0.444 118.213 118.700 -0.072 0.000 2.188 431 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 431 N C 1.755 177.198 175.510 -0.112 0.000 1.018 431 N CA 1.259 54.259 53.050 -0.083 0.000 0.858 431 N CB 0.113 38.544 38.487 -0.094 0.000 0.989 431 N HN 0.501 nan 8.380 nan 0.000 0.426 432 A N 0.767 123.480 122.820 -0.178 0.000 1.902 432 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 432 A C 2.435 179.959 177.584 -0.100 0.000 1.181 432 A CA 1.231 53.166 52.037 -0.170 0.000 0.623 432 A CB -0.719 18.148 19.000 -0.221 0.000 0.818 432 A HN 0.189 nan 8.150 nan 0.000 0.443 433 V N -0.257 119.610 119.914 -0.078 0.000 2.515 433 V HA -0.180 3.939 4.120 -0.000 0.000 0.250 433 V C 2.670 178.749 176.094 -0.024 0.000 1.058 433 V CA 2.306 64.576 62.300 -0.051 0.000 1.064 433 V CB -1.106 30.691 31.823 -0.043 0.000 0.675 433 V HN 0.606 nan 8.190 nan 0.000 0.461 434 T N -0.549 113.991 114.554 -0.022 0.000 2.777 434 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 434 T C 1.832 176.539 174.700 0.013 0.000 1.040 434 T CA 1.594 63.693 62.100 -0.001 0.000 1.141 434 T CB -0.357 68.509 68.868 -0.003 0.000 0.868 434 T HN 0.609 nan 8.240 nan 0.000 0.444 435 D N 1.185 121.583 120.400 -0.003 0.000 2.178 435 D HA -0.083 4.557 4.640 -0.000 0.000 0.201 435 D C 2.240 178.578 176.300 0.064 0.000 0.980 435 D CA 1.120 55.130 54.000 0.017 0.000 0.842 435 D CB -0.001 40.784 40.800 -0.024 0.000 0.948 435 D HN 0.385 nan 8.370 nan 0.000 0.472 436 A N 0.874 123.717 122.820 0.038 0.000 1.898 436 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 436 A C 2.222 179.926 177.584 0.199 0.000 1.181 436 A CA 0.946 53.041 52.037 0.096 0.000 0.620 436 A CB -0.706 18.300 19.000 0.010 0.000 0.819 436 A HN 0.353 nan 8.150 nan 0.000 0.442 437 L N 0.047 121.331 121.223 0.100 0.000 2.046 437 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 437 L C 2.339 179.258 176.870 0.082 0.000 1.077 437 L CA 1.899 56.785 54.840 0.076 0.000 0.747 437 L CB -0.576 41.504 42.059 0.033 0.000 0.896 437 L HN 0.140 nan 8.230 nan 0.000 0.432 438 V N -0.987 118.979 119.914 0.087 0.000 2.332 438 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 438 V C 2.184 178.335 176.094 0.095 0.000 1.055 438 V CA 2.199 64.543 62.300 0.072 0.000 1.038 438 V CB -1.090 30.775 31.823 0.071 0.000 0.651 438 V HN 0.808 nan 8.190 nan 0.000 0.450 439 W N 0.611 121.898 121.300 -0.021 0.000 2.335 439 W HA -0.206 4.454 4.660 -0.000 0.000 0.311 439 W C 2.289 178.797 176.519 -0.018 0.000 1.213 439 W CA 2.199 59.532 57.345 -0.019 0.000 1.274 439 W CB -0.575 28.870 29.460 -0.024 0.000 1.148 439 W HN 0.046 nan 8.180 nan 0.000 0.498 440 V N 1.620 121.492 119.914 -0.069 0.000 2.324 440 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 440 V C 2.268 178.175 176.094 -0.311 0.000 1.060 440 V CA 2.298 64.397 62.300 -0.336 0.000 1.042 440 V CB -0.943 30.853 31.823 -0.045 0.000 0.650 440 V HN 0.270 nan 8.190 nan 0.000 0.450 441 I N 0.273 120.748 120.570 -0.158 0.000 2.493 441 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 441 I C 2.547 178.571 176.117 -0.155 0.000 1.160 441 I CA 1.235 62.464 61.300 -0.118 0.000 1.445 441 I CB -0.505 37.464 38.000 -0.051 0.000 1.086 441 I HN 0.295 nan 8.210 nan 0.000 0.433 442 A N 0.638 123.335 122.820 -0.205 0.000 1.968 442 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 442 A C 2.165 179.597 177.584 -0.254 0.000 1.169 442 A CA 1.152 53.074 52.037 -0.192 0.000 0.638 442 A CB -0.191 18.713 19.000 -0.160 0.000 0.812 442 A HN 0.173 nan 8.150 nan 0.000 0.446 443 K N 0.927 121.076 120.400 -0.419 0.000 2.365 443 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 443 K C 2.002 178.469 176.600 -0.221 0.000 1.045 443 K CA 1.276 57.337 56.287 -0.377 0.000 0.962 443 K CB -0.676 31.472 32.500 -0.586 0.000 0.759 443 K HN 0.660 nan 8.250 nan 0.000 0.469 444 S N 0.007 115.595 115.700 -0.185 0.000 2.507 444 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 444 S C 1.627 176.177 174.600 -0.084 0.000 0.988 444 S CA 0.933 59.066 58.200 -0.112 0.000 0.944 444 S CB -0.505 62.644 63.200 -0.085 0.000 0.762 444 S HN 0.424 nan 8.310 nan 0.000 0.526 445 G N 1.670 110.415 108.800 -0.092 0.000 2.189 445 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 445 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 445 G C 0.230 175.102 174.900 -0.046 0.000 0.975 445 G CA 0.497 45.559 45.100 -0.064 0.000 0.644 445 G HN 1.042 nan 8.290 nan 0.000 0.537 446 I N -0.698 119.845 120.570 -0.045 0.000 3.269 446 I HA 0.625 4.795 4.170 -0.000 0.000 0.287 446 I C 1.225 177.325 176.117 -0.028 0.000 1.152 446 I CA -0.138 61.143 61.300 -0.032 0.000 1.263 446 I CB 0.399 38.383 38.000 -0.028 0.000 1.439 446 I HN 0.307 nan 8.210 nan 0.000 0.637 447 S N 1.766 117.453 115.700 -0.020 0.000 2.559 447 S HA -0.077 4.393 4.470 -0.000 0.000 0.282 447 S C 1.308 175.899 174.600 -0.016 0.000 1.336 447 S CA 0.370 58.560 58.200 -0.016 0.000 1.037 447 S CB 0.761 63.953 63.200 -0.012 0.000 0.853 447 S HN 0.821 nan 8.310 nan 0.000 0.523 448 S N 1.562 117.254 115.700 -0.013 0.000 2.368 448 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 448 S C 1.890 176.485 174.600 -0.008 0.000 1.029 448 S CA 1.718 59.912 58.200 -0.011 0.000 0.988 448 S CB -0.666 62.530 63.200 -0.006 0.000 0.838 448 S HN 0.842 nan 8.310 nan 0.000 0.462 449 Q N 0.721 120.516 119.800 -0.007 0.000 2.119 449 Q HA -0.021 4.319 4.340 -0.000 0.000 0.201 449 Q C 2.058 178.054 176.000 -0.007 0.000 0.972 449 Q CA 1.630 57.430 55.803 -0.006 0.000 0.847 449 Q CB -0.430 28.305 28.738 -0.005 0.000 0.903 449 Q HN 0.438 nan 8.270 nan 0.000 0.433 450 Q N -0.219 119.575 119.800 -0.009 0.000 2.230 450 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 450 Q C 1.892 177.885 176.000 -0.011 0.000 0.963 450 Q CA 1.092 56.889 55.803 -0.010 0.000 0.866 450 Q CB 0.027 28.758 28.738 -0.012 0.000 0.931 450 Q HN 0.612 nan 8.270 nan 0.000 0.452 451 Q N -0.263 119.529 119.800 -0.013 0.000 2.083 451 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 451 Q C 2.193 178.188 176.000 -0.007 0.000 0.969 451 Q CA 1.328 57.122 55.803 -0.015 0.000 0.838 451 Q CB 0.127 28.853 28.738 -0.021 0.000 0.900 451 Q HN 0.231 nan 8.270 nan 0.000 0.436 452 S N 0.746 116.443 115.700 -0.004 0.000 2.356 452 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 452 S C 1.838 176.438 174.600 0.000 0.000 1.032 452 S CA 1.245 59.445 58.200 0.000 0.000 1.005 452 S CB -0.185 63.015 63.200 0.001 0.000 0.867 452 S HN 0.251 nan 8.310 nan 0.000 0.449 453 M N 1.908 121.506 119.600 -0.003 0.000 2.080 453 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 453 M C 2.014 178.312 176.300 -0.003 0.000 1.068 453 M CA 1.519 56.817 55.300 -0.004 0.000 1.109 453 M CB -0.364 32.232 32.600 -0.007 0.000 1.342 453 M HN 0.146 nan 8.290 nan 0.000 0.405 454 R N -0.431 120.068 120.500 -0.001 0.000 2.081 454 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 454 R C 2.110 178.418 176.300 0.014 0.000 1.131 454 R CA 1.866 57.970 56.100 0.006 0.000 0.960 454 R CB -0.671 29.632 30.300 0.005 0.000 0.856 454 R HN 0.448 nan 8.270 nan 0.000 0.436 455 L N 0.786 122.016 121.223 0.012 0.000 1.989 455 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 455 L C 2.297 179.179 176.870 0.020 0.000 1.071 455 L CA 2.354 57.206 54.840 0.019 0.000 0.749 455 L CB -0.883 41.185 42.059 0.015 0.000 0.890 455 L HN 0.266 nan 8.230 nan 0.000 0.431 456 A N -0.513 122.314 122.820 0.011 0.000 1.902 456 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 456 A C 2.142 179.724 177.584 -0.003 0.000 1.181 456 A CA 1.888 53.929 52.037 0.007 0.000 0.623 456 A CB -0.853 18.148 19.000 0.002 0.000 0.818 456 A HN 0.656 nan 8.150 nan 0.000 0.443 457 N N 0.139 118.833 118.700 -0.011 0.000 2.084 457 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 457 N C 1.760 177.245 175.510 -0.041 0.000 1.030 457 N CA 1.521 54.547 53.050 -0.039 0.000 0.849 457 N CB -0.449 38.014 38.487 -0.040 0.000 1.012 457 N HN 0.517 nan 8.380 nan 0.000 0.423 458 L N 0.947 122.185 121.223 0.026 0.000 1.994 458 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 458 L C 2.380 179.308 176.870 0.096 0.000 1.071 458 L CA 0.921 55.828 54.840 0.112 0.000 0.745 458 L CB -0.536 41.612 42.059 0.148 0.000 0.892 458 L HN 0.127 nan 8.230 nan 0.000 0.431 459 L N -0.975 120.285 121.223 0.061 0.000 2.083 459 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 459 L C 2.634 179.528 176.870 0.040 0.000 1.083 459 L CA 1.217 56.092 54.840 0.058 0.000 0.752 459 L CB -0.386 41.700 42.059 0.044 0.000 0.899 459 L HN 0.359 nan 8.230 nan 0.000 0.433 460 M N -0.603 118.999 119.600 0.003 0.000 2.358 460 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 460 M C 2.025 178.298 176.300 -0.044 0.000 1.064 460 M CA 1.358 56.655 55.300 -0.005 0.000 1.093 460 M CB -0.175 32.408 32.600 -0.029 0.000 1.401 460 M HN 0.298 nan 8.290 nan 0.000 0.440 461 L N -0.278 120.867 121.223 -0.129 0.000 2.395 461 L HA -0.105 4.235 4.340 -0.000 0.000 0.218 461 L C 2.063 178.960 176.870 0.045 0.000 1.130 461 L CA 0.353 55.040 54.840 -0.255 0.000 0.826 461 L CB -0.398 41.371 42.059 -0.483 0.000 0.941 461 L HN 0.354 nan 8.230 nan 0.000 0.451 462 L N -1.068 120.224 121.223 0.115 0.000 2.191 462 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 462 L C 2.606 179.570 176.870 0.157 0.000 1.103 462 L CA 0.757 55.685 54.840 0.148 0.000 0.769 462 L CB -0.461 41.667 42.059 0.116 0.000 0.908 462 L HN 0.197 nan 8.230 nan 0.000 0.438 463 S N -1.407 114.401 115.700 0.181 0.000 2.382 463 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 463 S C 1.804 176.528 174.600 0.206 0.000 1.027 463 S CA 0.895 59.203 58.200 0.181 0.000 0.991 463 S CB -0.347 62.960 63.200 0.177 0.000 0.823 463 S HN 0.540 nan 8.310 nan 0.000 0.469 464 H N -0.109 118.984 119.070 0.037 0.000 2.428 464 H HA 0.032 4.588 4.556 -0.000 0.000 0.296 464 H C 2.114 177.502 175.328 0.100 0.000 1.062 464 H CA 1.278 57.352 56.048 0.043 0.000 1.350 464 H CB -0.009 29.742 29.762 -0.019 0.000 1.403 464 H HN 0.240 nan 8.280 nan 0.000 0.533 465 V N 1.067 121.121 119.914 0.234 0.000 2.323 465 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 465 V C 2.538 178.700 176.094 0.113 0.000 1.041 465 V CA 1.655 64.055 62.300 0.167 0.000 1.025 465 V CB -0.414 31.507 31.823 0.164 0.000 0.656 465 V HN 0.203 nan 8.190 nan 0.000 0.451 466 R N -0.188 120.381 120.500 0.115 0.000 2.105 466 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 466 R C 2.399 178.737 176.300 0.064 0.000 1.135 466 R CA 1.813 57.958 56.100 0.074 0.000 0.967 466 R CB -0.872 29.479 30.300 0.085 0.000 0.861 466 R HN 0.695 nan 8.270 nan 0.000 0.442 467 H N -0.478 118.598 119.070 0.010 0.000 2.326 467 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 467 H C 1.510 176.831 175.328 -0.013 0.000 1.081 467 H CA 1.819 57.859 56.048 -0.015 0.000 1.334 467 H CB -0.029 29.703 29.762 -0.050 0.000 1.385 467 H HN 0.323 nan 8.280 nan 0.000 0.504 468 A N 0.097 122.979 122.820 0.103 0.000 1.972 468 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 468 A C 2.767 180.326 177.584 -0.043 0.000 1.169 468 A CA 1.726 53.792 52.037 0.048 0.000 0.635 468 A CB -0.818 18.246 19.000 0.106 0.000 0.810 468 A HN 0.522 nan 8.150 nan 0.000 0.446 469 S N 0.116 115.780 115.700 -0.060 0.000 2.368 469 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 469 S C 1.774 176.257 174.600 -0.195 0.000 1.029 469 S CA 1.648 59.763 58.200 -0.141 0.000 0.988 469 S CB -0.696 62.415 63.200 -0.148 0.000 0.838 469 S HN 0.748 nan 8.310 nan 0.000 0.462 470 N N 0.242 118.837 118.700 -0.175 0.000 2.244 470 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 470 N C 1.690 177.100 175.510 -0.167 0.000 1.016 470 N CA 0.911 53.853 53.050 -0.179 0.000 0.866 470 N CB 0.024 38.414 38.487 -0.162 0.000 0.980 470 N HN 0.291 nan 8.380 nan 0.000 0.430 471 K N 0.514 120.806 120.400 -0.179 0.000 2.103 471 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 471 K C 2.091 178.667 176.600 -0.040 0.000 1.052 471 K CA 0.738 56.957 56.287 -0.113 0.000 0.945 471 K CB -0.595 31.835 32.500 -0.117 0.000 0.722 471 K HN 0.198 nan 8.250 nan 0.000 0.443 472 G N 1.342 110.108 108.800 -0.057 0.000 2.408 472 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 472 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 472 G C 1.579 176.472 174.900 -0.012 0.000 1.150 472 G CA 0.377 45.465 45.100 -0.020 0.000 0.776 472 G HN 0.083 nan 8.290 nan 0.000 0.542 473 M N 0.377 119.911 119.600 -0.110 0.000 2.086 473 M HA -0.018 4.462 4.480 -0.000 0.000 0.261 473 M C 2.313 178.606 176.300 -0.013 0.000 1.067 473 M CA 1.191 56.424 55.300 -0.111 0.000 1.116 473 M CB -0.940 31.500 32.600 -0.266 0.000 1.348 473 M HN 0.394 nan 8.290 nan 0.000 0.407 474 E N -0.462 119.728 120.200 -0.017 0.000 2.077 474 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 474 E C 2.151 178.772 176.600 0.036 0.000 0.989 474 E CA 1.114 57.518 56.400 0.006 0.000 0.800 474 E CB -0.138 29.558 29.700 -0.008 0.000 0.746 474 E HN 0.471 nan 8.360 nan 0.000 0.452 475 H N 0.406 119.463 119.070 -0.022 0.000 2.389 475 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 475 H C 2.231 177.566 175.328 0.011 0.000 1.081 475 H CA 1.327 57.369 56.048 -0.011 0.000 1.345 475 H CB 0.053 29.803 29.762 -0.019 0.000 1.393 475 H HN 0.245 nan 8.280 nan 0.000 0.520 476 L N 0.867 122.205 121.223 0.192 0.000 2.056 476 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 476 L C 2.523 179.448 176.870 0.092 0.000 1.078 476 L CA 1.228 56.171 54.840 0.171 0.000 0.749 476 L CB -1.085 41.091 42.059 0.195 0.000 0.901 476 L HN 0.272 nan 8.230 nan 0.000 0.433 477 L N 0.073 121.337 121.223 0.068 0.000 2.012 477 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 477 L C 2.261 179.135 176.870 0.007 0.000 1.073 477 L CA 2.316 57.187 54.840 0.051 0.000 0.748 477 L CB -1.139 40.948 42.059 0.047 0.000 0.891 477 L HN 0.593 nan 8.230 nan 0.000 0.431 478 N N -1.399 117.276 118.700 -0.041 0.000 2.104 478 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 478 N C 1.857 177.317 175.510 -0.083 0.000 1.024 478 N CA 1.528 54.529 53.050 -0.081 0.000 0.853 478 N CB -0.038 38.357 38.487 -0.154 0.000 1.008 478 N HN 0.314 nan 8.380 nan 0.000 0.424 479 M N 1.192 120.733 119.600 -0.098 0.000 2.159 479 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 479 M C 2.189 178.489 176.300 0.001 0.000 1.063 479 M CA 1.240 56.510 55.300 -0.050 0.000 1.110 479 M CB -0.887 31.713 32.600 -0.001 0.000 1.374 479 M HN 0.237 nan 8.290 nan 0.000 0.411 480 K N 0.127 120.541 120.400 0.024 0.000 2.002 480 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 480 K C 2.052 178.661 176.600 0.014 0.000 1.048 480 K CA 1.861 58.168 56.287 0.034 0.000 0.930 480 K CB -0.090 32.442 32.500 0.053 0.000 0.714 480 K HN 0.333 nan 8.250 nan 0.000 0.438 481 C N 1.303 120.607 119.300 0.006 0.000 2.411 481 C HA -0.065 4.395 4.460 -0.000 0.000 0.279 481 C C 2.121 177.107 174.990 -0.007 0.000 1.288 481 C CA 0.952 59.970 59.018 0.000 0.000 1.764 481 C CB -0.646 27.092 27.740 -0.004 0.000 1.974 481 C HN 0.483 nan 8.230 nan 0.000 0.498 482 K N 0.281 120.673 120.400 -0.014 0.000 2.444 482 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 482 K C 0.238 176.832 176.600 -0.010 0.000 1.024 482 K CA 0.090 56.368 56.287 -0.015 0.000 1.077 482 K CB -0.206 32.279 32.500 -0.025 0.000 0.833 482 K HN 0.449 nan 8.250 nan 0.000 0.517 483 N N -0.006 118.690 118.700 -0.006 0.000 2.727 483 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 483 N C 0.244 175.750 175.510 -0.006 0.000 1.048 483 N CA 0.328 53.373 53.050 -0.008 0.000 0.714 483 N CB -1.272 37.207 38.487 -0.013 0.000 0.959 483 N HN -0.026 nan 8.380 nan 0.000 0.544 484 V N -1.156 118.759 119.914 0.002 0.000 3.129 484 V HA 0.015 4.135 4.120 -0.000 0.000 0.259 484 V C 0.924 177.032 176.094 0.023 0.000 1.116 484 V CA 1.255 63.561 62.300 0.010 0.000 1.127 484 V CB 0.091 31.920 31.823 0.010 0.000 0.742 484 V HN 0.393 nan 8.190 nan 0.000 0.474 485 V N -1.853 118.079 119.914 0.029 0.000 2.735 485 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 485 V C -2.515 173.559 176.094 -0.033 0.000 1.061 485 V CA -2.547 59.780 62.300 0.046 0.000 0.913 485 V CB 1.437 33.337 31.823 0.128 0.000 1.005 485 V HN 0.102 nan 8.190 nan 0.000 0.428 486 P HA 0.006 nan 4.420 nan 0.000 0.268 486 P C -0.102 176.917 177.300 -0.469 0.000 1.189 486 P CA 0.142 63.058 63.100 -0.306 0.000 0.771 486 P CB 0.533 31.994 31.700 -0.397 0.000 0.822 487 V N 3.304 122.995 119.914 -0.371 0.000 2.439 487 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 487 V C 0.014 175.887 176.094 -0.367 0.000 1.040 487 V CA 0.292 62.434 62.300 -0.264 0.000 1.002 487 V CB -1.203 30.539 31.823 -0.134 0.000 1.000 487 V HN 0.377 nan 8.190 nan 0.000 0.477 488 Y N 3.482 123.781 120.300 -0.003 0.000 2.478 488 Y HA 0.245 4.795 4.550 -0.000 0.000 0.329 488 Y C 1.178 177.060 175.900 -0.031 0.000 0.967 488 Y CA -0.791 57.300 58.100 -0.014 0.000 1.255 488 Y CB 1.087 39.539 38.460 -0.013 0.000 1.103 488 Y HN 0.628 nan 8.280 nan 0.000 0.497 489 D N 1.712 122.171 120.400 0.097 0.000 2.269 489 D HA -0.293 4.347 4.640 -0.000 0.000 0.191 489 D C 2.085 178.393 176.300 0.013 0.000 1.007 489 D CA 1.658 55.682 54.000 0.040 0.000 0.855 489 D CB -0.007 40.808 40.800 0.026 0.000 0.979 489 D HN 0.559 nan 8.370 nan 0.000 0.452 490 L N -0.133 121.088 121.223 -0.003 0.000 2.017 490 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 490 L C 2.344 179.128 176.870 -0.143 0.000 1.073 490 L CA 0.887 55.685 54.840 -0.070 0.000 0.745 490 L CB -0.249 41.759 42.059 -0.084 0.000 0.894 490 L HN 0.128 nan 8.230 nan 0.000 0.432 491 L N -0.214 120.938 121.223 -0.119 0.000 2.046 491 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 491 L C 2.296 179.089 176.870 -0.129 0.000 1.077 491 L CA 1.561 56.276 54.840 -0.207 0.000 0.747 491 L CB -0.581 41.427 42.059 -0.085 0.000 0.896 491 L HN 0.245 nan 8.230 nan 0.000 0.432 492 L N -0.242 120.976 121.223 -0.008 0.000 2.046 492 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 492 L C 2.436 179.304 176.870 -0.005 0.000 1.077 492 L CA 2.205 57.058 54.840 0.021 0.000 0.747 492 L CB -0.882 41.197 42.059 0.035 0.000 0.896 492 L HN 0.548 nan 8.230 nan 0.000 0.432 493 E N -1.061 119.115 120.200 -0.039 0.000 2.051 493 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 493 E C 2.093 178.660 176.600 -0.055 0.000 0.991 493 E CA 1.460 57.839 56.400 -0.035 0.000 0.799 493 E CB -0.039 29.635 29.700 -0.043 0.000 0.748 493 E HN 0.431 nan 8.360 nan 0.000 0.449 494 M N 0.388 119.870 119.600 -0.196 0.000 2.159 494 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 494 M C 2.424 178.742 176.300 0.030 0.000 1.063 494 M CA 0.906 56.013 55.300 -0.321 0.000 1.110 494 M CB -0.945 30.993 32.600 -1.103 0.000 1.374 494 M HN 0.254 nan 8.290 nan 0.000 0.411 495 L N 0.965 122.225 121.223 0.062 0.000 2.044 495 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 495 L C 2.049 179.067 176.870 0.246 0.000 1.075 495 L CA 1.768 56.798 54.840 0.316 0.000 0.747 495 L CB -0.824 41.380 42.059 0.243 0.000 0.903 495 L HN 0.201 nan 8.230 nan 0.000 0.435 496 N N 0.378 119.165 118.700 0.146 0.000 2.043 496 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 496 N C 1.852 177.449 175.510 0.144 0.000 1.037 496 N CA 1.759 54.883 53.050 0.123 0.000 0.851 496 N CB -0.587 37.946 38.487 0.077 0.000 1.027 496 N HN 0.537 nan 8.380 nan 0.000 0.422 497 A N 0.275 123.177 122.820 0.138 0.000 1.908 497 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 497 A C 2.083 179.769 177.584 0.170 0.000 1.181 497 A CA 1.992 54.106 52.037 0.127 0.000 0.627 497 A CB -1.100 17.960 19.000 0.100 0.000 0.818 497 A HN 0.541 nan 8.150 nan 0.000 0.445 498 H N 0.055 119.225 119.070 0.168 0.000 2.290 498 H HA -0.150 4.406 4.556 0.000 0.000 0.298 498 H C 2.093 177.489 175.328 0.114 0.000 1.087 498 H CA 3.023 59.177 56.048 0.177 0.000 1.291 498 H CB -0.127 29.804 29.762 0.280 0.000 1.369 498 H HN 0.312 nan 8.280 nan 0.000 0.492 499 V N -0.322 119.790 119.914 0.330 0.000 2.261 499 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 499 V C 1.667 177.834 176.094 0.121 0.000 1.047 499 V CA 1.320 63.751 62.300 0.220 0.000 1.015 499 V CB -1.012 30.908 31.823 0.161 0.000 0.642 499 V HN 0.206 nan 8.190 nan 0.000 0.446 500 L N 0.000 121.284 121.223 0.102 0.000 2.949 500 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 500 L CA 0.000 54.881 54.840 0.069 0.000 0.813 500 L CB 0.000 42.099 42.059 0.067 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502