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 2y8g_1_A DATA FIRST_RESID 330 DATA SEQUENCE ESNVLQMQCK LFVFDKTSQS WVAVGRGLLR LNDMASTDDG TLQSRLVMRT DATA SEQUENCE QGSLRLILNT KLWAQMQIDK ASEKSIRITA MDXXDQGVKV FLISASSKDT DATA SEQUENCE GQLYAALHHR ILALRSRVEQ EQEAK 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 330 E HA 0.000 nan 4.350 nan 0.000 0.291 330 E C 0.000 176.591 176.600 -0.015 0.000 1.382 330 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 330 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 331 S N 1.664 117.354 115.700 -0.016 0.000 2.502 331 S HA 0.313 4.783 4.470 0.000 0.000 0.304 331 S C -0.866 173.726 174.600 -0.012 0.000 1.097 331 S CA -0.776 57.416 58.200 -0.013 0.000 1.045 331 S CB 1.018 64.209 63.200 -0.014 0.000 1.019 331 S HN 0.532 nan 8.310 nan 0.000 0.481 332 N N 4.082 122.777 118.700 -0.009 0.000 2.470 332 N HA 0.130 4.870 4.740 0.000 0.000 0.268 332 N C 0.786 176.293 175.510 -0.005 0.000 1.136 332 N CA -0.184 52.862 53.050 -0.006 0.000 0.961 332 N CB 1.084 39.569 38.487 -0.003 0.000 1.067 332 N HN 0.467 nan 8.380 nan 0.000 0.468 333 V N 3.720 123.632 119.914 -0.003 0.000 2.492 333 V HA 0.050 4.170 4.120 0.000 0.000 0.241 333 V C 0.405 176.501 176.094 0.003 0.000 1.041 333 V CA 0.915 63.214 62.300 -0.002 0.000 1.057 333 V CB -0.395 31.427 31.823 -0.002 0.000 0.711 333 V HN 0.723 nan 8.190 nan 0.000 0.468 334 L N -1.696 119.532 121.223 0.008 0.000 2.540 334 L HA 0.750 5.090 4.340 0.000 0.000 0.256 334 L C -1.013 175.866 176.870 0.014 0.000 1.001 334 L CA -0.656 54.191 54.840 0.013 0.000 0.843 334 L CB 1.945 44.015 42.059 0.019 0.000 1.436 334 L HN 0.073 nan 8.230 nan 0.000 0.410 335 Q N 2.267 122.075 119.800 0.014 0.000 2.331 335 Q HA 0.877 5.217 4.340 0.000 0.000 0.272 335 Q C -1.679 174.331 176.000 0.017 0.000 1.062 335 Q CA -0.773 55.038 55.803 0.014 0.000 0.806 335 Q CB 2.253 30.996 28.738 0.009 0.000 1.312 335 Q HN 0.904 nan 8.270 nan 0.000 0.431 336 M N 0.927 120.539 119.600 0.020 0.000 2.465 336 M HA 0.445 4.925 4.480 0.000 0.000 0.284 336 M C -1.324 174.988 176.300 0.020 0.000 1.212 336 M CA -1.145 54.168 55.300 0.021 0.000 0.910 336 M CB 2.052 34.669 32.600 0.029 0.000 1.725 336 M HN 0.483 nan 8.290 nan 0.000 0.477 337 Q N 2.140 121.950 119.800 0.016 0.000 2.332 337 Q HA 0.619 4.959 4.340 0.000 0.000 0.263 337 Q C -0.947 175.065 176.000 0.020 0.000 0.979 337 Q CA 0.259 56.070 55.803 0.014 0.000 0.885 337 Q CB 0.796 29.540 28.738 0.010 0.000 1.218 337 Q HN 0.934 nan 8.270 nan 0.000 0.405 338 C N 0.956 120.268 119.300 0.019 0.000 3.272 338 C HA 0.793 5.253 4.460 0.000 0.000 0.363 338 C C -1.381 173.617 174.990 0.014 0.000 1.514 338 C CA -1.240 57.796 59.018 0.030 0.000 1.185 338 C CB 1.007 28.776 27.740 0.049 0.000 1.716 338 C HN 0.946 nan 8.230 nan 0.000 0.440 339 K N 0.423 120.840 120.400 0.029 0.000 2.324 339 K HA 0.767 5.087 4.320 0.000 0.000 0.253 339 K C -1.731 174.851 176.600 -0.031 0.000 0.932 339 K CA -0.516 55.742 56.287 -0.047 0.000 0.799 339 K CB 1.750 34.218 32.500 -0.055 0.000 1.154 339 K HN 0.776 nan 8.250 nan 0.000 0.425 340 L N 4.446 125.576 121.223 -0.154 0.000 2.317 340 L HA 0.603 4.943 4.340 0.000 0.000 0.281 340 L C -1.751 174.984 176.870 -0.225 0.000 1.024 340 L CA -0.061 54.760 54.840 -0.032 0.000 0.810 340 L CB 0.782 42.837 42.059 -0.007 0.000 1.240 340 L HN 0.544 nan 8.230 nan 0.000 0.427 341 F N 3.963 123.972 119.950 0.098 0.000 2.563 341 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 341 F C -0.108 175.913 175.800 0.370 0.000 1.076 341 F CA -0.883 57.224 58.000 0.180 0.000 0.921 341 F CB 2.053 41.106 39.000 0.089 0.000 1.209 341 F HN 0.393 nan 8.300 nan 0.000 0.462 342 V N -0.236 120.031 119.914 0.589 0.000 2.667 342 V HA 0.564 4.684 4.120 0.000 0.000 0.308 342 V C -0.931 175.538 176.094 0.626 0.000 1.048 342 V CA -0.972 61.676 62.300 0.579 0.000 0.928 342 V CB 1.720 33.728 31.823 0.309 0.000 1.004 342 V HN 0.644 nan 8.190 nan 0.000 0.444 343 F N 3.297 123.449 119.950 0.336 0.000 2.424 343 F HA 0.539 5.066 4.527 -0.000 0.000 0.356 343 F C 0.178 175.940 175.800 -0.064 0.000 1.110 343 F CA -0.246 57.665 58.000 -0.147 0.000 1.161 343 F CB 0.874 39.550 39.000 -0.539 0.000 1.115 343 F HN 0.847 nan 8.300 nan 0.000 0.507 344 D N 5.339 125.317 120.400 -0.703 0.000 2.359 344 D HA 0.135 4.775 4.640 0.000 0.000 0.230 344 D C 0.809 176.718 176.300 -0.652 0.000 1.118 344 D CA -0.441 53.282 54.000 -0.462 0.000 0.844 344 D CB 1.077 41.701 40.800 -0.293 0.000 1.059 344 D HN 0.674 nan 8.370 nan 0.000 0.493 345 K N 1.369 121.601 120.400 -0.279 0.000 2.211 345 K HA -0.164 4.156 4.320 0.000 0.000 0.203 345 K C 1.454 177.975 176.600 -0.133 0.000 1.050 345 K CA 1.580 57.793 56.287 -0.124 0.000 0.945 345 K CB -0.436 32.076 32.500 0.019 0.000 0.732 345 K HN 0.432 nan 8.250 nan 0.000 0.451 346 T N -0.426 114.047 114.554 -0.136 0.000 2.701 346 T HA -0.140 4.210 4.350 0.000 0.000 0.263 346 T C 2.230 176.862 174.700 -0.113 0.000 1.040 346 T CA 1.421 63.464 62.100 -0.095 0.000 1.147 346 T CB -0.536 68.290 68.868 -0.071 0.000 0.865 346 T HN 0.385 nan 8.240 nan 0.000 0.426 347 S N 0.121 115.721 115.700 -0.166 0.000 2.548 347 S HA 0.122 4.592 4.470 0.000 0.000 0.215 347 S C 0.704 175.182 174.600 -0.204 0.000 0.976 347 S CA -0.139 57.970 58.200 -0.152 0.000 0.908 347 S CB -0.421 62.700 63.200 -0.132 0.000 0.781 347 S HN 0.427 nan 8.310 nan 0.000 0.519 348 Q N 1.217 120.821 119.800 -0.326 0.000 2.451 348 Q HA -0.154 4.186 4.340 0.000 0.000 0.305 348 Q C -0.147 175.600 176.000 -0.421 0.000 1.345 348 Q CA 1.172 56.767 55.803 -0.347 0.000 0.854 348 Q CB -2.461 26.250 28.738 -0.046 0.000 1.162 348 Q HN 0.964 nan 8.270 nan 0.000 0.440 349 S N -2.561 112.709 115.700 -0.716 0.000 2.607 349 S HA 0.696 5.166 4.470 0.000 0.000 0.273 349 S C -0.676 173.627 174.600 -0.496 0.000 1.148 349 S CA -1.067 56.880 58.200 -0.422 0.000 0.833 349 S CB 1.340 64.452 63.200 -0.146 0.000 1.130 349 S HN 0.285 nan 8.310 nan 0.000 0.470 350 W N 1.158 122.465 121.300 0.011 0.000 2.253 350 W HA 0.528 5.188 4.660 0.000 0.000 0.322 350 W C -0.464 176.147 176.519 0.153 0.000 1.342 350 W CA -0.560 56.861 57.345 0.126 0.000 1.218 350 W CB 0.903 30.416 29.460 0.088 0.000 1.205 350 W HN 0.471 nan 8.180 nan 0.000 0.551 351 V N 4.214 124.398 119.914 0.449 0.000 2.357 351 V HA 0.485 4.605 4.120 0.000 0.000 0.284 351 V C 0.370 176.665 176.094 0.334 0.000 1.018 351 V CA -1.312 61.169 62.300 0.302 0.000 0.841 351 V CB 0.739 32.648 31.823 0.142 0.000 0.991 351 V HN 0.634 nan 8.190 nan 0.000 0.437 352 A N 4.507 127.461 122.820 0.224 0.000 2.454 352 A HA 0.440 4.760 4.320 0.000 0.000 0.260 352 A C 1.015 178.508 177.584 -0.151 0.000 1.106 352 A CA -0.089 51.834 52.037 -0.191 0.000 0.780 352 A CB 0.603 19.436 19.000 -0.279 0.000 1.044 352 A HN 0.724 nan 8.150 nan 0.000 0.498 353 V N 2.858 122.647 119.914 -0.208 0.000 2.446 353 V HA 0.376 4.496 4.120 0.000 0.000 0.244 353 V C 1.505 177.508 176.094 -0.152 0.000 1.039 353 V CA 1.730 63.957 62.300 -0.121 0.000 1.045 353 V CB -1.307 30.469 31.823 -0.078 0.000 0.681 353 V HN 1.718 nan 8.190 nan 0.000 0.459 354 G N -0.279 108.374 108.800 -0.244 0.000 2.331 354 G HA2 0.010 3.970 3.960 0.000 0.000 0.402 354 G HA3 0.010 3.970 3.960 0.000 0.000 0.402 354 G C -0.832 173.973 174.900 -0.158 0.000 1.275 354 G CA -0.879 44.108 45.100 -0.189 0.000 1.003 354 G HN 0.219 nan 8.290 nan 0.000 0.500 355 R N -0.497 119.943 120.500 -0.101 0.000 2.549 355 R HA 0.731 5.071 4.340 0.000 0.000 0.267 355 R C 0.574 176.847 176.300 -0.045 0.000 1.045 355 R CA 0.273 56.334 56.100 -0.065 0.000 1.115 355 R CB 1.413 31.686 30.300 -0.044 0.000 1.121 355 R HN 1.558 nan 8.270 nan 0.000 0.543 356 G N 0.251 109.035 108.800 -0.028 0.000 2.430 356 G HA2 0.281 4.241 3.960 0.000 0.000 0.300 356 G HA3 0.281 4.241 3.960 0.000 0.000 0.300 356 G C -1.762 173.134 174.900 -0.007 0.000 1.330 356 G CA -0.946 44.143 45.100 -0.019 0.000 0.813 356 G HN 0.304 nan 8.290 nan 0.000 0.487 357 L N 0.726 121.947 121.223 -0.005 0.000 2.264 357 L HA 0.551 4.891 4.340 0.000 0.000 0.289 357 L C -0.448 176.425 176.870 0.006 0.000 1.044 357 L CA -0.752 54.089 54.840 0.002 0.000 0.807 357 L CB 1.425 43.485 42.059 0.001 0.000 1.192 357 L HN 0.457 nan 8.230 nan 0.000 0.425 358 L N 5.093 126.326 121.223 0.015 0.000 2.295 358 L HA 0.514 4.854 4.340 0.000 0.000 0.285 358 L C -0.434 176.449 176.870 0.023 0.000 1.035 358 L CA 0.069 54.923 54.840 0.024 0.000 0.806 358 L CB 1.112 43.197 42.059 0.043 0.000 1.214 358 L HN 0.498 nan 8.230 nan 0.000 0.426 359 R N 4.234 124.745 120.500 0.019 0.000 2.670 359 R HA 0.621 4.961 4.340 0.000 0.000 0.289 359 R C -1.569 174.743 176.300 0.020 0.000 0.965 359 R CA -1.038 55.072 56.100 0.016 0.000 0.899 359 R CB 1.974 32.279 30.300 0.007 0.000 1.173 359 R HN 0.541 nan 8.270 nan 0.000 0.456 360 L N 2.827 124.061 121.223 0.019 0.000 2.287 360 L HA 0.451 4.791 4.340 0.000 0.000 0.287 360 L C -1.232 175.639 176.870 0.002 0.000 1.022 360 L CA -0.335 54.514 54.840 0.015 0.000 0.814 360 L CB 1.094 43.165 42.059 0.020 0.000 1.217 360 L HN 0.488 nan 8.230 nan 0.000 0.420 361 N N 3.091 121.787 118.700 -0.007 0.000 2.321 361 N HA 0.432 5.172 4.740 0.000 0.000 0.299 361 N C -1.361 174.133 175.510 -0.026 0.000 1.048 361 N CA -0.573 52.468 53.050 -0.015 0.000 0.836 361 N CB 1.805 40.283 38.487 -0.016 0.000 1.269 361 N HN 0.512 nan 8.380 nan 0.000 0.486 362 D N 1.355 121.739 120.400 -0.027 0.000 2.185 362 D HA 0.404 5.044 4.640 0.000 0.000 0.247 362 D C 0.053 176.332 176.300 -0.036 0.000 1.027 362 D CA -0.253 53.725 54.000 -0.035 0.000 0.861 362 D CB 1.267 42.049 40.800 -0.030 0.000 1.202 362 D HN 0.377 nan 8.370 nan 0.000 0.453 363 M N 0.228 119.801 119.600 -0.045 0.000 2.106 363 M HA 0.737 5.217 4.480 0.000 0.000 0.288 363 M C -1.207 175.068 176.300 -0.042 0.000 0.941 363 M CA -1.132 54.144 55.300 -0.041 0.000 0.934 363 M CB 1.796 34.370 32.600 -0.043 0.000 1.551 363 M HN 0.186 nan 8.290 nan 0.000 0.437 364 A N 2.699 125.500 122.820 -0.033 0.000 2.301 364 A HA 0.574 4.894 4.320 0.000 0.000 0.298 364 A C 0.210 177.778 177.584 -0.026 0.000 1.185 364 A CA -0.492 51.527 52.037 -0.030 0.000 0.830 364 A CB 0.936 19.922 19.000 -0.025 0.000 1.112 364 A HN 0.915 nan 8.150 nan 0.000 0.508 365 S N 1.177 116.861 115.700 -0.026 0.000 2.549 365 S HA 0.186 4.656 4.470 0.000 0.000 0.286 365 S C 1.465 176.056 174.600 -0.015 0.000 1.314 365 S CA 0.334 58.522 58.200 -0.020 0.000 1.062 365 S CB 0.217 63.406 63.200 -0.018 0.000 0.865 365 S HN 1.129 nan 8.310 nan 0.000 0.498 366 T N 1.155 115.702 114.554 -0.012 0.000 3.148 366 T HA 0.144 4.494 4.350 0.000 0.000 0.253 366 T C 0.366 175.061 174.700 -0.007 0.000 1.134 366 T CA 0.338 62.432 62.100 -0.009 0.000 1.051 366 T CB -0.092 68.771 68.868 -0.008 0.000 0.959 366 T HN 0.573 nan 8.240 nan 0.000 0.525 367 D N 1.242 121.637 120.400 -0.007 0.000 2.463 367 D HA 0.089 4.729 4.640 0.000 0.000 0.237 367 D C 1.153 177.450 176.300 -0.005 0.000 1.013 367 D CA 0.471 54.468 54.000 -0.005 0.000 0.910 367 D CB 0.184 40.983 40.800 -0.003 0.000 1.080 367 D HN 0.353 nan 8.370 nan 0.000 0.498 368 D N -0.851 119.544 120.400 -0.007 0.000 2.474 368 D HA 0.185 4.825 4.640 0.000 0.000 0.213 368 D C 1.525 177.820 176.300 -0.010 0.000 1.120 368 D CA 0.597 54.593 54.000 -0.007 0.000 0.836 368 D CB 1.222 42.019 40.800 -0.006 0.000 1.019 368 D HN 0.210 nan 8.370 nan 0.000 0.507 369 G N 1.539 110.331 108.800 -0.012 0.000 2.196 369 G HA2 -0.315 3.645 3.960 0.000 0.000 0.268 369 G HA3 -0.315 3.645 3.960 0.000 0.000 0.268 369 G C 0.752 175.641 174.900 -0.019 0.000 0.975 369 G CA 1.046 46.137 45.100 -0.015 0.000 0.648 369 G HN 0.444 nan 8.290 nan 0.000 0.538 370 T N 0.013 114.555 114.554 -0.020 0.000 2.937 370 T HA 0.368 4.718 4.350 0.000 0.000 0.316 370 T C 0.219 174.897 174.700 -0.037 0.000 1.079 370 T CA 0.227 62.312 62.100 -0.025 0.000 1.131 370 T CB 0.474 69.329 68.868 -0.022 0.000 1.000 370 T HN 0.743 nan 8.240 nan 0.000 0.549 371 L N 5.284 126.479 121.223 -0.046 0.000 2.296 371 L HA 0.514 4.854 4.340 0.000 0.000 0.286 371 L C -0.588 176.228 176.870 -0.090 0.000 1.023 371 L CA -0.151 54.654 54.840 -0.059 0.000 0.812 371 L CB 1.540 43.569 42.059 -0.050 0.000 1.223 371 L HN 0.585 nan 8.230 nan 0.000 0.421 372 Q N 2.920 122.658 119.800 -0.103 0.000 2.342 372 Q HA 0.670 5.011 4.340 0.000 0.000 0.267 372 Q C -1.165 174.758 176.000 -0.129 0.000 1.038 372 Q CA -0.564 55.146 55.803 -0.155 0.000 0.832 372 Q CB 2.252 30.884 28.738 -0.177 0.000 1.323 372 Q HN 0.688 nan 8.270 nan 0.000 0.448 373 S N 1.167 116.775 115.700 -0.153 0.000 2.570 373 S HA 0.842 5.313 4.470 0.000 0.000 0.286 373 S C -0.752 173.783 174.600 -0.108 0.000 1.099 373 S CA -0.962 57.176 58.200 -0.104 0.000 0.913 373 S CB 2.276 65.430 63.200 -0.078 0.000 1.085 373 S HN 0.623 nan 8.310 nan 0.000 0.480 374 R N 0.537 121.000 120.500 -0.061 0.000 2.707 374 R HA 0.691 5.031 4.340 0.000 0.000 0.272 374 R C -1.954 174.346 176.300 -0.000 0.000 1.011 374 R CA -0.966 55.112 56.100 -0.036 0.000 0.893 374 R CB 0.764 31.041 30.300 -0.038 0.000 1.233 374 R HN 0.475 nan 8.270 nan 0.000 0.464 375 L N 2.242 123.482 121.223 0.028 0.000 2.272 375 L HA 0.556 4.896 4.340 0.000 0.000 0.289 375 L C -0.809 176.070 176.870 0.016 0.000 1.032 375 L CA -1.070 53.797 54.840 0.045 0.000 0.810 375 L CB 1.921 44.044 42.059 0.108 0.000 1.205 375 L HN 0.385 nan 8.230 nan 0.000 0.422 376 V N 4.600 124.519 119.914 0.008 0.000 2.588 376 V HA 0.545 4.665 4.120 0.000 0.000 0.304 376 V C -0.296 175.795 176.094 -0.006 0.000 1.042 376 V CA -0.491 61.805 62.300 -0.007 0.000 0.877 376 V CB 2.032 33.851 31.823 -0.007 0.000 0.996 376 V HN 0.774 nan 8.190 nan 0.000 0.425 377 M N 4.786 124.375 119.600 -0.019 0.000 2.326 377 M HA 0.641 5.121 4.480 0.000 0.000 0.292 377 M C -1.206 175.080 176.300 -0.022 0.000 1.081 377 M CA -0.448 54.843 55.300 -0.016 0.000 0.919 377 M CB 2.289 34.877 32.600 -0.020 0.000 1.634 377 M HN 0.648 nan 8.290 nan 0.000 0.451 378 R N 1.311 121.801 120.500 -0.017 0.000 2.740 378 R HA 0.550 4.891 4.340 0.000 0.000 0.282 378 R C -0.465 175.823 176.300 -0.019 0.000 0.969 378 R CA -0.803 55.286 56.100 -0.018 0.000 0.918 378 R CB 2.170 32.462 30.300 -0.013 0.000 1.175 378 R HN 0.797 nan 8.270 nan 0.000 0.464 379 T N -0.246 114.295 114.554 -0.022 0.000 2.932 379 T HA 0.019 4.369 4.350 0.000 0.000 0.312 379 T C 0.387 175.077 174.700 -0.017 0.000 1.071 379 T CA -0.547 61.539 62.100 -0.023 0.000 1.128 379 T CB 0.786 69.640 68.868 -0.023 0.000 0.984 379 T HN 0.299 nan 8.240 nan 0.000 0.549 380 Q N 1.129 120.919 119.800 -0.017 0.000 2.394 380 Q HA 0.396 4.736 4.340 0.000 0.000 0.248 380 Q C 1.567 177.560 176.000 -0.012 0.000 0.992 380 Q CA 0.844 56.640 55.803 -0.012 0.000 0.888 380 Q CB 0.971 29.702 28.738 -0.011 0.000 1.257 380 Q HN 1.181 nan 8.270 nan 0.000 0.462 381 G N 1.260 110.054 108.800 -0.009 0.000 4.655 381 G HA2 -0.413 3.547 3.960 0.000 0.000 0.220 381 G HA3 -0.413 3.547 3.960 0.000 0.000 0.220 381 G C 0.976 175.871 174.900 -0.008 0.000 1.403 381 G CA 0.733 45.828 45.100 -0.008 0.000 0.931 381 G HN 0.714 nan 8.290 nan 0.000 0.654 382 S N 1.157 116.851 115.700 -0.010 0.000 2.528 382 S HA 0.475 4.945 4.470 0.000 0.000 0.219 382 S C 1.408 176.002 174.600 -0.010 0.000 0.985 382 S CA 0.947 59.142 58.200 -0.010 0.000 0.914 382 S CB -0.034 63.160 63.200 -0.011 0.000 0.776 382 S HN 1.598 nan 8.310 nan 0.000 0.526 383 L N 0.505 121.722 121.223 -0.011 0.000 3.717 383 L HA -0.173 4.167 4.340 0.000 0.000 0.414 383 L C -0.328 176.535 176.870 -0.012 0.000 1.228 383 L CA 0.051 54.884 54.840 -0.010 0.000 0.918 383 L CB -1.474 40.580 42.059 -0.008 0.000 1.865 383 L HN 0.340 nan 8.230 nan 0.000 0.922 384 R N 0.754 121.246 120.500 -0.014 0.000 2.349 384 R HA 0.465 4.805 4.340 0.000 0.000 0.299 384 R C -0.049 176.240 176.300 -0.018 0.000 1.027 384 R CA -1.117 54.974 56.100 -0.015 0.000 0.958 384 R CB 1.336 31.627 30.300 -0.015 0.000 1.047 384 R HN 0.026 nan 8.270 nan 0.000 0.468 385 L N 4.722 125.935 121.223 -0.018 0.000 2.477 385 L HA 0.091 4.431 4.340 0.000 0.000 0.272 385 L C 1.043 177.895 176.870 -0.029 0.000 1.157 385 L CA 0.748 55.575 54.840 -0.022 0.000 0.889 385 L CB 0.080 42.128 42.059 -0.018 0.000 1.158 385 L HN 0.755 nan 8.230 nan 0.000 0.473 386 I N 2.378 122.925 120.570 -0.039 0.000 4.442 386 I HA 0.434 4.604 4.170 0.000 0.000 0.331 386 I C -0.696 175.373 176.117 -0.080 0.000 1.364 386 I CA -0.259 61.011 61.300 -0.051 0.000 1.207 386 I CB 0.687 38.657 38.000 -0.049 0.000 1.298 386 I HN 0.421 nan 8.210 nan 0.000 0.463 387 L N 1.731 122.906 121.223 -0.079 0.000 2.549 387 L HA 0.599 4.939 4.340 0.000 0.000 0.259 387 L C -1.868 174.957 176.870 -0.075 0.000 0.934 387 L CA -0.203 54.565 54.840 -0.121 0.000 0.865 387 L CB 2.123 44.085 42.059 -0.161 0.000 1.352 387 L HN 0.196 nan 8.230 nan 0.000 0.410 388 N N 1.911 120.568 118.700 -0.071 0.000 2.839 388 N HA 0.398 5.138 4.740 0.000 0.000 0.230 388 N C -1.914 173.592 175.510 -0.007 0.000 1.388 388 N CA -0.175 52.858 53.050 -0.029 0.000 0.747 388 N CB 1.211 39.689 38.487 -0.015 0.000 1.411 388 N HN 0.522 nan 8.380 nan 0.000 0.556 389 T N 1.798 116.356 114.554 0.006 0.000 2.809 389 T HA 0.302 4.652 4.350 0.000 0.000 0.284 389 T C -0.197 174.547 174.700 0.074 0.000 0.992 389 T CA -0.560 61.580 62.100 0.067 0.000 0.957 389 T CB 1.448 70.368 68.868 0.087 0.000 0.942 389 T HN 0.275 nan 8.240 nan 0.000 0.439 390 K N 3.215 123.659 120.400 0.074 0.000 2.270 390 K HA 0.342 4.662 4.320 0.000 0.000 0.276 390 K C -0.495 176.027 176.600 -0.131 0.000 1.023 390 K CA -0.692 55.541 56.287 -0.090 0.000 0.955 390 K CB 0.405 32.779 32.500 -0.210 0.000 0.975 390 K HN 0.280 nan 8.250 nan 0.000 0.471 391 L N 4.521 125.613 121.223 -0.218 0.000 2.416 391 L HA 0.218 4.558 4.340 0.000 0.000 0.272 391 L C -0.835 175.818 176.870 -0.362 0.000 1.161 391 L CA 0.711 55.461 54.840 -0.150 0.000 0.845 391 L CB 0.183 42.177 42.059 -0.108 0.000 1.119 391 L HN 0.577 nan 8.230 nan 0.000 0.464 392 W N 0.852 122.165 121.300 0.022 0.000 2.962 392 W HA 0.589 5.250 4.660 0.000 0.000 0.341 392 W C 0.800 177.318 176.519 -0.001 0.000 1.155 392 W CA -0.639 56.713 57.345 0.012 0.000 1.165 392 W CB 1.642 31.114 29.460 0.020 0.000 1.435 392 W HN 0.562 nan 8.180 nan 0.000 0.546 393 A N 0.537 123.511 122.820 0.258 0.000 1.948 393 A HA -0.247 4.073 4.320 0.000 0.000 0.220 393 A C 1.570 179.219 177.584 0.107 0.000 1.177 393 A CA 1.768 53.882 52.037 0.128 0.000 0.636 393 A CB -0.391 18.672 19.000 0.105 0.000 0.815 393 A HN 0.800 nan 8.150 nan 0.000 0.449 394 Q N -1.257 118.625 119.800 0.136 0.000 2.451 394 Q HA 0.148 4.488 4.340 0.000 0.000 0.206 394 Q C 0.858 176.906 176.000 0.080 0.000 0.947 394 Q CA -0.155 55.694 55.803 0.077 0.000 0.937 394 Q CB -0.150 28.610 28.738 0.037 0.000 1.025 394 Q HN 0.810 nan 8.270 nan 0.000 0.511 395 M N 1.682 121.358 119.600 0.127 0.000 2.252 395 M HA -0.039 4.441 4.480 0.000 0.000 0.348 395 M C -0.786 175.546 176.300 0.053 0.000 1.334 395 M CA 0.794 56.159 55.300 0.108 0.000 1.071 395 M CB 0.508 33.196 32.600 0.146 0.000 1.763 395 M HN -0.008 nan 8.290 nan 0.000 0.452 396 Q N 5.628 125.448 119.800 0.033 0.000 2.316 396 Q HA 0.614 4.954 4.340 0.000 0.000 0.264 396 Q C -1.269 174.737 176.000 0.010 0.000 0.987 396 Q CA -0.544 55.272 55.803 0.021 0.000 0.852 396 Q CB 2.437 31.185 28.738 0.016 0.000 1.287 396 Q HN 0.742 nan 8.270 nan 0.000 0.448 397 I N 2.176 122.768 120.570 0.037 0.000 2.436 397 I HA 0.370 4.540 4.170 0.000 0.000 0.289 397 I C -0.992 175.234 176.117 0.181 0.000 1.010 397 I CA -0.660 60.683 61.300 0.072 0.000 1.098 397 I CB 1.878 39.902 38.000 0.040 0.000 1.266 397 I HN 0.453 nan 8.210 nan 0.000 0.434 398 D N 6.082 126.562 120.400 0.133 0.000 2.757 398 D HA 0.187 4.828 4.640 0.000 0.000 0.249 398 D C -0.574 175.727 176.300 0.001 0.000 1.168 398 D CA -0.616 53.435 54.000 0.085 0.000 0.870 398 D CB 2.719 43.532 40.800 0.022 0.000 1.411 398 D HN 0.314 nan 8.370 nan 0.000 0.525 399 K N 1.333 121.636 120.400 -0.161 0.000 2.237 399 K HA 0.243 4.563 4.320 0.000 0.000 0.283 399 K C 0.841 177.347 176.600 -0.156 0.000 1.080 399 K CA -0.177 55.954 56.287 -0.259 0.000 0.965 399 K CB 0.481 32.671 32.500 -0.516 0.000 1.098 399 K HN 0.467 nan 8.250 nan 0.000 0.434 400 A N 2.707 125.459 122.820 -0.113 0.000 2.119 400 A HA -0.023 4.298 4.320 0.000 0.000 0.216 400 A C 0.526 178.054 177.584 -0.093 0.000 1.152 400 A CA 1.185 53.169 52.037 -0.087 0.000 0.708 400 A CB -0.062 18.884 19.000 -0.089 0.000 0.805 400 A HN 0.705 nan 8.150 nan 0.000 0.460 401 S N -2.205 113.429 115.700 -0.111 0.000 2.655 401 S HA 0.282 4.752 4.470 0.000 0.000 0.266 401 S C 0.422 174.961 174.600 -0.101 0.000 1.149 401 S CA 0.133 58.275 58.200 -0.096 0.000 0.818 401 S CB 0.275 63.421 63.200 -0.089 0.000 1.130 401 S HN 0.233 nan 8.310 nan 0.000 0.476 402 E N 1.057 121.208 120.200 -0.081 0.000 2.265 402 E HA -0.103 4.247 4.350 0.000 0.000 0.196 402 E C 0.575 177.139 176.600 -0.060 0.000 0.996 402 E CA 1.118 57.475 56.400 -0.072 0.000 0.832 402 E CB -0.366 29.302 29.700 -0.053 0.000 0.756 402 E HN 0.721 nan 8.360 nan 0.000 0.491 403 K N 0.628 120.993 120.400 -0.059 0.000 2.506 403 K HA 0.183 4.503 4.320 0.000 0.000 0.204 403 K C -0.213 176.356 176.600 -0.051 0.000 1.045 403 K CA 0.127 56.389 56.287 -0.042 0.000 1.074 403 K CB 1.016 33.499 32.500 -0.029 0.000 0.842 403 K HN 0.169 nan 8.250 nan 0.000 0.514 404 S N -0.050 115.602 115.700 -0.080 0.000 2.537 404 S HA 0.600 5.070 4.470 0.000 0.000 0.270 404 S C -0.859 173.680 174.600 -0.102 0.000 1.142 404 S CA -0.912 57.226 58.200 -0.104 0.000 0.870 404 S CB 1.544 64.631 63.200 -0.190 0.000 1.112 404 S HN 0.094 nan 8.310 nan 0.000 0.466 405 I N 1.596 122.114 120.570 -0.086 0.000 2.466 405 I HA 0.507 4.677 4.170 0.000 0.000 0.289 405 I C -0.037 176.008 176.117 -0.120 0.000 1.026 405 I CA -0.661 60.607 61.300 -0.053 0.000 1.078 405 I CB 2.124 40.148 38.000 0.039 0.000 1.249 405 I HN 0.672 nan 8.210 nan 0.000 0.429 406 R N 6.892 127.330 120.500 -0.103 0.000 2.297 406 R HA 0.718 5.058 4.340 0.000 0.000 0.308 406 R C -1.327 174.876 176.300 -0.161 0.000 1.029 406 R CA -0.317 55.715 56.100 -0.113 0.000 0.929 406 R CB 0.873 31.180 30.300 0.012 0.000 1.046 406 R HN 0.598 nan 8.270 nan 0.000 0.461 407 I N 3.007 123.353 120.570 -0.375 0.000 2.608 407 I HA 0.273 4.443 4.170 0.000 0.000 0.295 407 I C 0.259 176.149 176.117 -0.379 0.000 1.049 407 I CA -0.953 60.057 61.300 -0.482 0.000 1.063 407 I CB 2.421 39.887 38.000 -0.890 0.000 1.248 407 I HN 0.684 nan 8.210 nan 0.000 0.424 408 T N 1.898 116.380 114.554 -0.120 0.000 2.927 408 T HA 0.899 5.249 4.350 0.000 0.000 0.281 408 T C -0.336 174.462 174.700 0.164 0.000 0.998 408 T CA -0.650 61.470 62.100 0.034 0.000 1.019 408 T CB 2.115 71.007 68.868 0.039 0.000 1.061 408 T HN 0.796 nan 8.240 nan 0.000 0.518 409 A N 0.281 123.240 122.820 0.231 0.000 2.594 409 A HA 0.885 5.205 4.320 0.000 0.000 0.291 409 A C -0.017 177.660 177.584 0.155 0.000 1.105 409 A CA -0.769 51.430 52.037 0.270 0.000 0.694 409 A CB 0.891 20.124 19.000 0.387 0.000 1.291 409 A HN 1.633 nan 8.150 nan 0.000 0.410 410 M N -0.518 119.149 119.600 0.111 0.000 2.363 410 M HA 0.795 5.275 4.480 0.000 0.000 0.280 410 M C 0.792 177.103 176.300 0.018 0.000 1.182 410 M CA 1.404 56.700 55.300 -0.007 0.000 0.974 410 M CB -0.887 nan 32.600 nan 0.000 1.452 410 M HN 2.946 nan 8.290 nan 0.000 0.507 415 Q N -1.285 118.525 119.800 0.016 0.000 2.348 415 Q HA 0.068 4.408 4.340 0.000 0.000 0.221 415 Q C 1.869 177.886 176.000 0.029 0.000 0.735 415 Q CA 2.332 58.147 55.803 0.019 0.000 1.351 415 Q CB -2.829 25.917 28.738 0.014 0.000 1.640 415 Q HN 2.413 nan 8.270 nan 0.000 0.667 416 G N -0.743 108.077 108.800 0.033 0.000 2.483 416 G HA2 0.528 4.488 3.960 0.000 0.000 0.248 416 G HA3 0.528 4.488 3.960 0.000 0.000 0.248 416 G C 0.369 175.310 174.900 0.069 0.000 1.248 416 G CA 0.218 45.345 45.100 0.046 0.000 0.838 416 G HN 1.061 nan 8.290 nan 0.000 0.566 417 V N 1.895 121.862 119.914 0.088 0.000 2.508 417 V HA 0.099 4.219 4.120 0.000 0.000 0.281 417 V C 1.334 177.533 176.094 0.175 0.000 1.041 417 V CA 0.144 62.527 62.300 0.137 0.000 1.016 417 V CB 1.311 33.229 31.823 0.158 0.000 0.984 417 V HN 0.944 nan 8.190 nan 0.000 0.478 418 K N 4.509 125.022 120.400 0.188 0.000 2.276 418 K HA 0.200 4.520 4.320 0.000 0.000 0.198 418 K C 0.011 176.758 176.600 0.245 0.000 1.052 418 K CA 0.620 57.015 56.287 0.180 0.000 0.984 418 K CB 0.505 33.074 32.500 0.114 0.000 0.836 418 K HN 0.506 nan 8.250 nan 0.000 0.490 419 V N 2.728 122.816 119.914 0.290 0.000 2.540 419 V HA 0.461 4.581 4.120 0.000 0.000 0.302 419 V C -0.780 175.663 176.094 0.582 0.000 1.035 419 V CA -0.976 61.507 62.300 0.305 0.000 0.873 419 V CB 1.165 33.054 31.823 0.110 0.000 0.992 419 V HN 0.202 nan 8.190 nan 0.000 0.428 420 F N 3.702 123.889 119.950 0.394 0.000 2.640 420 F HA 0.963 5.490 4.527 0.000 0.000 0.324 420 F C -1.310 174.635 175.800 0.241 0.000 1.077 420 F CA -1.713 56.548 58.000 0.435 0.000 0.965 420 F CB 1.781 40.942 39.000 0.269 0.000 1.351 420 F HN 0.398 nan 8.300 nan 0.000 0.487 421 L N 2.171 123.498 121.223 0.173 0.000 2.410 421 L HA 0.687 5.027 4.340 0.000 0.000 0.270 421 L C -1.550 175.382 176.870 0.102 0.000 0.983 421 L CA -0.572 54.121 54.840 -0.245 0.000 0.822 421 L CB 1.851 43.242 42.059 -1.114 0.000 1.285 421 L HN 0.688 nan 8.230 nan 0.000 0.409 422 I N 3.557 124.155 120.570 0.047 0.000 2.389 422 I HA 0.419 4.589 4.170 0.000 0.000 0.288 422 I C -0.269 175.886 176.117 0.064 0.000 0.999 422 I CA -0.353 61.026 61.300 0.131 0.000 1.129 422 I CB 1.865 39.952 38.000 0.145 0.000 1.288 422 I HN 0.611 nan 8.210 nan 0.000 0.444 423 S N 5.208 120.985 115.700 0.129 0.000 2.475 423 S HA 0.928 5.398 4.470 0.000 0.000 0.298 423 S C -0.497 174.147 174.600 0.075 0.000 1.119 423 S CA -0.143 58.109 58.200 0.086 0.000 1.085 423 S CB 1.384 64.688 63.200 0.173 0.000 1.028 423 S HN 0.787 nan 8.310 nan 0.000 0.489 424 A N 2.586 125.430 122.820 0.041 0.000 2.524 424 A HA 0.783 5.103 4.320 0.000 0.000 0.303 424 A C -0.110 177.487 177.584 0.021 0.000 1.195 424 A CA -0.374 51.684 52.037 0.035 0.000 0.651 424 A CB 0.260 19.282 19.000 0.037 0.000 1.323 424 A HN 1.494 nan 8.150 nan 0.000 0.479 425 S N 0.102 115.813 115.700 0.018 0.000 2.576 425 S HA 0.279 4.749 4.470 0.000 0.000 0.272 425 S C 1.039 175.643 174.600 0.007 0.000 1.352 425 S CA 0.466 58.673 58.200 0.011 0.000 1.021 425 S CB 0.855 64.062 63.200 0.012 0.000 0.887 425 S HN 0.984 nan 8.310 nan 0.000 0.542 426 S N 1.804 117.504 115.700 0.000 0.000 2.370 426 S HA -0.138 4.332 4.470 0.000 0.000 0.226 426 S C 1.866 176.468 174.600 0.002 0.000 1.033 426 S CA 1.558 59.755 58.200 -0.006 0.000 1.011 426 S CB -0.429 62.765 63.200 -0.011 0.000 0.852 426 S HN 0.752 nan 8.310 nan 0.000 0.457 427 K N 0.830 121.235 120.400 0.007 0.000 2.026 427 K HA -0.097 4.223 4.320 0.000 0.000 0.208 427 K C 1.740 178.353 176.600 0.022 0.000 1.048 427 K CA 1.463 57.758 56.287 0.013 0.000 0.929 427 K CB -0.265 32.242 32.500 0.011 0.000 0.713 427 K HN 0.231 nan 8.250 nan 0.000 0.439 428 D N 0.233 120.647 120.400 0.023 0.000 2.144 428 D HA -0.102 4.538 4.640 0.000 0.000 0.199 428 D C 1.873 178.199 176.300 0.044 0.000 0.984 428 D CA 1.236 55.255 54.000 0.032 0.000 0.834 428 D CB -0.323 40.495 40.800 0.029 0.000 0.955 428 D HN 0.154 nan 8.370 nan 0.000 0.465 429 T N -0.020 114.556 114.554 0.037 0.000 2.746 429 T HA -0.104 4.246 4.350 0.000 0.000 0.267 429 T C 1.983 176.727 174.700 0.073 0.000 1.039 429 T CA 1.510 63.637 62.100 0.045 0.000 1.142 429 T CB -0.629 68.246 68.868 0.011 0.000 0.866 429 T HN 0.257 nan 8.240 nan 0.000 0.444 430 G N 1.165 109.996 108.800 0.052 0.000 2.418 430 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 430 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 430 G C 1.628 176.596 174.900 0.114 0.000 1.158 430 G CA 0.506 45.651 45.100 0.074 0.000 0.771 430 G HN 0.344 nan 8.290 nan 0.000 0.545 431 Q N -0.229 119.619 119.800 0.081 0.000 2.050 431 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 431 Q C 2.601 178.654 176.000 0.089 0.000 0.980 431 Q CA 0.875 56.723 55.803 0.075 0.000 0.840 431 Q CB -0.757 28.011 28.738 0.050 0.000 0.898 431 Q HN 0.470 nan 8.270 nan 0.000 0.424 432 L N -0.118 121.161 121.223 0.093 0.000 2.017 432 L HA -0.186 4.154 4.340 0.000 0.000 0.208 432 L C 2.306 179.243 176.870 0.112 0.000 1.073 432 L CA 1.713 56.608 54.840 0.092 0.000 0.745 432 L CB -0.912 41.201 42.059 0.090 0.000 0.894 432 L HN 0.162 nan 8.230 nan 0.000 0.432 433 Y N 0.218 120.539 120.300 0.035 0.000 2.128 433 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 433 Y C 2.405 178.353 175.900 0.080 0.000 1.154 433 Y CA 2.036 60.158 58.100 0.036 0.000 1.149 433 Y CB -0.618 37.843 38.460 0.001 0.000 0.976 433 Y HN 0.270 nan 8.280 nan 0.000 0.505 434 A N 0.359 123.266 122.820 0.145 0.000 1.908 434 A HA -0.151 4.169 4.320 0.000 0.000 0.218 434 A C 2.416 180.095 177.584 0.159 0.000 1.181 434 A CA 2.051 54.180 52.037 0.154 0.000 0.627 434 A CB -1.523 17.590 19.000 0.189 0.000 0.818 434 A HN 0.612 nan 8.150 nan 0.000 0.445 435 A N -0.440 122.433 122.820 0.088 0.000 1.898 435 A HA 0.012 4.332 4.320 0.000 0.000 0.216 435 A C 2.175 179.776 177.584 0.028 0.000 1.181 435 A CA 1.446 53.523 52.037 0.065 0.000 0.620 435 A CB -0.538 18.486 19.000 0.040 0.000 0.819 435 A HN 0.468 nan 8.150 nan 0.000 0.442 436 L N -1.648 119.559 121.223 -0.027 0.000 2.072 436 L HA -0.157 4.183 4.340 0.000 0.000 0.205 436 L C 2.626 179.417 176.870 -0.130 0.000 1.079 436 L CA 1.681 56.479 54.840 -0.070 0.000 0.752 436 L CB -0.708 41.304 42.059 -0.079 0.000 0.906 436 L HN 0.671 nan 8.230 nan 0.000 0.436 437 H N -0.605 118.260 119.070 -0.343 0.000 2.319 437 H HA -0.209 4.347 4.556 0.000 0.000 0.299 437 H C 2.341 177.492 175.328 -0.295 0.000 1.092 437 H CA 2.022 57.818 56.048 -0.420 0.000 1.302 437 H CB -0.010 29.375 29.762 -0.629 0.000 1.373 437 H HN 0.289 nan 8.280 nan 0.000 0.497 438 H N -0.053 118.911 119.070 -0.177 0.000 2.389 438 H HA -0.009 4.547 4.556 0.000 0.000 0.299 438 H C 2.469 177.698 175.328 -0.165 0.000 1.081 438 H CA 1.308 57.246 56.048 -0.183 0.000 1.345 438 H CB 0.099 29.835 29.762 -0.043 0.000 1.393 438 H HN 0.388 nan 8.280 nan 0.000 0.520 439 R N 0.207 120.690 120.500 -0.028 0.000 2.075 439 R HA -0.044 4.296 4.340 0.000 0.000 0.232 439 R C 2.505 178.752 176.300 -0.089 0.000 1.126 439 R CA 0.967 57.037 56.100 -0.049 0.000 0.963 439 R CB -0.067 30.209 30.300 -0.041 0.000 0.858 439 R HN 0.226 nan 8.270 nan 0.000 0.435 440 I N 0.357 120.850 120.570 -0.128 0.000 2.315 440 I HA -0.241 3.929 4.170 0.000 0.000 0.248 440 I C 2.109 178.138 176.117 -0.146 0.000 1.117 440 I CA 0.611 61.841 61.300 -0.117 0.000 1.404 440 I CB -0.136 37.795 38.000 -0.114 0.000 1.071 440 I HN 0.140 nan 8.210 nan 0.000 0.419 441 L N 1.154 122.223 121.223 -0.258 0.000 2.046 441 L HA -0.142 4.198 4.340 0.000 0.000 0.208 441 L C 2.552 179.348 176.870 -0.124 0.000 1.077 441 L CA 2.094 56.786 54.840 -0.246 0.000 0.747 441 L CB -0.839 40.967 42.059 -0.422 0.000 0.896 441 L HN 0.192 nan 8.230 nan 0.000 0.432 442 A N -0.689 122.075 122.820 -0.094 0.000 1.902 442 A HA -0.160 4.160 4.320 0.000 0.000 0.217 442 A C 2.260 179.821 177.584 -0.038 0.000 1.181 442 A CA 1.871 53.880 52.037 -0.048 0.000 0.623 442 A CB -0.828 18.153 19.000 -0.032 0.000 0.818 442 A HN 0.479 nan 8.150 nan 0.000 0.443 443 L N -1.129 120.069 121.223 -0.042 0.000 2.046 443 L HA -0.200 4.140 4.340 0.000 0.000 0.208 443 L C 2.880 179.751 176.870 0.001 0.000 1.077 443 L CA 1.524 56.353 54.840 -0.017 0.000 0.747 443 L CB -0.480 41.571 42.059 -0.013 0.000 0.896 443 L HN 0.358 nan 8.230 nan 0.000 0.432 444 R N -0.661 119.830 120.500 -0.015 0.000 2.075 444 R HA -0.100 4.240 4.340 0.000 0.000 0.232 444 R C 2.531 178.827 176.300 -0.007 0.000 1.126 444 R CA 1.460 57.556 56.100 -0.007 0.000 0.963 444 R CB -0.360 29.925 30.300 -0.025 0.000 0.858 444 R HN 0.230 nan 8.270 nan 0.000 0.435 445 S N 0.500 116.189 115.700 -0.017 0.000 2.370 445 S HA -0.166 4.304 4.470 0.000 0.000 0.226 445 S C 1.852 176.451 174.600 -0.002 0.000 1.033 445 S CA 1.205 59.399 58.200 -0.011 0.000 1.011 445 S CB -0.176 63.015 63.200 -0.015 0.000 0.852 445 S HN 0.301 nan 8.310 nan 0.000 0.457 446 R N 0.570 121.070 120.500 0.000 0.000 2.081 446 R HA -0.056 4.284 4.340 0.000 0.000 0.235 446 R C 2.138 178.448 176.300 0.016 0.000 1.131 446 R CA 1.278 57.382 56.100 0.007 0.000 0.960 446 R CB -0.391 29.912 30.300 0.006 0.000 0.856 446 R HN 0.242 nan 8.270 nan 0.000 0.436 447 V N 1.954 121.882 119.914 0.024 0.000 2.343 447 V HA -0.258 3.862 4.120 0.000 0.000 0.247 447 V C 2.224 178.331 176.094 0.021 0.000 1.051 447 V CA 2.271 64.590 62.300 0.032 0.000 1.036 447 V CB -0.547 31.302 31.823 0.044 0.000 0.654 447 V HN 0.576 nan 8.190 nan 0.000 0.451 448 E N -0.077 120.131 120.200 0.014 0.000 2.150 448 E HA -0.271 4.079 4.350 0.000 0.000 0.193 448 E C 2.017 178.622 176.600 0.009 0.000 0.985 448 E CA 1.357 57.763 56.400 0.010 0.000 0.814 448 E CB -0.334 29.370 29.700 0.006 0.000 0.752 448 E HN 0.672 nan 8.360 nan 0.000 0.466 449 Q N 0.493 120.298 119.800 0.009 0.000 2.123 449 Q HA -0.082 4.258 4.340 0.000 0.000 0.199 449 Q C 1.907 177.912 176.000 0.010 0.000 0.966 449 Q CA 1.432 57.239 55.803 0.008 0.000 0.845 449 Q CB 0.114 28.856 28.738 0.006 0.000 0.907 449 Q HN 0.449 nan 8.270 nan 0.000 0.439 450 E N 0.200 120.408 120.200 0.013 0.000 2.140 450 E HA -0.087 4.263 4.350 0.000 0.000 0.191 450 E C 1.429 178.038 176.600 0.015 0.000 0.973 450 E CA 0.690 57.099 56.400 0.015 0.000 0.829 450 E CB 0.317 30.029 29.700 0.020 0.000 0.781 450 E HN 0.323 nan 8.360 nan 0.000 0.466 451 Q N -0.437 119.372 119.800 0.016 0.000 2.214 451 Q HA 0.119 4.459 4.340 0.000 0.000 0.229 451 Q C 0.444 176.450 176.000 0.010 0.000 0.835 451 Q CA 0.101 55.912 55.803 0.014 0.000 0.953 451 Q CB 1.028 29.776 28.738 0.018 0.000 1.131 451 Q HN 0.094 nan 8.270 nan 0.000 0.501 452 E N 0.156 120.362 120.200 0.009 0.000 2.693 452 E HA 0.316 4.666 4.350 0.000 0.000 0.214 452 E C 0.060 176.663 176.600 0.006 0.000 0.990 452 E CA 0.125 56.529 56.400 0.007 0.000 1.047 452 E CB 1.187 30.891 29.700 0.007 0.000 1.039 452 E HN 0.276 nan 8.360 nan 0.000 0.475 453 A N 0.164 122.988 122.820 0.006 0.000 2.826 453 A HA -0.228 4.092 4.320 0.000 0.000 0.274 453 A C 0.587 178.174 177.584 0.005 0.000 1.443 453 A CA 1.806 53.846 52.037 0.005 0.000 0.833 453 A CB -2.303 16.699 19.000 0.004 0.000 1.023 453 A HN 0.415 nan 8.150 nan 0.000 0.600 454 K N 0.000 120.403 120.400 0.005 0.000 2.780 454 K HA 0.000 4.320 4.320 0.000 0.000 0.191 454 K CA 0.000 nan 56.287 nan 0.000 0.838 454 K CB 0.000 nan 32.500 nan 0.000 1.064 454 K HN 0.000 nan 8.250 nan 0.000 0.543