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 1qsc_1_B DATA FIRST_RESID 323 DATA SEQUENCE QLERSIGLKD LAXADLEQKV LEXEASTYDG VFIWKISDFA RKRQEAVAGR DATA SEQUENCE IPAIFSPAFY TSRYGYKXCL RIYLNGDGTG RGTHLSLFFV VXKGPNDALL DATA SEQUENCE RWPFNQKVTL XLLDQNNREH VIDAFRPDVT SSSFQRPVND XNIASGCPLF DATA SEQUENCE CPVSKXEAKN SYVRDDAIFI KAIVDLTGL 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 323 Q HA 0.000 nan 4.340 nan 0.000 0.214 323 Q C 0.000 176.000 176.000 0.001 0.000 1.003 323 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 323 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 324 L N 0.322 121.546 121.223 0.001 0.000 2.093 324 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 324 L C 2.261 179.132 176.870 0.001 0.000 1.085 324 L CA 2.634 57.474 54.840 0.001 0.000 0.755 324 L CB -0.775 41.285 42.059 0.001 0.000 0.904 324 L HN 0.567 nan 8.230 nan 0.000 0.435 325 E N 0.326 120.526 120.200 0.001 0.000 2.204 325 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 325 E C 2.616 179.217 176.600 0.001 0.000 0.989 325 E CA 1.514 57.915 56.400 0.001 0.000 0.824 325 E CB -0.016 29.684 29.700 0.001 0.000 0.756 325 E HN 0.766 nan 8.360 nan 0.000 0.477 326 R N 0.700 121.200 120.500 0.001 0.000 2.062 326 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 326 R C 2.486 178.786 176.300 0.001 0.000 1.136 326 R CA 1.680 57.781 56.100 0.001 0.000 0.948 326 R CB -1.465 28.835 30.300 0.000 0.000 0.845 326 R HN 0.127 nan 8.270 nan 0.000 0.430 327 S N 0.928 116.629 115.700 0.001 0.000 2.407 327 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 327 S C 2.025 176.626 174.600 0.002 0.000 1.036 327 S CA 1.440 59.641 58.200 0.001 0.000 1.013 327 S CB -0.275 62.926 63.200 0.002 0.000 0.820 327 S HN 0.446 nan 8.310 nan 0.000 0.476 328 I N 1.520 122.092 120.570 0.002 0.000 2.142 328 I HA -0.113 4.057 4.170 -0.000 0.000 0.240 328 I C 2.762 178.880 176.117 0.003 0.000 1.078 328 I CA 1.669 62.971 61.300 0.003 0.000 1.343 328 I CB -2.039 35.963 38.000 0.003 0.000 1.046 328 I HN 0.369 nan 8.210 nan 0.000 0.405 329 G N 0.823 109.625 108.800 0.002 0.000 2.448 329 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 329 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 329 G C 1.854 176.755 174.900 0.002 0.000 1.127 329 G CA 1.369 46.470 45.100 0.002 0.000 0.766 329 G HN 0.405 nan 8.290 nan 0.000 0.552 330 L N 0.440 121.665 121.223 0.002 0.000 2.049 330 L HA 0.430 4.769 4.340 -0.000 0.000 0.203 330 L C 3.103 179.974 176.870 0.002 0.000 1.074 330 L CA 2.671 57.512 54.840 0.001 0.000 0.749 330 L CB -1.826 40.233 42.059 0.001 0.000 0.907 330 L HN 0.480 nan 8.230 nan 0.000 0.439 331 K N -0.228 120.174 120.400 0.003 0.000 2.211 331 K HA -0.271 4.049 4.320 -0.000 0.000 0.204 331 K C 1.880 178.483 176.600 0.005 0.000 1.047 331 K CA 1.863 58.153 56.287 0.004 0.000 0.935 331 K CB -1.407 31.095 32.500 0.004 0.000 0.728 331 K HN 0.782 nan 8.250 nan 0.000 0.452 332 D N 0.090 120.493 120.400 0.005 0.000 2.144 332 D HA -0.039 4.600 4.640 -0.000 0.000 0.199 332 D C 1.769 178.073 176.300 0.006 0.000 0.984 332 D CA 1.015 55.019 54.000 0.006 0.000 0.834 332 D CB 0.079 40.882 40.800 0.005 0.000 0.955 332 D HN 0.444 nan 8.370 nan 0.000 0.465 333 L N 0.049 121.275 121.223 0.005 0.000 2.162 333 L HA 0.181 4.521 4.340 -0.000 0.000 0.205 333 L C 1.475 178.348 176.870 0.005 0.000 1.086 333 L CA -0.024 54.819 54.840 0.005 0.000 0.778 333 L CB -0.444 41.616 42.059 0.003 0.000 0.928 333 L HN -0.043 nan 8.230 nan 0.000 0.446 337 D N 0.235 120.641 120.400 0.010 0.000 2.097 337 D HA -0.063 4.577 4.640 -0.000 0.000 0.197 337 D C 1.872 178.179 176.300 0.011 0.000 0.984 337 D CA 1.656 55.661 54.000 0.007 0.000 0.826 337 D CB -0.127 40.674 40.800 0.002 0.000 0.973 337 D HN 0.381 nan 8.370 nan 0.000 0.460 338 L N 1.177 122.408 121.223 0.012 0.000 2.083 338 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 338 L C 1.923 178.805 176.870 0.021 0.000 1.083 338 L CA 1.791 56.640 54.840 0.016 0.000 0.752 338 L CB -0.453 41.614 42.059 0.015 0.000 0.899 338 L HN -0.048 nan 8.230 nan 0.000 0.433 339 E N -1.485 118.728 120.200 0.021 0.000 2.150 339 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 339 E C 2.111 178.730 176.600 0.031 0.000 0.985 339 E CA 0.564 56.980 56.400 0.026 0.000 0.814 339 E CB 0.009 29.724 29.700 0.025 0.000 0.752 339 E HN 0.475 nan 8.360 nan 0.000 0.466 340 Q N 0.630 120.446 119.800 0.027 0.000 2.083 340 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 340 Q C 1.886 177.904 176.000 0.030 0.000 0.969 340 Q CA 1.224 57.044 55.803 0.029 0.000 0.838 340 Q CB 0.007 28.757 28.738 0.020 0.000 0.900 340 Q HN 0.122 nan 8.270 nan 0.000 0.436 341 K N -0.387 120.028 120.400 0.025 0.000 2.147 341 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 341 K C 1.956 178.580 176.600 0.041 0.000 1.049 341 K CA 0.946 57.250 56.287 0.028 0.000 0.936 341 K CB 0.197 32.710 32.500 0.023 0.000 0.722 341 K HN 0.005 nan 8.250 nan 0.000 0.446 342 V N 1.273 121.212 119.914 0.041 0.000 2.453 342 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 342 V C 2.095 178.224 176.094 0.059 0.000 1.048 342 V CA 1.150 63.479 62.300 0.048 0.000 1.049 342 V CB -0.299 31.549 31.823 0.042 0.000 0.672 342 V HN 0.343 nan 8.190 nan 0.000 0.457 343 L N 0.210 121.467 121.223 0.057 0.000 2.017 343 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 343 L C 1.607 178.526 176.870 0.082 0.000 1.073 343 L CA 1.684 56.566 54.840 0.070 0.000 0.745 343 L CB -0.756 41.343 42.059 0.066 0.000 0.894 343 L HN 0.294 nan 8.230 nan 0.000 0.432 347 A N 1.432 124.352 122.820 0.167 0.000 2.063 347 A HA 0.162 4.481 4.320 -0.000 0.000 0.211 347 A C 1.267 179.031 177.584 0.300 0.000 1.177 347 A CA 0.517 52.697 52.037 0.238 0.000 0.759 347 A CB 0.061 19.227 19.000 0.276 0.000 0.857 347 A HN 0.187 nan 8.150 nan 0.000 0.468 348 S N 1.219 117.040 115.700 0.202 0.000 2.552 348 S HA 0.356 4.826 4.470 -0.000 0.000 0.289 348 S C 0.297 174.951 174.600 0.090 0.000 1.304 348 S CA 0.357 58.629 58.200 0.120 0.000 1.063 348 S CB 0.026 63.280 63.200 0.089 0.000 0.848 348 S HN 0.795 nan 8.310 nan 0.000 0.499 349 T N -0.247 114.337 114.554 0.050 0.000 2.930 349 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 349 T C -0.732 173.911 174.700 -0.094 0.000 1.052 349 T CA -0.788 61.379 62.100 0.112 0.000 1.017 349 T CB 0.923 69.932 68.868 0.235 0.000 1.137 349 T HN 0.618 nan 8.240 nan 0.000 0.511 350 Y N -0.173 120.261 120.300 0.223 0.000 2.719 350 Y HA 0.260 4.809 4.550 -0.000 0.000 0.251 350 Y C 0.588 176.593 175.900 0.174 0.000 1.159 350 Y CA -0.916 57.302 58.100 0.197 0.000 1.166 350 Y CB 0.358 38.845 38.460 0.045 0.000 1.219 350 Y HN 0.790 nan 8.280 nan 0.000 0.551 351 D N -2.360 118.208 120.400 0.280 0.000 2.469 351 D HA 0.289 4.929 4.640 -0.000 0.000 0.215 351 D C 1.771 178.199 176.300 0.214 0.000 1.154 351 D CA 0.410 54.538 54.000 0.214 0.000 0.832 351 D CB 0.405 41.301 40.800 0.160 0.000 1.008 351 D HN 0.195 nan 8.370 nan 0.000 0.506 352 G N -0.383 108.590 108.800 0.288 0.000 2.179 352 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.260 352 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.260 352 G C 0.019 175.060 174.900 0.235 0.000 0.977 352 G CA 0.318 45.615 45.100 0.328 0.000 0.641 352 G HN 0.408 nan 8.290 nan 0.000 0.533 353 V N 0.918 120.922 119.914 0.150 0.000 2.370 353 V HA 0.743 4.862 4.120 -0.000 0.000 0.283 353 V C -0.467 175.636 176.094 0.015 0.000 1.023 353 V CA -0.680 61.654 62.300 0.058 0.000 0.857 353 V CB 1.463 33.320 31.823 0.057 0.000 0.985 353 V HN 0.383 nan 8.190 nan 0.000 0.443 354 F N 6.077 125.815 119.950 -0.353 0.000 2.547 354 F HA 0.704 5.231 4.527 -0.000 0.000 0.316 354 F C -0.684 174.990 175.800 -0.209 0.000 1.121 354 F CA -1.004 56.722 58.000 -0.457 0.000 0.911 354 F CB 1.550 39.785 39.000 -1.276 0.000 1.179 354 F HN 0.325 nan 8.300 nan 0.000 0.443 355 I N 5.476 125.597 120.570 -0.748 0.000 2.410 355 I HA 0.156 4.325 4.170 -0.000 0.000 0.286 355 I C -1.614 174.106 176.117 -0.663 0.000 1.009 355 I CA -0.637 60.382 61.300 -0.469 0.000 1.111 355 I CB 1.211 39.108 38.000 -0.171 0.000 1.262 355 I HN 0.591 nan 8.210 nan 0.000 0.443 356 W N 8.703 129.628 121.300 -0.625 0.000 2.349 356 W HA 0.383 5.043 4.660 0.000 0.000 0.309 356 W C -0.503 175.889 176.519 -0.211 0.000 1.083 356 W CA -1.450 55.649 57.345 -0.411 0.000 1.224 356 W CB 0.967 30.358 29.460 -0.115 0.000 1.256 356 W HN 0.320 nan 8.180 nan 0.000 0.461 357 K N 7.386 127.758 120.400 -0.048 0.000 2.240 357 K HA 0.435 4.755 4.320 -0.000 0.000 0.271 357 K C -0.858 175.461 176.600 -0.468 0.000 1.018 357 K CA -0.425 55.585 56.287 -0.462 0.000 0.874 357 K CB 0.467 32.748 32.500 -0.364 0.000 1.098 357 K HN 0.551 nan 8.250 nan 0.000 0.458 358 I N 3.687 123.870 120.570 -0.645 0.000 2.330 358 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 358 I C -0.178 175.774 176.117 -0.276 0.000 1.025 358 I CA -0.467 60.551 61.300 -0.471 0.000 1.197 358 I CB 1.678 39.334 38.000 -0.573 0.000 1.358 358 I HN 0.545 nan 8.210 nan 0.000 0.467 359 S N 3.220 118.826 115.700 -0.158 0.000 2.693 359 S HA 0.193 4.663 4.470 -0.000 0.000 0.276 359 S C 0.335 174.929 174.600 -0.011 0.000 1.192 359 S CA -0.339 57.810 58.200 -0.085 0.000 0.994 359 S CB 0.940 64.104 63.200 -0.060 0.000 1.012 359 S HN 0.837 nan 8.310 nan 0.000 0.550 360 D N -0.529 119.882 120.400 0.017 0.000 2.723 360 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 360 D C 0.172 176.500 176.300 0.046 0.000 1.138 360 D CA 0.378 54.394 54.000 0.027 0.000 0.676 360 D CB -1.290 39.513 40.800 0.006 0.000 1.069 360 D HN 0.437 nan 8.370 nan 0.000 0.430 361 F N 0.646 120.546 119.950 -0.083 0.000 2.065 361 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 361 F C 2.322 178.090 175.800 -0.054 0.000 1.112 361 F CA 2.461 60.409 58.000 -0.087 0.000 1.212 361 F CB -0.866 38.079 39.000 -0.091 0.000 0.975 361 F HN 0.208 nan 8.300 nan 0.000 0.476 362 A N 0.295 123.105 122.820 -0.016 0.000 1.903 362 A HA -0.300 4.019 4.320 -0.000 0.000 0.219 362 A C 2.387 179.869 177.584 -0.170 0.000 1.191 362 A CA 2.220 54.189 52.037 -0.113 0.000 0.638 362 A CB -1.011 17.994 19.000 0.009 0.000 0.823 362 A HN 0.490 nan 8.150 nan 0.000 0.451 363 R N -0.384 120.053 120.500 -0.105 0.000 2.081 363 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 363 R C 2.212 178.436 176.300 -0.128 0.000 1.131 363 R CA 1.825 57.871 56.100 -0.090 0.000 0.960 363 R CB -0.195 30.077 30.300 -0.048 0.000 0.856 363 R HN 0.565 nan 8.270 nan 0.000 0.436 364 K N -0.469 119.832 120.400 -0.164 0.000 2.097 364 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 364 K C 2.137 178.586 176.600 -0.251 0.000 1.050 364 K CA 1.314 57.497 56.287 -0.174 0.000 0.938 364 K CB -0.112 32.296 32.500 -0.154 0.000 0.718 364 K HN -0.015 nan 8.250 nan 0.000 0.442 365 R N 1.932 122.169 120.500 -0.438 0.000 2.096 365 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 365 R C 1.943 178.105 176.300 -0.231 0.000 1.127 365 R CA 1.687 57.514 56.100 -0.455 0.000 0.968 365 R CB -0.228 29.631 30.300 -0.735 0.000 0.861 365 R HN 0.243 nan 8.270 nan 0.000 0.440 366 Q N -0.125 119.564 119.800 -0.185 0.000 2.046 366 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 366 Q C 1.802 177.755 176.000 -0.079 0.000 0.975 366 Q CA 1.435 57.174 55.803 -0.107 0.000 0.836 366 Q CB -0.072 28.616 28.738 -0.083 0.000 0.896 366 Q HN 0.332 nan 8.270 nan 0.000 0.428 367 E N 0.461 120.612 120.200 -0.082 0.000 2.267 367 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 367 E C 1.720 178.291 176.600 -0.048 0.000 0.998 367 E CA 1.100 57.466 56.400 -0.057 0.000 0.830 367 E CB -0.093 29.574 29.700 -0.056 0.000 0.751 367 E HN 0.374 nan 8.360 nan 0.000 0.491 368 A N 0.578 123.360 122.820 -0.062 0.000 1.903 368 A HA -0.033 4.287 4.320 -0.000 0.000 0.213 368 A C 2.559 180.136 177.584 -0.011 0.000 1.185 368 A CA 0.723 52.741 52.037 -0.031 0.000 0.628 368 A CB -0.406 18.572 19.000 -0.038 0.000 0.830 368 A HN 0.120 nan 8.150 nan 0.000 0.446 369 V N 0.144 120.041 119.914 -0.029 0.000 2.343 369 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 369 V C 2.957 179.046 176.094 -0.009 0.000 1.051 369 V CA 1.882 64.174 62.300 -0.014 0.000 1.036 369 V CB -1.044 30.762 31.823 -0.027 0.000 0.654 369 V HN 0.575 nan 8.190 nan 0.000 0.451 370 A N -0.671 122.139 122.820 -0.017 0.000 2.121 370 A HA 0.239 4.559 4.320 -0.000 0.000 0.218 370 A C 2.121 179.702 177.584 -0.004 0.000 1.154 370 A CA 1.374 53.404 52.037 -0.012 0.000 0.679 370 A CB -0.638 18.351 19.000 -0.018 0.000 0.795 370 A HN 1.265 nan 8.150 nan 0.000 0.458 371 G N -3.082 105.718 108.800 -0.001 0.000 2.159 371 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.256 371 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.256 371 G C 1.073 175.975 174.900 0.002 0.000 0.977 371 G CA 1.351 46.456 45.100 0.008 0.000 0.652 371 G HN 1.198 nan 8.290 nan 0.000 0.531 372 R N -0.259 120.237 120.500 -0.007 0.000 2.093 372 R HA 0.632 4.971 4.340 -0.000 0.000 0.224 372 R C 1.323 177.616 176.300 -0.013 0.000 1.101 372 R CA 1.649 57.744 56.100 -0.009 0.000 0.979 372 R CB -0.195 30.097 30.300 -0.013 0.000 0.877 372 R HN 0.903 nan 8.270 nan 0.000 0.441 373 I N 0.366 120.923 120.570 -0.021 0.000 2.595 373 I HA 0.253 4.423 4.170 -0.000 0.000 0.276 373 I C -2.299 173.790 176.117 -0.047 0.000 1.109 373 I CA -1.969 59.309 61.300 -0.036 0.000 1.084 373 I CB 2.617 40.594 38.000 -0.039 0.000 1.206 373 I HN -0.017 nan 8.210 nan 0.000 0.486 374 P HA -0.047 nan 4.420 nan 0.000 0.217 374 P C 0.340 177.544 177.300 -0.159 0.000 1.150 374 P CA 0.890 63.992 63.100 0.003 0.000 0.832 374 P CB 0.451 32.206 31.700 0.092 0.000 0.787 375 A N -1.414 121.188 122.820 -0.362 0.000 2.566 375 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 375 A C -1.307 176.041 177.584 -0.393 0.000 1.112 375 A CA -0.608 51.049 52.037 -0.633 0.000 0.707 375 A CB 1.028 19.171 19.000 -1.428 0.000 1.302 375 A HN -0.102 nan 8.150 nan 0.000 0.409 376 I N 0.072 120.460 120.570 -0.304 0.000 2.647 376 I HA 0.458 4.627 4.170 -0.000 0.000 0.295 376 I C -1.302 174.784 176.117 -0.052 0.000 1.078 376 I CA -0.274 60.986 61.300 -0.066 0.000 1.048 376 I CB 2.099 40.203 38.000 0.174 0.000 1.239 376 I HN 0.586 nan 8.210 nan 0.000 0.421 377 F N 2.735 122.720 119.950 0.059 0.000 2.399 377 F HA 0.422 4.949 4.527 -0.000 0.000 0.334 377 F C 0.955 176.586 175.800 -0.282 0.000 1.097 377 F CA -0.325 57.610 58.000 -0.108 0.000 1.076 377 F CB 1.923 40.836 39.000 -0.146 0.000 1.162 377 F HN 0.496 nan 8.300 nan 0.000 0.495 378 S N 2.497 117.833 115.700 -0.606 0.000 2.693 378 S HA 0.626 5.096 4.470 -0.000 0.000 0.276 378 S C -2.777 171.540 174.600 -0.473 0.000 1.192 378 S CA -1.499 55.986 58.200 -1.192 0.000 0.994 378 S CB 1.304 63.332 63.200 -1.952 0.000 1.012 378 S HN 0.225 nan 8.310 nan 0.000 0.550 379 P HA 0.343 nan 4.420 nan 0.000 0.272 379 P C -0.743 176.362 177.300 -0.325 0.000 1.230 379 P CA -0.233 62.779 63.100 -0.146 0.000 0.788 379 P CB 0.243 31.986 31.700 0.071 0.000 0.949 380 A N 1.945 124.574 122.820 -0.318 0.000 2.332 380 A HA 0.636 4.956 4.320 -0.000 0.000 0.258 380 A C -0.338 176.935 177.584 -0.518 0.000 1.087 380 A CA 0.074 51.803 52.037 -0.514 0.000 0.802 380 A CB -0.506 18.186 19.000 -0.513 0.000 1.042 380 A HN 0.561 nan 8.150 nan 0.000 0.489 381 F N -1.501 117.926 119.950 -0.872 0.000 2.685 381 F HA 0.830 5.357 4.527 -0.000 0.000 0.315 381 F C -1.564 173.794 175.800 -0.737 0.000 1.126 381 F CA -1.386 56.200 58.000 -0.691 0.000 0.950 381 F CB 1.082 39.685 39.000 -0.663 0.000 1.360 381 F HN 0.466 nan 8.300 nan 0.000 0.469 382 Y N -0.812 119.385 120.300 -0.172 0.000 2.605 382 Y HA 0.464 5.013 4.550 -0.000 0.000 0.343 382 Y C 1.229 177.221 175.900 0.154 0.000 1.036 382 Y CA -0.681 57.372 58.100 -0.077 0.000 1.065 382 Y CB 1.917 40.334 38.460 -0.072 0.000 1.288 382 Y HN 0.770 nan 8.280 nan 0.000 0.481 383 T N -3.012 111.766 114.554 0.374 0.000 3.023 383 T HA 0.202 4.551 4.350 -0.000 0.000 0.266 383 T C 0.392 175.269 174.700 0.294 0.000 1.093 383 T CA 0.872 63.182 62.100 0.350 0.000 1.129 383 T CB -0.236 68.872 68.868 0.400 0.000 0.899 383 T HN 0.621 nan 8.240 nan 0.000 0.491 384 S N -0.982 114.904 115.700 0.310 0.000 2.636 384 S HA 0.591 5.060 4.470 -0.000 0.000 0.268 384 S C 0.247 174.982 174.600 0.226 0.000 1.159 384 S CA -0.990 57.350 58.200 0.233 0.000 0.815 384 S CB 1.910 65.198 63.200 0.147 0.000 1.130 384 S HN -0.024 nan 8.310 nan 0.000 0.471 385 R N 0.044 120.541 120.500 -0.005 0.000 2.117 385 R HA 0.022 4.361 4.340 -0.000 0.000 0.243 385 R C 0.216 176.148 176.300 -0.613 0.000 1.143 385 R CA 1.985 57.817 56.100 -0.446 0.000 0.968 385 R CB -0.731 29.156 30.300 -0.687 0.000 0.863 385 R HN 0.776 nan 8.270 nan 0.000 0.444 386 Y N -1.569 118.736 120.300 0.009 0.000 2.672 386 Y HA 0.432 4.982 4.550 -0.000 0.000 0.272 386 Y C 0.846 176.761 175.900 0.026 0.000 1.055 386 Y CA -0.355 57.746 58.100 0.002 0.000 1.151 386 Y CB 0.791 39.235 38.460 -0.027 0.000 1.190 386 Y HN 0.085 nan 8.280 nan 0.000 0.574 387 G N -0.775 108.129 108.800 0.174 0.000 2.695 387 G HA2 0.225 4.185 3.960 -0.000 0.000 0.213 387 G HA3 0.225 4.185 3.960 -0.000 0.000 0.213 387 G C -0.999 173.985 174.900 0.139 0.000 1.406 387 G CA -0.547 44.607 45.100 0.090 0.000 1.049 387 G HN 0.148 nan 8.290 nan 0.000 0.573 388 Y N 0.226 120.659 120.300 0.221 0.000 2.397 388 Y HA 0.322 4.872 4.550 -0.000 0.000 0.335 388 Y C 1.061 177.001 175.900 0.066 0.000 1.213 388 Y CA 0.261 58.480 58.100 0.199 0.000 1.391 388 Y CB 0.864 39.491 38.460 0.277 0.000 1.293 388 Y HN 0.340 nan 8.280 nan 0.000 0.557 392 L N 1.102 122.276 121.223 -0.081 0.000 2.319 392 L HA 0.794 5.134 4.340 -0.000 0.000 0.267 392 L C -0.043 176.871 176.870 0.074 0.000 1.011 392 L CA -0.613 54.279 54.840 0.086 0.000 0.818 392 L CB 1.722 43.919 42.059 0.230 0.000 1.316 392 L HN 0.859 nan 8.230 nan 0.000 0.432 393 R N 1.747 122.367 120.500 0.199 0.000 2.532 393 R HA 0.641 4.980 4.340 -0.000 0.000 0.297 393 R C -1.723 174.739 176.300 0.271 0.000 0.984 393 R CA -0.496 55.644 56.100 0.067 0.000 0.884 393 R CB 2.232 32.444 30.300 -0.145 0.000 1.182 393 R HN 0.635 nan 8.270 nan 0.000 0.442 394 I N 3.376 124.071 120.570 0.207 0.000 2.569 394 I HA 0.403 4.572 4.170 -0.000 0.000 0.296 394 I C -1.532 174.612 176.117 0.044 0.000 1.028 394 I CA -0.998 60.447 61.300 0.241 0.000 1.082 394 I CB 1.686 39.826 38.000 0.234 0.000 1.264 394 I HN 0.675 nan 8.210 nan 0.000 0.429 395 Y N 6.914 127.299 120.300 0.142 0.000 2.464 395 Y HA 0.332 4.882 4.550 -0.001 0.000 0.326 395 Y C 0.762 176.708 175.900 0.076 0.000 0.969 395 Y CA -0.613 57.546 58.100 0.098 0.000 1.270 395 Y CB 1.359 39.907 38.460 0.146 0.000 1.103 395 Y HN 0.473 nan 8.280 nan 0.000 0.491 396 L N 1.564 122.864 121.223 0.128 0.000 2.353 396 L HA -0.187 4.152 4.340 -0.000 0.000 0.220 396 L C 1.158 178.077 176.870 0.083 0.000 1.133 396 L CA 1.332 56.216 54.840 0.074 0.000 0.798 396 L CB -0.032 41.986 42.059 -0.068 0.000 0.922 396 L HN 0.572 nan 8.230 nan 0.000 0.445 397 N N 0.031 118.800 118.700 0.115 0.000 2.416 397 N HA 0.245 4.984 4.740 -0.000 0.000 0.267 397 N C 0.098 175.687 175.510 0.131 0.000 1.294 397 N CA 0.552 53.660 53.050 0.097 0.000 0.891 397 N CB 0.584 39.106 38.487 0.058 0.000 1.238 397 N HN 0.218 nan 8.380 nan 0.000 0.508 398 G N 0.870 109.777 108.800 0.178 0.000 2.785 398 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.685 398 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.685 398 G C -1.041 173.876 174.900 0.028 0.000 1.480 398 G CA -0.184 44.997 45.100 0.136 0.000 0.915 398 G HN 0.530 nan 8.290 nan 0.000 0.576 399 D N -0.355 119.986 120.400 -0.098 0.000 2.732 399 D HA 0.714 5.353 4.640 -0.000 0.000 0.229 399 D C 1.115 177.338 176.300 -0.127 0.000 1.152 399 D CA 1.392 55.211 54.000 -0.302 0.000 0.854 399 D CB 1.274 41.547 40.800 -0.879 0.000 1.590 399 D HN 1.946 nan 8.370 nan 0.000 0.468 400 G N 1.641 110.366 108.800 -0.125 0.000 2.651 400 G HA2 -0.412 3.547 3.960 -0.000 0.000 0.315 400 G HA3 -0.412 3.547 3.960 -0.000 0.000 0.315 400 G C 1.272 176.148 174.900 -0.041 0.000 1.258 400 G CA 1.460 46.520 45.100 -0.067 0.000 1.002 400 G HN 1.161 nan 8.290 nan 0.000 0.551 401 T N -1.135 113.398 114.554 -0.036 0.000 3.052 401 T HA 0.264 4.613 4.350 -0.000 0.000 0.270 401 T C 1.939 176.595 174.700 -0.074 0.000 1.147 401 T CA 1.705 63.777 62.100 -0.047 0.000 1.089 401 T CB -0.200 68.637 68.868 -0.052 0.000 0.875 401 T HN 1.784 nan 8.240 nan 0.000 0.541 402 G N 0.403 109.165 108.800 -0.064 0.000 3.192 402 G HA2 0.248 4.208 3.960 -0.000 0.000 0.239 402 G HA3 0.248 4.208 3.960 -0.000 0.000 0.239 402 G C 0.422 175.351 174.900 0.049 0.000 1.084 402 G CA -0.859 44.209 45.100 -0.053 0.000 0.784 402 G HN 0.482 nan 8.290 nan 0.000 0.540 403 R N 0.903 121.412 120.500 0.016 0.000 2.485 403 R HA 0.308 4.647 4.340 -0.000 0.000 0.304 403 R C 1.661 177.995 176.300 0.057 0.000 0.934 403 R CA 1.362 57.478 56.100 0.027 0.000 1.102 403 R CB -0.311 29.990 30.300 0.003 0.000 0.906 403 R HN 0.491 nan 8.270 nan 0.000 0.407 404 G N 2.328 111.168 108.800 0.067 0.000 2.302 404 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.263 404 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.263 404 G C 0.846 175.790 174.900 0.074 0.000 0.995 404 G CA 1.230 46.367 45.100 0.061 0.000 0.622 404 G HN 0.812 nan 8.290 nan 0.000 0.538 405 T N -3.807 110.824 114.554 0.128 0.000 3.000 405 T HA 0.474 4.823 4.350 -0.000 0.000 0.248 405 T C 0.897 175.663 174.700 0.110 0.000 1.034 405 T CA 1.268 63.457 62.100 0.149 0.000 1.060 405 T CB 0.423 69.445 68.868 0.257 0.000 0.983 405 T HN 0.558 nan 8.240 nan 0.000 0.482 406 H N -0.406 118.682 119.070 0.030 0.000 2.864 406 H HA 0.741 5.297 4.556 -0.000 0.000 0.354 406 H C -1.356 174.013 175.328 0.069 0.000 1.208 406 H CA -1.248 54.823 56.048 0.039 0.000 1.191 406 H CB 1.159 30.940 29.762 0.031 0.000 1.889 406 H HN 0.139 nan 8.280 nan 0.000 0.574 407 L N 0.706 122.068 121.223 0.231 0.000 2.275 407 L HA 0.500 4.839 4.340 -0.000 0.000 0.288 407 L C -0.659 176.349 176.870 0.230 0.000 1.046 407 L CA 0.109 55.076 54.840 0.212 0.000 0.805 407 L CB 0.897 43.081 42.059 0.207 0.000 1.193 407 L HN 0.490 nan 8.230 nan 0.000 0.426 408 S N 5.749 121.566 115.700 0.194 0.000 2.437 408 S HA 0.671 5.141 4.470 -0.000 0.000 0.305 408 S C -0.917 173.680 174.600 -0.006 0.000 1.109 408 S CA -0.430 57.797 58.200 0.046 0.000 1.099 408 S CB 1.286 64.531 63.200 0.075 0.000 1.004 408 S HN 0.554 nan 8.310 nan 0.000 0.475 409 L N 4.295 125.318 121.223 -0.332 0.000 2.356 409 L HA 0.744 5.084 4.340 -0.000 0.000 0.277 409 L C -1.714 174.875 176.870 -0.469 0.000 0.996 409 L CA -0.304 54.358 54.840 -0.298 0.000 0.822 409 L CB 0.577 42.289 42.059 -0.578 0.000 1.256 409 L HN 0.555 nan 8.230 nan 0.000 0.413 410 F N 3.909 123.951 119.950 0.154 0.000 2.611 410 F HA 0.527 5.053 4.527 -0.000 0.000 0.324 410 F C -0.694 175.272 175.800 0.277 0.000 1.061 410 F CA -0.579 57.540 58.000 0.199 0.000 0.954 410 F CB 1.732 40.826 39.000 0.157 0.000 1.301 410 F HN 0.339 nan 8.300 nan 0.000 0.482 411 F N 1.763 121.942 119.950 0.382 0.000 2.450 411 F HA 0.790 5.317 4.527 -0.001 0.000 0.332 411 F C -1.204 174.671 175.800 0.125 0.000 1.093 411 F CA -1.066 57.106 58.000 0.286 0.000 1.003 411 F CB 1.216 40.502 39.000 0.476 0.000 1.151 411 F HN 0.123 nan 8.300 nan 0.000 0.474 412 V N 6.609 126.049 119.914 -0.790 0.000 2.577 412 V HA 0.441 4.560 4.120 -0.000 0.000 0.303 412 V C -0.315 175.188 176.094 -0.986 0.000 1.042 412 V CA -0.822 61.074 62.300 -0.673 0.000 0.872 412 V CB 1.258 32.898 31.823 -0.305 0.000 0.998 412 V HN 0.732 nan 8.190 nan 0.000 0.423 416 G N 3.158 112.008 108.800 0.083 0.000 2.462 416 G HA2 0.424 4.384 3.960 -0.000 0.000 0.319 416 G HA3 0.424 4.384 3.960 -0.000 0.000 0.319 416 G C -2.003 172.979 174.900 0.137 0.000 1.171 416 G CA -1.542 43.646 45.100 0.147 0.000 0.920 416 G HN 0.378 nan 8.290 nan 0.000 0.499 417 P HA -0.038 nan 4.420 nan 0.000 0.219 417 P C 0.963 178.333 177.300 0.116 0.000 1.150 417 P CA 0.832 64.003 63.100 0.118 0.000 0.814 417 P CB 0.342 32.121 31.700 0.132 0.000 0.787 418 N N -0.739 118.052 118.700 0.151 0.000 2.273 418 N HA 0.023 4.763 4.740 -0.000 0.000 0.231 418 N C 0.254 175.857 175.510 0.155 0.000 1.134 418 N CA 0.035 53.160 53.050 0.125 0.000 0.856 418 N CB 0.069 38.636 38.487 0.133 0.000 1.068 418 N HN 0.064 nan 8.380 nan 0.000 0.510 419 D N 1.865 122.396 120.400 0.218 0.000 2.190 419 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 419 D C 1.866 178.408 176.300 0.403 0.000 0.992 419 D CA 0.753 54.995 54.000 0.402 0.000 0.854 419 D CB 0.033 41.019 40.800 0.310 0.000 0.936 419 D HN 0.294 nan 8.370 nan 0.000 0.462 420 A N 0.074 123.017 122.820 0.205 0.000 2.070 420 A HA -0.080 4.239 4.320 -0.000 0.000 0.220 420 A C 2.076 179.746 177.584 0.144 0.000 1.159 420 A CA 0.764 52.896 52.037 0.158 0.000 0.656 420 A CB -0.443 18.604 19.000 0.078 0.000 0.800 420 A HN 0.278 nan 8.150 nan 0.000 0.453 421 L N -0.754 120.534 121.223 0.109 0.000 2.607 421 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 421 L C 0.031 176.900 176.870 -0.002 0.000 1.123 421 L CA -0.260 54.605 54.840 0.042 0.000 0.890 421 L CB -0.226 41.835 42.059 0.002 0.000 1.103 421 L HN 0.230 nan 8.230 nan 0.000 0.468 422 L N 0.564 121.791 121.223 0.005 0.000 2.358 422 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 422 L C 0.340 177.049 176.870 -0.267 0.000 1.032 422 L CA -0.887 53.803 54.840 -0.250 0.000 0.805 422 L CB 1.027 42.725 42.059 -0.601 0.000 1.253 422 L HN 0.151 nan 8.230 nan 0.000 0.452 423 R N 0.468 120.766 120.500 -0.337 0.000 2.357 423 R HA 0.404 4.744 4.340 -0.000 0.000 0.296 423 R C -1.864 174.194 176.300 -0.402 0.000 1.052 423 R CA -0.402 55.578 56.100 -0.200 0.000 0.988 423 R CB 0.511 30.760 30.300 -0.085 0.000 1.025 423 R HN 0.494 nan 8.270 nan 0.000 0.469 424 W N 2.207 123.612 121.300 0.174 0.000 2.864 424 W HA 0.431 5.090 4.660 -0.001 0.000 0.343 424 W C -1.673 174.928 176.519 0.137 0.000 1.109 424 W CA -1.828 55.636 57.345 0.198 0.000 1.192 424 W CB 0.863 30.432 29.460 0.181 0.000 1.426 424 W HN 0.528 nan 8.180 nan 0.000 0.529 425 P HA 0.202 nan 4.420 nan 0.000 0.276 425 P C -0.974 176.537 177.300 0.352 0.000 1.261 425 P CA -0.419 62.999 63.100 0.529 0.000 0.800 425 P CB 0.778 32.722 31.700 0.407 0.000 1.066 426 F N 1.489 121.628 119.950 0.315 0.000 2.578 426 F HA 0.064 4.590 4.527 -0.000 0.000 0.376 426 F C 0.957 176.712 175.800 -0.073 0.000 1.085 426 F CA 0.611 58.583 58.000 -0.047 0.000 1.260 426 F CB -0.052 39.050 39.000 0.170 0.000 1.095 426 F HN 0.376 nan 8.300 nan 0.000 0.573 427 N N 4.597 122.895 118.700 -0.670 0.000 2.628 427 N HA 0.068 4.808 4.740 -0.000 0.000 0.299 427 N C -1.280 173.891 175.510 -0.564 0.000 1.834 427 N CA -0.415 52.364 53.050 -0.451 0.000 0.871 427 N CB 0.104 38.449 38.487 -0.237 0.000 1.377 427 N HN 0.560 nan 8.380 nan 0.000 0.493 428 Q N 1.208 120.467 119.800 -0.902 0.000 2.274 428 Q HA 0.218 4.558 4.340 -0.000 0.000 0.260 428 Q C -0.483 175.345 176.000 -0.288 0.000 0.974 428 Q CA -0.373 55.085 55.803 -0.575 0.000 0.876 428 Q CB 2.459 30.786 28.738 -0.685 0.000 1.297 428 Q HN 0.214 nan 8.270 nan 0.000 0.446 429 K N 1.265 121.531 120.400 -0.222 0.000 2.401 429 K HA 0.275 4.594 4.320 -0.000 0.000 0.278 429 K C -0.868 175.548 176.600 -0.307 0.000 1.018 429 K CA -0.136 56.018 56.287 -0.222 0.000 0.981 429 K CB 0.556 32.960 32.500 -0.159 0.000 0.933 429 K HN 0.327 nan 8.250 nan 0.000 0.477 430 V N 3.306 122.873 119.914 -0.579 0.000 2.555 430 V HA 0.293 4.413 4.120 -0.000 0.000 0.302 430 V C -0.549 175.169 176.094 -0.628 0.000 1.038 430 V CA -0.787 61.080 62.300 -0.721 0.000 0.887 430 V CB 2.039 33.109 31.823 -1.255 0.000 0.991 430 V HN 0.869 nan 8.190 nan 0.000 0.434 431 T N 6.153 120.516 114.554 -0.318 0.000 2.809 431 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 431 T C -0.318 174.343 174.700 -0.066 0.000 0.992 431 T CA -0.255 61.748 62.100 -0.162 0.000 0.957 431 T CB 0.913 69.739 68.868 -0.070 0.000 0.942 431 T HN 0.340 nan 8.240 nan 0.000 0.439 435 L N 3.755 125.020 121.223 0.071 0.000 2.380 435 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 435 L C 0.232 177.283 176.870 0.302 0.000 1.138 435 L CA -0.262 54.543 54.840 -0.059 0.000 0.832 435 L CB 0.741 42.703 42.059 -0.162 0.000 1.124 435 L HN 0.615 nan 8.230 nan 0.000 0.454 436 D N 2.994 123.690 120.400 0.493 0.000 2.295 436 D HA 0.039 4.679 4.640 -0.000 0.000 0.248 436 D C 0.362 176.715 176.300 0.089 0.000 1.154 436 D CA -0.089 54.009 54.000 0.164 0.000 0.857 436 D CB 1.266 42.110 40.800 0.074 0.000 1.117 436 D HN 0.514 nan 8.370 nan 0.000 0.468 437 Q N 2.670 122.459 119.800 -0.019 0.000 2.431 437 Q HA 0.049 4.388 4.340 -0.000 0.000 0.210 437 Q C 0.168 176.130 176.000 -0.062 0.000 0.958 437 Q CA 0.213 55.997 55.803 -0.032 0.000 0.957 437 Q CB 0.354 29.092 28.738 -0.001 0.000 1.007 437 Q HN 0.330 nan 8.270 nan 0.000 0.511 438 N N 0.342 118.992 118.700 -0.082 0.000 2.241 438 N HA 0.048 4.787 4.740 -0.000 0.000 0.238 438 N C -0.201 175.251 175.510 -0.097 0.000 1.244 438 N CA -0.015 52.979 53.050 -0.093 0.000 0.880 438 N CB 0.653 39.067 38.487 -0.121 0.000 1.179 438 N HN 0.140 nan 8.380 nan 0.000 0.513 439 N N 0.550 119.209 118.700 -0.068 0.000 2.690 439 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 439 N C 1.095 176.437 175.510 -0.281 0.000 1.125 439 N CA 1.298 54.269 53.050 -0.131 0.000 0.794 439 N CB -0.655 37.777 38.487 -0.092 0.000 1.152 439 N HN 0.564 nan 8.380 nan 0.000 0.571 440 R N 0.589 120.955 120.500 -0.223 0.000 0.578 440 R HA 0.397 4.737 4.340 -0.000 0.000 0.048 440 R C 1.206 177.363 176.300 -0.239 0.000 0.480 440 R CA 1.575 57.553 56.100 -0.203 0.000 2.166 440 R CB -1.415 28.790 30.300 -0.158 0.000 0.498 440 R HN 0.499 nan 8.270 nan 0.000 0.803 441 E N 1.729 121.856 120.200 -0.121 0.000 2.003 441 E HA 0.344 4.694 4.350 -0.000 0.000 0.279 441 E C -0.666 176.030 176.600 0.160 0.000 1.132 441 E CA -0.228 56.160 56.400 -0.020 0.000 0.888 441 E CB -1.084 28.634 29.700 0.030 0.000 1.056 441 E HN 0.649 nan 8.360 nan 0.000 0.399 442 H N 0.321 119.457 119.070 0.111 0.000 2.683 442 H HA 0.283 4.839 4.556 -0.000 0.000 0.339 442 H C 0.177 175.559 175.328 0.091 0.000 1.081 442 H CA -0.882 55.263 56.048 0.162 0.000 1.432 442 H CB 1.538 31.359 29.762 0.098 0.000 1.462 442 H HN 0.431 nan 8.280 nan 0.000 0.557 443 V N 6.402 126.401 119.914 0.142 0.000 2.470 443 V HA 0.090 4.210 4.120 -0.000 0.000 0.276 443 V C 0.428 176.475 176.094 -0.077 0.000 1.040 443 V CA 0.352 62.559 62.300 -0.155 0.000 1.008 443 V CB -0.269 31.242 31.823 -0.521 0.000 0.990 443 V HN 0.541 nan 8.190 nan 0.000 0.477 444 I N 4.066 124.605 120.570 -0.053 0.000 2.730 444 I HA 0.681 4.851 4.170 -0.000 0.000 0.298 444 I C -0.969 175.208 176.117 0.100 0.000 1.089 444 I CA -0.528 60.827 61.300 0.092 0.000 1.041 444 I CB 2.519 40.579 38.000 0.101 0.000 1.235 444 I HN 0.504 nan 8.210 nan 0.000 0.423 445 D N 2.651 123.197 120.400 0.243 0.000 2.706 445 D HA 0.770 5.410 4.640 -0.000 0.000 0.225 445 D C -1.670 174.736 176.300 0.177 0.000 1.241 445 D CA -0.112 54.026 54.000 0.230 0.000 0.784 445 D CB 2.500 43.516 40.800 0.361 0.000 1.521 445 D HN 0.754 nan 8.370 nan 0.000 0.461 446 A N 0.879 123.769 122.820 0.117 0.000 2.564 446 A HA 0.955 5.275 4.320 -0.000 0.000 0.288 446 A C -1.623 176.018 177.584 0.094 0.000 1.164 446 A CA -0.667 51.361 52.037 -0.016 0.000 0.712 446 A CB 1.262 20.230 19.000 -0.054 0.000 1.303 446 A HN 0.727 nan 8.150 nan 0.000 0.418 447 F N -1.963 117.993 119.950 0.009 0.000 2.744 447 F HA 0.758 5.285 4.527 -0.001 0.000 0.311 447 F C -1.067 174.703 175.800 -0.050 0.000 1.144 447 F CA -1.008 56.991 58.000 -0.000 0.000 0.938 447 F CB 1.043 40.065 39.000 0.038 0.000 1.292 447 F HN 0.585 nan 8.300 nan 0.000 0.444 448 R N 1.713 122.383 120.500 0.282 0.000 2.514 448 R HA 0.602 4.942 4.340 -0.000 0.000 0.301 448 R C -2.714 173.648 176.300 0.103 0.000 0.962 448 R CA -1.779 54.384 56.100 0.105 0.000 0.882 448 R CB 1.827 32.131 30.300 0.006 0.000 1.143 448 R HN 0.403 nan 8.270 nan 0.000 0.452 449 P HA -0.074 nan 4.420 nan 0.000 0.267 449 P C -0.859 176.233 177.300 -0.346 0.000 1.200 449 P CA -0.004 62.700 63.100 -0.659 0.000 0.772 449 P CB 0.499 31.477 31.700 -1.203 0.000 0.855 450 D N 1.825 122.100 120.400 -0.208 0.000 2.411 450 D HA 0.028 4.667 4.640 -0.000 0.000 0.225 450 D C 1.117 177.475 176.300 0.096 0.000 1.156 450 D CA -0.454 53.557 54.000 0.018 0.000 0.874 450 D CB 0.363 41.232 40.800 0.115 0.000 1.034 450 D HN 0.088 nan 8.370 nan 0.000 0.502 451 V N 2.125 122.066 119.914 0.046 0.000 2.982 451 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 451 V C 1.551 177.747 176.094 0.170 0.000 1.122 451 V CA 2.113 64.485 62.300 0.120 0.000 1.143 451 V CB -1.498 30.367 31.823 0.071 0.000 0.726 451 V HN 0.657 nan 8.190 nan 0.000 0.507 452 T N -3.189 111.452 114.554 0.144 0.000 3.060 452 T HA 0.167 4.517 4.350 -0.000 0.000 0.249 452 T C 1.013 175.798 174.700 0.143 0.000 1.079 452 T CA 0.648 62.823 62.100 0.125 0.000 1.013 452 T CB -0.073 68.846 68.868 0.085 0.000 0.975 452 T HN 0.546 nan 8.240 nan 0.000 0.518 453 S N 1.587 117.415 115.700 0.213 0.000 2.580 453 S HA 0.294 4.763 4.470 -0.000 0.000 0.274 453 S C 1.642 176.335 174.600 0.154 0.000 1.329 453 S CA -0.074 58.243 58.200 0.195 0.000 1.036 453 S CB 0.869 64.242 63.200 0.288 0.000 0.919 453 S HN 0.542 nan 8.310 nan 0.000 0.515 454 S N 3.377 119.106 115.700 0.049 0.000 2.447 454 S HA -0.067 4.403 4.470 -0.000 0.000 0.233 454 S C 1.737 176.285 174.600 -0.088 0.000 1.006 454 S CA 1.074 59.270 58.200 -0.006 0.000 0.957 454 S CB -0.467 62.711 63.200 -0.036 0.000 0.773 454 S HN 0.611 nan 8.310 nan 0.000 0.507 455 S N 0.906 116.488 115.700 -0.196 0.000 2.474 455 S HA 0.167 4.637 4.470 -0.000 0.000 0.235 455 S C 0.517 174.681 174.600 -0.728 0.000 0.997 455 S CA 0.789 58.673 58.200 -0.527 0.000 0.949 455 S CB -0.364 62.374 63.200 -0.769 0.000 0.766 455 S HN 0.716 nan 8.310 nan 0.000 0.517 456 F N 0.650 120.686 119.950 0.143 0.000 2.683 456 F HA 0.348 4.874 4.527 -0.001 0.000 0.306 456 F C 0.852 176.856 175.800 0.339 0.000 1.102 456 F CA -0.615 57.547 58.000 0.269 0.000 1.244 456 F CB 0.269 39.468 39.000 0.333 0.000 1.029 456 F HN -0.055 nan 8.300 nan 0.000 0.545 457 Q N 0.934 120.895 119.800 0.269 0.000 2.316 457 Q HA 0.221 4.561 4.340 -0.000 0.000 0.215 457 Q C 0.345 176.307 176.000 -0.063 0.000 1.020 457 Q CA -0.654 55.265 55.803 0.194 0.000 0.970 457 Q CB 0.698 29.472 28.738 0.060 0.000 1.187 457 Q HN 0.251 nan 8.270 nan 0.000 0.546 458 R N 1.452 121.694 120.500 -0.431 0.000 2.484 458 R HA 0.110 4.450 4.340 -0.000 0.000 0.293 458 R C -2.107 173.804 176.300 -0.648 0.000 1.023 458 R CA -1.081 54.261 56.100 -1.263 0.000 1.037 458 R CB -0.137 29.346 30.300 -1.361 0.000 0.951 458 R HN 0.232 nan 8.270 nan 0.000 0.418 459 P HA -0.090 nan 4.420 nan 0.000 0.264 459 P C -0.211 176.937 177.300 -0.254 0.000 1.183 459 P CA -0.040 62.872 63.100 -0.313 0.000 0.763 459 P CB 0.946 32.500 31.700 -0.244 0.000 0.807 460 V N 1.799 121.600 119.914 -0.187 0.000 3.212 460 V HA 0.076 4.196 4.120 -0.000 0.000 0.244 460 V C 0.917 176.938 176.094 -0.122 0.000 1.151 460 V CA 1.130 63.344 62.300 -0.144 0.000 1.119 460 V CB -0.252 31.500 31.823 -0.118 0.000 0.838 460 V HN 0.526 nan 8.190 nan 0.000 0.470 461 N N 0.136 118.759 118.700 -0.128 0.000 2.671 461 N HA 0.258 4.998 4.740 -0.000 0.000 0.303 461 N C -0.540 174.887 175.510 -0.138 0.000 1.277 461 N CA -0.501 52.477 53.050 -0.119 0.000 0.933 461 N CB 0.749 39.168 38.487 -0.112 0.000 1.190 461 N HN 0.178 nan 8.380 nan 0.000 0.600 465 I N 1.476 121.939 120.570 -0.179 0.000 2.683 465 I HA 0.160 4.329 4.170 -0.000 0.000 0.286 465 I C 1.237 177.233 176.117 -0.203 0.000 1.175 465 I CA -0.021 61.181 61.300 -0.164 0.000 1.429 465 I CB 0.272 38.181 38.000 -0.151 0.000 1.371 465 I HN 0.542 nan 8.210 nan 0.000 0.569 466 A N 5.378 128.093 122.820 -0.174 0.000 2.425 466 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 466 A C 0.179 177.690 177.584 -0.123 0.000 1.077 466 A CA 0.040 51.994 52.037 -0.138 0.000 0.781 466 A CB 0.615 19.538 19.000 -0.127 0.000 1.020 466 A HN 0.666 nan 8.150 nan 0.000 0.494 467 S N -0.136 115.626 115.700 0.105 0.000 2.546 467 S HA 0.749 5.219 4.470 -0.000 0.000 0.272 467 S C 0.056 174.862 174.600 0.343 0.000 1.140 467 S CA 0.464 58.780 58.200 0.193 0.000 0.920 467 S CB 1.265 64.442 63.200 -0.038 0.000 1.083 467 S HN 2.240 nan 8.310 nan 0.000 0.476 468 G N 1.905 110.862 108.800 0.263 0.000 2.570 468 G HA2 0.200 4.160 3.960 -0.000 0.000 0.072 468 G HA3 0.200 4.160 3.960 -0.000 0.000 0.072 468 G C -1.329 173.506 174.900 -0.108 0.000 1.030 468 G CA 0.334 45.435 45.100 0.002 0.000 1.277 468 G HN 1.035 nan 8.290 nan 0.000 0.559 469 C N 2.395 121.513 119.300 -0.304 0.000 2.362 469 C HA 0.539 4.998 4.460 -0.000 0.000 0.309 469 C C -1.503 173.249 174.990 -0.397 0.000 1.110 469 C CA -0.746 58.153 59.018 -0.197 0.000 1.485 469 C CB 1.418 29.216 27.740 0.097 0.000 1.949 469 C HN 0.468 nan 8.230 nan 0.000 0.419 470 P HA 0.002 nan 4.420 nan 0.000 0.221 470 P C 0.393 177.623 177.300 -0.117 0.000 1.150 470 P CA 1.166 64.159 63.100 -0.178 0.000 0.800 470 P CB 0.189 31.884 31.700 -0.008 0.000 0.787 471 L N -2.284 118.871 121.223 -0.114 0.000 3.100 471 L HA 0.291 4.631 4.340 -0.000 0.000 0.259 471 L C 1.032 177.955 176.870 0.089 0.000 1.316 471 L CA -0.440 54.284 54.840 -0.194 0.000 0.992 471 L CB -0.328 41.504 42.059 -0.379 0.000 1.390 471 L HN -0.119 nan 8.230 nan 0.000 0.550 472 F N 0.941 120.882 119.950 -0.015 0.000 2.075 472 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 472 F C 0.950 176.780 175.800 0.050 0.000 1.113 472 F CA 0.573 58.577 58.000 0.006 0.000 1.218 472 F CB 0.258 39.241 39.000 -0.029 0.000 0.984 472 F HN 0.312 nan 8.300 nan 0.000 0.472 473 C N 1.439 120.778 119.300 0.066 0.000 2.642 473 C HA 0.488 4.948 4.460 -0.000 0.000 0.344 473 C C -2.715 172.230 174.990 -0.076 0.000 1.110 473 C CA -1.929 57.018 59.018 -0.119 0.000 1.298 473 C CB 0.823 28.410 27.740 -0.255 0.000 1.827 473 C HN 0.078 nan 8.230 nan 0.000 0.467 474 P HA -0.021 nan 4.420 nan 0.000 0.262 474 P C 0.653 177.814 177.300 -0.230 0.000 1.182 474 P CA 0.496 63.306 63.100 -0.483 0.000 0.761 474 P CB 0.703 32.199 31.700 -0.339 0.000 0.795 475 V N 3.170 122.968 119.914 -0.194 0.000 3.186 475 V HA -0.191 3.928 4.120 -0.000 0.000 0.270 475 V C 1.642 177.720 176.094 -0.026 0.000 1.149 475 V CA 2.587 64.857 62.300 -0.050 0.000 1.160 475 V CB -1.025 30.788 31.823 -0.016 0.000 0.758 475 V HN 0.693 nan 8.190 nan 0.000 0.516 476 S N -0.703 114.960 115.700 -0.062 0.000 2.456 476 S HA 0.205 4.675 4.470 -0.000 0.000 0.224 476 S C 1.377 175.981 174.600 0.006 0.000 1.035 476 S CA 0.638 58.825 58.200 -0.022 0.000 0.940 476 S CB -0.258 62.919 63.200 -0.038 0.000 0.799 476 S HN 0.702 nan 8.310 nan 0.000 0.508 480 A N 0.682 123.536 122.820 0.056 0.000 1.861 480 A HA 0.424 4.744 4.320 -0.000 0.000 0.214 480 A C 0.962 178.567 177.584 0.036 0.000 1.322 480 A CA 1.879 53.943 52.037 0.045 0.000 0.601 480 A CB -1.279 17.738 19.000 0.030 0.000 0.966 480 A HN 0.454 nan 8.150 nan 0.000 0.471 481 K N 2.075 122.488 120.400 0.021 0.000 2.206 481 K HA 0.483 4.803 4.320 -0.000 0.000 0.268 481 K C -0.590 176.008 176.600 -0.003 0.000 1.111 481 K CA -0.275 56.016 56.287 0.006 0.000 0.955 481 K CB -0.955 31.544 32.500 -0.001 0.000 1.406 481 K HN 0.744 nan 8.250 nan 0.000 0.427 482 N N -0.765 117.930 118.700 -0.009 0.000 2.647 482 N HA 0.226 4.966 4.740 -0.000 0.000 0.266 482 N C 0.194 175.639 175.510 -0.109 0.000 1.373 482 N CA -0.286 52.741 53.050 -0.038 0.000 0.807 482 N CB 1.736 40.256 38.487 0.055 0.000 1.513 482 N HN 0.259 nan 8.380 nan 0.000 0.505 483 S N -1.322 114.218 115.700 -0.266 0.000 2.575 483 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 483 S C 0.680 175.077 174.600 -0.338 0.000 0.966 483 S CA -0.144 57.872 58.200 -0.307 0.000 0.911 483 S CB -0.609 62.379 63.200 -0.353 0.000 0.780 483 S HN 0.576 nan 8.310 nan 0.000 0.514 484 Y N 1.234 121.512 120.300 -0.038 0.000 2.301 484 Y HA 0.301 4.851 4.550 -0.001 0.000 0.295 484 Y C 0.963 176.779 175.900 -0.140 0.000 1.119 484 Y CA -0.110 57.953 58.100 -0.061 0.000 1.162 484 Y CB 0.103 38.518 38.460 -0.075 0.000 1.046 484 Y HN 0.107 nan 8.280 nan 0.000 0.538 485 V N 1.836 121.723 119.914 -0.045 0.000 2.383 485 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 485 V C -0.496 175.553 176.094 -0.075 0.000 1.036 485 V CA -0.547 61.642 62.300 -0.185 0.000 0.889 485 V CB 1.147 32.832 31.823 -0.230 0.000 0.985 485 V HN 0.142 nan 8.190 nan 0.000 0.459 486 R N 3.027 123.494 120.500 -0.055 0.000 2.584 486 R HA 0.470 4.809 4.340 -0.000 0.000 0.276 486 R C -0.585 175.719 176.300 0.007 0.000 1.046 486 R CA -0.383 55.713 56.100 -0.007 0.000 0.906 486 R CB 1.225 31.535 30.300 0.016 0.000 1.215 486 R HN 0.676 nan 8.270 nan 0.000 0.449 487 D N 2.380 122.789 120.400 0.014 0.000 2.811 487 D HA -0.210 4.430 4.640 -0.000 0.000 0.231 487 D C -0.749 175.560 176.300 0.015 0.000 1.157 487 D CA 1.956 55.968 54.000 0.020 0.000 0.716 487 D CB -0.780 40.038 40.800 0.032 0.000 1.077 487 D HN 0.854 nan 8.370 nan 0.000 0.428 488 D N -1.960 118.452 120.400 0.021 0.000 2.689 488 D HA -0.175 4.465 4.640 -0.000 0.000 0.237 488 D C -0.686 175.628 176.300 0.022 0.000 1.148 488 D CA 1.474 55.508 54.000 0.056 0.000 0.656 488 D CB -0.952 39.886 40.800 0.064 0.000 1.050 488 D HN 0.712 nan 8.370 nan 0.000 0.426 489 A N -0.115 122.654 122.820 -0.086 0.000 2.589 489 A HA 0.730 5.049 4.320 -0.000 0.000 0.296 489 A C -0.394 176.971 177.584 -0.365 0.000 1.062 489 A CA -0.484 51.423 52.037 -0.216 0.000 0.686 489 A CB 1.255 20.114 19.000 -0.235 0.000 1.282 489 A HN 0.652 nan 8.150 nan 0.000 0.404 490 I N -2.307 117.953 120.570 -0.516 0.000 3.002 490 I HA 0.929 5.099 4.170 -0.000 0.000 0.310 490 I C -1.606 174.167 176.117 -0.574 0.000 1.087 490 I CA -1.113 59.923 61.300 -0.440 0.000 1.017 490 I CB 2.182 39.879 38.000 -0.506 0.000 1.226 490 I HN 0.414 nan 8.210 nan 0.000 0.443 491 F N 4.284 124.140 119.950 -0.157 0.000 2.493 491 F HA 0.594 5.121 4.527 -0.001 0.000 0.329 491 F C -0.291 175.449 175.800 -0.100 0.000 1.126 491 F CA -0.700 57.219 58.000 -0.135 0.000 0.937 491 F CB 1.823 40.761 39.000 -0.105 0.000 1.146 491 F HN 0.170 nan 8.300 nan 0.000 0.442 492 I N 3.244 123.846 120.570 0.052 0.000 2.412 492 I HA 0.402 4.572 4.170 -0.000 0.000 0.296 492 I C -0.394 175.788 176.117 0.109 0.000 0.987 492 I CA -0.833 60.527 61.300 0.100 0.000 1.180 492 I CB 1.866 39.963 38.000 0.162 0.000 1.340 492 I HN 0.578 nan 8.210 nan 0.000 0.455 493 K N 4.279 124.725 120.400 0.077 0.000 2.371 493 K HA 0.834 5.154 4.320 -0.000 0.000 0.251 493 K C -1.449 175.183 176.600 0.053 0.000 0.934 493 K CA -0.505 55.795 56.287 0.023 0.000 0.798 493 K CB 2.496 34.980 32.500 -0.026 0.000 1.204 493 K HN 0.766 nan 8.250 nan 0.000 0.427 494 A N 4.501 127.343 122.820 0.036 0.000 2.414 494 A HA 0.709 5.029 4.320 -0.000 0.000 0.306 494 A C -1.165 176.429 177.584 0.017 0.000 1.054 494 A CA -0.830 51.241 52.037 0.056 0.000 0.724 494 A CB 0.780 19.868 19.000 0.147 0.000 1.267 494 A HN 0.698 nan 8.150 nan 0.000 0.418 495 I N 2.383 122.968 120.570 0.025 0.000 2.468 495 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 495 I C -0.970 175.162 176.117 0.026 0.000 1.039 495 I CA -0.770 60.548 61.300 0.031 0.000 1.074 495 I CB 2.095 40.101 38.000 0.009 0.000 1.228 495 I HN 0.306 nan 8.210 nan 0.000 0.436 496 V N 4.627 124.607 119.914 0.109 0.000 2.350 496 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 496 V C 0.006 176.136 176.094 0.060 0.000 1.028 496 V CA -0.544 61.814 62.300 0.096 0.000 0.860 496 V CB 1.427 33.420 31.823 0.283 0.000 0.990 496 V HN 0.679 nan 8.190 nan 0.000 0.453 497 D N 3.812 124.201 120.400 -0.019 0.000 2.493 497 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 497 D C 0.733 177.023 176.300 -0.017 0.000 1.142 497 D CA 0.391 54.374 54.000 -0.028 0.000 0.872 497 D CB 0.785 41.542 40.800 -0.071 0.000 1.173 497 D HN 0.489 nan 8.370 nan 0.000 0.467 498 L N 3.016 124.245 121.223 0.011 0.000 2.700 498 L HA 0.135 4.475 4.340 -0.000 0.000 0.234 498 L C 0.579 177.447 176.870 -0.004 0.000 1.156 498 L CA -0.166 54.688 54.840 0.024 0.000 0.946 498 L CB -0.199 41.896 42.059 0.061 0.000 1.216 498 L HN 0.368 nan 8.230 nan 0.000 0.493 499 T N 1.019 115.556 114.554 -0.029 0.000 2.829 499 T HA 0.264 4.613 4.350 -0.000 0.000 0.293 499 T C 1.218 175.891 174.700 -0.046 0.000 0.970 499 T CA 1.102 63.182 62.100 -0.034 0.000 1.168 499 T CB 0.803 69.646 68.868 -0.042 0.000 0.911 499 T HN 0.636 nan 8.240 nan 0.000 0.535 500 G N 2.760 111.542 108.800 -0.030 0.000 2.194 500 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.236 500 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.236 500 G C 0.071 174.957 174.900 -0.023 0.000 0.987 500 G CA -0.303 44.777 45.100 -0.033 0.000 0.635 500 G HN 0.626 nan 8.290 nan 0.000 0.520 501 L N 0.000 121.218 121.223 -0.008 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.846 54.840 0.009 0.000 0.813 501 L CB 0.000 42.086 42.059 0.045 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502