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 1ybt_1_D DATA FIRST_RESID 291 DATA SEQUENCE AERXLATIXF TDIVGSTQHA AALGDDRWRD LLDNHDTIVC HEIQRFGGRE DATA SEQUENCE VNTAGDGFVA TFTSPSAAIA CADDIVDAVA ALGIEVRIGI HAGEVEVRDA DATA SEQUENCE SHGTDVAGVA VHIGARVCAL AGPSEVLVSS TVRDIVAGSR HRFAERGEQE DATA SEQUENCE LKGVPGRWRL CVLXRDD 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 291 A HA 0.000 nan 4.320 nan 0.000 0.244 291 A C 0.000 177.589 177.584 0.009 0.000 1.274 291 A CA 0.000 52.043 52.037 0.010 0.000 0.836 291 A CB 0.000 19.008 19.000 0.013 0.000 0.831 292 E N 1.348 121.551 120.200 0.005 0.000 2.259 292 E HA 0.417 4.767 4.350 -0.000 0.000 0.281 292 E C 0.170 176.775 176.600 0.009 0.000 1.027 292 E CA -0.654 55.749 56.400 0.005 0.000 0.838 292 E CB 1.391 31.091 29.700 -0.001 0.000 1.066 292 E HN 0.384 nan 8.360 nan 0.000 0.401 296 A N 2.245 125.058 122.820 -0.011 0.000 2.539 296 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 296 A C -0.824 176.754 177.584 -0.009 0.000 1.073 296 A CA -0.441 51.596 52.037 0.000 0.000 0.700 296 A CB 2.134 21.135 19.000 0.002 0.000 1.296 296 A HN 0.482 nan 8.150 nan 0.000 0.405 297 T N 2.960 117.536 114.554 0.036 0.000 2.749 297 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 297 T C 0.062 174.832 174.700 0.116 0.000 0.970 297 T CA -0.084 62.046 62.100 0.051 0.000 0.980 297 T CB 0.010 68.926 68.868 0.079 0.000 0.924 297 T HN 0.426 nan 8.240 nan 0.000 0.456 301 T N -1.123 113.616 114.554 0.309 0.000 2.906 301 T HA 0.843 5.193 4.350 -0.000 0.000 0.295 301 T C -1.827 173.034 174.700 0.269 0.000 1.075 301 T CA -0.557 61.696 62.100 0.255 0.000 1.005 301 T CB 2.815 71.821 68.868 0.229 0.000 1.136 301 T HN 0.555 nan 8.240 nan 0.000 0.498 302 D N 0.131 120.664 120.400 0.222 0.000 2.717 302 D HA 0.410 5.050 4.640 -0.000 0.000 0.223 302 D C -0.971 175.423 176.300 0.158 0.000 1.240 302 D CA -0.633 53.481 54.000 0.192 0.000 0.801 302 D CB 1.811 42.700 40.800 0.149 0.000 1.556 302 D HN 0.729 nan 8.370 nan 0.000 0.462 303 I N 1.981 122.627 120.570 0.126 0.000 2.441 303 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 303 I C 0.342 176.537 176.117 0.129 0.000 1.049 303 I CA -0.743 60.625 61.300 0.113 0.000 1.381 303 I CB 1.311 39.364 38.000 0.088 0.000 1.409 303 I HN 0.120 nan 8.210 nan 0.000 0.523 304 V N 6.188 126.179 119.914 0.129 0.000 2.521 304 V HA 0.198 4.318 4.120 -0.000 0.000 0.286 304 V C 1.176 177.320 176.094 0.084 0.000 1.034 304 V CA 0.443 62.799 62.300 0.093 0.000 1.045 304 V CB 0.533 32.407 31.823 0.086 0.000 0.974 304 V HN 1.137 nan 8.190 nan 0.000 0.480 305 G N 4.351 113.150 108.800 -0.001 0.000 2.249 305 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 305 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 305 G C 1.034 175.855 174.900 -0.130 0.000 1.036 305 G CA 0.760 45.789 45.100 -0.118 0.000 0.824 305 G HN 1.147 nan 8.290 nan 0.000 0.504 306 S N -1.286 114.415 115.700 0.002 0.000 2.383 306 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 306 S C 2.162 176.539 174.600 -0.371 0.000 1.030 306 S CA 2.322 60.500 58.200 -0.037 0.000 1.002 306 S CB -0.594 62.693 63.200 0.146 0.000 0.829 306 S HN 0.598 nan 8.310 nan 0.000 0.467 307 T N 2.243 116.649 114.554 -0.246 0.000 2.684 307 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 307 T C 1.951 176.465 174.700 -0.310 0.000 1.036 307 T CA 1.849 63.788 62.100 -0.268 0.000 1.148 307 T CB -0.469 68.306 68.868 -0.155 0.000 0.863 307 T HN 0.418 nan 8.240 nan 0.000 0.436 308 Q N 0.184 119.813 119.800 -0.285 0.000 2.172 308 Q HA -0.016 4.324 4.340 -0.000 0.000 0.200 308 Q C 2.186 178.014 176.000 -0.287 0.000 0.964 308 Q CA 1.154 56.795 55.803 -0.269 0.000 0.855 308 Q CB -0.457 28.123 28.738 -0.263 0.000 0.918 308 Q HN 0.609 nan 8.270 nan 0.000 0.444 309 H N -0.176 118.719 119.070 -0.291 0.000 2.357 309 H HA 0.082 4.637 4.556 -0.000 0.000 0.301 309 H C 1.786 176.869 175.328 -0.409 0.000 1.082 309 H CA 1.452 57.347 56.048 -0.254 0.000 1.342 309 H CB -0.228 29.446 29.762 -0.147 0.000 1.389 309 H HN 0.321 nan 8.280 nan 0.000 0.511 310 A N 0.795 123.153 122.820 -0.770 0.000 2.015 310 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 310 A C 2.586 179.978 177.584 -0.321 0.000 1.163 310 A CA 1.419 52.947 52.037 -0.848 0.000 0.646 310 A CB -0.474 17.731 19.000 -1.326 0.000 0.806 310 A HN 0.424 nan 8.150 nan 0.000 0.448 311 A N -0.586 122.084 122.820 -0.250 0.000 1.975 311 A HA 0.406 4.726 4.320 -0.000 0.000 0.215 311 A C 2.354 179.895 177.584 -0.072 0.000 1.170 311 A CA 1.388 53.344 52.037 -0.136 0.000 0.656 311 A CB -0.639 18.283 19.000 -0.130 0.000 0.821 311 A HN 0.876 nan 8.150 nan 0.000 0.449 312 A N -0.992 121.791 122.820 -0.061 0.000 1.970 312 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 312 A C 1.794 179.397 177.584 0.032 0.000 1.170 312 A CA 1.193 53.225 52.037 -0.008 0.000 0.645 312 A CB -0.246 18.759 19.000 0.007 0.000 0.816 312 A HN 0.353 nan 8.150 nan 0.000 0.447 313 L N -1.475 119.782 121.223 0.057 0.000 2.416 313 L HA 0.336 4.676 4.340 -0.000 0.000 0.216 313 L C 1.300 178.228 176.870 0.097 0.000 1.098 313 L CA 1.097 56.000 54.840 0.104 0.000 0.840 313 L CB -1.031 41.144 42.059 0.193 0.000 0.981 313 L HN 0.613 nan 8.230 nan 0.000 0.462 314 G N -0.342 108.501 108.800 0.072 0.000 2.758 314 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 314 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 314 G C 0.163 175.146 174.900 0.138 0.000 1.389 314 G CA -0.039 45.104 45.100 0.072 0.000 0.845 314 G HN 0.218 nan 8.290 nan 0.000 0.572 315 D N 0.155 120.628 120.400 0.122 0.000 2.116 315 D HA -0.074 4.566 4.640 -0.000 0.000 0.193 315 D C 2.070 178.469 176.300 0.165 0.000 0.998 315 D CA 1.828 55.930 54.000 0.170 0.000 0.836 315 D CB 0.063 40.931 40.800 0.113 0.000 0.951 315 D HN 0.558 nan 8.370 nan 0.000 0.449 316 D N 0.404 120.870 120.400 0.109 0.000 2.103 316 D HA -0.167 4.473 4.640 -0.000 0.000 0.190 316 D C 2.131 178.481 176.300 0.084 0.000 0.997 316 D CA 1.017 55.064 54.000 0.078 0.000 0.833 316 D CB -0.235 40.600 40.800 0.057 0.000 0.961 316 D HN 0.220 nan 8.370 nan 0.000 0.447 317 R N -0.064 120.502 120.500 0.109 0.000 2.115 317 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 317 R C 2.340 178.735 176.300 0.158 0.000 1.111 317 R CA 0.689 56.854 56.100 0.109 0.000 0.976 317 R CB -0.225 30.142 30.300 0.112 0.000 0.870 317 R HN 0.453 nan 8.270 nan 0.000 0.445 318 W N 1.687 122.995 121.300 0.014 0.000 2.379 318 W HA -0.173 4.487 4.660 -0.000 0.000 0.307 318 W C 1.431 177.959 176.519 0.014 0.000 1.200 318 W CA 0.945 58.298 57.345 0.014 0.000 1.297 318 W CB -0.026 29.449 29.460 0.025 0.000 1.140 318 W HN -0.056 nan 8.180 nan 0.000 0.507 319 R N 1.122 121.565 120.500 -0.096 0.000 2.127 319 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 319 R C 1.767 177.948 176.300 -0.199 0.000 1.134 319 R CA 2.207 58.188 56.100 -0.198 0.000 0.975 319 R CB -0.891 29.382 30.300 -0.045 0.000 0.865 319 R HN 0.150 nan 8.270 nan 0.000 0.447 320 D N -0.223 120.107 120.400 -0.117 0.000 2.078 320 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 320 D C 1.784 178.001 176.300 -0.138 0.000 0.990 320 D CA 0.950 54.896 54.000 -0.091 0.000 0.827 320 D CB -0.405 40.373 40.800 -0.037 0.000 0.975 320 D HN 0.053 nan 8.370 nan 0.000 0.451 321 L N 0.726 121.842 121.223 -0.178 0.000 2.043 321 L HA -0.144 4.195 4.340 -0.000 0.000 0.212 321 L C 2.043 178.733 176.870 -0.299 0.000 1.075 321 L CA 1.393 56.108 54.840 -0.208 0.000 0.752 321 L CB -0.861 41.083 42.059 -0.191 0.000 0.891 321 L HN -0.007 nan 8.230 nan 0.000 0.432 322 L N -0.537 120.363 121.223 -0.538 0.000 2.201 322 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 322 L C 2.116 178.896 176.870 -0.149 0.000 1.105 322 L CA 1.523 56.084 54.840 -0.464 0.000 0.775 322 L CB -0.858 40.772 42.059 -0.716 0.000 0.913 322 L HN 0.339 nan 8.230 nan 0.000 0.440 323 D N -1.211 119.107 120.400 -0.136 0.000 2.162 323 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 323 D C 1.749 178.033 176.300 -0.026 0.000 0.967 323 D CA 0.567 54.535 54.000 -0.053 0.000 0.840 323 D CB 0.018 40.785 40.800 -0.056 0.000 0.972 323 D HN 0.309 nan 8.370 nan 0.000 0.482 324 N N 0.488 119.164 118.700 -0.041 0.000 2.106 324 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 324 N C 1.780 177.289 175.510 -0.002 0.000 1.029 324 N CA 0.741 53.775 53.050 -0.026 0.000 0.848 324 N CB -0.719 37.749 38.487 -0.032 0.000 1.007 324 N HN 0.446 nan 8.380 nan 0.000 0.423 325 H N 1.118 120.137 119.070 -0.084 0.000 2.290 325 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 325 H C 0.630 175.926 175.328 -0.053 0.000 1.087 325 H CA 1.822 57.832 56.048 -0.065 0.000 1.291 325 H CB 0.065 29.790 29.762 -0.060 0.000 1.369 325 H HN 0.089 nan 8.280 nan 0.000 0.492 326 D N -0.345 120.083 120.400 0.046 0.000 2.117 326 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 326 D C 2.201 178.468 176.300 -0.055 0.000 0.987 326 D CA 1.834 55.875 54.000 0.069 0.000 0.829 326 D CB -0.433 40.529 40.800 0.269 0.000 0.961 326 D HN 0.369 nan 8.370 nan 0.000 0.460 327 T N 0.500 115.035 114.554 -0.031 0.000 2.708 327 T HA -0.090 4.259 4.350 -0.000 0.000 0.266 327 T C 2.119 176.780 174.700 -0.065 0.000 1.037 327 T CA 0.631 62.712 62.100 -0.030 0.000 1.146 327 T CB -0.249 68.602 68.868 -0.030 0.000 0.865 327 T HN 0.138 nan 8.240 nan 0.000 0.435 328 I N 0.712 121.215 120.570 -0.111 0.000 2.142 328 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 328 I C 2.501 178.518 176.117 -0.167 0.000 1.078 328 I CA 1.112 62.346 61.300 -0.109 0.000 1.343 328 I CB -0.460 37.471 38.000 -0.115 0.000 1.046 328 I HN 0.089 nan 8.210 nan 0.000 0.405 329 V N -0.026 119.646 119.914 -0.404 0.000 2.343 329 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 329 V C 2.575 178.401 176.094 -0.446 0.000 1.051 329 V CA 1.912 63.868 62.300 -0.573 0.000 1.036 329 V CB -0.654 30.460 31.823 -1.181 0.000 0.654 329 V HN 0.633 nan 8.190 nan 0.000 0.451 330 C N -0.479 118.600 119.300 -0.368 0.000 2.425 330 C HA -0.208 4.252 4.460 -0.000 0.000 0.277 330 C C 2.775 177.748 174.990 -0.029 0.000 1.280 330 C CA 1.413 60.355 59.018 -0.125 0.000 1.744 330 C CB -1.330 26.423 27.740 0.023 0.000 1.989 330 C HN 0.740 nan 8.230 nan 0.000 0.491 331 H N -0.148 118.871 119.070 -0.084 0.000 2.357 331 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 331 H C 2.126 177.457 175.328 0.005 0.000 1.082 331 H CA 2.101 58.126 56.048 -0.038 0.000 1.342 331 H CB -0.126 29.612 29.762 -0.039 0.000 1.389 331 H HN 0.415 nan 8.280 nan 0.000 0.511 332 E N 0.845 121.055 120.200 0.018 0.000 2.058 332 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 332 E C 2.573 179.286 176.600 0.187 0.000 0.997 332 E CA 1.213 57.679 56.400 0.109 0.000 0.801 332 E CB -0.309 29.445 29.700 0.090 0.000 0.746 332 E HN 0.536 nan 8.360 nan 0.000 0.450 333 I N 0.389 121.008 120.570 0.081 0.000 2.127 333 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 333 I C 2.455 178.607 176.117 0.058 0.000 1.075 333 I CA 1.455 62.829 61.300 0.124 0.000 1.334 333 I CB -0.386 37.608 38.000 -0.009 0.000 1.040 333 I HN 0.207 nan 8.210 nan 0.000 0.405 334 Q N 0.173 119.943 119.800 -0.050 0.000 2.030 334 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 334 Q C 2.436 178.368 176.000 -0.113 0.000 0.986 334 Q CA 1.363 57.109 55.803 -0.095 0.000 0.843 334 Q CB -0.249 28.412 28.738 -0.129 0.000 0.904 334 Q HN 0.356 nan 8.270 nan 0.000 0.420 335 R N 0.077 120.449 120.500 -0.214 0.000 2.113 335 R HA -0.161 4.179 4.340 -0.000 0.000 0.244 335 R C 1.630 177.749 176.300 -0.301 0.000 1.142 335 R CA 1.444 57.349 56.100 -0.326 0.000 0.953 335 R CB -0.365 29.679 30.300 -0.426 0.000 0.860 335 R HN 0.276 nan 8.270 nan 0.000 0.438 336 F N -0.460 119.506 119.950 0.027 0.000 2.664 336 F HA 0.221 4.748 4.527 -0.000 0.000 0.301 336 F C 1.427 177.346 175.800 0.200 0.000 1.126 336 F CA 0.576 58.651 58.000 0.125 0.000 1.373 336 F CB 0.294 39.395 39.000 0.168 0.000 1.042 336 F HN 0.256 nan 8.300 nan 0.000 0.535 337 G N 0.375 109.282 108.800 0.178 0.000 2.143 337 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 337 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 337 G C 0.650 175.506 174.900 -0.074 0.000 0.991 337 G CA -0.149 44.999 45.100 0.080 0.000 0.689 337 G HN 0.754 nan 8.290 nan 0.000 0.522 338 G N -0.997 107.613 108.800 -0.316 0.000 2.528 338 G HA2 0.642 4.602 3.960 -0.000 0.000 0.289 338 G HA3 0.642 4.602 3.960 -0.000 0.000 0.289 338 G C -0.095 174.472 174.900 -0.556 0.000 1.192 338 G CA -0.213 44.208 45.100 -1.132 0.000 0.921 338 G HN 0.632 nan 8.290 nan 0.000 0.512 339 R N 0.256 120.434 120.500 -0.537 0.000 2.476 339 R HA 0.265 4.605 4.340 -0.000 0.000 0.305 339 R C -0.578 175.592 176.300 -0.218 0.000 0.965 339 R CA -0.546 55.388 56.100 -0.276 0.000 0.867 339 R CB 1.559 31.733 30.300 -0.209 0.000 1.176 339 R HN 0.646 nan 8.270 nan 0.000 0.447 340 E N 3.669 123.799 120.200 -0.117 0.000 2.344 340 E HA 0.144 4.494 4.350 -0.000 0.000 0.270 340 E C -0.718 175.832 176.600 -0.084 0.000 1.021 340 E CA -0.428 55.941 56.400 -0.051 0.000 0.887 340 E CB 0.988 30.709 29.700 0.037 0.000 0.997 340 E HN 0.416 nan 8.360 nan 0.000 0.429 341 V N 1.940 121.795 119.914 -0.099 0.000 2.495 341 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 341 V C -0.267 175.771 176.094 -0.095 0.000 1.031 341 V CA -1.248 60.994 62.300 -0.098 0.000 0.871 341 V CB 1.449 33.204 31.823 -0.113 0.000 0.988 341 V HN 0.680 nan 8.190 nan 0.000 0.432 342 N N 2.885 121.550 118.700 -0.058 0.000 2.232 342 N HA 0.353 5.093 4.740 -0.000 0.000 0.251 342 N C 0.161 175.635 175.510 -0.060 0.000 1.242 342 N CA 1.599 54.623 53.050 -0.042 0.000 0.837 342 N CB 0.289 38.795 38.487 0.031 0.000 1.079 342 N HN 1.212 nan 8.380 nan 0.000 0.461 343 T N -2.986 111.524 114.554 -0.074 0.000 2.830 343 T HA 0.668 5.017 4.350 -0.000 0.000 0.322 343 T C -0.153 174.505 174.700 -0.070 0.000 1.501 343 T CA -0.622 61.439 62.100 -0.066 0.000 1.036 343 T CB 1.372 70.189 68.868 -0.084 0.000 1.379 343 T HN 0.337 nan 8.240 nan 0.000 0.493 344 A N 0.319 123.114 122.820 -0.042 0.000 2.358 344 A HA 0.695 5.015 4.320 -0.000 0.000 0.223 344 A C 1.296 178.867 177.584 -0.022 0.000 1.218 344 A CA 0.280 52.296 52.037 -0.036 0.000 0.942 344 A CB -0.085 18.902 19.000 -0.020 0.000 1.005 344 A HN 1.396 nan 8.150 nan 0.000 0.514 345 G N 0.382 109.174 108.800 -0.013 0.000 2.519 345 G HA2 0.346 4.306 3.960 -0.000 0.000 0.306 345 G HA3 0.346 4.306 3.960 -0.000 0.000 0.306 345 G C 0.407 175.314 174.900 0.012 0.000 0.965 345 G CA 0.564 45.672 45.100 0.014 0.000 1.291 345 G HN 0.281 nan 8.290 nan 0.000 0.450 346 D N 2.420 122.834 120.400 0.024 0.000 7.881 346 D HA -0.235 4.405 4.640 -0.000 0.000 0.219 346 D C 1.688 178.020 176.300 0.053 0.000 2.149 346 D CA 2.343 56.371 54.000 0.047 0.000 0.482 346 D CB -0.552 40.317 40.800 0.115 0.000 0.460 346 D HN 0.628 nan 8.370 nan 0.000 1.063 347 G N -2.157 106.696 108.800 0.089 0.000 2.651 347 G HA2 0.375 4.335 3.960 -0.000 0.000 0.260 347 G HA3 0.375 4.335 3.960 -0.000 0.000 0.260 347 G C -0.445 174.504 174.900 0.082 0.000 1.216 347 G CA -0.578 44.629 45.100 0.179 0.000 0.913 347 G HN 0.148 nan 8.290 nan 0.000 0.535 348 F N -1.095 118.928 119.950 0.121 0.000 2.425 348 F HA 0.567 5.094 4.527 0.000 0.000 0.331 348 F C 0.271 176.050 175.800 -0.036 0.000 1.085 348 F CA -0.324 57.703 58.000 0.045 0.000 1.028 348 F CB 2.470 41.496 39.000 0.043 0.000 1.177 348 F HN 0.170 nan 8.300 nan 0.000 0.487 349 V N 2.073 121.998 119.914 0.018 0.000 2.668 349 V HA 0.848 4.968 4.120 -0.000 0.000 0.304 349 V C -0.884 175.129 176.094 -0.135 0.000 1.071 349 V CA -0.842 61.306 62.300 -0.253 0.000 0.894 349 V CB 1.455 32.997 31.823 -0.468 0.000 1.008 349 V HN 0.930 nan 8.190 nan 0.000 0.425 350 A N 2.723 125.469 122.820 -0.124 0.000 2.549 350 A HA 0.961 5.281 4.320 -0.000 0.000 0.297 350 A C -0.283 177.239 177.584 -0.103 0.000 1.061 350 A CA -0.312 51.657 52.037 -0.113 0.000 0.690 350 A CB 2.145 21.093 19.000 -0.086 0.000 1.287 350 A HN 1.000 nan 8.150 nan 0.000 0.402 351 T N -1.246 113.174 114.554 -0.223 0.000 2.925 351 T HA 0.836 5.186 4.350 -0.000 0.000 0.285 351 T C -0.782 173.720 174.700 -0.329 0.000 1.021 351 T CA -0.426 61.609 62.100 -0.109 0.000 1.042 351 T CB 0.785 69.600 68.868 -0.089 0.000 1.037 351 T HN 0.429 nan 8.240 nan 0.000 0.481 352 F N 0.264 120.202 119.950 -0.020 0.000 2.569 352 F HA 0.413 4.940 4.527 -0.000 0.000 0.312 352 F C 1.617 177.416 175.800 -0.001 0.000 1.109 352 F CA -1.044 56.954 58.000 -0.003 0.000 0.919 352 F CB 2.317 41.319 39.000 0.005 0.000 1.211 352 F HN 0.827 nan 8.300 nan 0.000 0.446 353 T N -2.885 111.767 114.554 0.163 0.000 3.055 353 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 353 T C 0.715 175.483 174.700 0.114 0.000 1.111 353 T CA 0.638 62.798 62.100 0.100 0.000 1.118 353 T CB 0.005 68.910 68.868 0.062 0.000 0.909 353 T HN 0.357 nan 8.240 nan 0.000 0.501 354 S N 1.815 117.615 115.700 0.167 0.000 2.530 354 S HA 0.493 4.962 4.470 -0.000 0.000 0.322 354 S C -2.274 172.376 174.600 0.083 0.000 1.085 354 S CA -1.710 56.562 58.200 0.120 0.000 1.096 354 S CB 1.739 65.013 63.200 0.123 0.000 0.988 354 S HN -0.062 nan 8.310 nan 0.000 0.466 355 P HA 0.021 nan 4.420 nan 0.000 0.221 355 P C 1.261 178.533 177.300 -0.045 0.000 1.150 355 P CA 0.686 63.779 63.100 -0.012 0.000 0.800 355 P CB 0.198 31.903 31.700 0.008 0.000 0.787 356 S N -0.432 115.285 115.700 0.029 0.000 2.387 356 S HA -0.067 4.403 4.470 -0.000 0.000 0.226 356 S C 2.027 176.633 174.600 0.011 0.000 1.026 356 S CA 1.192 59.445 58.200 0.089 0.000 0.972 356 S CB -0.898 62.400 63.200 0.163 0.000 0.814 356 S HN 0.126 nan 8.310 nan 0.000 0.477 357 A N 1.444 124.263 122.820 -0.001 0.000 1.933 357 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 357 A C 2.302 179.605 177.584 -0.467 0.000 1.175 357 A CA 1.682 53.712 52.037 -0.012 0.000 0.628 357 A CB -0.957 18.157 19.000 0.191 0.000 0.814 357 A HN 0.508 nan 8.150 nan 0.000 0.444 358 A N -0.050 122.328 122.820 -0.737 0.000 1.902 358 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 358 A C 2.122 179.288 177.584 -0.698 0.000 1.181 358 A CA 1.501 52.798 52.037 -1.233 0.000 0.623 358 A CB -0.562 17.965 19.000 -0.789 0.000 0.818 358 A HN 0.489 nan 8.150 nan 0.000 0.443 359 I N -0.317 119.974 120.570 -0.465 0.000 2.202 359 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 359 I C 2.963 178.805 176.117 -0.458 0.000 1.091 359 I CA 1.084 62.124 61.300 -0.434 0.000 1.368 359 I CB -0.315 37.337 38.000 -0.579 0.000 1.058 359 I HN 0.348 nan 8.210 nan 0.000 0.410 360 A N -0.417 122.152 122.820 -0.418 0.000 1.933 360 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 360 A C 2.509 179.579 177.584 -0.857 0.000 1.175 360 A CA 1.802 53.614 52.037 -0.374 0.000 0.628 360 A CB -1.251 17.706 19.000 -0.073 0.000 0.814 360 A HN 0.633 nan 8.150 nan 0.000 0.444 361 C N -0.741 117.849 119.300 -1.185 0.000 2.453 361 C HA 0.131 4.591 4.460 -0.000 0.000 0.277 361 C C 3.148 177.790 174.990 -0.580 0.000 1.262 361 C CA 1.181 59.418 59.018 -1.302 0.000 1.718 361 C CB -1.307 25.932 27.740 -0.835 0.000 2.031 361 C HN 0.680 nan 8.230 nan 0.000 0.480 362 A N 0.025 122.583 122.820 -0.437 0.000 1.908 362 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 362 A C 1.860 179.327 177.584 -0.194 0.000 1.181 362 A CA 2.479 54.372 52.037 -0.241 0.000 0.627 362 A CB -1.147 17.740 19.000 -0.189 0.000 0.818 362 A HN 0.752 nan 8.150 nan 0.000 0.445 363 D N -0.696 119.568 120.400 -0.227 0.000 2.123 363 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 363 D C 1.677 177.913 176.300 -0.106 0.000 0.992 363 D CA 1.587 55.500 54.000 -0.145 0.000 0.833 363 D CB -0.133 40.588 40.800 -0.131 0.000 0.954 363 D HN 0.411 nan 8.370 nan 0.000 0.455 364 D N -0.540 119.771 120.400 -0.148 0.000 2.149 364 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 364 D C 2.263 178.542 176.300 -0.036 0.000 0.972 364 D CA 0.462 54.431 54.000 -0.051 0.000 0.835 364 D CB 0.037 40.844 40.800 0.013 0.000 0.966 364 D HN 0.355 nan 8.370 nan 0.000 0.476 365 I N 0.341 120.863 120.570 -0.080 0.000 2.226 365 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 365 I C 2.514 178.616 176.117 -0.026 0.000 1.100 365 I CA 0.453 61.719 61.300 -0.057 0.000 1.374 365 I CB -0.068 37.881 38.000 -0.086 0.000 1.057 365 I HN -0.114 nan 8.210 nan 0.000 0.413 366 V N 0.790 120.690 119.914 -0.024 0.000 2.287 366 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 366 V C 2.092 178.192 176.094 0.010 0.000 1.053 366 V CA 2.108 64.410 62.300 0.002 0.000 1.027 366 V CB -0.599 31.222 31.823 -0.004 0.000 0.646 366 V HN 0.427 nan 8.190 nan 0.000 0.447 367 D N -0.016 120.386 120.400 0.003 0.000 2.117 367 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 367 D C 2.240 178.550 176.300 0.016 0.000 0.982 367 D CA 1.567 55.574 54.000 0.012 0.000 0.828 367 D CB -0.277 40.530 40.800 0.012 0.000 0.967 367 D HN 0.433 nan 8.370 nan 0.000 0.464 368 A N 1.030 123.859 122.820 0.014 0.000 1.883 368 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 368 A C 2.469 180.059 177.584 0.010 0.000 1.186 368 A CA 2.206 54.251 52.037 0.013 0.000 0.624 368 A CB -0.893 18.115 19.000 0.014 0.000 0.822 368 A HN 0.243 nan 8.150 nan 0.000 0.444 369 V N -2.713 117.211 119.914 0.017 0.000 2.809 369 V HA 0.102 4.222 4.120 -0.000 0.000 0.256 369 V C 2.369 178.490 176.094 0.044 0.000 1.080 369 V CA 1.530 63.856 62.300 0.043 0.000 1.102 369 V CB -1.269 30.616 31.823 0.103 0.000 0.705 369 V HN 0.534 nan 8.190 nan 0.000 0.475 370 A N 0.834 123.676 122.820 0.037 0.000 2.024 370 A HA 0.010 4.329 4.320 -0.000 0.000 0.220 370 A C 2.491 180.090 177.584 0.026 0.000 1.164 370 A CA 2.132 54.189 52.037 0.035 0.000 0.643 370 A CB -0.947 18.070 19.000 0.029 0.000 0.806 370 A HN 1.055 nan 8.150 nan 0.000 0.451 371 A N -0.100 122.732 122.820 0.019 0.000 1.978 371 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 371 A C 1.904 179.493 177.584 0.009 0.000 1.170 371 A CA 1.449 53.493 52.037 0.012 0.000 0.636 371 A CB -0.534 18.469 19.000 0.006 0.000 0.810 371 A HN 0.519 nan 8.150 nan 0.000 0.448 372 L N -1.215 120.014 121.223 0.010 0.000 2.610 372 L HA 0.182 4.522 4.340 -0.000 0.000 0.232 372 L C 1.668 178.535 176.870 -0.006 0.000 1.149 372 L CA 0.466 55.306 54.840 -0.000 0.000 0.872 372 L CB -0.470 41.588 42.059 -0.001 0.000 0.992 372 L HN 0.576 nan 8.230 nan 0.000 0.447 373 G N 1.326 110.132 108.800 0.010 0.000 2.159 373 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.256 373 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.256 373 G C 0.268 175.182 174.900 0.023 0.000 0.977 373 G CA 0.499 45.610 45.100 0.018 0.000 0.652 373 G HN 0.482 nan 8.290 nan 0.000 0.531 374 I N -3.324 117.256 120.570 0.017 0.000 3.023 374 I HA 0.951 5.121 4.170 -0.000 0.000 0.312 374 I C -0.186 175.986 176.117 0.093 0.000 1.056 374 I CA -1.478 59.854 61.300 0.052 0.000 1.033 374 I CB 1.785 39.774 38.000 -0.018 0.000 1.233 374 I HN -0.003 nan 8.210 nan 0.000 0.462 375 E N 1.212 121.490 120.200 0.129 0.000 2.263 375 E HA 0.709 5.059 4.350 -0.000 0.000 0.264 375 E C -1.518 175.153 176.600 0.118 0.000 0.923 375 E CA -0.984 55.480 56.400 0.106 0.000 0.802 375 E CB 3.164 32.919 29.700 0.092 0.000 1.228 375 E HN 0.430 nan 8.360 nan 0.000 0.417 376 V N 1.274 121.251 119.914 0.105 0.000 2.962 376 V HA 0.526 4.646 4.120 -0.000 0.000 0.313 376 V C -1.328 174.823 176.094 0.096 0.000 1.099 376 V CA -0.665 61.708 62.300 0.121 0.000 0.971 376 V CB 2.079 33.994 31.823 0.154 0.000 1.028 376 V HN 0.695 nan 8.190 nan 0.000 0.430 377 R N 4.747 125.308 120.500 0.101 0.000 2.637 377 R HA 0.835 5.175 4.340 -0.000 0.000 0.291 377 R C -1.682 174.675 176.300 0.095 0.000 0.963 377 R CA -0.718 55.430 56.100 0.081 0.000 0.901 377 R CB 1.829 32.170 30.300 0.068 0.000 1.160 377 R HN 0.585 nan 8.270 nan 0.000 0.457 378 I N 1.561 122.177 120.570 0.077 0.000 2.619 378 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 378 I C -0.347 175.819 176.117 0.080 0.000 1.100 378 I CA -1.095 60.260 61.300 0.090 0.000 1.043 378 I CB 2.625 40.661 38.000 0.060 0.000 1.239 378 I HN 0.924 nan 8.210 nan 0.000 0.420 379 G N 6.323 115.195 108.800 0.120 0.000 2.513 379 G HA2 0.839 4.799 3.960 -0.000 0.000 0.317 379 G HA3 0.839 4.799 3.960 -0.000 0.000 0.317 379 G C -1.143 173.856 174.900 0.166 0.000 1.277 379 G CA -0.433 44.724 45.100 0.095 0.000 0.955 379 G HN 0.453 nan 8.290 nan 0.000 0.484 380 I N 1.010 121.651 120.570 0.119 0.000 2.582 380 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 380 I C -0.792 175.424 176.117 0.164 0.000 1.066 380 I CA -0.903 60.481 61.300 0.140 0.000 1.053 380 I CB 2.728 40.755 38.000 0.045 0.000 1.241 380 I HN 0.624 nan 8.210 nan 0.000 0.421 381 H N 4.206 123.317 119.070 0.069 0.000 3.012 381 H HA 0.833 5.389 4.556 -0.000 0.000 0.367 381 H C -1.755 173.600 175.328 0.045 0.000 1.211 381 H CA -0.665 55.392 56.048 0.016 0.000 1.139 381 H CB 2.112 31.844 29.762 -0.051 0.000 1.838 381 H HN 0.674 nan 8.280 nan 0.000 0.550 382 A N 2.155 124.546 122.820 -0.714 0.000 2.356 382 A HA 0.808 5.128 4.320 -0.000 0.000 0.310 382 A C -0.458 176.737 177.584 -0.649 0.000 1.075 382 A CA 0.069 51.821 52.037 -0.475 0.000 0.746 382 A CB 1.071 19.957 19.000 -0.191 0.000 1.221 382 A HN 1.084 nan 8.150 nan 0.000 0.443 383 G N 0.277 108.880 108.800 -0.328 0.000 2.550 383 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 383 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 383 G C -1.387 173.494 174.900 -0.031 0.000 1.402 383 G CA -0.589 44.429 45.100 -0.136 0.000 0.784 383 G HN 0.807 nan 8.290 nan 0.000 0.482 384 E N -0.672 119.541 120.200 0.022 0.000 2.313 384 E HA 0.508 4.858 4.350 -0.000 0.000 0.276 384 E C -0.044 176.580 176.600 0.040 0.000 1.031 384 E CA -0.510 55.907 56.400 0.030 0.000 0.857 384 E CB 1.255 30.980 29.700 0.041 0.000 1.040 384 E HN 0.736 nan 8.360 nan 0.000 0.408 385 V N 0.575 120.507 119.914 0.030 0.000 3.114 385 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 385 V C -0.872 175.238 176.094 0.026 0.000 1.168 385 V CA -1.110 61.211 62.300 0.035 0.000 1.015 385 V CB 1.842 33.683 31.823 0.029 0.000 1.050 385 V HN 0.675 nan 8.190 nan 0.000 0.433 386 E N 1.408 121.625 120.200 0.029 0.000 2.194 386 E HA 0.569 4.919 4.350 -0.000 0.000 0.284 386 E C -0.941 175.667 176.600 0.013 0.000 1.035 386 E CA -0.446 55.968 56.400 0.023 0.000 0.836 386 E CB 1.916 31.633 29.700 0.029 0.000 1.070 386 E HN 0.578 nan 8.360 nan 0.000 0.401 387 V N 4.133 124.050 119.914 0.005 0.000 2.630 387 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 387 V C -0.096 175.994 176.094 -0.006 0.000 1.046 387 V CA -0.789 61.508 62.300 -0.006 0.000 0.934 387 V CB 1.566 33.380 31.823 -0.014 0.000 1.003 387 V HN 0.659 nan 8.190 nan 0.000 0.451 388 R N 1.885 122.377 120.500 -0.013 0.000 2.575 388 R HA 0.341 4.681 4.340 -0.000 0.000 0.292 388 R C -1.565 174.708 176.300 -0.045 0.000 1.246 388 R CA -0.671 55.421 56.100 -0.014 0.000 0.973 388 R CB 1.574 31.881 30.300 0.011 0.000 1.187 388 R HN 0.635 nan 8.270 nan 0.000 0.478 389 D N 2.442 122.807 120.400 -0.059 0.000 2.316 389 D HA 0.462 5.102 4.640 -0.000 0.000 0.245 389 D C -0.533 175.692 176.300 -0.125 0.000 1.171 389 D CA 0.148 54.090 54.000 -0.095 0.000 0.856 389 D CB 1.411 42.167 40.800 -0.073 0.000 1.090 389 D HN 0.591 nan 8.370 nan 0.000 0.476 390 A N 2.278 124.956 122.820 -0.236 0.000 2.578 390 A HA 0.550 4.870 4.320 -0.000 0.000 0.255 390 A C 1.094 178.517 177.584 -0.268 0.000 1.251 390 A CA 0.109 51.975 52.037 -0.285 0.000 0.882 390 A CB 0.606 19.274 19.000 -0.553 0.000 1.416 390 A HN 0.473 nan 8.150 nan 0.000 0.462 391 S N -1.139 114.437 115.700 -0.206 0.000 2.456 391 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 391 S C 1.367 175.909 174.600 -0.097 0.000 1.035 391 S CA 1.260 59.398 58.200 -0.104 0.000 0.940 391 S CB -0.818 62.369 63.200 -0.022 0.000 0.799 391 S HN 0.996 nan 8.310 nan 0.000 0.508 392 H N 0.878 119.937 119.070 -0.018 0.000 2.555 392 H HA 0.549 5.105 4.556 -0.000 0.000 0.269 392 H C 0.980 176.292 175.328 -0.027 0.000 0.988 392 H CA 0.188 56.223 56.048 -0.021 0.000 1.178 392 H CB -0.461 29.289 29.762 -0.019 0.000 1.373 392 H HN 0.642 nan 8.280 nan 0.000 0.588 393 G N -0.916 107.655 108.800 -0.381 0.000 2.315 393 G HA2 0.114 4.074 3.960 -0.000 0.000 0.296 393 G HA3 0.114 4.074 3.960 -0.000 0.000 0.296 393 G C -1.159 173.556 174.900 -0.309 0.000 1.289 393 G CA -0.501 44.464 45.100 -0.225 0.000 0.996 393 G HN 0.358 nan 8.290 nan 0.000 0.487 394 T N 1.105 115.566 114.554 -0.155 0.000 2.823 394 T HA 0.663 5.012 4.350 -0.000 0.000 0.279 394 T C -1.228 173.439 174.700 -0.055 0.000 0.998 394 T CA -0.350 61.678 62.100 -0.119 0.000 0.994 394 T CB 1.730 70.538 68.868 -0.099 0.000 0.960 394 T HN 0.508 nan 8.240 nan 0.000 0.448 395 D N 1.234 121.620 120.400 -0.023 0.000 2.350 395 D HA 0.653 5.293 4.640 -0.000 0.000 0.245 395 D C -0.915 175.380 176.300 -0.008 0.000 1.036 395 D CA -0.206 53.800 54.000 0.010 0.000 0.848 395 D CB 1.851 42.691 40.800 0.066 0.000 1.307 395 D HN 0.197 nan 8.370 nan 0.000 0.469 396 V N 1.115 121.021 119.914 -0.015 0.000 2.709 396 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 396 V C -0.617 175.476 176.094 -0.002 0.000 1.062 396 V CA -0.467 61.826 62.300 -0.013 0.000 0.901 396 V CB 1.730 33.534 31.823 -0.033 0.000 1.003 396 V HN 0.750 nan 8.190 nan 0.000 0.425 397 A N 2.907 125.734 122.820 0.012 0.000 2.566 397 A HA 1.073 5.393 4.320 -0.000 0.000 0.292 397 A C -0.153 177.458 177.584 0.044 0.000 1.112 397 A CA -0.137 51.912 52.037 0.020 0.000 0.707 397 A CB 2.009 21.032 19.000 0.037 0.000 1.302 397 A HN 2.245 nan 8.150 nan 0.000 0.409 398 G N -1.570 107.274 108.800 0.073 0.000 2.357 398 G HA2 0.390 4.350 3.960 -0.000 0.000 0.643 398 G HA3 0.390 4.350 3.960 -0.000 0.000 0.643 398 G C 0.552 175.568 174.900 0.193 0.000 1.358 398 G CA 0.229 45.402 45.100 0.121 0.000 0.986 398 G HN 2.064 nan 8.290 nan 0.000 0.620 399 V N 0.711 120.746 119.914 0.201 0.000 2.392 399 V HA 0.037 4.157 4.120 -0.000 0.000 0.249 399 V C 2.990 179.170 176.094 0.143 0.000 1.059 399 V CA 3.553 65.980 62.300 0.211 0.000 1.051 399 V CB -0.908 30.998 31.823 0.138 0.000 0.658 399 V HN 2.329 nan 8.190 nan 0.000 0.455 400 A N -0.436 122.467 122.820 0.138 0.000 1.940 400 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 400 A C 2.354 180.042 177.584 0.172 0.000 1.176 400 A CA 2.301 54.451 52.037 0.188 0.000 0.631 400 A CB -0.849 18.238 19.000 0.144 0.000 0.814 400 A HN 0.551 nan 8.150 nan 0.000 0.446 401 V N -0.382 119.591 119.914 0.099 0.000 2.427 401 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 401 V C 2.371 178.405 176.094 -0.099 0.000 1.051 401 V CA 1.946 64.309 62.300 0.104 0.000 1.048 401 V CB -1.050 30.768 31.823 -0.010 0.000 0.666 401 V HN 0.657 nan 8.190 nan 0.000 0.456 402 H N -0.493 118.564 119.070 -0.021 0.000 2.395 402 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 402 H C 2.398 177.562 175.328 -0.273 0.000 1.070 402 H CA 1.704 57.676 56.048 -0.126 0.000 1.356 402 H CB 0.020 29.731 29.762 -0.084 0.000 1.401 402 H HN 0.371 nan 8.280 nan 0.000 0.524 403 I N 0.317 120.758 120.570 -0.214 0.000 2.179 403 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 403 I C 2.844 178.650 176.117 -0.518 0.000 1.088 403 I CA 1.129 62.127 61.300 -0.502 0.000 1.357 403 I CB -0.592 36.886 38.000 -0.870 0.000 1.051 403 I HN 0.216 nan 8.210 nan 0.000 0.409 404 G N 0.762 109.325 108.800 -0.395 0.000 2.491 404 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 404 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 404 G C 1.861 176.019 174.900 -1.238 0.000 1.180 404 G CA 1.003 45.790 45.100 -0.522 0.000 0.774 404 G HN 0.503 nan 8.290 nan 0.000 0.562 405 A N 0.337 122.168 122.820 -1.649 0.000 1.940 405 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 405 A C 2.433 179.717 177.584 -0.499 0.000 1.176 405 A CA 2.114 53.469 52.037 -1.137 0.000 0.631 405 A CB -0.376 18.272 19.000 -0.587 0.000 0.814 405 A HN 0.294 nan 8.150 nan 0.000 0.446 406 R N -0.607 119.653 120.500 -0.400 0.000 2.075 406 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 406 R C 2.005 178.172 176.300 -0.221 0.000 1.126 406 R CA 1.525 57.474 56.100 -0.252 0.000 0.963 406 R CB -0.875 29.277 30.300 -0.247 0.000 0.858 406 R HN 0.328 nan 8.270 nan 0.000 0.435 407 V N -0.349 119.403 119.914 -0.270 0.000 2.343 407 V HA -0.331 3.788 4.120 -0.000 0.000 0.247 407 V C 2.490 178.519 176.094 -0.108 0.000 1.051 407 V CA 1.848 64.043 62.300 -0.176 0.000 1.036 407 V CB -0.582 31.135 31.823 -0.176 0.000 0.654 407 V HN 0.562 nan 8.190 nan 0.000 0.451 408 C N 0.562 119.782 119.300 -0.133 0.000 2.413 408 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 408 C C 3.107 178.081 174.990 -0.026 0.000 1.228 408 C CA 1.045 60.040 59.018 -0.038 0.000 1.731 408 C CB -1.254 26.483 27.740 -0.004 0.000 2.042 408 C HN 0.585 nan 8.230 nan 0.000 0.468 409 A N 0.060 122.845 122.820 -0.059 0.000 1.978 409 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 409 A C 2.077 179.647 177.584 -0.024 0.000 1.170 409 A CA 1.788 53.805 52.037 -0.033 0.000 0.636 409 A CB -0.671 18.300 19.000 -0.048 0.000 0.810 409 A HN 0.716 nan 8.150 nan 0.000 0.448 410 L N -0.724 120.478 121.223 -0.036 0.000 2.554 410 L HA 0.137 4.477 4.340 -0.000 0.000 0.226 410 L C 1.341 178.209 176.870 -0.003 0.000 1.137 410 L CA -0.012 54.816 54.840 -0.020 0.000 0.863 410 L CB -0.410 41.633 42.059 -0.027 0.000 0.985 410 L HN 0.382 nan 8.230 nan 0.000 0.451 411 A N 0.210 123.031 122.820 0.002 0.000 2.388 411 A HA 0.541 4.861 4.320 -0.000 0.000 0.257 411 A C 0.624 178.222 177.584 0.023 0.000 1.095 411 A CA 0.084 52.132 52.037 0.018 0.000 0.791 411 A CB 0.286 19.302 19.000 0.028 0.000 1.029 411 A HN 0.208 nan 8.150 nan 0.000 0.489 412 G N 0.970 109.785 108.800 0.025 0.000 2.580 412 G HA2 0.537 4.497 3.960 -0.000 0.000 0.278 412 G HA3 0.537 4.497 3.960 -0.000 0.000 0.278 412 G C -2.827 172.092 174.900 0.032 0.000 1.212 412 G CA -1.530 43.585 45.100 0.025 0.000 0.939 412 G HN 0.527 nan 8.290 nan 0.000 0.513 413 P HA 0.139 nan 4.420 nan 0.000 0.265 413 P C 0.381 177.705 177.300 0.040 0.000 1.193 413 P CA 0.485 63.610 63.100 0.042 0.000 0.765 413 P CB 0.997 32.721 31.700 0.040 0.000 0.823 414 S N -0.693 115.034 115.700 0.046 0.000 3.476 414 S HA -0.230 4.240 4.470 -0.000 0.000 0.309 414 S C 0.255 174.870 174.600 0.025 0.000 1.222 414 S CA 1.111 59.332 58.200 0.036 0.000 0.922 414 S CB -1.562 61.657 63.200 0.032 0.000 1.023 414 S HN 0.680 nan 8.310 nan 0.000 0.591 415 E N -0.150 120.067 120.200 0.029 0.000 2.207 415 E HA 0.541 4.891 4.350 -0.000 0.000 0.270 415 E C -0.725 175.891 176.600 0.026 0.000 0.927 415 E CA -0.712 55.702 56.400 0.025 0.000 0.799 415 E CB 1.489 31.207 29.700 0.029 0.000 1.172 415 E HN 0.098 nan 8.360 nan 0.000 0.404 416 V N 4.723 124.650 119.914 0.022 0.000 2.313 416 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 416 V C -0.648 175.480 176.094 0.057 0.000 1.017 416 V CA -0.634 61.681 62.300 0.024 0.000 0.823 416 V CB 0.979 32.797 31.823 -0.009 0.000 1.010 416 V HN 0.501 nan 8.190 nan 0.000 0.443 417 L N 6.246 127.502 121.223 0.055 0.000 2.309 417 L HA 0.748 5.088 4.340 -0.000 0.000 0.282 417 L C -0.371 176.534 176.870 0.058 0.000 1.036 417 L CA 0.148 55.025 54.840 0.062 0.000 0.806 417 L CB 1.804 43.884 42.059 0.035 0.000 1.220 417 L HN 0.410 nan 8.230 nan 0.000 0.429 418 V N 3.260 123.211 119.914 0.061 0.000 2.823 418 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 418 V C -0.241 175.850 176.094 -0.005 0.000 1.072 418 V CA -0.465 61.849 62.300 0.023 0.000 0.937 418 V CB 2.691 34.517 31.823 0.005 0.000 1.013 418 V HN 0.957 nan 8.190 nan 0.000 0.430 419 S N 2.130 117.846 115.700 0.027 0.000 2.603 419 S HA 0.152 4.622 4.470 -0.000 0.000 0.268 419 S C 1.408 176.032 174.600 0.040 0.000 1.317 419 S CA 0.228 58.473 58.200 0.074 0.000 1.012 419 S CB 1.338 64.643 63.200 0.175 0.000 0.926 419 S HN 1.192 nan 8.310 nan 0.000 0.539 420 S N 1.265 117.013 115.700 0.081 0.000 2.442 420 S HA -0.126 4.344 4.470 -0.000 0.000 0.236 420 S C 1.576 176.192 174.600 0.026 0.000 1.007 420 S CA 1.320 59.524 58.200 0.007 0.000 0.965 420 S CB -1.435 61.785 63.200 0.032 0.000 0.773 420 S HN 0.806 nan 8.310 nan 0.000 0.504 421 T N 2.225 116.864 114.554 0.142 0.000 2.746 421 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 421 T C 1.862 176.582 174.700 0.034 0.000 1.039 421 T CA 1.434 63.615 62.100 0.135 0.000 1.142 421 T CB -0.568 68.462 68.868 0.269 0.000 0.866 421 T HN 0.312 nan 8.240 nan 0.000 0.444 422 V N 1.428 121.348 119.914 0.010 0.000 2.358 422 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 422 V C 2.660 178.661 176.094 -0.155 0.000 1.047 422 V CA 1.546 63.811 62.300 -0.058 0.000 1.035 422 V CB -0.604 31.187 31.823 -0.053 0.000 0.658 422 V HN 0.370 nan 8.190 nan 0.000 0.452 423 R N 0.267 120.583 120.500 -0.307 0.000 2.080 423 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 423 R C 2.044 178.245 176.300 -0.165 0.000 1.137 423 R CA 2.321 58.132 56.100 -0.481 0.000 0.943 423 R CB -0.473 29.464 30.300 -0.605 0.000 0.846 423 R HN 0.488 nan 8.270 nan 0.000 0.431 424 D N 0.751 121.096 120.400 -0.092 0.000 2.116 424 D HA -0.187 4.452 4.640 -0.000 0.000 0.193 424 D C 1.938 178.236 176.300 -0.003 0.000 0.998 424 D CA 1.162 55.146 54.000 -0.026 0.000 0.836 424 D CB -0.235 40.561 40.800 -0.007 0.000 0.951 424 D HN 0.246 nan 8.370 nan 0.000 0.449 425 I N 0.830 121.397 120.570 -0.005 0.000 2.264 425 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 425 I C 2.084 178.221 176.117 0.033 0.000 1.111 425 I CA 0.974 62.281 61.300 0.012 0.000 1.382 425 I CB -1.104 36.899 38.000 0.005 0.000 1.060 425 I HN -0.016 nan 8.210 nan 0.000 0.418 426 V N -0.988 118.954 119.914 0.048 0.000 3.170 426 V HA 0.568 4.688 4.120 -0.000 0.000 0.354 426 V C 0.920 177.084 176.094 0.116 0.000 1.350 426 V CA -0.743 61.620 62.300 0.104 0.000 1.244 426 V CB -0.859 31.076 31.823 0.188 0.000 1.222 426 V HN 0.175 nan 8.190 nan 0.000 0.478 427 A N 0.763 123.627 122.820 0.073 0.000 2.545 427 A HA 0.518 4.838 4.320 -0.000 0.000 0.253 427 A C 1.644 179.268 177.584 0.067 0.000 1.074 427 A CA 0.955 53.033 52.037 0.070 0.000 0.760 427 A CB -0.665 18.361 19.000 0.042 0.000 1.005 427 A HN 2.058 nan 8.150 nan 0.000 0.506 428 G N 1.560 110.402 108.800 0.070 0.000 2.259 428 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 428 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 428 G C 0.851 175.773 174.900 0.036 0.000 1.001 428 G CA 0.712 45.840 45.100 0.046 0.000 0.627 428 G HN 2.120 nan 8.290 nan 0.000 0.501 429 S N 0.467 116.201 115.700 0.057 0.000 2.617 429 S HA 0.433 4.903 4.470 -0.000 0.000 0.255 429 S C 1.625 176.193 174.600 -0.052 0.000 1.318 429 S CA 0.683 58.891 58.200 0.013 0.000 0.978 429 S CB 0.780 64.037 63.200 0.095 0.000 0.961 429 S HN 1.086 nan 8.310 nan 0.000 0.582 430 R N -0.465 119.910 120.500 -0.208 0.000 2.299 430 R HA 0.100 4.439 4.340 -0.000 0.000 0.197 430 R C -0.003 176.139 176.300 -0.264 0.000 0.971 430 R CA 0.116 56.076 56.100 -0.233 0.000 1.030 430 R CB -0.594 29.543 30.300 -0.273 0.000 0.932 430 R HN 0.646 nan 8.270 nan 0.000 0.477 431 H N 1.777 120.827 119.070 -0.034 0.000 2.732 431 H HA 0.264 4.820 4.556 0.000 0.000 0.351 431 H C -0.009 175.152 175.328 -0.279 0.000 1.090 431 H CA -0.048 55.891 56.048 -0.181 0.000 1.431 431 H CB 0.731 30.402 29.762 -0.150 0.000 1.447 431 H HN -0.039 nan 8.280 nan 0.000 0.582 432 R N 2.400 122.664 120.500 -0.394 0.000 2.637 432 R HA 0.452 4.792 4.340 -0.000 0.000 0.291 432 R C -0.774 175.110 176.300 -0.694 0.000 0.963 432 R CA -0.760 55.137 56.100 -0.337 0.000 0.901 432 R CB 1.040 31.255 30.300 -0.142 0.000 1.160 432 R HN 0.390 nan 8.270 nan 0.000 0.457 433 F N -0.421 119.553 119.950 0.040 0.000 2.603 433 F HA 0.690 5.217 4.527 -0.000 0.000 0.317 433 F C -0.010 175.805 175.800 0.024 0.000 1.066 433 F CA -1.195 56.823 58.000 0.029 0.000 0.941 433 F CB 1.929 40.947 39.000 0.029 0.000 1.291 433 F HN 0.487 nan 8.300 nan 0.000 0.472 434 A N 1.145 124.086 122.820 0.202 0.000 2.291 434 A HA 0.487 4.807 4.320 -0.000 0.000 0.311 434 A C -0.725 176.934 177.584 0.125 0.000 1.224 434 A CA -0.549 51.561 52.037 0.121 0.000 0.821 434 A CB 0.670 19.715 19.000 0.074 0.000 1.172 434 A HN 0.761 nan 8.150 nan 0.000 0.494 435 E N 2.918 123.177 120.200 0.098 0.000 2.152 435 E HA 0.239 4.589 4.350 -0.000 0.000 0.285 435 E C 0.029 176.660 176.600 0.052 0.000 1.043 435 E CA -0.287 56.156 56.400 0.072 0.000 0.839 435 E CB 0.507 30.239 29.700 0.054 0.000 1.069 435 E HN 0.663 nan 8.360 nan 0.000 0.399 436 R N 1.747 122.276 120.500 0.049 0.000 2.580 436 R HA 0.307 4.647 4.340 -0.000 0.000 0.267 436 R C 0.631 176.951 176.300 0.032 0.000 1.125 436 R CA -0.216 55.907 56.100 0.038 0.000 1.188 436 R CB 0.562 30.885 30.300 0.038 0.000 1.155 436 R HN 0.561 nan 8.270 nan 0.000 0.586 437 G N 0.207 109.023 108.800 0.026 0.000 2.636 437 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.246 437 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.246 437 G C -0.535 174.380 174.900 0.024 0.000 1.216 437 G CA -0.336 44.776 45.100 0.021 0.000 0.854 437 G HN 0.601 nan 8.290 nan 0.000 0.572 438 E N -0.639 119.569 120.200 0.014 0.000 2.373 438 E HA 0.422 4.772 4.350 -0.000 0.000 0.263 438 E C 0.371 176.984 176.600 0.020 0.000 1.073 438 E CA -0.284 56.124 56.400 0.012 0.000 0.894 438 E CB 0.441 30.130 29.700 -0.018 0.000 1.008 438 E HN 0.632 nan 8.360 nan 0.000 0.420 439 Q N 2.074 121.899 119.800 0.041 0.000 2.738 439 Q HA 0.224 4.564 4.340 -0.000 0.000 0.301 439 Q C -1.581 174.475 176.000 0.093 0.000 0.901 439 Q CA -1.101 54.733 55.803 0.051 0.000 0.756 439 Q CB 1.045 29.815 28.738 0.053 0.000 1.463 439 Q HN 0.503 nan 8.270 nan 0.000 0.432 440 E N 1.738 121.990 120.200 0.086 0.000 2.166 440 E HA 0.357 4.707 4.350 -0.000 0.000 0.275 440 E C -1.137 175.538 176.600 0.124 0.000 0.941 440 E CA -0.823 55.656 56.400 0.132 0.000 0.784 440 E CB 1.344 31.088 29.700 0.073 0.000 1.115 440 E HN 0.456 nan 8.360 nan 0.000 0.399 441 L N 3.209 124.534 121.223 0.171 0.000 2.282 441 L HA 0.262 4.602 4.340 -0.000 0.000 0.287 441 L C 0.811 177.700 176.870 0.032 0.000 1.075 441 L CA -0.234 54.630 54.840 0.040 0.000 0.839 441 L CB 0.056 42.064 42.059 -0.086 0.000 1.219 441 L HN 0.573 nan 8.230 nan 0.000 0.434 442 K N 2.508 122.917 120.400 0.015 0.000 2.491 442 K HA 0.252 4.572 4.320 -0.000 0.000 0.279 442 K C 0.998 177.591 176.600 -0.013 0.000 1.026 442 K CA 1.076 57.368 56.287 0.007 0.000 1.070 442 K CB 0.118 32.618 32.500 -0.001 0.000 0.887 442 K HN 0.844 nan 8.250 nan 0.000 0.481 443 G N 1.844 110.638 108.800 -0.010 0.000 2.148 443 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.203 443 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.203 443 G C -0.604 174.275 174.900 -0.035 0.000 0.993 443 G CA -0.183 44.894 45.100 -0.039 0.000 0.661 443 G HN 0.541 nan 8.290 nan 0.000 0.518 444 V N 0.590 120.515 119.914 0.020 0.000 2.888 444 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 444 V C -2.208 173.983 176.094 0.163 0.000 1.114 444 V CA -1.483 60.861 62.300 0.073 0.000 0.940 444 V CB 2.422 34.269 31.823 0.039 0.000 1.021 444 V HN 0.151 nan 8.190 nan 0.000 0.426 445 P HA 0.554 nan 4.420 nan 0.000 0.275 445 P C 0.218 177.648 177.300 0.217 0.000 1.228 445 P CA 0.964 64.160 63.100 0.160 0.000 0.786 445 P CB 0.664 32.444 31.700 0.132 0.000 0.927 446 G N 1.706 110.534 108.800 0.047 0.000 2.796 446 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.571 446 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.571 446 G C -1.173 173.576 174.900 -0.251 0.000 1.370 446 G CA -0.957 44.046 45.100 -0.161 0.000 0.856 446 G HN 0.655 nan 8.290 nan 0.000 0.538 447 R N -1.001 119.176 120.500 -0.539 0.000 2.494 447 R HA 0.570 4.909 4.340 -0.000 0.000 0.305 447 R C -1.237 174.611 176.300 -0.752 0.000 0.959 447 R CA -0.590 55.258 56.100 -0.420 0.000 0.864 447 R CB 1.710 31.875 30.300 -0.225 0.000 1.159 447 R HN 0.479 nan 8.270 nan 0.000 0.446 448 W N 1.894 123.170 121.300 -0.039 0.000 2.632 448 W HA 0.483 5.143 4.660 -0.000 0.000 0.328 448 W C 0.179 176.674 176.519 -0.040 0.000 1.044 448 W CA -0.862 56.455 57.345 -0.047 0.000 1.225 448 W CB 1.202 30.614 29.460 -0.080 0.000 1.396 448 W HN 0.204 nan 8.180 nan 0.000 0.499 449 R N 2.907 123.493 120.500 0.145 0.000 2.294 449 R HA 0.590 4.930 4.340 -0.000 0.000 0.319 449 R C -0.699 175.660 176.300 0.098 0.000 0.984 449 R CA -0.807 55.343 56.100 0.083 0.000 0.861 449 R CB 1.007 31.325 30.300 0.030 0.000 1.104 449 R HN 0.401 nan 8.270 nan 0.000 0.451 450 L N 3.082 124.349 121.223 0.073 0.000 2.309 450 L HA 0.518 4.858 4.340 -0.000 0.000 0.282 450 L C -0.511 176.386 176.870 0.045 0.000 1.036 450 L CA -0.920 53.951 54.840 0.052 0.000 0.806 450 L CB 1.764 43.848 42.059 0.040 0.000 1.220 450 L HN 0.670 nan 8.230 nan 0.000 0.429 451 C N 2.470 121.792 119.300 0.037 0.000 2.379 451 C HA 0.570 5.030 4.460 -0.000 0.000 0.323 451 C C 0.286 175.385 174.990 0.182 0.000 1.262 451 C CA -0.959 58.112 59.018 0.088 0.000 1.581 451 C CB 1.299 29.036 27.740 -0.004 0.000 2.221 451 C HN 0.462 nan 8.230 nan 0.000 0.497 452 V N 4.489 124.520 119.914 0.196 0.000 2.465 452 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 452 V C 0.566 176.780 176.094 0.201 0.000 1.045 452 V CA -0.278 62.122 62.300 0.166 0.000 0.938 452 V CB 0.993 32.871 31.823 0.090 0.000 0.986 452 V HN 0.797 nan 8.190 nan 0.000 0.467 456 D N -0.363 120.024 120.400 -0.022 0.000 3.105 456 D HA 0.103 4.743 4.640 -0.000 0.000 0.291 456 D C -0.414 175.881 176.300 -0.008 0.000 1.218 456 D CA 1.131 55.122 54.000 -0.015 0.000 1.029 456 D CB 0.364 41.157 40.800 -0.011 0.000 1.207 456 D HN 0.495 nan 8.370 nan 0.000 0.437 457 D N 0.000 120.398 120.400 -0.004 0.000 6.856 457 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 457 D CA 0.000 54.000 54.000 0.000 0.000 0.868 457 D CB 0.000 40.800 40.800 0.001 0.000 0.688 457 D HN 0.000 nan 8.370 nan 0.000 0.683