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 2w2c_1_A DATA FIRST_RESID 339 DATA SEQUENCE EDEDVKARKQ EIIKVTEQLI EAINNGDFEA YTKICDPGLT AFEPEALGNL DATA SEQUENCE VEGMDFHRFY FENAXXXXXK PIHTIILNPH VHLVGDDAAC IAYIRLTQYM DATA SEQUENCE DGSGMPKTMQ SEETRVWHRR DGKWQNVHFH RSG 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 339 E HA 0.000 nan 4.350 nan 0.000 0.291 339 E C 0.000 176.601 176.600 0.002 0.000 1.382 339 E CA 0.000 56.402 56.400 0.004 0.000 0.976 339 E CB 0.000 29.703 29.700 0.005 0.000 0.812 340 D N 0.388 120.787 120.400 -0.002 0.000 2.277 340 D HA 0.255 4.895 4.640 0.000 0.000 0.208 340 D C 2.056 178.349 176.300 -0.011 0.000 0.962 340 D CA 2.687 56.683 54.000 -0.007 0.000 0.865 340 D CB -0.630 40.165 40.800 -0.009 0.000 0.939 340 D HN 0.842 nan 8.370 nan 0.000 0.510 341 E N 0.980 121.174 120.200 -0.009 0.000 2.077 341 E HA -0.177 4.173 4.350 0.000 0.000 0.193 341 E C 1.898 178.492 176.600 -0.011 0.000 0.989 341 E CA 1.572 57.965 56.400 -0.012 0.000 0.800 341 E CB -0.774 28.920 29.700 -0.009 0.000 0.746 341 E HN 0.601 nan 8.360 nan 0.000 0.452 342 D N 0.076 120.473 120.400 -0.004 0.000 2.097 342 D HA -0.036 4.604 4.640 0.000 0.000 0.197 342 D C 2.092 178.393 176.300 0.000 0.000 0.984 342 D CA 2.222 56.222 54.000 0.001 0.000 0.826 342 D CB -0.379 40.425 40.800 0.007 0.000 0.973 342 D HN 0.448 nan 8.370 nan 0.000 0.460 343 V N 1.290 121.204 119.914 -0.001 0.000 2.287 343 V HA -0.258 3.862 4.120 0.000 0.000 0.248 343 V C 2.507 178.587 176.094 -0.024 0.000 1.053 343 V CA 2.759 65.055 62.300 -0.005 0.000 1.027 343 V CB -0.934 30.886 31.823 -0.004 0.000 0.646 343 V HN 0.169 nan 8.190 nan 0.000 0.447 344 K N -0.233 120.149 120.400 -0.029 0.000 2.032 344 K HA -0.133 4.187 4.320 0.000 0.000 0.209 344 K C 2.270 178.841 176.600 -0.048 0.000 1.048 344 K CA 1.646 57.906 56.287 -0.044 0.000 0.927 344 K CB -0.323 32.153 32.500 -0.039 0.000 0.712 344 K HN 0.620 nan 8.250 nan 0.000 0.441 345 A N 1.447 124.246 122.820 -0.034 0.000 1.902 345 A HA -0.139 4.181 4.320 0.000 0.000 0.217 345 A C 2.056 179.618 177.584 -0.037 0.000 1.181 345 A CA 1.206 53.223 52.037 -0.033 0.000 0.623 345 A CB -0.424 18.565 19.000 -0.017 0.000 0.818 345 A HN 0.260 nan 8.150 nan 0.000 0.443 346 R N 0.047 120.534 120.500 -0.022 0.000 2.081 346 R HA -0.111 4.229 4.340 0.000 0.000 0.235 346 R C 2.055 178.302 176.300 -0.088 0.000 1.131 346 R CA 1.567 57.660 56.100 -0.012 0.000 0.960 346 R CB -0.438 29.877 30.300 0.025 0.000 0.856 346 R HN 0.566 nan 8.270 nan 0.000 0.436 347 K N 0.396 120.738 120.400 -0.096 0.000 2.057 347 K HA -0.128 4.193 4.320 0.000 0.000 0.207 347 K C 2.159 178.653 176.600 -0.176 0.000 1.049 347 K CA 0.872 57.075 56.287 -0.141 0.000 0.931 347 K CB -0.019 32.414 32.500 -0.112 0.000 0.714 347 K HN 0.062 nan 8.250 nan 0.000 0.440 348 Q N 1.013 120.730 119.800 -0.139 0.000 2.135 348 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 348 Q C 1.889 177.774 176.000 -0.192 0.000 0.981 348 Q CA 1.419 57.135 55.803 -0.145 0.000 0.856 348 Q CB -0.117 28.560 28.738 -0.101 0.000 0.902 348 Q HN 0.420 nan 8.270 nan 0.000 0.425 349 E N -0.354 119.731 120.200 -0.192 0.000 2.085 349 E HA -0.173 4.177 4.350 0.000 0.000 0.194 349 E C 1.753 178.073 176.600 -0.466 0.000 0.994 349 E CA 0.786 57.049 56.400 -0.228 0.000 0.801 349 E CB 0.128 29.766 29.700 -0.103 0.000 0.743 349 E HN 0.198 nan 8.360 nan 0.000 0.453 350 I N 0.785 121.005 120.570 -0.583 0.000 2.286 350 I HA -0.199 3.971 4.170 0.000 0.000 0.245 350 I C 2.315 178.069 176.117 -0.606 0.000 1.104 350 I CA 1.005 61.803 61.300 -0.836 0.000 1.397 350 I CB -0.839 36.742 38.000 -0.699 0.000 1.072 350 I HN 0.232 nan 8.210 nan 0.000 0.417 351 I N 0.769 121.110 120.570 -0.381 0.000 2.286 351 I HA -0.314 3.856 4.170 0.000 0.000 0.248 351 I C 2.596 178.544 176.117 -0.280 0.000 1.115 351 I CA 1.297 62.422 61.300 -0.292 0.000 1.392 351 I CB -0.325 37.547 38.000 -0.213 0.000 1.065 351 I HN 0.197 nan 8.210 nan 0.000 0.418 352 K N 0.672 120.911 120.400 -0.268 0.000 2.057 352 K HA -0.165 4.155 4.320 0.000 0.000 0.206 352 K C 2.151 178.614 176.600 -0.230 0.000 1.050 352 K CA 1.249 57.414 56.287 -0.205 0.000 0.935 352 K CB -0.058 32.349 32.500 -0.156 0.000 0.715 352 K HN 0.116 nan 8.250 nan 0.000 0.439 353 V N 0.887 120.576 119.914 -0.375 0.000 2.453 353 V HA -0.188 3.932 4.120 0.000 0.000 0.247 353 V C 1.702 177.627 176.094 -0.281 0.000 1.048 353 V CA 2.292 64.348 62.300 -0.406 0.000 1.049 353 V CB -0.274 31.112 31.823 -0.729 0.000 0.672 353 V HN 0.520 nan 8.190 nan 0.000 0.457 354 T N -0.194 114.179 114.554 -0.303 0.000 2.746 354 T HA -0.215 4.135 4.350 0.000 0.000 0.267 354 T C 1.683 176.363 174.700 -0.035 0.000 1.039 354 T CA 1.918 64.031 62.100 0.022 0.000 1.142 354 T CB -0.263 68.568 68.868 -0.062 0.000 0.866 354 T HN 0.616 nan 8.240 nan 0.000 0.444 355 E N 0.943 121.069 120.200 -0.123 0.000 2.110 355 E HA -0.165 4.185 4.350 0.000 0.000 0.193 355 E C 2.505 179.085 176.600 -0.034 0.000 0.988 355 E CA 0.969 57.310 56.400 -0.098 0.000 0.804 355 E CB -0.115 29.516 29.700 -0.115 0.000 0.745 355 E HN 0.591 nan 8.360 nan 0.000 0.458 356 Q N 0.185 119.974 119.800 -0.019 0.000 2.079 356 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 356 Q C 2.275 178.326 176.000 0.084 0.000 0.974 356 Q CA 0.765 56.584 55.803 0.025 0.000 0.840 356 Q CB -0.093 28.656 28.738 0.019 0.000 0.898 356 Q HN 0.177 nan 8.270 nan 0.000 0.430 357 L N 1.015 122.317 121.223 0.131 0.000 1.994 357 L HA -0.183 4.157 4.340 0.000 0.000 0.208 357 L C 2.001 178.978 176.870 0.177 0.000 1.071 357 L CA 1.648 56.606 54.840 0.197 0.000 0.745 357 L CB -0.513 41.705 42.059 0.265 0.000 0.892 357 L HN 0.222 nan 8.230 nan 0.000 0.431 358 I N -0.456 120.178 120.570 0.107 0.000 2.361 358 I HA -0.282 3.888 4.170 0.000 0.000 0.251 358 I C 2.480 178.628 176.117 0.052 0.000 1.133 358 I CA 1.462 62.800 61.300 0.063 0.000 1.413 358 I CB -0.947 37.059 38.000 0.010 0.000 1.073 358 I HN 0.517 nan 8.210 nan 0.000 0.424 359 E N 1.020 121.250 120.200 0.050 0.000 2.106 359 E HA -0.163 4.187 4.350 0.000 0.000 0.192 359 E C 2.339 178.992 176.600 0.089 0.000 0.984 359 E CA 1.121 57.549 56.400 0.047 0.000 0.806 359 E CB 0.130 29.851 29.700 0.035 0.000 0.750 359 E HN 0.451 nan 8.360 nan 0.000 0.458 360 A N 1.071 123.975 122.820 0.140 0.000 1.877 360 A HA -0.185 4.135 4.320 0.000 0.000 0.216 360 A C 2.116 179.853 177.584 0.256 0.000 1.186 360 A CA 1.286 53.451 52.037 0.212 0.000 0.620 360 A CB -0.652 18.512 19.000 0.273 0.000 0.822 360 A HN 0.270 nan 8.150 nan 0.000 0.443 361 I N 0.213 120.915 120.570 0.221 0.000 2.118 361 I HA -0.317 3.853 4.170 0.000 0.000 0.241 361 I C 2.088 178.161 176.117 -0.074 0.000 1.070 361 I CA 1.566 62.890 61.300 0.040 0.000 1.327 361 I CB -0.529 37.456 38.000 -0.026 0.000 1.034 361 I HN 0.305 nan 8.210 nan 0.000 0.405 362 N N 0.930 119.618 118.700 -0.020 0.000 2.223 362 N HA -0.151 4.589 4.740 0.000 0.000 0.185 362 N C 1.415 176.921 175.510 -0.006 0.000 1.016 362 N CA 1.111 54.143 53.050 -0.030 0.000 0.863 362 N CB -0.591 37.892 38.487 -0.007 0.000 0.983 362 N HN 0.353 nan 8.380 nan 0.000 0.429 363 N N 0.058 118.782 118.700 0.040 0.000 2.494 363 N HA 0.041 4.781 4.740 0.000 0.000 0.182 363 N C 0.829 176.388 175.510 0.082 0.000 1.076 363 N CA 0.727 53.814 53.050 0.062 0.000 0.908 363 N CB -0.096 38.443 38.487 0.086 0.000 0.967 363 N HN 0.309 nan 8.380 nan 0.000 0.449 364 G N 0.988 109.834 108.800 0.076 0.000 2.198 364 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 364 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 364 G C -0.430 174.729 174.900 0.432 0.000 1.025 364 G CA 0.244 45.429 45.100 0.142 0.000 0.769 364 G HN 0.390 nan 8.290 nan 0.000 0.507 365 D N -0.548 120.115 120.400 0.439 0.000 2.479 365 D HA 0.404 5.044 4.640 0.000 0.000 0.218 365 D C 1.079 177.573 176.300 0.325 0.000 1.131 365 D CA -1.047 53.153 54.000 0.333 0.000 0.916 365 D CB -0.197 40.729 40.800 0.211 0.000 1.022 365 D HN 0.021 nan 8.370 nan 0.000 0.515 366 F N 2.927 122.885 119.950 0.015 0.000 2.186 366 F HA -0.047 4.480 4.527 0.000 0.000 0.299 366 F C 2.006 177.734 175.800 -0.119 0.000 1.090 366 F CA 1.302 59.070 58.000 -0.387 0.000 1.307 366 F CB 0.115 38.869 39.000 -0.410 0.000 1.019 366 F HN 0.472 nan 8.300 nan 0.000 0.489 367 E N 0.100 120.290 120.200 -0.018 0.000 2.058 367 E HA -0.247 4.103 4.350 0.000 0.000 0.194 367 E C 2.314 178.856 176.600 -0.095 0.000 0.997 367 E CA 1.310 57.662 56.400 -0.079 0.000 0.801 367 E CB -0.349 29.359 29.700 0.013 0.000 0.746 367 E HN 0.395 nan 8.360 nan 0.000 0.450 368 A N 0.372 123.188 122.820 -0.006 0.000 1.865 368 A HA -0.238 4.082 4.320 0.000 0.000 0.217 368 A C 2.132 179.714 177.584 -0.003 0.000 1.191 368 A CA 1.714 53.765 52.037 0.023 0.000 0.623 368 A CB -1.205 17.849 19.000 0.090 0.000 0.826 368 A HN 0.616 nan 8.150 nan 0.000 0.444 369 Y N 1.108 121.316 120.300 -0.154 0.000 2.207 369 Y HA -0.199 4.351 4.550 0.000 0.000 0.287 369 Y C 2.646 178.360 175.900 -0.310 0.000 1.156 369 Y CA 2.274 60.256 58.100 -0.197 0.000 1.182 369 Y CB -0.592 37.700 38.460 -0.281 0.000 0.979 369 Y HN 0.310 nan 8.280 nan 0.000 0.521 370 T N -0.793 113.506 114.554 -0.426 0.000 2.904 370 T HA -0.144 4.206 4.350 0.000 0.000 0.267 370 T C 2.005 176.552 174.700 -0.256 0.000 1.059 370 T CA 1.462 63.296 62.100 -0.444 0.000 1.137 370 T CB -0.100 68.463 68.868 -0.507 0.000 0.879 370 T HN 0.133 nan 8.240 nan 0.000 0.467 371 K N 0.888 121.184 120.400 -0.173 0.000 2.155 371 K HA 0.193 4.513 4.320 0.000 0.000 0.203 371 K C 2.135 178.695 176.600 -0.066 0.000 1.052 371 K CA 0.511 56.744 56.287 -0.090 0.000 0.948 371 K CB -0.458 32.014 32.500 -0.046 0.000 0.728 371 K HN 0.547 nan 8.250 nan 0.000 0.448 372 I N -0.316 120.199 120.570 -0.092 0.000 2.876 372 I HA 0.003 4.173 4.170 0.000 0.000 0.264 372 I C 0.673 176.737 176.117 -0.088 0.000 1.204 372 I CA 0.077 61.371 61.300 -0.010 0.000 1.485 372 I CB 0.108 38.133 38.000 0.041 0.000 1.103 372 I HN 0.157 nan 8.210 nan 0.000 0.446 373 C N 1.487 120.629 119.300 -0.263 0.000 2.341 373 C HA 0.224 4.684 4.460 0.000 0.000 0.338 373 C C 0.585 175.487 174.990 -0.147 0.000 1.257 373 C CA -1.067 57.776 59.018 -0.292 0.000 1.883 373 C CB 0.878 28.314 27.740 -0.506 0.000 2.334 373 C HN 0.320 nan 8.230 nan 0.000 0.524 374 D N 3.064 123.416 120.400 -0.080 0.000 2.455 374 D HA 0.024 4.664 4.640 0.000 0.000 0.241 374 D C -1.463 174.819 176.300 -0.030 0.000 1.138 374 D CA -0.678 53.308 54.000 -0.023 0.000 0.877 374 D CB 1.207 42.012 40.800 0.009 0.000 1.187 374 D HN 0.287 nan 8.370 nan 0.000 0.451 375 P HA 0.032 nan 4.420 nan 0.000 0.228 375 P C 0.703 178.017 177.300 0.024 0.000 1.151 375 P CA 0.630 63.733 63.100 0.004 0.000 0.770 375 P CB 0.248 31.952 31.700 0.008 0.000 0.786 376 G N -0.631 108.177 108.800 0.013 0.000 3.820 376 G HA2 0.214 4.174 3.960 0.000 0.000 0.293 376 G HA3 0.214 4.174 3.960 0.000 0.000 0.293 376 G C -0.093 174.812 174.900 0.009 0.000 1.152 376 G CA -0.255 44.852 45.100 0.012 0.000 0.921 376 G HN 0.163 nan 8.290 nan 0.000 0.544 377 L N 2.849 124.085 121.223 0.021 0.000 2.559 377 L HA 0.338 4.678 4.340 0.000 0.000 0.282 377 L C 0.681 177.562 176.870 0.018 0.000 1.232 377 L CA 0.439 55.292 54.840 0.022 0.000 0.885 377 L CB 0.390 42.474 42.059 0.041 0.000 1.131 377 L HN 0.153 nan 8.230 nan 0.000 0.498 378 T N 2.944 117.487 114.554 -0.018 0.000 2.885 378 T HA 0.908 5.258 4.350 0.000 0.000 0.285 378 T C -0.474 174.033 174.700 -0.322 0.000 1.019 378 T CA -0.284 61.757 62.100 -0.098 0.000 1.010 378 T CB 1.689 70.525 68.868 -0.053 0.000 1.022 378 T HN 1.030 nan 8.240 nan 0.000 0.466 379 A N 1.930 124.429 122.820 -0.535 0.000 2.486 379 A HA 0.756 5.076 4.320 0.000 0.000 0.300 379 A C -1.566 175.550 177.584 -0.781 0.000 1.048 379 A CA -0.822 50.612 52.037 -1.005 0.000 0.696 379 A CB 1.186 19.475 19.000 -1.184 0.000 1.278 379 A HN 0.682 nan 8.150 nan 0.000 0.405 380 F N 1.313 120.852 119.950 -0.685 0.000 2.436 380 F HA 0.605 5.132 4.527 0.000 0.000 0.340 380 F C 0.556 176.143 175.800 -0.355 0.000 1.113 380 F CA -0.352 57.337 58.000 -0.518 0.000 1.022 380 F CB 1.889 40.403 39.000 -0.811 0.000 1.128 380 F HN 0.755 nan 8.300 nan 0.000 0.466 381 E N 3.246 123.457 120.200 0.018 0.000 2.407 381 E HA 0.393 4.744 4.350 0.000 0.000 0.279 381 E C -2.821 173.820 176.600 0.069 0.000 1.012 381 E CA -2.050 54.411 56.400 0.101 0.000 0.800 381 E CB 1.761 31.585 29.700 0.206 0.000 1.276 381 E HN 0.099 nan 8.360 nan 0.000 0.452 382 P HA -0.164 nan 4.420 nan 0.000 0.218 382 P C 0.472 177.817 177.300 0.075 0.000 1.148 382 P CA 1.303 64.437 63.100 0.057 0.000 0.822 382 P CB 0.189 31.920 31.700 0.051 0.000 0.784 383 E N -0.463 119.801 120.200 0.107 0.000 2.274 383 E HA -0.011 4.339 4.350 0.000 0.000 0.194 383 E C 1.869 178.650 176.600 0.301 0.000 0.996 383 E CA 0.979 57.494 56.400 0.193 0.000 0.840 383 E CB -0.885 28.902 29.700 0.145 0.000 0.772 383 E HN 0.169 nan 8.360 nan 0.000 0.491 384 A N 0.560 123.451 122.820 0.118 0.000 2.259 384 A HA 0.101 4.421 4.320 0.000 0.000 0.208 384 A C 0.674 178.243 177.584 -0.026 0.000 1.201 384 A CA -0.005 51.965 52.037 -0.112 0.000 0.824 384 A CB -0.559 18.163 19.000 -0.464 0.000 0.838 384 A HN 0.298 nan 8.150 nan 0.000 0.485 385 L N -2.493 118.749 121.223 0.031 0.000 3.737 385 L HA -0.341 3.999 4.340 0.000 0.000 0.418 385 L C 1.315 178.182 176.870 -0.005 0.000 1.216 385 L CA 0.421 55.275 54.840 0.022 0.000 0.915 385 L CB -2.058 40.023 42.059 0.036 0.000 1.834 385 L HN 0.910 nan 8.230 nan 0.000 0.943 386 G N -1.848 106.941 108.800 -0.019 0.000 2.217 386 G HA2 -0.251 3.710 3.960 0.000 0.000 0.246 386 G HA3 -0.251 3.710 3.960 0.000 0.000 0.246 386 G C 0.251 175.161 174.900 0.016 0.000 0.990 386 G CA 0.271 45.348 45.100 -0.038 0.000 0.627 386 G HN 0.465 nan 8.290 nan 0.000 0.522 387 N N 0.230 118.942 118.700 0.020 0.000 2.509 387 N HA 0.485 5.226 4.740 0.000 0.000 0.287 387 N C -0.467 175.071 175.510 0.046 0.000 1.121 387 N CA -0.488 52.578 53.050 0.027 0.000 0.977 387 N CB 2.077 40.530 38.487 -0.056 0.000 1.167 387 N HN 0.221 nan 8.380 nan 0.000 0.476 388 L N 2.709 123.929 121.223 -0.005 0.000 2.315 388 L HA 0.194 4.534 4.340 0.000 0.000 0.283 388 L C -0.218 176.465 176.870 -0.312 0.000 1.089 388 L CA -0.398 54.233 54.840 -0.349 0.000 0.833 388 L CB 0.437 42.192 42.059 -0.507 0.000 1.170 388 L HN 0.302 nan 8.230 nan 0.000 0.442 389 V N 2.069 121.751 119.914 -0.387 0.000 2.834 389 V HA 0.684 4.804 4.120 0.000 0.000 0.313 389 V C -0.306 175.658 176.094 -0.216 0.000 1.060 389 V CA -0.798 61.299 62.300 -0.338 0.000 0.989 389 V CB 1.608 33.074 31.823 -0.595 0.000 1.041 389 V HN 0.866 nan 8.190 nan 0.000 0.459 390 E N 0.912 121.047 120.200 -0.108 0.000 2.272 390 E HA 0.606 4.956 4.350 0.000 0.000 0.269 390 E C 0.107 176.740 176.600 0.055 0.000 0.877 390 E CA 0.219 56.598 56.400 -0.034 0.000 0.755 390 E CB 1.813 31.485 29.700 -0.048 0.000 1.192 390 E HN 1.688 nan 8.360 nan 0.000 0.422 391 G N 2.773 111.634 108.800 0.103 0.000 2.693 391 G HA2 -0.244 3.716 3.960 0.000 0.000 0.226 391 G HA3 -0.244 3.716 3.960 0.000 0.000 0.226 391 G C 0.435 175.523 174.900 0.313 0.000 1.354 391 G CA 0.047 45.243 45.100 0.160 0.000 0.873 391 G HN 0.478 nan 8.290 nan 0.000 0.562 392 M N -0.327 119.467 119.600 0.323 0.000 2.492 392 M HA 0.119 4.599 4.480 0.000 0.000 0.255 392 M C 1.868 178.456 176.300 0.481 0.000 1.139 392 M CA 1.244 56.850 55.300 0.510 0.000 1.096 392 M CB -1.053 31.792 32.600 0.408 0.000 1.360 392 M HN 0.649 nan 8.290 nan 0.000 0.480 393 D N 0.843 121.422 120.400 0.298 0.000 2.126 393 D HA -0.241 4.399 4.640 0.000 0.000 0.190 393 D C 1.748 178.161 176.300 0.190 0.000 1.001 393 D CA 1.489 55.613 54.000 0.207 0.000 0.841 393 D CB -0.182 40.707 40.800 0.147 0.000 0.949 393 D HN 0.316 nan 8.370 nan 0.000 0.446 394 F N 0.328 120.286 119.950 0.014 0.000 2.171 394 F HA -0.166 4.361 4.527 0.000 0.000 0.300 394 F C 2.384 178.216 175.800 0.054 0.000 1.090 394 F CA 1.603 59.560 58.000 -0.071 0.000 1.293 394 F CB -0.165 38.687 39.000 -0.248 0.000 1.013 394 F HN 0.157 nan 8.300 nan 0.000 0.486 395 H N -0.331 119.014 119.070 0.457 0.000 2.436 395 H HA -0.023 4.533 4.556 0.000 0.000 0.294 395 H C 2.352 177.874 175.328 0.323 0.000 1.048 395 H CA 1.149 57.492 56.048 0.493 0.000 1.353 395 H CB -0.598 29.537 29.762 0.623 0.000 1.414 395 H HN 0.309 nan 8.280 nan 0.000 0.536 396 R N 0.725 121.315 120.500 0.149 0.000 2.133 396 R HA -0.200 4.140 4.340 0.000 0.000 0.247 396 R C 2.086 178.282 176.300 -0.173 0.000 1.151 396 R CA 1.472 57.319 56.100 -0.422 0.000 0.971 396 R CB -0.501 29.553 30.300 -0.409 0.000 0.866 396 R HN 0.199 nan 8.270 nan 0.000 0.447 397 F N 0.337 120.152 119.950 -0.225 0.000 2.171 397 F HA -0.209 4.318 4.527 0.000 0.000 0.300 397 F C 1.452 177.051 175.800 -0.335 0.000 1.090 397 F CA 1.497 59.303 58.000 -0.323 0.000 1.293 397 F CB -0.245 38.465 39.000 -0.484 0.000 1.013 397 F HN 0.030 nan 8.300 nan 0.000 0.486 398 Y N -0.947 119.398 120.300 0.075 0.000 2.181 398 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 398 Y C 2.246 178.073 175.900 -0.122 0.000 1.146 398 Y CA 1.958 60.046 58.100 -0.020 0.000 1.164 398 Y CB -1.079 37.371 38.460 -0.016 0.000 0.982 398 Y HN 0.031 nan 8.280 nan 0.000 0.515 399 F N 0.199 120.110 119.950 -0.064 0.000 2.102 399 F HA -0.195 4.332 4.527 0.000 0.000 0.298 399 F C 2.298 177.985 175.800 -0.189 0.000 1.105 399 F CA 1.610 59.541 58.000 -0.115 0.000 1.239 399 F CB -0.469 38.440 39.000 -0.151 0.000 0.991 399 F HN 0.027 nan 8.300 nan 0.000 0.474 400 E N -0.340 119.794 120.200 -0.110 0.000 2.204 400 E HA -0.161 4.189 4.350 0.000 0.000 0.195 400 E C 0.865 177.304 176.600 -0.269 0.000 0.990 400 E CA 0.971 57.246 56.400 -0.209 0.000 0.821 400 E CB -0.114 29.404 29.700 -0.303 0.000 0.750 400 E HN 0.448 nan 8.360 nan 0.000 0.477 401 N N -0.826 117.655 118.700 -0.365 0.000 2.197 401 N HA 0.195 4.935 4.740 0.000 0.000 0.228 401 N C -0.533 174.842 175.510 -0.224 0.000 1.212 401 N CA 0.000 52.823 53.050 -0.378 0.000 0.883 401 N CB 1.614 39.678 38.487 -0.704 0.000 1.107 401 N HN -0.050 nan 8.380 nan 0.000 0.519 409 P HA 0.595 nan 4.420 nan 0.000 0.270 409 P C -0.242 177.110 177.300 0.087 0.000 1.227 409 P CA -0.291 62.844 63.100 0.058 0.000 0.788 409 P CB 0.743 32.470 31.700 0.045 0.000 0.926 410 I N -0.058 120.572 120.570 0.099 0.000 2.752 410 I HA 0.219 4.389 4.170 0.000 0.000 0.295 410 I C -0.952 175.265 176.117 0.168 0.000 1.219 410 I CA -0.657 60.721 61.300 0.129 0.000 1.030 410 I CB 2.473 40.526 38.000 0.090 0.000 1.259 410 I HN 0.519 nan 8.210 nan 0.000 0.423 411 H N 2.700 121.803 119.070 0.054 0.000 2.771 411 H HA 0.561 5.117 4.556 0.000 0.000 0.361 411 H C -1.293 174.063 175.328 0.048 0.000 1.108 411 H CA -0.040 56.031 56.048 0.039 0.000 1.201 411 H CB 2.027 31.805 29.762 0.027 0.000 1.681 411 H HN 0.467 nan 8.280 nan 0.000 0.534 412 T N 5.714 120.027 114.554 -0.401 0.000 2.859 412 T HA 0.522 4.872 4.350 0.000 0.000 0.281 412 T C -0.197 174.286 174.700 -0.361 0.000 1.005 412 T CA -0.582 61.372 62.100 -0.244 0.000 1.025 412 T CB 0.597 69.380 68.868 -0.142 0.000 0.977 412 T HN 0.412 nan 8.240 nan 0.000 0.458 413 I N 2.758 123.257 120.570 -0.118 0.000 2.466 413 I HA 0.421 4.591 4.170 0.000 0.000 0.289 413 I C -0.515 175.595 176.117 -0.012 0.000 1.026 413 I CA -0.789 60.474 61.300 -0.061 0.000 1.078 413 I CB 1.904 39.926 38.000 0.037 0.000 1.249 413 I HN 0.483 nan 8.210 nan 0.000 0.429 414 I N 6.797 127.334 120.570 -0.055 0.000 2.308 414 I HA 0.164 4.334 4.170 0.000 0.000 0.293 414 I C -0.559 175.569 176.117 0.018 0.000 1.078 414 I CA -0.323 60.943 61.300 -0.057 0.000 1.292 414 I CB 0.743 38.572 38.000 -0.284 0.000 1.423 414 I HN 0.299 nan 8.210 nan 0.000 0.493 415 L N 7.718 129.009 121.223 0.114 0.000 2.295 415 L HA 0.376 4.716 4.340 0.000 0.000 0.285 415 L C 0.537 177.487 176.870 0.133 0.000 1.035 415 L CA -0.081 54.818 54.840 0.099 0.000 0.806 415 L CB 0.731 42.849 42.059 0.099 0.000 1.214 415 L HN 0.622 nan 8.230 nan 0.000 0.426 416 N N 2.251 121.007 118.700 0.094 0.000 2.740 416 N HA -0.131 4.609 4.740 0.000 0.000 0.248 416 N C -2.470 173.158 175.510 0.197 0.000 1.062 416 N CA 0.526 53.650 53.050 0.124 0.000 0.704 416 N CB -0.763 37.819 38.487 0.158 0.000 0.968 416 N HN 0.388 nan 8.380 nan 0.000 0.547 417 P HA 0.134 nan 4.420 nan 0.000 0.271 417 P C -0.702 176.641 177.300 0.071 0.000 1.216 417 P CA 0.536 63.730 63.100 0.157 0.000 0.771 417 P CB 0.438 32.148 31.700 0.015 0.000 0.864 418 H N 0.345 119.439 119.070 0.040 0.000 2.489 418 H HA 0.464 5.020 4.556 0.000 0.000 0.343 418 H C -0.385 174.903 175.328 -0.066 0.000 1.086 418 H CA -0.732 55.288 56.048 -0.048 0.000 1.198 418 H CB 1.501 31.225 29.762 -0.063 0.000 1.490 418 H HN 0.033 nan 8.280 nan 0.000 0.504 419 V N 4.435 124.306 119.914 -0.071 0.000 2.495 419 V HA 0.223 4.343 4.120 0.000 0.000 0.298 419 V C -0.254 175.740 176.094 -0.168 0.000 1.031 419 V CA -0.814 61.450 62.300 -0.061 0.000 0.871 419 V CB 1.278 33.049 31.823 -0.085 0.000 0.988 419 V HN 0.810 nan 8.190 nan 0.000 0.432 420 H N 5.025 124.141 119.070 0.077 0.000 2.476 420 H HA 0.490 5.046 4.556 0.000 0.000 0.328 420 H C -0.700 174.665 175.328 0.062 0.000 1.073 420 H CA -0.470 55.621 56.048 0.071 0.000 1.229 420 H CB 2.017 31.828 29.762 0.083 0.000 1.432 420 H HN 0.429 nan 8.280 nan 0.000 0.477 421 L N 3.616 124.935 121.223 0.159 0.000 2.260 421 L HA 0.208 4.548 4.340 0.000 0.000 0.289 421 L C 0.168 177.131 176.870 0.155 0.000 1.057 421 L CA -0.678 54.243 54.840 0.136 0.000 0.811 421 L CB 1.067 43.184 42.059 0.096 0.000 1.184 421 L HN 0.320 nan 8.230 nan 0.000 0.429 422 V N 3.177 123.192 119.914 0.169 0.000 2.326 422 V HA 0.584 4.704 4.120 0.000 0.000 0.254 422 V C 0.618 176.800 176.094 0.146 0.000 1.022 422 V CA -0.210 62.177 62.300 0.145 0.000 1.074 422 V CB 0.026 31.935 31.823 0.143 0.000 1.305 422 V HN 1.073 nan 8.190 nan 0.000 0.506 423 G N 1.941 110.818 108.800 0.127 0.000 2.756 423 G HA2 0.028 3.988 3.960 0.000 0.000 0.678 423 G HA3 0.028 3.988 3.960 0.000 0.000 0.678 423 G C 0.240 175.227 174.900 0.144 0.000 1.349 423 G CA 0.355 45.526 45.100 0.118 0.000 0.847 423 G HN 0.631 nan 8.290 nan 0.000 0.548 424 D N -0.615 119.851 120.400 0.110 0.000 2.144 424 D HA 0.062 4.703 4.640 0.000 0.000 0.200 424 D C 1.545 177.912 176.300 0.111 0.000 0.978 424 D CA 2.036 56.095 54.000 0.099 0.000 0.833 424 D CB -0.158 40.668 40.800 0.044 0.000 0.961 424 D HN 0.556 nan 8.370 nan 0.000 0.470 425 D N -0.654 119.800 120.400 0.090 0.000 2.424 425 D HA 0.519 5.159 4.640 0.000 0.000 0.220 425 D C -0.255 176.183 176.300 0.230 0.000 1.150 425 D CA 0.415 54.395 54.000 -0.033 0.000 0.831 425 D CB 0.867 41.581 40.800 -0.143 0.000 0.981 425 D HN 0.541 nan 8.370 nan 0.000 0.500 426 A N 0.278 123.369 122.820 0.453 0.000 2.455 426 A HA 0.830 5.150 4.320 0.000 0.000 0.300 426 A C -1.063 176.776 177.584 0.425 0.000 1.040 426 A CA -0.543 51.803 52.037 0.516 0.000 0.697 426 A CB 1.805 21.012 19.000 0.344 0.000 1.265 426 A HN 0.067 nan 8.150 nan 0.000 0.407 427 A N 0.307 123.347 122.820 0.366 0.000 2.594 427 A HA 0.865 5.185 4.320 0.000 0.000 0.291 427 A C -0.356 177.390 177.584 0.271 0.000 1.105 427 A CA -0.027 52.128 52.037 0.196 0.000 0.694 427 A CB 0.790 19.743 19.000 -0.078 0.000 1.291 427 A HN 2.547 nan 8.150 nan 0.000 0.410 428 C N 0.129 119.583 119.300 0.257 0.000 2.994 428 C HA 0.921 5.381 4.460 0.000 0.000 0.304 428 C C -0.682 174.487 174.990 0.299 0.000 1.273 428 C CA -0.780 58.424 59.018 0.310 0.000 1.537 428 C CB 0.543 28.439 27.740 0.260 0.000 2.001 428 C HN 1.172 nan 8.230 nan 0.000 0.471 429 I N 1.893 122.668 120.570 0.342 0.000 2.619 429 I HA 0.732 4.902 4.170 0.000 0.000 0.292 429 I C -0.484 175.854 176.117 0.369 0.000 1.100 429 I CA -0.413 61.085 61.300 0.329 0.000 1.043 429 I CB 1.949 40.149 38.000 0.333 0.000 1.239 429 I HN 1.228 nan 8.210 nan 0.000 0.420 430 A N 6.679 129.701 122.820 0.338 0.000 2.393 430 A HA 0.855 5.175 4.320 0.000 0.000 0.306 430 A C -1.755 176.003 177.584 0.291 0.000 1.050 430 A CA -0.348 51.812 52.037 0.204 0.000 0.724 430 A CB 1.158 20.230 19.000 0.119 0.000 1.248 430 A HN 0.801 nan 8.150 nan 0.000 0.424 431 Y N 0.333 120.686 120.300 0.087 0.000 2.641 431 Y HA 0.684 5.234 4.550 0.000 0.000 0.333 431 Y C -1.061 174.873 175.900 0.055 0.000 1.174 431 Y CA -1.692 56.454 58.100 0.077 0.000 1.057 431 Y CB 0.742 39.242 38.460 0.066 0.000 1.322 431 Y HN 0.399 nan 8.280 nan 0.000 0.457 432 I N 2.926 123.601 120.570 0.175 0.000 2.416 432 I HA 0.298 4.468 4.170 0.000 0.000 0.288 432 I C 0.192 176.449 176.117 0.234 0.000 1.051 432 I CA -0.193 61.172 61.300 0.109 0.000 1.375 432 I CB 1.124 39.178 38.000 0.090 0.000 1.407 432 I HN 0.744 nan 8.210 nan 0.000 0.516 433 R N 7.234 127.841 120.500 0.178 0.000 2.230 433 R HA 0.461 4.801 4.340 0.000 0.000 0.337 433 R C -1.155 175.219 176.300 0.123 0.000 1.063 433 R CA -0.495 55.737 56.100 0.221 0.000 0.935 433 R CB 0.451 30.881 30.300 0.216 0.000 1.121 433 R HN 0.584 nan 8.270 nan 0.000 0.486 434 L N 4.029 125.316 121.223 0.107 0.000 2.305 434 L HA 0.329 4.669 4.340 0.000 0.000 0.281 434 L C -0.179 176.745 176.870 0.090 0.000 1.085 434 L CA -0.286 54.609 54.840 0.092 0.000 0.813 434 L CB 1.880 43.990 42.059 0.086 0.000 1.157 434 L HN 0.663 nan 8.230 nan 0.000 0.436 435 T N 2.958 117.583 114.554 0.119 0.000 2.786 435 T HA 0.350 4.700 4.350 0.000 0.000 0.283 435 T C -0.426 174.409 174.700 0.225 0.000 0.992 435 T CA -0.616 61.574 62.100 0.149 0.000 0.954 435 T CB 1.473 70.422 68.868 0.135 0.000 0.934 435 T HN 0.470 nan 8.240 nan 0.000 0.440 436 Q N 2.521 122.437 119.800 0.193 0.000 2.271 436 Q HA 0.620 4.960 4.340 0.000 0.000 0.258 436 Q C -1.052 175.059 176.000 0.185 0.000 0.936 436 Q CA -0.843 55.040 55.803 0.133 0.000 0.909 436 Q CB 1.489 30.292 28.738 0.109 0.000 1.253 436 Q HN 0.826 nan 8.270 nan 0.000 0.440 437 Y N -1.045 119.279 120.300 0.040 0.000 2.705 437 Y HA 0.633 5.183 4.550 0.000 0.000 0.332 437 Y C -1.408 174.505 175.900 0.021 0.000 1.221 437 Y CA -1.619 56.499 58.100 0.029 0.000 1.059 437 Y CB 1.156 39.629 38.460 0.021 0.000 1.298 437 Y HN 0.289 nan 8.280 nan 0.000 0.459 438 M N 3.105 122.792 119.600 0.144 0.000 2.238 438 M HA 0.260 4.740 4.480 0.000 0.000 0.350 438 M C -1.042 175.367 176.300 0.182 0.000 1.138 438 M CA -0.622 54.709 55.300 0.052 0.000 1.040 438 M CB 1.042 33.676 32.600 0.057 0.000 1.639 438 M HN 0.923 nan 8.290 nan 0.000 0.451 439 D N 1.344 121.791 120.400 0.079 0.000 2.432 439 D HA 0.407 5.048 4.640 0.000 0.000 0.258 439 D C 1.218 177.577 176.300 0.100 0.000 1.146 439 D CA -0.451 53.648 54.000 0.165 0.000 1.015 439 D CB 0.325 41.192 40.800 0.112 0.000 1.107 439 D HN 0.643 nan 8.370 nan 0.000 0.529 440 G N -0.675 108.182 108.800 0.095 0.000 2.469 440 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 440 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 440 G C 1.585 176.508 174.900 0.039 0.000 1.150 440 G CA 1.434 46.569 45.100 0.058 0.000 0.763 440 G HN 0.767 nan 8.290 nan 0.000 0.561 441 S N 0.006 115.727 115.700 0.035 0.000 2.653 441 S HA 0.379 4.849 4.470 0.000 0.000 0.233 441 S C 1.898 176.506 174.600 0.013 0.000 0.970 441 S CA 1.111 59.323 58.200 0.021 0.000 0.947 441 S CB -0.465 62.745 63.200 0.016 0.000 0.771 441 S HN 1.697 nan 8.310 nan 0.000 0.538 442 G N -0.466 108.344 108.800 0.017 0.000 2.175 442 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 442 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 442 G C 0.160 175.058 174.900 -0.003 0.000 0.982 442 G CA 0.406 45.512 45.100 0.010 0.000 0.641 442 G HN 0.435 nan 8.290 nan 0.000 0.527 443 M N 1.133 120.724 119.600 -0.015 0.000 2.598 443 M HA 0.439 4.919 4.480 0.000 0.000 0.317 443 M C -2.507 173.741 176.300 -0.086 0.000 1.201 443 M CA -2.060 53.216 55.300 -0.040 0.000 0.971 443 M CB 1.657 34.235 32.600 -0.037 0.000 1.657 443 M HN -0.056 nan 8.290 nan 0.000 0.470 444 P HA 0.393 nan 4.420 nan 0.000 0.286 444 P C -0.990 176.166 177.300 -0.240 0.000 1.269 444 P CA -0.059 62.941 63.100 -0.168 0.000 0.787 444 P CB 0.578 32.213 31.700 -0.108 0.000 0.920 445 K N 1.509 121.631 120.400 -0.464 0.000 2.443 445 K HA 0.750 5.070 4.320 0.000 0.000 0.251 445 K C -0.534 175.777 176.600 -0.482 0.000 0.972 445 K CA -0.595 55.405 56.287 -0.478 0.000 0.833 445 K CB 1.007 33.175 32.500 -0.553 0.000 1.317 445 K HN 0.453 nan 8.250 nan 0.000 0.441 446 T N 2.056 116.501 114.554 -0.180 0.000 2.829 446 T HA 0.712 5.063 4.350 0.000 0.000 0.280 446 T C 0.040 174.815 174.700 0.124 0.000 0.999 446 T CA -0.540 61.559 62.100 -0.002 0.000 0.983 446 T CB 0.617 69.497 68.868 0.019 0.000 0.968 446 T HN 0.788 nan 8.240 nan 0.000 0.446 447 M N 1.672 121.407 119.600 0.225 0.000 2.727 447 M HA 0.765 5.245 4.480 0.000 0.000 0.300 447 M C -1.221 175.151 176.300 0.119 0.000 1.246 447 M CA -1.097 54.312 55.300 0.182 0.000 0.835 447 M CB 2.190 34.924 32.600 0.224 0.000 1.755 447 M HN 0.604 nan 8.290 nan 0.000 0.473 448 Q N 0.416 120.266 119.800 0.083 0.000 2.456 448 Q HA 0.857 5.197 4.340 0.000 0.000 0.283 448 Q C -1.766 174.261 176.000 0.044 0.000 1.084 448 Q CA -0.869 54.972 55.803 0.063 0.000 0.801 448 Q CB 2.543 31.314 28.738 0.055 0.000 1.434 448 Q HN 0.818 nan 8.270 nan 0.000 0.419 449 S N 0.328 116.048 115.700 0.034 0.000 2.541 449 S HA 0.314 4.784 4.470 0.000 0.000 0.271 449 S C -1.422 173.163 174.600 -0.025 0.000 1.133 449 S CA -0.882 57.325 58.200 0.011 0.000 0.876 449 S CB 1.735 64.945 63.200 0.016 0.000 1.105 449 S HN 0.616 nan 8.310 nan 0.000 0.470 450 E N 1.324 121.497 120.200 -0.045 0.000 2.313 450 E HA 0.426 4.776 4.350 0.000 0.000 0.276 450 E C -0.519 175.986 176.600 -0.158 0.000 1.031 450 E CA -0.325 56.012 56.400 -0.104 0.000 0.857 450 E CB 1.064 30.708 29.700 -0.092 0.000 1.040 450 E HN 0.502 nan 8.360 nan 0.000 0.408 451 E N 1.537 121.536 120.200 -0.336 0.000 2.290 451 E HA 0.257 4.607 4.350 0.000 0.000 0.274 451 E C -1.586 174.755 176.600 -0.432 0.000 0.889 451 E CA -0.455 55.703 56.400 -0.402 0.000 0.760 451 E CB 1.789 31.111 29.700 -0.630 0.000 1.206 451 E HN 0.316 nan 8.360 nan 0.000 0.419 452 T N 3.765 118.259 114.554 -0.101 0.000 2.829 452 T HA 0.574 4.924 4.350 0.000 0.000 0.280 452 T C -0.707 174.086 174.700 0.156 0.000 0.999 452 T CA -0.705 61.420 62.100 0.042 0.000 0.983 452 T CB 1.048 69.977 68.868 0.103 0.000 0.968 452 T HN 0.315 nan 8.240 nan 0.000 0.446 453 R N 1.678 122.306 120.500 0.213 0.000 2.574 453 R HA 0.632 4.972 4.340 0.000 0.000 0.288 453 R C -1.448 174.910 176.300 0.097 0.000 1.004 453 R CA -0.762 55.416 56.100 0.129 0.000 0.895 453 R CB 2.293 32.669 30.300 0.127 0.000 1.191 453 R HN 0.357 nan 8.270 nan 0.000 0.444 454 V N 2.823 122.736 119.914 -0.003 0.000 2.435 454 V HA 0.432 4.552 4.120 0.000 0.000 0.290 454 V C -0.839 175.199 176.094 -0.094 0.000 1.030 454 V CA -0.657 61.685 62.300 0.071 0.000 0.881 454 V CB 1.245 33.157 31.823 0.148 0.000 0.983 454 V HN 0.650 nan 8.190 nan 0.000 0.445 455 W N 2.924 124.337 121.300 0.189 0.000 2.666 455 W HA 0.665 5.325 4.660 0.000 0.000 0.334 455 W C -0.314 176.496 176.519 0.485 0.000 1.051 455 W CA -0.426 57.075 57.345 0.260 0.000 1.224 455 W CB 1.477 30.969 29.460 0.054 0.000 1.405 455 W HN 0.643 nan 8.180 nan 0.000 0.513 456 H N 1.953 121.424 119.070 0.669 0.000 2.667 456 H HA 0.457 5.013 4.556 0.000 0.000 0.353 456 H C -0.973 174.535 175.328 0.300 0.000 1.072 456 H CA -1.043 55.273 56.048 0.447 0.000 1.214 456 H CB 1.373 31.265 29.762 0.217 0.000 1.600 456 H HN 0.382 nan 8.280 nan 0.000 0.527 457 R N 3.317 123.436 120.500 -0.635 0.000 2.196 457 R HA 0.581 4.921 4.340 0.000 0.000 0.340 457 R C -0.696 175.152 176.300 -0.754 0.000 1.043 457 R CA -0.414 55.161 56.100 -0.875 0.000 0.883 457 R CB 0.194 29.646 30.300 -1.412 0.000 1.078 457 R HN 0.812 nan 8.270 nan 0.000 0.462 458 R N 2.732 122.978 120.500 -0.423 0.000 2.514 458 R HA 0.180 4.520 4.340 0.000 0.000 0.301 458 R C -0.063 176.129 176.300 -0.181 0.000 0.962 458 R CA -0.386 55.570 56.100 -0.240 0.000 0.882 458 R CB 0.189 30.453 30.300 -0.060 0.000 1.143 458 R HN 0.844 nan 8.270 nan 0.000 0.452 459 D N 1.300 121.613 120.400 -0.144 0.000 2.706 459 D HA -0.253 4.387 4.640 0.000 0.000 0.230 459 D C 1.133 177.350 176.300 -0.137 0.000 1.184 459 D CA 2.280 56.212 54.000 -0.113 0.000 0.628 459 D CB -1.068 39.691 40.800 -0.069 0.000 1.019 459 D HN 1.717 nan 8.370 nan 0.000 0.415 460 G N -1.316 107.360 108.800 -0.207 0.000 2.267 460 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 460 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 460 G C 0.479 175.227 174.900 -0.253 0.000 0.998 460 G CA 1.117 46.083 45.100 -0.223 0.000 0.620 460 G HN 0.982 nan 8.290 nan 0.000 0.529 461 K N -0.088 120.191 120.400 -0.203 0.000 2.240 461 K HA 0.568 4.888 4.320 0.000 0.000 0.271 461 K C -0.071 176.473 176.600 -0.093 0.000 1.018 461 K CA -0.517 55.704 56.287 -0.111 0.000 0.874 461 K CB 0.269 32.753 32.500 -0.027 0.000 1.098 461 K HN 0.474 nan 8.250 nan 0.000 0.458 462 W N 1.732 123.036 121.300 0.007 0.000 2.223 462 W HA 0.198 4.858 4.660 0.000 0.000 0.334 462 W C 0.893 177.590 176.519 0.297 0.000 1.334 462 W CA 0.300 57.706 57.345 0.102 0.000 1.246 462 W CB 0.750 30.181 29.460 -0.048 0.000 1.184 462 W HN 0.604 nan 8.180 nan 0.000 0.563 463 Q N 1.892 122.106 119.800 0.690 0.000 2.372 463 Q HA 0.161 4.501 4.340 0.000 0.000 0.273 463 Q C -0.877 175.272 176.000 0.248 0.000 1.078 463 Q CA -1.065 55.011 55.803 0.457 0.000 0.806 463 Q CB 2.444 31.312 28.738 0.217 0.000 1.332 463 Q HN 0.501 nan 8.270 nan 0.000 0.435 464 N N 1.141 119.673 118.700 -0.281 0.000 2.411 464 N HA 0.121 4.861 4.740 0.000 0.000 0.259 464 N C 0.693 176.048 175.510 -0.258 0.000 1.103 464 N CA -0.141 52.483 53.050 -0.709 0.000 0.954 464 N CB 0.901 38.845 38.487 -0.905 0.000 1.085 464 N HN 0.451 nan 8.380 nan 0.000 0.485 465 V N 0.813 120.643 119.914 -0.140 0.000 3.431 465 V HA 0.282 4.402 4.120 0.000 0.000 0.253 465 V C 0.119 176.236 176.094 0.038 0.000 1.184 465 V CA 0.521 62.810 62.300 -0.018 0.000 1.104 465 V CB -0.614 31.226 31.823 0.028 0.000 0.799 465 V HN 0.752 nan 8.190 nan 0.000 0.462 466 H N 0.107 119.123 119.070 -0.089 0.000 3.079 466 H HA 0.610 5.166 4.556 0.000 0.000 0.356 466 H C -1.489 173.875 175.328 0.060 0.000 1.221 466 H CA -0.986 55.024 56.048 -0.063 0.000 1.185 466 H CB 2.128 31.845 29.762 -0.075 0.000 1.882 466 H HN 0.302 nan 8.280 nan 0.000 0.543 467 F N 1.425 120.860 119.950 -0.859 0.000 2.645 467 F HA 0.532 5.059 4.527 0.000 0.000 0.310 467 F C -1.884 173.618 175.800 -0.498 0.000 1.102 467 F CA -0.816 56.875 58.000 -0.515 0.000 0.952 467 F CB 1.666 40.537 39.000 -0.215 0.000 1.326 467 F HN 0.694 nan 8.300 nan 0.000 0.456 468 H N 1.798 120.891 119.070 0.038 0.000 2.924 468 H HA 0.495 5.051 4.556 0.000 0.000 0.333 468 H C -1.408 174.038 175.328 0.197 0.000 0.979 468 H CA -0.851 55.260 56.048 0.104 0.000 1.326 468 H CB 1.192 31.076 29.762 0.205 0.000 1.600 468 H HN 0.903 nan 8.280 nan 0.000 0.520 469 R N 3.441 124.224 120.500 0.472 0.000 2.637 469 R HA 0.485 4.825 4.340 0.000 0.000 0.291 469 R C -1.353 175.101 176.300 0.257 0.000 0.963 469 R CA -0.582 55.694 56.100 0.294 0.000 0.901 469 R CB 1.431 31.891 30.300 0.266 0.000 1.160 469 R HN 0.676 nan 8.270 nan 0.000 0.457 470 S N 1.554 117.330 115.700 0.127 0.000 2.546 470 S HA 0.602 5.072 4.470 0.000 0.000 0.274 470 S C -0.068 174.553 174.600 0.035 0.000 1.121 470 S CA -0.829 57.420 58.200 0.082 0.000 0.887 470 S CB 1.872 65.102 63.200 0.049 0.000 1.094 470 S HN 0.749 nan 8.310 nan 0.000 0.474 471 G N 0.000 108.818 108.800 0.030 0.000 5.446 471 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 471 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 471 G CA 0.000 45.114 45.100 0.023 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925