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_F DATA FIRST_RESID 341 DATA SEQUENCE EDVKARKQEI IKVTEQLIEA INNGDFEAYT KICDPGLTAF EPEALGNLVE DATA SEQUENCE GMDFHRFYFE NAXXXXXKPI HTIILNPHVH LVGDDAACIA YIRLTQYMDG DATA SEQUENCE SGMPKTMQSE ETRVWHRRDG KWQNVHFHRS G 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 341 E HA 0.000 nan 4.350 nan 0.000 0.291 341 E C 0.000 176.594 176.600 -0.010 0.000 1.382 341 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 341 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 342 D N 0.659 121.057 120.400 -0.004 0.000 2.108 342 D HA -0.135 4.506 4.640 0.000 0.000 0.190 342 D C 2.247 178.547 176.300 0.000 0.000 0.995 342 D CA 3.215 57.216 54.000 0.002 0.000 0.834 342 D CB -0.348 40.456 40.800 0.008 0.000 0.967 342 D HN 0.778 nan 8.370 nan 0.000 0.446 343 V N 1.281 121.194 119.914 -0.001 0.000 2.287 343 V HA -0.259 3.861 4.120 0.000 0.000 0.248 343 V C 2.550 178.629 176.094 -0.025 0.000 1.053 343 V CA 3.106 65.403 62.300 -0.006 0.000 1.027 343 V CB -1.021 30.800 31.823 -0.004 0.000 0.646 343 V HN 0.094 nan 8.190 nan 0.000 0.447 344 K N -0.337 120.045 120.400 -0.030 0.000 2.032 344 K HA -0.097 4.223 4.320 0.000 0.000 0.209 344 K C 2.452 179.022 176.600 -0.050 0.000 1.048 344 K CA 2.081 58.342 56.287 -0.045 0.000 0.927 344 K CB -0.821 31.655 32.500 -0.039 0.000 0.712 344 K HN 1.100 nan 8.250 nan 0.000 0.441 345 A N 0.616 123.415 122.820 -0.035 0.000 1.902 345 A HA -0.108 4.212 4.320 0.000 0.000 0.217 345 A C 2.329 179.890 177.584 -0.039 0.000 1.181 345 A CA 1.934 53.951 52.037 -0.034 0.000 0.623 345 A CB -0.553 18.436 19.000 -0.018 0.000 0.818 345 A HN 0.577 nan 8.150 nan 0.000 0.443 346 R N -0.151 120.334 120.500 -0.024 0.000 2.081 346 R HA -0.096 4.244 4.340 0.000 0.000 0.235 346 R C 2.213 178.457 176.300 -0.093 0.000 1.131 346 R CA 1.677 57.767 56.100 -0.017 0.000 0.960 346 R CB -0.243 30.070 30.300 0.021 0.000 0.856 346 R HN 0.505 nan 8.270 nan 0.000 0.436 347 K N 0.151 120.492 120.400 -0.099 0.000 2.057 347 K HA -0.148 4.172 4.320 0.000 0.000 0.207 347 K C 2.184 178.677 176.600 -0.180 0.000 1.049 347 K CA 0.981 57.181 56.287 -0.144 0.000 0.931 347 K CB -0.038 32.393 32.500 -0.115 0.000 0.714 347 K HN 0.087 nan 8.250 nan 0.000 0.440 348 Q N 0.989 120.705 119.800 -0.140 0.000 2.152 348 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 348 Q C 1.878 177.764 176.000 -0.191 0.000 0.985 348 Q CA 1.429 57.145 55.803 -0.146 0.000 0.863 348 Q CB -0.124 28.553 28.738 -0.102 0.000 0.904 348 Q HN 0.420 nan 8.270 nan 0.000 0.422 349 E N -0.407 119.676 120.200 -0.194 0.000 2.110 349 E HA -0.165 4.186 4.350 0.000 0.000 0.193 349 E C 1.753 178.071 176.600 -0.471 0.000 0.988 349 E CA 0.720 56.982 56.400 -0.231 0.000 0.804 349 E CB 0.140 29.772 29.700 -0.113 0.000 0.745 349 E HN 0.203 nan 8.360 nan 0.000 0.458 350 I N 0.774 120.992 120.570 -0.587 0.000 2.286 350 I HA -0.202 3.968 4.170 0.000 0.000 0.245 350 I C 2.325 178.081 176.117 -0.601 0.000 1.104 350 I CA 1.024 61.826 61.300 -0.830 0.000 1.397 350 I CB -0.849 36.727 38.000 -0.706 0.000 1.072 350 I HN 0.230 nan 8.210 nan 0.000 0.417 351 I N 0.756 121.099 120.570 -0.379 0.000 2.286 351 I HA -0.329 3.841 4.170 0.000 0.000 0.248 351 I C 2.814 178.765 176.117 -0.277 0.000 1.115 351 I CA 1.345 62.471 61.300 -0.291 0.000 1.392 351 I CB -0.415 37.456 38.000 -0.215 0.000 1.065 351 I HN 0.137 nan 8.210 nan 0.000 0.418 352 K N 0.445 120.687 120.400 -0.263 0.000 2.057 352 K HA -0.120 4.200 4.320 0.000 0.000 0.207 352 K C 1.994 178.459 176.600 -0.226 0.000 1.049 352 K CA 1.528 57.693 56.287 -0.202 0.000 0.931 352 K CB -0.781 31.625 32.500 -0.157 0.000 0.714 352 K HN 0.306 nan 8.250 nan 0.000 0.440 353 V N 0.971 120.663 119.914 -0.371 0.000 2.453 353 V HA -0.146 3.974 4.120 0.000 0.000 0.247 353 V C 2.299 178.234 176.094 -0.266 0.000 1.048 353 V CA 2.669 64.730 62.300 -0.399 0.000 1.049 353 V CB -0.695 30.690 31.823 -0.731 0.000 0.672 353 V HN 0.737 nan 8.190 nan 0.000 0.457 354 T N -0.165 114.218 114.554 -0.285 0.000 2.746 354 T HA -0.210 4.141 4.350 0.000 0.000 0.267 354 T C 1.680 176.362 174.700 -0.030 0.000 1.039 354 T CA 1.914 64.035 62.100 0.035 0.000 1.142 354 T CB -0.255 68.582 68.868 -0.053 0.000 0.866 354 T HN 0.620 nan 8.240 nan 0.000 0.444 355 E N 0.984 121.112 120.200 -0.119 0.000 2.110 355 E HA -0.165 4.185 4.350 0.000 0.000 0.193 355 E C 2.506 179.088 176.600 -0.031 0.000 0.988 355 E CA 0.986 57.330 56.400 -0.094 0.000 0.804 355 E CB -0.123 29.510 29.700 -0.112 0.000 0.745 355 E HN 0.589 nan 8.360 nan 0.000 0.458 356 Q N 0.189 119.980 119.800 -0.016 0.000 2.119 356 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 356 Q C 2.260 178.312 176.000 0.086 0.000 0.972 356 Q CA 0.748 56.567 55.803 0.027 0.000 0.847 356 Q CB -0.080 28.670 28.738 0.020 0.000 0.903 356 Q HN 0.176 nan 8.270 nan 0.000 0.433 357 L N 0.912 122.215 121.223 0.133 0.000 2.017 357 L HA -0.173 4.167 4.340 0.000 0.000 0.208 357 L C 1.989 178.965 176.870 0.178 0.000 1.073 357 L CA 1.629 56.587 54.840 0.198 0.000 0.745 357 L CB -0.474 41.743 42.059 0.264 0.000 0.894 357 L HN 0.218 nan 8.230 nan 0.000 0.432 358 I N -0.469 120.166 120.570 0.107 0.000 2.361 358 I HA -0.273 3.897 4.170 0.000 0.000 0.251 358 I C 2.474 178.622 176.117 0.053 0.000 1.133 358 I CA 1.398 62.737 61.300 0.064 0.000 1.413 358 I CB -0.883 37.124 38.000 0.012 0.000 1.073 358 I HN 0.513 nan 8.210 nan 0.000 0.424 359 E N 1.071 121.301 120.200 0.051 0.000 2.106 359 E HA -0.173 4.177 4.350 0.000 0.000 0.192 359 E C 2.340 178.993 176.600 0.089 0.000 0.984 359 E CA 1.157 57.585 56.400 0.047 0.000 0.806 359 E CB 0.127 29.848 29.700 0.034 0.000 0.750 359 E HN 0.443 nan 8.360 nan 0.000 0.458 360 A N 1.137 124.042 122.820 0.141 0.000 1.883 360 A HA -0.197 4.123 4.320 0.000 0.000 0.217 360 A C 2.123 179.860 177.584 0.255 0.000 1.186 360 A CA 1.375 53.539 52.037 0.213 0.000 0.624 360 A CB -0.682 18.482 19.000 0.273 0.000 0.822 360 A HN 0.279 nan 8.150 nan 0.000 0.444 361 I N 0.150 120.852 120.570 0.220 0.000 2.099 361 I HA -0.316 3.854 4.170 0.000 0.000 0.239 361 I C 2.088 178.164 176.117 -0.069 0.000 1.066 361 I CA 1.584 62.910 61.300 0.043 0.000 1.324 361 I CB -0.546 37.438 38.000 -0.027 0.000 1.037 361 I HN 0.302 nan 8.210 nan 0.000 0.401 362 N N 0.970 119.659 118.700 -0.019 0.000 2.289 362 N HA -0.150 4.590 4.740 0.000 0.000 0.184 362 N C 1.367 176.872 175.510 -0.007 0.000 1.016 362 N CA 1.098 54.130 53.050 -0.030 0.000 0.872 362 N CB -0.576 37.906 38.487 -0.009 0.000 0.973 362 N HN 0.369 nan 8.380 nan 0.000 0.433 363 N N 0.035 118.759 118.700 0.039 0.000 2.467 363 N HA 0.053 4.793 4.740 0.000 0.000 0.184 363 N C 0.816 176.375 175.510 0.082 0.000 1.106 363 N CA 0.666 53.752 53.050 0.061 0.000 0.892 363 N CB -0.044 38.493 38.487 0.085 0.000 0.969 363 N HN 0.283 nan 8.380 nan 0.000 0.454 364 G N 1.103 109.947 108.800 0.074 0.000 2.221 364 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 364 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 364 G C -0.441 174.711 174.900 0.418 0.000 1.041 364 G CA 0.253 45.431 45.100 0.131 0.000 0.807 364 G HN 0.370 nan 8.290 nan 0.000 0.502 365 D N -0.593 120.064 120.400 0.429 0.000 2.479 365 D HA 0.395 5.035 4.640 0.000 0.000 0.218 365 D C 1.076 177.573 176.300 0.327 0.000 1.131 365 D CA -1.014 53.184 54.000 0.330 0.000 0.916 365 D CB -0.167 40.758 40.800 0.209 0.000 1.022 365 D HN 0.028 nan 8.370 nan 0.000 0.515 366 F N 3.421 123.391 119.950 0.033 0.000 2.186 366 F HA -0.080 4.448 4.527 0.000 0.000 0.299 366 F C 2.179 177.910 175.800 -0.115 0.000 1.090 366 F CA 1.949 59.726 58.000 -0.372 0.000 1.307 366 F CB -0.241 38.520 39.000 -0.399 0.000 1.019 366 F HN 0.464 nan 8.300 nan 0.000 0.489 367 E N 0.631 120.820 120.200 -0.018 0.000 2.058 367 E HA -0.186 4.164 4.350 0.000 0.000 0.194 367 E C 2.336 178.879 176.600 -0.096 0.000 0.997 367 E CA 1.755 58.108 56.400 -0.078 0.000 0.801 367 E CB -1.555 28.154 29.700 0.015 0.000 0.746 367 E HN 0.533 nan 8.360 nan 0.000 0.450 368 A N -0.575 122.240 122.820 -0.007 0.000 1.883 368 A HA -0.089 4.231 4.320 0.000 0.000 0.217 368 A C 2.315 179.900 177.584 0.000 0.000 1.186 368 A CA 1.922 53.972 52.037 0.022 0.000 0.624 368 A CB -0.863 18.190 19.000 0.088 0.000 0.822 368 A HN 0.696 nan 8.150 nan 0.000 0.444 369 Y N 1.150 121.363 120.300 -0.144 0.000 2.165 369 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 369 Y C 2.706 178.429 175.900 -0.296 0.000 1.155 369 Y CA 2.308 60.295 58.100 -0.188 0.000 1.164 369 Y CB -0.696 37.599 38.460 -0.274 0.000 0.978 369 Y HN 0.316 nan 8.280 nan 0.000 0.513 370 T N 0.002 114.299 114.554 -0.428 0.000 2.777 370 T HA -0.174 4.176 4.350 0.000 0.000 0.266 370 T C 2.183 176.727 174.700 -0.261 0.000 1.040 370 T CA 2.233 64.066 62.100 -0.445 0.000 1.141 370 T CB -0.425 68.144 68.868 -0.498 0.000 0.868 370 T HN 0.462 nan 8.240 nan 0.000 0.444 371 K N 1.121 121.416 120.400 -0.175 0.000 2.147 371 K HA 0.083 4.403 4.320 0.000 0.000 0.205 371 K C 1.990 178.550 176.600 -0.067 0.000 1.049 371 K CA 1.321 57.553 56.287 -0.091 0.000 0.936 371 K CB -0.966 31.506 32.500 -0.046 0.000 0.722 371 K HN 0.558 nan 8.250 nan 0.000 0.446 372 I N 0.045 120.559 120.570 -0.094 0.000 3.226 372 I HA 0.006 4.176 4.170 0.000 0.000 0.277 372 I C 0.315 176.379 176.117 -0.088 0.000 1.243 372 I CA -0.260 61.033 61.300 -0.012 0.000 1.459 372 I CB 0.230 38.254 38.000 0.040 0.000 1.093 372 I HN 0.204 nan 8.210 nan 0.000 0.453 373 C N 1.593 120.735 119.300 -0.264 0.000 2.341 373 C HA 0.222 4.682 4.460 0.000 0.000 0.338 373 C C 0.611 175.516 174.990 -0.142 0.000 1.257 373 C CA -1.095 57.750 59.018 -0.289 0.000 1.883 373 C CB 0.773 28.214 27.740 -0.497 0.000 2.334 373 C HN 0.325 nan 8.230 nan 0.000 0.524 374 D N 3.149 123.504 120.400 -0.075 0.000 2.488 374 D HA 0.018 4.659 4.640 0.000 0.000 0.238 374 D C -1.418 174.865 176.300 -0.028 0.000 1.138 374 D CA -0.673 53.315 54.000 -0.020 0.000 0.873 374 D CB 1.193 42.001 40.800 0.014 0.000 1.183 374 D HN 0.287 nan 8.370 nan 0.000 0.458 375 P HA 0.003 nan 4.420 nan 0.000 0.223 375 P C 0.753 178.069 177.300 0.025 0.000 1.144 375 P CA 0.726 63.829 63.100 0.005 0.000 0.783 375 P CB 0.218 31.923 31.700 0.008 0.000 0.771 376 G N -0.685 108.124 108.800 0.014 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 -0.067 174.839 174.900 0.010 0.000 1.152 376 G CA -0.268 44.840 45.100 0.012 0.000 0.921 376 G HN 0.166 nan 8.290 nan 0.000 0.544 377 L N 2.795 124.031 121.223 0.022 0.000 2.559 377 L HA 0.343 4.683 4.340 0.000 0.000 0.282 377 L C 0.696 177.578 176.870 0.020 0.000 1.232 377 L CA 0.431 55.285 54.840 0.023 0.000 0.885 377 L CB 0.425 42.509 42.059 0.041 0.000 1.131 377 L HN 0.155 nan 8.230 nan 0.000 0.498 378 T N 2.876 117.423 114.554 -0.012 0.000 2.885 378 T HA 0.912 5.262 4.350 0.000 0.000 0.285 378 T C -0.494 174.038 174.700 -0.280 0.000 1.019 378 T CA -0.294 61.755 62.100 -0.085 0.000 1.010 378 T CB 1.699 70.536 68.868 -0.052 0.000 1.022 378 T HN 1.024 nan 8.240 nan 0.000 0.466 379 A N 1.829 124.352 122.820 -0.495 0.000 2.486 379 A HA 0.758 5.078 4.320 0.000 0.000 0.300 379 A C -1.581 175.560 177.584 -0.738 0.000 1.048 379 A CA -0.828 50.648 52.037 -0.935 0.000 0.696 379 A CB 1.190 19.526 19.000 -1.108 0.000 1.278 379 A HN 0.683 nan 8.150 nan 0.000 0.405 380 F N 1.354 120.919 119.950 -0.642 0.000 2.427 380 F HA 0.588 5.115 4.527 0.000 0.000 0.346 380 F C 0.548 176.145 175.800 -0.338 0.000 1.120 380 F CA -0.327 57.373 58.000 -0.500 0.000 1.033 380 F CB 1.851 40.376 39.000 -0.792 0.000 1.126 380 F HN 0.744 nan 8.300 nan 0.000 0.462 381 E N 3.394 123.605 120.200 0.018 0.000 2.407 381 E HA 0.404 4.754 4.350 0.000 0.000 0.279 381 E C -2.815 173.826 176.600 0.067 0.000 1.012 381 E CA -2.102 54.358 56.400 0.100 0.000 0.800 381 E CB 1.834 31.658 29.700 0.207 0.000 1.276 381 E HN 0.096 nan 8.360 nan 0.000 0.452 382 P HA -0.178 nan 4.420 nan 0.000 0.217 382 P C 0.472 177.816 177.300 0.074 0.000 1.148 382 P CA 1.336 64.469 63.100 0.056 0.000 0.828 382 P CB 0.194 31.924 31.700 0.050 0.000 0.783 383 E N -0.528 119.737 120.200 0.108 0.000 2.208 383 E HA -0.012 4.338 4.350 0.000 0.000 0.193 383 E C 1.894 178.672 176.600 0.297 0.000 0.988 383 E CA 1.002 57.520 56.400 0.197 0.000 0.828 383 E CB -0.887 28.907 29.700 0.156 0.000 0.763 383 E HN 0.166 nan 8.360 nan 0.000 0.478 384 A N 0.569 123.458 122.820 0.115 0.000 2.252 384 A HA 0.092 4.412 4.320 0.000 0.000 0.207 384 A C 0.699 178.268 177.584 -0.025 0.000 1.194 384 A CA 0.029 52.001 52.037 -0.108 0.000 0.809 384 A CB -0.543 18.202 19.000 -0.425 0.000 0.814 384 A HN 0.300 nan 8.150 nan 0.000 0.482 385 L N -2.601 118.640 121.223 0.031 0.000 3.737 385 L HA -0.342 3.998 4.340 0.000 0.000 0.418 385 L C 1.311 178.178 176.870 -0.004 0.000 1.216 385 L CA 0.419 55.272 54.840 0.022 0.000 0.915 385 L CB -2.059 40.021 42.059 0.035 0.000 1.834 385 L HN 0.912 nan 8.230 nan 0.000 0.943 386 G N -1.873 106.917 108.800 -0.017 0.000 2.213 386 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 386 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 386 G C 0.253 175.165 174.900 0.021 0.000 0.991 386 G CA 0.257 45.336 45.100 -0.034 0.000 0.629 386 G HN 0.449 nan 8.290 nan 0.000 0.517 387 N N 0.216 118.929 118.700 0.022 0.000 2.508 387 N HA 0.492 5.232 4.740 0.000 0.000 0.285 387 N C -0.475 175.061 175.510 0.043 0.000 1.144 387 N CA -0.471 52.596 53.050 0.027 0.000 0.978 387 N CB 2.040 40.494 38.487 -0.054 0.000 1.180 387 N HN 0.224 nan 8.380 nan 0.000 0.484 388 L N 2.522 123.732 121.223 -0.021 0.000 2.278 388 L HA 0.208 4.548 4.340 0.000 0.000 0.287 388 L C -0.221 176.461 176.870 -0.313 0.000 1.072 388 L CA -0.427 54.200 54.840 -0.355 0.000 0.819 388 L CB 0.478 42.234 42.059 -0.505 0.000 1.176 388 L HN 0.307 nan 8.230 nan 0.000 0.435 389 V N 2.055 121.738 119.914 -0.385 0.000 2.713 389 V HA 0.683 4.803 4.120 0.000 0.000 0.307 389 V C -0.322 175.642 176.094 -0.216 0.000 1.052 389 V CA -0.777 61.320 62.300 -0.340 0.000 0.967 389 V CB 1.617 33.084 31.823 -0.594 0.000 1.019 389 V HN 0.871 nan 8.190 nan 0.000 0.459 390 E N 1.082 121.216 120.200 -0.111 0.000 2.248 390 E HA 0.613 4.963 4.350 0.000 0.000 0.267 390 E C 0.135 176.766 176.600 0.053 0.000 0.877 390 E CA 0.230 56.608 56.400 -0.036 0.000 0.759 390 E CB 1.788 31.458 29.700 -0.049 0.000 1.182 390 E HN 1.695 nan 8.360 nan 0.000 0.418 391 G N 2.772 111.633 108.800 0.102 0.000 2.693 391 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 391 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 391 G C 0.435 175.521 174.900 0.309 0.000 1.354 391 G CA 0.047 45.242 45.100 0.158 0.000 0.873 391 G HN 0.478 nan 8.290 nan 0.000 0.562 392 M N -0.353 119.439 119.600 0.320 0.000 2.516 392 M HA 0.118 4.598 4.480 0.000 0.000 0.259 392 M C 1.885 178.473 176.300 0.480 0.000 1.146 392 M CA 1.248 56.852 55.300 0.506 0.000 1.122 392 M CB -1.127 31.719 32.600 0.410 0.000 1.341 392 M HN 0.653 nan 8.290 nan 0.000 0.478 393 D N 0.877 121.455 120.400 0.296 0.000 2.154 393 D HA -0.250 4.390 4.640 0.000 0.000 0.190 393 D C 1.744 178.159 176.300 0.191 0.000 1.003 393 D CA 1.542 55.665 54.000 0.205 0.000 0.849 393 D CB -0.219 40.668 40.800 0.145 0.000 0.942 393 D HN 0.324 nan 8.370 nan 0.000 0.446 394 F N 0.281 120.240 119.950 0.015 0.000 2.186 394 F HA -0.160 4.367 4.527 0.000 0.000 0.299 394 F C 2.385 178.221 175.800 0.060 0.000 1.090 394 F CA 1.577 59.536 58.000 -0.069 0.000 1.307 394 F CB -0.129 38.722 39.000 -0.249 0.000 1.019 394 F HN 0.165 nan 8.300 nan 0.000 0.489 395 H N -0.454 118.892 119.070 0.460 0.000 2.448 395 H HA 0.002 4.558 4.556 0.000 0.000 0.292 395 H C 2.334 177.858 175.328 0.328 0.000 1.035 395 H CA 1.048 57.391 56.048 0.492 0.000 1.349 395 H CB -0.550 29.583 29.762 0.617 0.000 1.425 395 H HN 0.307 nan 8.280 nan 0.000 0.539 396 R N 0.756 121.343 120.500 0.145 0.000 2.117 396 R HA -0.196 4.144 4.340 0.000 0.000 0.243 396 R C 2.068 178.262 176.300 -0.176 0.000 1.143 396 R CA 1.413 57.245 56.100 -0.446 0.000 0.968 396 R CB -0.484 29.553 30.300 -0.438 0.000 0.863 396 R HN 0.194 nan 8.270 nan 0.000 0.444 397 F N 0.351 120.167 119.950 -0.224 0.000 2.134 397 F HA -0.220 4.307 4.527 0.000 0.000 0.299 397 F C 1.481 177.085 175.800 -0.327 0.000 1.097 397 F CA 1.547 59.353 58.000 -0.324 0.000 1.264 397 F CB -0.280 38.432 39.000 -0.480 0.000 1.001 397 F HN 0.026 nan 8.300 nan 0.000 0.479 398 Y N -0.907 119.430 120.300 0.063 0.000 2.181 398 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 398 Y C 2.254 178.079 175.900 -0.126 0.000 1.146 398 Y CA 1.993 60.077 58.100 -0.028 0.000 1.164 398 Y CB -1.090 37.359 38.460 -0.018 0.000 0.982 398 Y HN 0.037 nan 8.280 nan 0.000 0.515 399 F N 0.137 120.047 119.950 -0.066 0.000 2.102 399 F HA -0.185 4.342 4.527 0.000 0.000 0.298 399 F C 2.274 177.963 175.800 -0.185 0.000 1.105 399 F CA 1.558 59.490 58.000 -0.113 0.000 1.239 399 F CB -0.433 38.482 39.000 -0.141 0.000 0.991 399 F HN 0.033 nan 8.300 nan 0.000 0.474 400 E N -0.352 119.786 120.200 -0.102 0.000 2.204 400 E HA -0.148 4.202 4.350 0.000 0.000 0.195 400 E C 0.874 177.316 176.600 -0.263 0.000 0.990 400 E CA 0.901 57.181 56.400 -0.201 0.000 0.821 400 E CB -0.094 29.431 29.700 -0.292 0.000 0.750 400 E HN 0.432 nan 8.360 nan 0.000 0.477 401 N N -0.793 117.694 118.700 -0.356 0.000 2.197 401 N HA 0.189 4.929 4.740 0.000 0.000 0.228 401 N C -0.515 174.861 175.510 -0.223 0.000 1.212 401 N CA 0.024 52.852 53.050 -0.371 0.000 0.883 401 N CB 1.594 39.668 38.487 -0.689 0.000 1.107 401 N HN -0.047 nan 8.380 nan 0.000 0.519 409 P HA 0.486 nan 4.420 nan 0.000 0.278 409 P C -0.607 176.746 177.300 0.089 0.000 1.258 409 P CA -0.493 62.643 63.100 0.060 0.000 0.811 409 P CB 1.245 32.973 31.700 0.047 0.000 1.063 410 I N 0.202 120.832 120.570 0.099 0.000 2.752 410 I HA 0.218 4.388 4.170 0.000 0.000 0.295 410 I C -1.089 175.125 176.117 0.162 0.000 1.219 410 I CA -0.629 60.747 61.300 0.127 0.000 1.030 410 I CB 2.550 40.601 38.000 0.086 0.000 1.259 410 I HN 0.535 nan 8.210 nan 0.000 0.423 411 H N 2.817 121.920 119.070 0.055 0.000 2.771 411 H HA 0.571 5.128 4.556 0.000 0.000 0.361 411 H C -1.292 174.065 175.328 0.049 0.000 1.108 411 H CA -0.038 56.033 56.048 0.040 0.000 1.201 411 H CB 2.018 31.797 29.762 0.028 0.000 1.681 411 H HN 0.469 nan 8.280 nan 0.000 0.534 412 T N 5.725 120.028 114.554 -0.418 0.000 2.855 412 T HA 0.514 4.864 4.350 0.000 0.000 0.281 412 T C -0.213 174.284 174.700 -0.339 0.000 1.007 412 T CA -0.592 61.363 62.100 -0.242 0.000 1.009 412 T CB 0.625 69.414 68.868 -0.132 0.000 0.983 412 T HN 0.416 nan 8.240 nan 0.000 0.455 413 I N 2.791 123.303 120.570 -0.096 0.000 2.447 413 I HA 0.416 4.586 4.170 0.000 0.000 0.287 413 I C -0.488 175.634 176.117 0.007 0.000 1.023 413 I CA -0.766 60.511 61.300 -0.038 0.000 1.083 413 I CB 1.826 39.861 38.000 0.059 0.000 1.245 413 I HN 0.486 nan 8.210 nan 0.000 0.434 414 I N 6.858 127.404 120.570 -0.040 0.000 2.308 414 I HA 0.155 4.325 4.170 0.000 0.000 0.293 414 I C -0.539 175.594 176.117 0.027 0.000 1.078 414 I CA -0.298 60.977 61.300 -0.043 0.000 1.292 414 I CB 0.694 38.528 38.000 -0.277 0.000 1.423 414 I HN 0.308 nan 8.210 nan 0.000 0.493 415 L N 7.782 129.079 121.223 0.123 0.000 2.295 415 L HA 0.378 4.718 4.340 0.000 0.000 0.285 415 L C 0.565 177.516 176.870 0.134 0.000 1.035 415 L CA -0.066 54.836 54.840 0.102 0.000 0.806 415 L CB 0.730 42.850 42.059 0.101 0.000 1.214 415 L HN 0.620 nan 8.230 nan 0.000 0.426 416 N N 2.241 120.997 118.700 0.094 0.000 2.740 416 N HA -0.131 4.609 4.740 0.000 0.000 0.248 416 N C -2.443 173.181 175.510 0.191 0.000 1.062 416 N CA 0.574 53.696 53.050 0.121 0.000 0.704 416 N CB -0.810 37.770 38.487 0.155 0.000 0.968 416 N HN 0.407 nan 8.380 nan 0.000 0.547 417 P HA 0.104 nan 4.420 nan 0.000 0.268 417 P C -0.695 176.632 177.300 0.045 0.000 1.204 417 P CA 0.619 63.809 63.100 0.150 0.000 0.768 417 P CB 0.386 32.093 31.700 0.010 0.000 0.842 418 H N 0.408 119.499 119.070 0.034 0.000 2.505 418 H HA 0.457 5.013 4.556 0.000 0.000 0.338 418 H C -0.391 174.892 175.328 -0.076 0.000 1.057 418 H CA -0.730 55.285 56.048 -0.054 0.000 1.202 418 H CB 1.454 31.174 29.762 -0.069 0.000 1.466 418 H HN 0.034 nan 8.280 nan 0.000 0.499 419 V N 4.571 124.436 119.914 -0.082 0.000 2.448 419 V HA 0.219 4.339 4.120 0.000 0.000 0.295 419 V C -0.229 175.769 176.094 -0.161 0.000 1.025 419 V CA -0.804 61.456 62.300 -0.067 0.000 0.859 419 V CB 1.203 32.972 31.823 -0.091 0.000 0.988 419 V HN 0.811 nan 8.190 nan 0.000 0.431 420 H N 5.038 124.153 119.070 0.074 0.000 2.459 420 H HA 0.494 5.051 4.556 0.000 0.000 0.332 420 H C -0.679 174.684 175.328 0.059 0.000 1.094 420 H CA -0.475 55.614 56.048 0.068 0.000 1.224 420 H CB 2.053 31.864 29.762 0.082 0.000 1.449 420 H HN 0.431 nan 8.280 nan 0.000 0.484 421 L N 3.538 124.858 121.223 0.160 0.000 2.265 421 L HA 0.212 4.552 4.340 0.000 0.000 0.288 421 L C 0.153 177.115 176.870 0.154 0.000 1.058 421 L CA -0.679 54.241 54.840 0.134 0.000 0.809 421 L CB 1.092 43.208 42.059 0.094 0.000 1.179 421 L HN 0.320 nan 8.230 nan 0.000 0.429 422 V N 3.132 123.146 119.914 0.168 0.000 2.326 422 V HA 0.586 4.706 4.120 0.000 0.000 0.254 422 V C 0.600 176.781 176.094 0.145 0.000 1.022 422 V CA -0.204 62.183 62.300 0.144 0.000 1.074 422 V CB 0.050 31.957 31.823 0.140 0.000 1.305 422 V HN 1.077 nan 8.190 nan 0.000 0.506 423 G N 2.207 111.082 108.800 0.126 0.000 2.756 423 G HA2 -0.163 3.798 3.960 0.000 0.000 0.678 423 G HA3 -0.163 3.798 3.960 0.000 0.000 0.678 423 G C 0.077 175.063 174.900 0.143 0.000 1.349 423 G CA -0.005 45.166 45.100 0.118 0.000 0.847 423 G HN 0.412 nan 8.290 nan 0.000 0.548 424 D N -0.191 120.275 120.400 0.110 0.000 2.144 424 D HA 0.010 4.650 4.640 0.000 0.000 0.200 424 D C 1.608 177.980 176.300 0.119 0.000 0.978 424 D CA 1.638 55.699 54.000 0.102 0.000 0.833 424 D CB 0.088 40.915 40.800 0.045 0.000 0.961 424 D HN 0.432 nan 8.370 nan 0.000 0.470 425 D N -0.557 119.902 120.400 0.097 0.000 2.424 425 D HA 0.343 4.983 4.640 0.000 0.000 0.220 425 D C -0.250 176.192 176.300 0.237 0.000 1.150 425 D CA 0.014 53.999 54.000 -0.024 0.000 0.831 425 D CB 0.812 41.542 40.800 -0.116 0.000 0.981 425 D HN 0.022 nan 8.370 nan 0.000 0.500 426 A N 0.391 123.486 122.820 0.458 0.000 2.488 426 A HA 0.795 5.116 4.320 0.000 0.000 0.298 426 A C -1.158 176.684 177.584 0.430 0.000 1.044 426 A CA -0.549 51.801 52.037 0.523 0.000 0.693 426 A CB 1.982 21.191 19.000 0.348 0.000 1.272 426 A HN 0.092 nan 8.150 nan 0.000 0.402 427 A N 0.192 123.232 122.820 0.366 0.000 2.594 427 A HA 0.877 5.197 4.320 0.000 0.000 0.291 427 A C -0.382 177.362 177.584 0.267 0.000 1.105 427 A CA -0.028 52.124 52.037 0.191 0.000 0.694 427 A CB 0.823 19.774 19.000 -0.082 0.000 1.291 427 A HN 2.595 nan 8.150 nan 0.000 0.410 428 C N 0.255 119.706 119.300 0.253 0.000 2.994 428 C HA 0.911 5.371 4.460 0.000 0.000 0.304 428 C C -0.785 174.381 174.990 0.293 0.000 1.273 428 C CA -0.743 58.459 59.018 0.307 0.000 1.537 428 C CB 0.533 28.430 27.740 0.261 0.000 2.001 428 C HN 1.188 nan 8.230 nan 0.000 0.471 429 I N 2.426 123.197 120.570 0.336 0.000 2.533 429 I HA 0.715 4.885 4.170 0.000 0.000 0.290 429 I C -0.390 175.951 176.117 0.372 0.000 1.056 429 I CA -0.367 61.124 61.300 0.319 0.000 1.057 429 I CB 1.856 40.042 38.000 0.310 0.000 1.240 429 I HN 1.206 nan 8.210 nan 0.000 0.423 430 A N 6.968 129.988 122.820 0.333 0.000 2.356 430 A HA 0.858 5.178 4.320 0.000 0.000 0.310 430 A C -1.666 176.097 177.584 0.298 0.000 1.075 430 A CA -0.342 51.822 52.037 0.211 0.000 0.746 430 A CB 1.046 20.123 19.000 0.128 0.000 1.221 430 A HN 0.794 nan 8.150 nan 0.000 0.443 431 Y N 0.320 120.671 120.300 0.086 0.000 2.624 431 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 431 Y C -1.032 174.901 175.900 0.055 0.000 1.155 431 Y CA -1.717 56.429 58.100 0.077 0.000 1.046 431 Y CB 0.741 39.240 38.460 0.065 0.000 1.316 431 Y HN 0.387 nan 8.280 nan 0.000 0.457 432 I N 2.858 123.525 120.570 0.161 0.000 2.371 432 I HA 0.304 4.474 4.170 0.000 0.000 0.290 432 I C 0.176 176.424 176.117 0.220 0.000 1.028 432 I CA -0.206 61.152 61.300 0.096 0.000 1.345 432 I CB 1.103 39.154 38.000 0.085 0.000 1.407 432 I HN 0.735 nan 8.210 nan 0.000 0.501 433 R N 7.187 127.783 120.500 0.159 0.000 2.204 433 R HA 0.475 4.815 4.340 0.000 0.000 0.341 433 R C -1.170 175.202 176.300 0.120 0.000 1.035 433 R CA -0.505 55.724 56.100 0.214 0.000 0.887 433 R CB 0.525 30.946 30.300 0.200 0.000 1.114 433 R HN 0.585 nan 8.270 nan 0.000 0.473 434 L N 4.017 125.306 121.223 0.110 0.000 2.292 434 L HA 0.349 4.689 4.340 0.000 0.000 0.284 434 L C -0.207 176.720 176.870 0.094 0.000 1.065 434 L CA -0.328 54.569 54.840 0.095 0.000 0.806 434 L CB 1.929 44.042 42.059 0.090 0.000 1.175 434 L HN 0.681 nan 8.230 nan 0.000 0.431 435 T N 2.825 117.452 114.554 0.122 0.000 2.812 435 T HA 0.356 4.706 4.350 0.000 0.000 0.282 435 T C -0.472 174.365 174.700 0.228 0.000 0.990 435 T CA -0.627 61.563 62.100 0.151 0.000 0.960 435 T CB 1.558 70.506 68.868 0.133 0.000 0.948 435 T HN 0.469 nan 8.240 nan 0.000 0.438 436 Q N 2.432 122.350 119.800 0.198 0.000 2.271 436 Q HA 0.639 4.979 4.340 0.000 0.000 0.258 436 Q C -1.080 175.039 176.000 0.197 0.000 0.936 436 Q CA -0.855 55.031 55.803 0.138 0.000 0.909 436 Q CB 1.550 30.354 28.738 0.111 0.000 1.253 436 Q HN 0.824 nan 8.270 nan 0.000 0.440 437 Y N -1.134 119.189 120.300 0.039 0.000 2.705 437 Y HA 0.615 5.165 4.550 0.000 0.000 0.332 437 Y C -1.479 174.434 175.900 0.021 0.000 1.221 437 Y CA -1.596 56.521 58.100 0.029 0.000 1.059 437 Y CB 1.143 39.615 38.460 0.021 0.000 1.298 437 Y HN 0.295 nan 8.280 nan 0.000 0.459 438 M N 3.159 122.863 119.600 0.174 0.000 2.238 438 M HA 0.258 4.738 4.480 0.000 0.000 0.350 438 M C -1.022 175.395 176.300 0.194 0.000 1.138 438 M CA -0.605 54.735 55.300 0.066 0.000 1.040 438 M CB 1.060 33.698 32.600 0.064 0.000 1.639 438 M HN 0.924 nan 8.290 nan 0.000 0.451 439 D N 1.435 121.887 120.400 0.086 0.000 2.432 439 D HA 0.384 5.024 4.640 0.000 0.000 0.258 439 D C 1.226 177.586 176.300 0.100 0.000 1.146 439 D CA -0.420 53.681 54.000 0.167 0.000 1.015 439 D CB 0.343 41.209 40.800 0.110 0.000 1.107 439 D HN 0.649 nan 8.370 nan 0.000 0.529 440 G N -0.661 108.196 108.800 0.095 0.000 2.469 440 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 440 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 440 G C 1.608 176.532 174.900 0.039 0.000 1.150 440 G CA 1.458 46.593 45.100 0.058 0.000 0.763 440 G HN 0.767 nan 8.290 nan 0.000 0.561 441 S N -0.030 115.691 115.700 0.035 0.000 2.595 441 S HA 0.369 4.839 4.470 0.000 0.000 0.235 441 S C 1.917 176.525 174.600 0.014 0.000 0.974 441 S CA 1.164 59.377 58.200 0.020 0.000 0.942 441 S CB -0.433 62.776 63.200 0.016 0.000 0.766 441 S HN 1.703 nan 8.310 nan 0.000 0.536 442 G N -0.633 108.177 108.800 0.018 0.000 2.175 442 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 442 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 442 G C 0.152 175.051 174.900 -0.002 0.000 0.982 442 G CA 0.359 45.465 45.100 0.011 0.000 0.641 442 G HN 0.453 nan 8.290 nan 0.000 0.527 443 M N 1.403 120.995 119.600 -0.013 0.000 2.598 443 M HA 0.434 4.914 4.480 0.000 0.000 0.317 443 M C -2.355 173.894 176.300 -0.085 0.000 1.201 443 M CA -2.053 53.223 55.300 -0.040 0.000 0.971 443 M CB 2.005 34.582 32.600 -0.037 0.000 1.657 443 M HN -0.065 nan 8.290 nan 0.000 0.470 444 P HA 0.239 nan 4.420 nan 0.000 0.281 444 P C -1.149 176.005 177.300 -0.244 0.000 1.252 444 P CA -0.306 62.695 63.100 -0.166 0.000 0.778 444 P CB 0.961 32.597 31.700 -0.106 0.000 0.895 445 K N 1.346 121.461 120.400 -0.476 0.000 2.443 445 K HA 0.723 5.043 4.320 0.000 0.000 0.251 445 K C -0.310 175.983 176.600 -0.511 0.000 0.972 445 K CA -0.630 55.353 56.287 -0.507 0.000 0.833 445 K CB 2.028 34.193 32.500 -0.558 0.000 1.317 445 K HN 0.464 nan 8.250 nan 0.000 0.441 446 T N 1.957 116.396 114.554 -0.192 0.000 2.856 446 T HA 0.688 5.038 4.350 0.000 0.000 0.283 446 T C -0.120 174.654 174.700 0.123 0.000 1.008 446 T CA -0.816 61.280 62.100 -0.007 0.000 0.997 446 T CB 0.787 69.665 68.868 0.015 0.000 0.992 446 T HN 0.696 nan 8.240 nan 0.000 0.454 447 M N 1.469 121.202 119.600 0.221 0.000 2.719 447 M HA 0.767 5.248 4.480 0.000 0.000 0.291 447 M C -1.364 175.007 176.300 0.118 0.000 1.264 447 M CA -1.118 54.289 55.300 0.179 0.000 0.811 447 M CB 2.222 34.956 32.600 0.223 0.000 1.756 447 M HN 0.616 nan 8.290 nan 0.000 0.464 448 Q N 0.303 120.152 119.800 0.082 0.000 2.456 448 Q HA 0.864 5.204 4.340 0.000 0.000 0.284 448 Q C -1.819 174.206 176.000 0.042 0.000 1.061 448 Q CA -0.863 54.977 55.803 0.062 0.000 0.799 448 Q CB 2.568 31.339 28.738 0.054 0.000 1.445 448 Q HN 0.825 nan 8.270 nan 0.000 0.411 449 S N 0.336 116.054 115.700 0.030 0.000 2.536 449 S HA 0.304 4.774 4.470 0.000 0.000 0.271 449 S C -1.447 173.135 174.600 -0.030 0.000 1.134 449 S CA -0.908 57.297 58.200 0.008 0.000 0.897 449 S CB 1.714 64.922 63.200 0.012 0.000 1.094 449 S HN 0.618 nan 8.310 nan 0.000 0.473 450 E N 1.338 121.509 120.200 -0.049 0.000 2.313 450 E HA 0.427 4.777 4.350 0.000 0.000 0.276 450 E C -0.499 176.005 176.600 -0.161 0.000 1.031 450 E CA -0.309 56.027 56.400 -0.107 0.000 0.857 450 E CB 1.046 30.692 29.700 -0.091 0.000 1.040 450 E HN 0.519 nan 8.360 nan 0.000 0.408 451 E N 1.596 121.594 120.200 -0.338 0.000 2.304 451 E HA 0.250 4.600 4.350 0.000 0.000 0.277 451 E C -1.601 174.740 176.600 -0.431 0.000 0.898 451 E CA -0.451 55.707 56.400 -0.404 0.000 0.764 451 E CB 1.777 31.101 29.700 -0.627 0.000 1.216 451 E HN 0.313 nan 8.360 nan 0.000 0.419 452 T N 3.806 118.299 114.554 -0.100 0.000 2.829 452 T HA 0.572 4.922 4.350 0.000 0.000 0.280 452 T C -0.679 174.115 174.700 0.156 0.000 0.999 452 T CA -0.699 61.429 62.100 0.047 0.000 0.983 452 T CB 1.046 69.972 68.868 0.096 0.000 0.968 452 T HN 0.315 nan 8.240 nan 0.000 0.446 453 R N 1.614 122.242 120.500 0.213 0.000 2.628 453 R HA 0.679 5.019 4.340 0.000 0.000 0.288 453 R C -1.461 174.902 176.300 0.105 0.000 0.980 453 R CA -0.805 55.369 56.100 0.122 0.000 0.891 453 R CB 2.355 32.725 30.300 0.116 0.000 1.188 453 R HN 0.354 nan 8.270 nan 0.000 0.450 454 V N 2.617 122.527 119.914 -0.006 0.000 2.459 454 V HA 0.451 4.572 4.120 0.000 0.000 0.295 454 V C -0.949 175.107 176.094 -0.064 0.000 1.029 454 V CA -0.710 61.640 62.300 0.084 0.000 0.874 454 V CB 1.388 33.306 31.823 0.160 0.000 0.985 454 V HN 0.658 nan 8.190 nan 0.000 0.438 455 W N 2.795 124.210 121.300 0.192 0.000 2.736 455 W HA 0.676 5.336 4.660 0.000 0.000 0.335 455 W C -0.354 176.461 176.519 0.492 0.000 1.059 455 W CA -0.444 57.061 57.345 0.267 0.000 1.226 455 W CB 1.521 31.023 29.460 0.069 0.000 1.416 455 W HN 0.644 nan 8.180 nan 0.000 0.505 456 H N 1.909 121.387 119.070 0.681 0.000 2.667 456 H HA 0.456 5.012 4.556 0.000 0.000 0.353 456 H C -0.977 174.521 175.328 0.284 0.000 1.072 456 H CA -1.047 55.268 56.048 0.445 0.000 1.214 456 H CB 1.361 31.254 29.762 0.219 0.000 1.600 456 H HN 0.382 nan 8.280 nan 0.000 0.527 457 R N 3.324 123.424 120.500 -0.667 0.000 2.196 457 R HA 0.586 4.926 4.340 0.000 0.000 0.340 457 R C -0.691 175.139 176.300 -0.783 0.000 1.043 457 R CA -0.408 55.143 56.100 -0.916 0.000 0.883 457 R CB 0.195 29.628 30.300 -1.444 0.000 1.078 457 R HN 0.812 nan 8.270 nan 0.000 0.462 458 R N 2.631 122.862 120.500 -0.448 0.000 2.562 458 R HA 0.152 4.492 4.340 0.000 0.000 0.298 458 R C 0.053 176.240 176.300 -0.188 0.000 0.961 458 R CA -0.402 55.546 56.100 -0.255 0.000 0.881 458 R CB 0.521 30.780 30.300 -0.069 0.000 1.159 458 R HN 0.795 nan 8.270 nan 0.000 0.450 459 D N 0.889 121.200 120.400 -0.149 0.000 2.706 459 D HA -0.206 4.435 4.640 0.000 0.000 0.230 459 D C 1.307 177.523 176.300 -0.140 0.000 1.184 459 D CA 2.906 56.836 54.000 -0.117 0.000 0.628 459 D CB -1.165 39.593 40.800 -0.071 0.000 1.019 459 D HN 1.789 nan 8.370 nan 0.000 0.415 460 G N -1.791 106.883 108.800 -0.209 0.000 2.267 460 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 460 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 460 G C 0.481 175.229 174.900 -0.253 0.000 0.998 460 G CA 1.192 46.158 45.100 -0.224 0.000 0.620 460 G HN 1.110 nan 8.290 nan 0.000 0.529 461 K N -0.120 120.155 120.400 -0.208 0.000 2.240 461 K HA 0.571 4.891 4.320 0.000 0.000 0.271 461 K C -0.088 176.441 176.600 -0.118 0.000 1.018 461 K CA -0.516 55.699 56.287 -0.120 0.000 0.874 461 K CB 0.314 32.794 32.500 -0.033 0.000 1.098 461 K HN 0.471 nan 8.250 nan 0.000 0.458 462 W N 1.714 123.013 121.300 -0.001 0.000 2.223 462 W HA 0.218 4.878 4.660 0.000 0.000 0.334 462 W C 0.876 177.562 176.519 0.280 0.000 1.334 462 W CA 0.277 57.675 57.345 0.088 0.000 1.246 462 W CB 0.789 30.211 29.460 -0.063 0.000 1.184 462 W HN 0.604 nan 8.180 nan 0.000 0.563 463 Q N 1.901 122.113 119.800 0.685 0.000 2.372 463 Q HA 0.164 4.504 4.340 0.000 0.000 0.273 463 Q C -0.879 175.286 176.000 0.274 0.000 1.078 463 Q CA -1.064 55.017 55.803 0.463 0.000 0.806 463 Q CB 2.459 31.329 28.738 0.219 0.000 1.332 463 Q HN 0.501 nan 8.270 nan 0.000 0.435 464 N N 1.111 119.658 118.700 -0.255 0.000 2.411 464 N HA 0.118 4.858 4.740 0.000 0.000 0.259 464 N C 0.716 176.075 175.510 -0.252 0.000 1.103 464 N CA -0.144 52.489 53.050 -0.696 0.000 0.954 464 N CB 0.915 38.859 38.487 -0.904 0.000 1.085 464 N HN 0.457 nan 8.380 nan 0.000 0.485 465 V N 0.852 120.685 119.914 -0.135 0.000 3.431 465 V HA 0.279 4.400 4.120 0.000 0.000 0.253 465 V C 0.117 176.235 176.094 0.041 0.000 1.184 465 V CA 0.563 62.856 62.300 -0.013 0.000 1.104 465 V CB -0.578 31.267 31.823 0.036 0.000 0.799 465 V HN 0.757 nan 8.190 nan 0.000 0.462 466 H N 0.098 119.114 119.070 -0.090 0.000 3.079 466 H HA 0.614 5.170 4.556 0.000 0.000 0.356 466 H C -1.482 173.878 175.328 0.052 0.000 1.221 466 H CA -1.005 55.004 56.048 -0.065 0.000 1.185 466 H CB 2.127 31.847 29.762 -0.071 0.000 1.882 466 H HN 0.312 nan 8.280 nan 0.000 0.543 467 F N 1.467 120.901 119.950 -0.860 0.000 2.645 467 F HA 0.538 5.065 4.527 0.000 0.000 0.310 467 F C -1.889 173.617 175.800 -0.489 0.000 1.102 467 F CA -0.805 56.880 58.000 -0.525 0.000 0.952 467 F CB 1.690 40.561 39.000 -0.215 0.000 1.326 467 F HN 0.702 nan 8.300 nan 0.000 0.456 468 H N 1.860 120.946 119.070 0.026 0.000 3.108 468 H HA 0.478 5.034 4.556 0.000 0.000 0.329 468 H C -1.444 173.995 175.328 0.186 0.000 0.978 468 H CA -0.836 55.272 56.048 0.100 0.000 1.413 468 H CB 1.160 31.039 29.762 0.195 0.000 1.670 468 H HN 0.910 nan 8.280 nan 0.000 0.512 469 R N 3.495 124.277 120.500 0.470 0.000 2.514 469 R HA 0.477 4.817 4.340 0.000 0.000 0.301 469 R C -1.342 175.113 176.300 0.260 0.000 0.962 469 R CA -0.575 55.700 56.100 0.292 0.000 0.882 469 R CB 1.393 31.850 30.300 0.262 0.000 1.143 469 R HN 0.670 nan 8.270 nan 0.000 0.452 470 S N 1.664 117.444 115.700 0.134 0.000 2.541 470 S HA 0.592 5.063 4.470 0.000 0.000 0.280 470 S C -0.021 174.601 174.600 0.036 0.000 1.112 470 S CA -0.834 57.418 58.200 0.086 0.000 0.925 470 S CB 1.884 65.121 63.200 0.061 0.000 1.067 470 S HN 0.747 nan 8.310 nan 0.000 0.479 471 G N 0.000 108.819 108.800 0.031 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