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 1d01_1_C DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.586 177.584 0.004 0.000 1.274 334 A CA 0.000 52.038 52.037 0.001 0.000 0.836 334 A CB 0.000 19.001 19.000 0.001 0.000 0.831 335 M N -0.702 118.901 119.600 0.005 0.000 2.492 335 M HA 0.539 5.046 4.480 0.045 0.000 0.262 335 M C 1.976 178.281 176.300 0.009 0.000 1.090 335 M CA 2.473 57.777 55.300 0.008 0.000 1.110 335 M CB -1.985 30.620 32.600 0.008 0.000 1.407 335 M HN 2.038 nan 8.290 nan 0.000 0.470 336 A N 1.044 123.868 122.820 0.007 0.000 2.016 336 A HA 0.215 4.562 4.320 0.045 0.000 0.217 336 A C 1.934 179.521 177.584 0.006 0.000 1.162 336 A CA 1.857 53.898 52.037 0.007 0.000 0.662 336 A CB -1.455 17.547 19.000 0.004 0.000 0.812 336 A HN 0.742 nan 8.150 nan 0.000 0.450 337 D N -0.000 120.402 120.400 0.004 0.000 2.091 337 D HA -0.019 4.648 4.640 0.045 0.000 0.199 337 D C 1.953 178.257 176.300 0.007 0.000 0.980 337 D CA 1.544 55.545 54.000 0.002 0.000 0.831 337 D CB -0.527 40.273 40.800 -0.000 0.000 0.987 337 D HN 0.294 nan 8.370 nan 0.000 0.460 338 L N 0.963 122.192 121.223 0.010 0.000 2.017 338 L HA 0.042 4.409 4.340 0.045 0.000 0.208 338 L C 2.914 179.795 176.870 0.018 0.000 1.073 338 L CA 3.144 57.992 54.840 0.014 0.000 0.745 338 L CB -0.921 41.145 42.059 0.013 0.000 0.894 338 L HN 0.412 nan 8.230 nan 0.000 0.432 339 E N -0.899 119.312 120.200 0.018 0.000 2.118 339 E HA -0.277 4.100 4.350 0.045 0.000 0.195 339 E C 2.116 178.731 176.600 0.026 0.000 0.992 339 E CA 2.205 58.619 56.400 0.022 0.000 0.804 339 E CB -1.358 28.354 29.700 0.021 0.000 0.741 339 E HN 0.748 nan 8.360 nan 0.000 0.458 340 Q N -0.357 119.456 119.800 0.021 0.000 2.119 340 Q HA 0.011 4.378 4.340 0.045 0.000 0.201 340 Q C 2.623 178.638 176.000 0.025 0.000 0.972 340 Q CA 2.958 58.774 55.803 0.021 0.000 0.847 340 Q CB -1.206 27.537 28.738 0.009 0.000 0.903 340 Q HN 0.884 nan 8.270 nan 0.000 0.433 341 K N 0.143 120.558 120.400 0.024 0.000 2.057 341 K HA 0.066 4.413 4.320 0.045 0.000 0.207 341 K C 2.464 179.090 176.600 0.044 0.000 1.049 341 K CA 1.396 57.702 56.287 0.032 0.000 0.931 341 K CB -1.190 31.327 32.500 0.027 0.000 0.714 341 K HN 0.471 nan 8.250 nan 0.000 0.440 342 V N 1.399 121.337 119.914 0.041 0.000 2.287 342 V HA -0.245 3.902 4.120 0.045 0.000 0.248 342 V C 2.538 178.667 176.094 0.058 0.000 1.053 342 V CA 1.559 63.887 62.300 0.047 0.000 1.027 342 V CB -0.453 31.394 31.823 0.040 0.000 0.646 342 V HN 0.481 nan 8.190 nan 0.000 0.447 343 L N 0.246 121.503 121.223 0.056 0.000 2.042 343 L HA -0.216 4.151 4.340 0.045 0.000 0.210 343 L C 3.004 179.923 176.870 0.081 0.000 1.076 343 L CA 2.780 57.661 54.840 0.068 0.000 0.749 343 L CB -1.696 40.401 42.059 0.063 0.000 0.893 343 L HN 0.615 nan 8.230 nan 0.000 0.432 344 E N -0.196 120.046 120.200 0.069 0.000 2.051 344 E HA -0.256 4.121 4.350 0.045 0.000 0.192 344 E C 2.046 178.711 176.600 0.107 0.000 0.991 344 E CA 1.855 58.300 56.400 0.075 0.000 0.799 344 E CB -0.648 29.084 29.700 0.052 0.000 0.748 344 E HN 0.530 nan 8.360 nan 0.000 0.449 345 M N -0.334 119.328 119.600 0.103 0.000 2.117 345 M HA -0.097 4.410 4.480 0.045 0.000 0.262 345 M C 2.504 178.884 176.300 0.132 0.000 1.065 345 M CA 1.990 57.364 55.300 0.123 0.000 1.114 345 M CB -0.131 32.526 32.600 0.095 0.000 1.361 345 M HN 0.498 nan 8.290 nan 0.000 0.408 346 E N 0.425 120.693 120.200 0.112 0.000 2.204 346 E HA -0.169 4.208 4.350 0.045 0.000 0.195 346 E C 1.732 178.414 176.600 0.136 0.000 0.990 346 E CA 1.277 57.743 56.400 0.110 0.000 0.821 346 E CB 0.110 29.864 29.700 0.090 0.000 0.750 346 E HN 0.504 nan 8.360 nan 0.000 0.477 347 A N 0.705 123.623 122.820 0.163 0.000 2.095 347 A HA 0.076 4.423 4.320 0.045 0.000 0.212 347 A C 1.153 178.923 177.584 0.310 0.000 1.162 347 A CA 0.372 52.549 52.037 0.232 0.000 0.753 347 A CB -0.086 19.075 19.000 0.268 0.000 0.840 347 A HN 0.305 nan 8.150 nan 0.000 0.468 348 S N 0.836 116.670 115.700 0.222 0.000 2.563 348 S HA 0.374 4.871 4.470 0.045 0.000 0.284 348 S C 0.227 174.907 174.600 0.134 0.000 1.331 348 S CA 0.423 58.721 58.200 0.163 0.000 1.047 348 S CB 0.225 63.495 63.200 0.116 0.000 0.859 348 S HN 0.875 nan 8.310 nan 0.000 0.514 349 T N -0.528 114.062 114.554 0.060 0.000 2.906 349 T HA 0.590 4.967 4.350 0.045 0.000 0.295 349 T C -1.006 173.631 174.700 -0.105 0.000 1.061 349 T CA -0.783 61.384 62.100 0.112 0.000 1.000 349 T CB 0.974 69.994 68.868 0.253 0.000 1.103 349 T HN 0.610 nan 8.240 nan 0.000 0.486 350 Y N 0.696 121.133 120.300 0.228 0.000 2.698 350 Y HA 0.294 4.871 4.550 0.046 0.000 0.261 350 Y C 0.544 176.550 175.900 0.175 0.000 1.104 350 Y CA -0.936 57.280 58.100 0.194 0.000 1.145 350 Y CB 0.482 38.958 38.460 0.027 0.000 1.191 350 Y HN 0.824 nan 8.280 nan 0.000 0.564 351 D N -2.213 118.358 120.400 0.285 0.000 2.620 351 D HA 0.236 4.903 4.640 0.045 0.000 0.260 351 D C 1.540 177.976 176.300 0.226 0.000 1.367 351 D CA 0.209 54.342 54.000 0.222 0.000 0.805 351 D CB 0.193 41.092 40.800 0.165 0.000 1.096 351 D HN 0.247 nan 8.370 nan 0.000 0.488 352 G N -0.296 108.693 108.800 0.314 0.000 2.184 352 G HA2 -0.244 3.743 3.960 0.045 0.000 0.264 352 G HA3 -0.244 3.743 3.960 0.045 0.000 0.264 352 G C 0.025 175.096 174.900 0.286 0.000 0.975 352 G CA 0.494 45.810 45.100 0.360 0.000 0.642 352 G HN 0.458 nan 8.290 nan 0.000 0.536 353 V N 0.325 120.348 119.914 0.183 0.000 2.495 353 V HA 0.800 4.947 4.120 0.045 0.000 0.298 353 V C -0.536 175.550 176.094 -0.013 0.000 1.031 353 V CA -0.784 61.550 62.300 0.057 0.000 0.871 353 V CB 1.754 33.607 31.823 0.051 0.000 0.988 353 V HN 0.410 nan 8.190 nan 0.000 0.432 354 F N 5.442 125.154 119.950 -0.395 0.000 2.574 354 F HA 0.698 5.258 4.527 0.055 0.000 0.313 354 F C -0.887 174.781 175.800 -0.220 0.000 1.130 354 F CA -0.792 56.917 58.000 -0.484 0.000 0.936 354 F CB 1.546 39.758 39.000 -1.312 0.000 1.219 354 F HN 0.340 nan 8.300 nan 0.000 0.445 355 I N 5.179 125.349 120.570 -0.668 0.000 2.382 355 I HA 0.172 4.369 4.170 0.045 0.000 0.286 355 I C -1.619 174.196 176.117 -0.504 0.000 1.002 355 I CA -0.645 60.438 61.300 -0.361 0.000 1.135 355 I CB 1.339 39.254 38.000 -0.142 0.000 1.288 355 I HN 0.601 nan 8.210 nan 0.000 0.448 356 W N 8.751 129.794 121.300 -0.428 0.000 2.278 356 W HA 0.361 5.054 4.660 0.055 0.000 0.317 356 W C -0.359 176.068 176.519 -0.154 0.000 1.030 356 W CA -1.493 55.681 57.345 -0.284 0.000 1.334 356 W CB 0.854 30.316 29.460 0.003 0.000 1.215 356 W HN 0.325 nan 8.180 nan 0.000 0.405 357 K N 6.997 127.358 120.400 -0.066 0.000 2.276 357 K HA 0.365 4.712 4.320 0.045 0.000 0.285 357 K C -0.653 175.664 176.600 -0.471 0.000 1.062 357 K CA -0.312 55.677 56.287 -0.496 0.000 0.918 357 K CB 0.380 32.612 32.500 -0.447 0.000 1.055 357 K HN 0.540 nan 8.250 nan 0.000 0.477 358 I N 3.892 124.095 120.570 -0.611 0.000 2.330 358 I HA 0.111 4.308 4.170 0.045 0.000 0.286 358 I C -0.084 175.875 176.117 -0.264 0.000 1.025 358 I CA -0.418 60.610 61.300 -0.454 0.000 1.197 358 I CB 1.653 39.321 38.000 -0.552 0.000 1.358 358 I HN 0.589 nan 8.210 nan 0.000 0.467 359 S N 3.478 119.083 115.700 -0.158 0.000 2.681 359 S HA 0.197 4.694 4.470 0.045 0.000 0.270 359 S C 0.162 174.756 174.600 -0.010 0.000 1.209 359 S CA -0.420 57.732 58.200 -0.081 0.000 0.988 359 S CB 0.638 63.803 63.200 -0.059 0.000 1.006 359 S HN 0.717 nan 8.310 nan 0.000 0.558 360 D N -0.150 120.258 120.400 0.014 0.000 2.751 360 D HA -0.175 4.492 4.640 0.045 0.000 0.233 360 D C 0.184 176.500 176.300 0.026 0.000 1.149 360 D CA 0.360 54.370 54.000 0.017 0.000 0.682 360 D CB -1.287 39.511 40.800 -0.003 0.000 1.068 360 D HN 0.462 nan 8.370 nan 0.000 0.429 361 F N -0.135 119.767 119.950 -0.080 0.000 2.091 361 F HA -0.106 4.458 4.527 0.061 0.000 0.299 361 F C 0.126 175.897 175.800 -0.050 0.000 1.103 361 F CA 2.217 60.168 58.000 -0.081 0.000 1.228 361 F CB -1.373 37.576 39.000 -0.085 0.000 0.984 361 F HN 0.214 nan 8.300 nan 0.000 0.477 362 P HA -0.235 nan 4.420 nan 0.000 0.215 362 P C 1.933 179.092 177.300 -0.236 0.000 1.157 362 P CA 2.597 65.556 63.100 -0.235 0.000 0.868 362 P CB -0.483 31.189 31.700 -0.047 0.000 0.788 363 R N -0.403 120.011 120.500 -0.144 0.000 2.070 363 R HA -0.152 4.215 4.340 0.045 0.000 0.233 363 R C 2.519 178.733 176.300 -0.142 0.000 1.137 363 R CA 2.151 58.185 56.100 -0.111 0.000 0.945 363 R CB -0.557 29.706 30.300 -0.061 0.000 0.845 363 R HN 0.229 nan 8.270 nan 0.000 0.430 364 K N -0.128 120.172 120.400 -0.166 0.000 2.097 364 K HA -0.139 4.208 4.320 0.045 0.000 0.206 364 K C 2.317 178.782 176.600 -0.225 0.000 1.049 364 K CA 0.964 57.156 56.287 -0.158 0.000 0.933 364 K CB -0.175 32.248 32.500 -0.128 0.000 0.717 364 K HN 0.063 nan 8.250 nan 0.000 0.442 365 R N 1.367 121.619 120.500 -0.413 0.000 2.081 365 R HA -0.157 4.210 4.340 0.045 0.000 0.235 365 R C 2.230 178.395 176.300 -0.225 0.000 1.131 365 R CA 1.656 57.493 56.100 -0.439 0.000 0.960 365 R CB -0.219 29.609 30.300 -0.787 0.000 0.856 365 R HN 0.163 nan 8.270 nan 0.000 0.436 366 Q N 1.114 120.799 119.800 -0.192 0.000 2.119 366 Q HA -0.115 4.252 4.340 0.045 0.000 0.201 366 Q C 1.545 177.499 176.000 -0.076 0.000 0.972 366 Q CA 1.835 57.571 55.803 -0.110 0.000 0.847 366 Q CB -0.065 28.618 28.738 -0.092 0.000 0.903 366 Q HN 0.448 nan 8.270 nan 0.000 0.433 367 E N -0.689 119.464 120.200 -0.080 0.000 2.268 367 E HA -0.118 4.259 4.350 0.045 0.000 0.195 367 E C 1.635 178.212 176.600 -0.039 0.000 0.995 367 E CA 0.769 57.138 56.400 -0.051 0.000 0.836 367 E CB -0.076 29.595 29.700 -0.049 0.000 0.763 367 E HN 0.454 nan 8.360 nan 0.000 0.491 368 A N 0.833 123.624 122.820 -0.049 0.000 1.878 368 A HA -0.048 4.299 4.320 0.045 0.000 0.213 368 A C 2.472 180.057 177.584 0.001 0.000 1.192 368 A CA 0.513 52.539 52.037 -0.017 0.000 0.619 368 A CB -0.476 18.515 19.000 -0.015 0.000 0.837 368 A HN 0.092 nan 8.150 nan 0.000 0.446 369 V N 0.306 120.211 119.914 -0.016 0.000 2.332 369 V HA -0.278 3.869 4.120 0.045 0.000 0.248 369 V C 2.972 179.066 176.094 -0.000 0.000 1.055 369 V CA 2.014 64.312 62.300 -0.004 0.000 1.038 369 V CB -1.167 30.644 31.823 -0.020 0.000 0.651 369 V HN 0.587 nan 8.190 nan 0.000 0.450 370 A N -0.768 122.046 122.820 -0.010 0.000 2.067 370 A HA 0.243 4.590 4.320 0.045 0.000 0.219 370 A C 2.130 179.715 177.584 0.003 0.000 1.158 370 A CA 1.441 53.474 52.037 -0.006 0.000 0.661 370 A CB -0.606 18.386 19.000 -0.013 0.000 0.801 370 A HN 1.316 nan 8.150 nan 0.000 0.452 371 G N -1.481 107.324 108.800 0.008 0.000 2.157 371 G HA2 -0.300 3.687 3.960 0.045 0.000 0.248 371 G HA3 -0.300 3.687 3.960 0.045 0.000 0.248 371 G C 0.957 175.863 174.900 0.011 0.000 0.979 371 G CA 0.780 45.890 45.100 0.017 0.000 0.650 371 G HN 0.540 nan 8.290 nan 0.000 0.529 372 R N -0.323 120.178 120.500 0.001 0.000 2.075 372 R HA 0.371 4.738 4.340 0.045 0.000 0.226 372 R C 1.172 177.471 176.300 -0.003 0.000 1.114 372 R CA 1.375 57.474 56.100 -0.001 0.000 0.972 372 R CB 0.149 30.445 30.300 -0.007 0.000 0.869 372 R HN 0.494 nan 8.270 nan 0.000 0.437 373 I N 0.733 121.297 120.570 -0.011 0.000 2.714 373 I HA 0.197 4.394 4.170 0.045 0.000 0.276 373 I C -2.144 173.948 176.117 -0.041 0.000 1.196 373 I CA -1.770 59.516 61.300 -0.022 0.000 1.068 373 I CB 2.228 40.216 38.000 -0.021 0.000 1.291 373 I HN -0.121 nan 8.210 nan 0.000 0.530 374 P HA -0.091 nan 4.420 nan 0.000 0.215 374 P C 0.385 177.547 177.300 -0.230 0.000 1.153 374 P CA 0.973 64.060 63.100 -0.021 0.000 0.853 374 P CB 0.410 32.155 31.700 0.076 0.000 0.788 375 A N -1.342 121.226 122.820 -0.419 0.000 2.479 375 A HA 0.740 5.087 4.320 0.045 0.000 0.296 375 A C -1.042 176.356 177.584 -0.309 0.000 1.121 375 A CA -0.644 50.991 52.037 -0.670 0.000 0.743 375 A CB 1.104 19.267 19.000 -1.394 0.000 1.323 375 A HN -0.096 nan 8.150 nan 0.000 0.415 376 I N 0.132 120.569 120.570 -0.222 0.000 2.582 376 I HA 0.427 4.624 4.170 0.045 0.000 0.292 376 I C -1.446 174.710 176.117 0.065 0.000 1.066 376 I CA -0.249 61.076 61.300 0.043 0.000 1.053 376 I CB 2.117 40.236 38.000 0.199 0.000 1.241 376 I HN 0.562 nan 8.210 nan 0.000 0.421 377 F N 2.844 122.857 119.950 0.105 0.000 2.422 377 F HA 0.430 4.984 4.527 0.045 0.000 0.333 377 F C 0.900 176.581 175.800 -0.198 0.000 1.095 377 F CA -0.308 57.665 58.000 -0.045 0.000 1.038 377 F CB 1.926 40.865 39.000 -0.101 0.000 1.156 377 F HN 0.454 nan 8.300 nan 0.000 0.483 378 S N 2.339 117.725 115.700 -0.524 0.000 2.693 378 S HA 0.677 5.174 4.470 0.045 0.000 0.276 378 S C -2.743 171.591 174.600 -0.444 0.000 1.192 378 S CA -1.448 56.111 58.200 -1.068 0.000 0.994 378 S CB 1.346 63.389 63.200 -1.928 0.000 1.012 378 S HN 0.256 nan 8.310 nan 0.000 0.550 379 P HA 0.372 nan 4.420 nan 0.000 0.273 379 P C -0.872 176.223 177.300 -0.343 0.000 1.250 379 P CA -0.331 62.678 63.100 -0.152 0.000 0.793 379 P CB 0.232 31.970 31.700 0.064 0.000 1.011 380 A N 1.176 123.820 122.820 -0.294 0.000 2.302 380 A HA 0.696 5.043 4.320 0.045 0.000 0.285 380 A C -0.475 176.839 177.584 -0.450 0.000 1.105 380 A CA -0.127 51.632 52.037 -0.464 0.000 0.816 380 A CB -0.357 18.372 19.000 -0.452 0.000 1.067 380 A HN 0.556 nan 8.150 nan 0.000 0.489 381 F N -1.161 118.300 119.950 -0.815 0.000 2.664 381 F HA 0.859 5.416 4.527 0.051 0.000 0.317 381 F C -1.573 173.818 175.800 -0.682 0.000 1.108 381 F CA -1.355 56.288 58.000 -0.593 0.000 0.957 381 F CB 1.111 39.799 39.000 -0.520 0.000 1.365 381 F HN 0.467 nan 8.300 nan 0.000 0.475 382 Y N -0.800 119.390 120.300 -0.185 0.000 2.605 382 Y HA 0.449 5.026 4.550 0.044 0.000 0.343 382 Y C 1.246 177.225 175.900 0.133 0.000 1.036 382 Y CA -0.658 57.380 58.100 -0.103 0.000 1.065 382 Y CB 1.892 40.305 38.460 -0.079 0.000 1.288 382 Y HN 0.771 nan 8.280 nan 0.000 0.481 383 T N -3.041 111.727 114.554 0.357 0.000 3.014 383 T HA 0.196 4.573 4.350 0.045 0.000 0.263 383 T C 0.396 175.276 174.700 0.300 0.000 1.078 383 T CA 0.904 63.212 62.100 0.347 0.000 1.135 383 T CB -0.233 68.883 68.868 0.413 0.000 0.895 383 T HN 0.604 nan 8.240 nan 0.000 0.480 384 S N -0.900 114.990 115.700 0.316 0.000 2.643 384 S HA 0.601 5.098 4.470 0.045 0.000 0.270 384 S C 0.316 175.059 174.600 0.239 0.000 1.166 384 S CA -0.954 57.391 58.200 0.241 0.000 0.815 384 S CB 2.039 65.339 63.200 0.167 0.000 1.139 384 S HN 0.020 nan 8.310 nan 0.000 0.472 385 R N 0.206 120.719 120.500 0.022 0.000 2.119 385 R HA -0.058 4.309 4.340 0.045 0.000 0.246 385 R C 0.216 176.192 176.300 -0.540 0.000 1.146 385 R CA 2.111 57.957 56.100 -0.423 0.000 0.962 385 R CB -0.786 29.127 30.300 -0.645 0.000 0.863 385 R HN 0.783 nan 8.270 nan 0.000 0.442 386 Y N -1.242 119.066 120.300 0.014 0.000 2.699 386 Y HA 0.443 5.021 4.550 0.047 0.000 0.282 386 Y C 0.837 176.766 175.900 0.048 0.000 1.058 386 Y CA -0.357 57.749 58.100 0.011 0.000 1.194 386 Y CB 0.725 39.169 38.460 -0.026 0.000 1.193 386 Y HN 0.117 nan 8.280 nan 0.000 0.562 387 G N -0.817 108.117 108.800 0.223 0.000 2.574 387 G HA2 0.227 4.214 3.960 0.045 0.000 0.248 387 G HA3 0.227 4.214 3.960 0.045 0.000 0.248 387 G C -0.965 174.047 174.900 0.187 0.000 1.422 387 G CA -0.535 44.657 45.100 0.155 0.000 1.051 387 G HN 0.157 nan 8.290 nan 0.000 0.560 388 Y N -0.154 120.273 120.300 0.211 0.000 2.480 388 Y HA 0.273 4.850 4.550 0.045 0.000 0.338 388 Y C 0.984 176.892 175.900 0.014 0.000 1.220 388 Y CA 0.418 58.614 58.100 0.160 0.000 1.430 388 Y CB 0.752 39.333 38.460 0.203 0.000 1.311 388 Y HN 0.232 nan 8.280 nan 0.000 0.575 389 K N 3.752 124.170 120.400 0.031 0.000 2.206 389 K HA 0.652 5.000 4.320 0.045 0.000 0.264 389 K C -1.318 174.947 176.600 -0.558 0.000 0.967 389 K CA -0.400 55.602 56.287 -0.475 0.000 0.844 389 K CB 0.600 32.917 32.500 -0.305 0.000 1.099 389 K HN 0.760 nan 8.250 nan 0.000 0.441 390 M N 2.852 121.898 119.600 -0.924 0.000 2.618 390 M HA 0.456 4.963 4.480 0.045 0.000 0.281 390 M C -1.043 174.637 176.300 -1.034 0.000 1.267 390 M CA -0.934 53.753 55.300 -1.022 0.000 0.845 390 M CB 2.067 33.948 32.600 -1.197 0.000 1.732 390 M HN 0.892 nan 8.290 nan 0.000 0.461 391 C N -0.396 118.459 119.300 -0.741 0.000 3.332 391 C HA 0.878 5.365 4.460 0.045 0.000 0.329 391 C C -1.626 173.227 174.990 -0.229 0.000 1.434 391 C CA -1.043 57.719 59.018 -0.426 0.000 1.314 391 C CB 0.879 28.419 27.740 -0.332 0.000 1.664 391 C HN 0.959 nan 8.230 nan 0.000 0.457 392 L N 1.081 122.220 121.223 -0.139 0.000 2.303 392 L HA 0.763 5.130 4.340 0.045 0.000 0.266 392 L C -0.069 176.778 176.870 -0.039 0.000 1.011 392 L CA -0.652 54.194 54.840 0.009 0.000 0.818 392 L CB 1.533 43.681 42.059 0.148 0.000 1.326 392 L HN 0.859 nan 8.230 nan 0.000 0.435 393 R N 1.645 122.199 120.500 0.089 0.000 2.538 393 R HA 0.654 5.021 4.340 0.045 0.000 0.292 393 R C -1.766 174.682 176.300 0.248 0.000 1.008 393 R CA -0.473 55.603 56.100 -0.040 0.000 0.896 393 R CB 2.211 32.348 30.300 -0.271 0.000 1.187 393 R HN 0.671 nan 8.270 nan 0.000 0.440 394 I N 3.297 124.002 120.570 0.225 0.000 2.689 394 I HA 0.425 4.622 4.170 0.045 0.000 0.299 394 I C -1.614 174.566 176.117 0.105 0.000 1.059 394 I CA -1.014 60.441 61.300 0.258 0.000 1.055 394 I CB 1.756 39.884 38.000 0.214 0.000 1.243 394 I HN 0.678 nan 8.210 nan 0.000 0.425 395 Y N 6.939 127.313 120.300 0.124 0.000 2.464 395 Y HA 0.347 4.923 4.550 0.044 0.000 0.326 395 Y C 0.742 176.692 175.900 0.084 0.000 0.969 395 Y CA -0.660 57.500 58.100 0.100 0.000 1.270 395 Y CB 1.417 39.960 38.460 0.139 0.000 1.103 395 Y HN 0.477 nan 8.280 nan 0.000 0.491 396 L N 1.454 122.766 121.223 0.148 0.000 2.191 396 L HA -0.199 4.168 4.340 0.045 0.000 0.212 396 L C 1.329 178.271 176.870 0.121 0.000 1.103 396 L CA 1.411 56.322 54.840 0.119 0.000 0.769 396 L CB -0.027 42.041 42.059 0.016 0.000 0.908 396 L HN 0.559 nan 8.230 nan 0.000 0.438 397 N N -0.115 118.665 118.700 0.133 0.000 2.275 397 N HA 0.235 5.003 4.740 0.045 0.000 0.236 397 N C 0.123 175.721 175.510 0.146 0.000 1.154 397 N CA 0.594 53.713 53.050 0.115 0.000 0.866 397 N CB 0.638 39.169 38.487 0.073 0.000 1.093 397 N HN 0.256 nan 8.380 nan 0.000 0.515 398 G N 0.603 109.522 108.800 0.198 0.000 2.758 398 G HA2 -0.140 3.847 3.960 0.045 0.000 0.686 398 G HA3 -0.140 3.847 3.960 0.045 0.000 0.686 398 G C -1.254 173.674 174.900 0.047 0.000 1.389 398 G CA -0.323 44.862 45.100 0.142 0.000 0.845 398 G HN 0.463 nan 8.290 nan 0.000 0.572 399 D N -0.546 119.781 120.400 -0.123 0.000 2.645 399 D HA 0.738 5.405 4.640 0.045 0.000 0.228 399 D C 1.160 177.373 176.300 -0.145 0.000 1.148 399 D CA 1.524 55.330 54.000 -0.323 0.000 0.860 399 D CB 1.342 41.569 40.800 -0.954 0.000 1.548 399 D HN 1.951 nan 8.370 nan 0.000 0.460 400 G N 1.405 110.126 108.800 -0.131 0.000 2.672 400 G HA2 -0.410 3.578 3.960 0.045 0.000 0.324 400 G HA3 -0.410 3.578 3.960 0.045 0.000 0.324 400 G C 1.276 176.141 174.900 -0.059 0.000 1.286 400 G CA 1.706 46.760 45.100 -0.078 0.000 1.004 400 G HN 1.138 nan 8.290 nan 0.000 0.548 401 T N -1.228 113.292 114.554 -0.057 0.000 2.996 401 T HA 0.245 4.622 4.350 0.045 0.000 0.271 401 T C 2.034 176.660 174.700 -0.124 0.000 1.126 401 T CA 1.754 63.809 62.100 -0.075 0.000 1.103 401 T CB -0.212 68.611 68.868 -0.075 0.000 0.870 401 T HN 1.729 nan 8.240 nan 0.000 0.528 402 G N 0.217 108.948 108.800 -0.115 0.000 3.192 402 G HA2 0.409 4.396 3.960 0.045 0.000 0.239 402 G HA3 0.409 4.396 3.960 0.045 0.000 0.239 402 G C 0.738 175.630 174.900 -0.014 0.000 1.084 402 G CA -0.264 44.752 45.100 -0.140 0.000 0.784 402 G HN 0.853 nan 8.290 nan 0.000 0.540 403 R N 0.713 121.204 120.500 -0.016 0.000 2.501 403 R HA 0.424 4.791 4.340 0.045 0.000 0.319 403 R C 1.622 177.948 176.300 0.043 0.000 0.913 403 R CA 0.851 56.962 56.100 0.018 0.000 1.104 403 R CB -1.313 28.988 30.300 0.001 0.000 0.901 403 R HN 1.573 nan 8.270 nan 0.000 0.407 404 G N 0.921 109.762 108.800 0.068 0.000 2.267 404 G HA2 -0.348 3.640 3.960 0.045 0.000 0.257 404 G HA3 -0.348 3.640 3.960 0.045 0.000 0.257 404 G C 1.258 176.211 174.900 0.089 0.000 0.998 404 G CA 1.500 46.640 45.100 0.067 0.000 0.620 404 G HN 1.885 nan 8.290 nan 0.000 0.529 405 T N -3.865 110.771 114.554 0.138 0.000 3.026 405 T HA 0.393 4.770 4.350 0.045 0.000 0.245 405 T C 0.835 175.723 174.700 0.314 0.000 1.004 405 T CA 0.941 63.178 62.100 0.227 0.000 1.069 405 T CB 0.345 69.403 68.868 0.317 0.000 1.005 405 T HN 0.662 nan 8.240 nan 0.000 0.472 406 H N -0.332 118.755 119.070 0.029 0.000 2.864 406 H HA 0.633 5.217 4.556 0.046 0.000 0.354 406 H C -1.477 173.891 175.328 0.066 0.000 1.208 406 H CA -1.326 54.742 56.048 0.034 0.000 1.191 406 H CB 2.223 31.999 29.762 0.022 0.000 1.889 406 H HN 0.066 nan 8.280 nan 0.000 0.574 407 L N 1.449 122.808 121.223 0.226 0.000 2.265 407 L HA 0.270 4.637 4.340 0.045 0.000 0.288 407 L C -0.559 176.444 176.870 0.222 0.000 1.058 407 L CA 0.051 55.016 54.840 0.209 0.000 0.809 407 L CB 0.907 43.086 42.059 0.199 0.000 1.179 407 L HN 0.395 nan 8.230 nan 0.000 0.429 408 S N 6.315 122.116 115.700 0.168 0.000 2.462 408 S HA 0.644 5.141 4.470 0.045 0.000 0.294 408 S C -0.653 173.891 174.600 -0.094 0.000 1.144 408 S CA -0.555 57.642 58.200 -0.006 0.000 1.088 408 S CB 1.209 64.401 63.200 -0.014 0.000 1.009 408 S HN 0.676 nan 8.310 nan 0.000 0.484 409 L N 3.849 124.803 121.223 -0.448 0.000 2.381 409 L HA 0.659 5.026 4.340 0.045 0.000 0.274 409 L C -1.871 174.625 176.870 -0.623 0.000 0.988 409 L CA -0.659 53.944 54.840 -0.395 0.000 0.824 409 L CB 0.994 42.696 42.059 -0.597 0.000 1.263 409 L HN 0.601 nan 8.230 nan 0.000 0.410 410 F N 3.235 123.243 119.950 0.097 0.000 2.579 410 F HA 0.467 5.021 4.527 0.046 0.000 0.324 410 F C -0.445 175.483 175.800 0.213 0.000 1.058 410 F CA -0.633 57.438 58.000 0.118 0.000 0.944 410 F CB 1.832 40.871 39.000 0.064 0.000 1.245 410 F HN 0.226 nan 8.300 nan 0.000 0.477 411 F N 1.799 121.932 119.950 0.307 0.000 2.450 411 F HA 0.782 5.335 4.527 0.043 0.000 0.332 411 F C -1.140 174.746 175.800 0.142 0.000 1.093 411 F CA -1.069 57.095 58.000 0.273 0.000 1.003 411 F CB 1.216 40.531 39.000 0.526 0.000 1.151 411 F HN 0.124 nan 8.300 nan 0.000 0.474 412 V N 6.289 125.791 119.914 -0.687 0.000 2.577 412 V HA 0.364 4.511 4.120 0.045 0.000 0.303 412 V C -0.797 174.793 176.094 -0.840 0.000 1.042 412 V CA -0.976 60.990 62.300 -0.556 0.000 0.872 412 V CB 1.547 33.220 31.823 -0.250 0.000 0.998 412 V HN 0.601 nan 8.190 nan 0.000 0.423 413 V N 6.393 125.950 119.914 -0.594 0.000 2.461 413 V HA 0.446 4.593 4.120 0.045 0.000 0.275 413 V C 0.234 176.150 176.094 -0.296 0.000 1.047 413 V CA -0.013 62.004 62.300 -0.471 0.000 0.955 413 V CB 1.238 32.928 31.823 -0.222 0.000 0.988 413 V HN 0.815 nan 8.190 nan 0.000 0.471 414 M N 3.734 123.171 119.600 -0.272 0.000 2.705 414 M HA 0.482 4.989 4.480 0.045 0.000 0.311 414 M C -0.047 176.199 176.300 -0.091 0.000 1.214 414 M CA -0.773 54.406 55.300 -0.203 0.000 0.920 414 M CB 1.640 34.080 32.600 -0.267 0.000 1.687 414 M HN 0.430 nan 8.290 nan 0.000 0.481 415 K N 1.114 121.461 120.400 -0.089 0.000 2.402 415 K HA 0.290 4.637 4.320 0.045 0.000 0.285 415 K C -0.282 176.327 176.600 0.016 0.000 1.054 415 K CA -0.074 56.189 56.287 -0.039 0.000 1.001 415 K CB 0.251 32.712 32.500 -0.065 0.000 0.946 415 K HN 0.824 nan 8.250 nan 0.000 0.473 416 G N 3.954 112.817 108.800 0.106 0.000 2.410 416 G HA2 0.262 4.249 3.960 0.045 0.000 0.330 416 G HA3 0.262 4.249 3.960 0.045 0.000 0.330 416 G C -1.626 173.365 174.900 0.152 0.000 1.142 416 G CA -1.405 43.792 45.100 0.161 0.000 0.902 416 G HN 0.549 nan 8.290 nan 0.000 0.491 417 P HA -0.067 nan 4.420 nan 0.000 0.225 417 P C 0.430 177.801 177.300 0.119 0.000 1.148 417 P CA 0.789 63.962 63.100 0.122 0.000 0.779 417 P CB 0.482 32.259 31.700 0.127 0.000 0.780 418 N N -0.273 118.517 118.700 0.151 0.000 2.234 418 N HA 0.013 4.780 4.740 0.045 0.000 0.227 418 N C 0.581 176.174 175.510 0.138 0.000 1.151 418 N CA -0.130 52.992 53.050 0.120 0.000 0.865 418 N CB 0.074 38.639 38.487 0.130 0.000 1.066 418 N HN -0.030 nan 8.380 nan 0.000 0.515 419 D N 1.936 122.462 120.400 0.209 0.000 2.172 419 D HA -0.156 4.511 4.640 0.045 0.000 0.196 419 D C 1.857 178.391 176.300 0.390 0.000 0.999 419 D CA 1.006 55.240 54.000 0.389 0.000 0.856 419 D CB -0.022 40.981 40.800 0.339 0.000 0.934 419 D HN 0.295 nan 8.370 nan 0.000 0.453 420 A N 0.060 123.003 122.820 0.205 0.000 2.024 420 A HA -0.116 4.231 4.320 0.045 0.000 0.220 420 A C 2.152 179.820 177.584 0.140 0.000 1.164 420 A CA 0.899 53.032 52.037 0.160 0.000 0.643 420 A CB -0.506 18.542 19.000 0.080 0.000 0.806 420 A HN 0.295 nan 8.150 nan 0.000 0.451 421 L N -0.914 120.365 121.223 0.094 0.000 2.567 421 L HA 0.159 4.526 4.340 0.045 0.000 0.225 421 L C -0.223 176.631 176.870 -0.027 0.000 1.119 421 L CA -0.443 54.413 54.840 0.026 0.000 0.871 421 L CB -0.166 41.886 42.059 -0.013 0.000 1.036 421 L HN 0.183 nan 8.230 nan 0.000 0.459 422 L N 0.184 121.377 121.223 -0.050 0.000 2.387 422 L HA 0.494 4.861 4.340 0.045 0.000 0.266 422 L C 0.815 177.475 176.870 -0.351 0.000 1.059 422 L CA -0.130 54.513 54.840 -0.330 0.000 0.801 422 L CB 0.514 42.112 42.059 -0.769 0.000 1.223 422 L HN -0.019 nan 8.230 nan 0.000 0.456 423 R N 0.378 120.647 120.500 -0.385 0.000 2.357 423 R HA 0.525 4.892 4.340 0.045 0.000 0.296 423 R C -1.378 174.667 176.300 -0.425 0.000 1.052 423 R CA -0.347 55.618 56.100 -0.225 0.000 0.988 423 R CB -0.104 30.148 30.300 -0.081 0.000 1.025 423 R HN 0.629 nan 8.270 nan 0.000 0.469 424 W N 2.265 123.678 121.300 0.189 0.000 2.844 424 W HA 0.573 5.260 4.660 0.044 0.000 0.340 424 W C -1.561 175.045 176.519 0.146 0.000 1.093 424 W CA -1.804 55.667 57.345 0.211 0.000 1.212 424 W CB 1.672 31.246 29.460 0.189 0.000 1.422 424 W HN 0.658 nan 8.180 nan 0.000 0.515 425 P HA 0.162 nan 4.420 nan 0.000 0.274 425 P C -0.991 176.523 177.300 0.356 0.000 1.246 425 P CA -0.365 63.055 63.100 0.533 0.000 0.795 425 P CB 0.874 32.819 31.700 0.409 0.000 1.006 426 F N 1.841 121.985 119.950 0.323 0.000 2.543 426 F HA 0.130 4.684 4.527 0.045 0.000 0.375 426 F C 0.732 176.454 175.800 -0.130 0.000 1.075 426 F CA 0.204 58.144 58.000 -0.100 0.000 1.225 426 F CB 0.113 39.150 39.000 0.062 0.000 1.099 426 F HN 0.303 nan 8.300 nan 0.000 0.561 427 N N 3.481 121.708 118.700 -0.788 0.000 2.547 427 N HA 0.080 4.847 4.740 0.045 0.000 0.285 427 N C -1.381 173.714 175.510 -0.693 0.000 1.600 427 N CA -0.311 52.386 53.050 -0.588 0.000 0.872 427 N CB 0.142 38.450 38.487 -0.297 0.000 1.412 427 N HN 0.488 nan 8.380 nan 0.000 0.489 428 Q N 0.612 119.724 119.800 -1.147 0.000 2.259 428 Q HA 0.164 4.531 4.340 0.045 0.000 0.249 428 Q C -0.217 175.499 176.000 -0.473 0.000 0.914 428 Q CA -0.192 55.178 55.803 -0.722 0.000 0.904 428 Q CB 1.592 29.889 28.738 -0.735 0.000 1.213 428 Q HN 0.235 nan 8.270 nan 0.000 0.428 429 K N 1.079 121.272 120.400 -0.345 0.000 2.401 429 K HA 0.244 4.591 4.320 0.045 0.000 0.278 429 K C -0.887 175.459 176.600 -0.424 0.000 1.018 429 K CA -0.132 55.950 56.287 -0.342 0.000 0.981 429 K CB 0.543 32.907 32.500 -0.228 0.000 0.933 429 K HN 0.313 nan 8.250 nan 0.000 0.477 430 V N 3.370 122.860 119.914 -0.707 0.000 2.540 430 V HA 0.272 4.419 4.120 0.045 0.000 0.302 430 V C -0.564 175.180 176.094 -0.583 0.000 1.035 430 V CA -0.822 61.011 62.300 -0.778 0.000 0.873 430 V CB 2.056 33.045 31.823 -1.391 0.000 0.992 430 V HN 0.857 nan 8.190 nan 0.000 0.428 431 T N 6.276 120.666 114.554 -0.274 0.000 2.779 431 T HA 0.685 5.062 4.350 0.045 0.000 0.280 431 T C -0.514 174.179 174.700 -0.012 0.000 0.987 431 T CA -0.311 61.727 62.100 -0.102 0.000 0.966 431 T CB 0.927 69.769 68.868 -0.043 0.000 0.933 431 T HN 0.353 nan 8.240 nan 0.000 0.442 432 L N 4.008 125.279 121.223 0.080 0.000 2.346 432 L HA 0.693 5.060 4.340 0.045 0.000 0.276 432 L C -0.363 176.671 176.870 0.273 0.000 1.006 432 L CA -0.760 54.137 54.840 0.094 0.000 0.817 432 L CB 1.638 43.661 42.059 -0.060 0.000 1.272 432 L HN 0.454 nan 8.230 nan 0.000 0.421 433 M N 4.111 123.858 119.600 0.245 0.000 2.501 433 M HA 0.453 4.960 4.480 0.045 0.000 0.293 433 M C -1.473 175.033 176.300 0.344 0.000 1.192 433 M CA -0.713 54.797 55.300 0.350 0.000 0.886 433 M CB 3.138 35.814 32.600 0.126 0.000 1.710 433 M HN 0.294 nan 8.290 nan 0.000 0.457 434 L N 3.715 125.164 121.223 0.376 0.000 2.316 434 L HA 0.580 4.947 4.340 0.045 0.000 0.280 434 L C -1.468 175.572 176.870 0.283 0.000 1.006 434 L CA -0.271 54.738 54.840 0.282 0.000 0.836 434 L CB 0.931 43.103 42.059 0.187 0.000 1.221 434 L HN 0.642 nan 8.230 nan 0.000 0.418 435 L N 3.850 125.211 121.223 0.230 0.000 2.367 435 L HA 0.276 4.643 4.340 0.045 0.000 0.275 435 L C -0.014 177.121 176.870 0.440 0.000 1.129 435 L CA -0.412 54.557 54.840 0.214 0.000 0.839 435 L CB 0.681 42.721 42.059 -0.031 0.000 1.133 435 L HN 0.615 nan 8.230 nan 0.000 0.453 436 D N 2.804 123.569 120.400 0.608 0.000 2.325 436 D HA 0.041 4.708 4.640 0.045 0.000 0.251 436 D C 0.501 176.797 176.300 -0.006 0.000 1.196 436 D CA -0.000 53.978 54.000 -0.037 0.000 0.866 436 D CB 1.099 41.721 40.800 -0.295 0.000 1.101 436 D HN 0.450 nan 8.370 nan 0.000 0.476 437 Q N 2.783 122.535 119.800 -0.080 0.000 2.466 437 Q HA -0.018 4.350 4.340 0.045 0.000 0.210 437 Q C 0.408 176.355 176.000 -0.090 0.000 0.961 437 Q CA 0.152 55.922 55.803 -0.055 0.000 0.953 437 Q CB 0.065 28.796 28.738 -0.013 0.000 1.011 437 Q HN 0.405 nan 8.270 nan 0.000 0.516 438 N N 0.830 119.448 118.700 -0.137 0.000 2.184 438 N HA -0.016 4.751 4.740 0.045 0.000 0.206 438 N C -0.500 174.928 175.510 -0.137 0.000 1.151 438 N CA -0.089 52.882 53.050 -0.133 0.000 0.878 438 N CB 0.249 38.637 38.487 -0.164 0.000 1.014 438 N HN 0.174 nan 8.380 nan 0.000 0.512 439 N N -0.883 117.733 118.700 -0.141 0.000 2.669 439 N HA -0.323 4.444 4.740 0.045 0.000 0.266 439 N C 0.432 175.796 175.510 -0.244 0.000 1.024 439 N CA 0.695 53.644 53.050 -0.169 0.000 0.766 439 N CB -0.414 38.039 38.487 -0.057 0.000 0.898 439 N HN 0.463 nan 8.380 nan 0.000 0.548 440 R N -0.499 119.803 120.500 -0.329 0.000 2.650 440 R HA 0.385 4.752 4.340 0.045 0.000 0.212 440 R C 0.716 176.859 176.300 -0.262 0.000 0.904 440 R CA 1.198 57.152 56.100 -0.243 0.000 1.021 440 R CB -0.003 30.197 30.300 -0.167 0.000 1.519 440 R HN 0.604 nan 8.270 nan 0.000 0.639 441 E N 2.123 122.138 120.200 -0.310 0.000 2.768 441 E HA 0.489 4.866 4.350 0.045 0.000 0.290 441 E C -1.270 175.307 176.600 -0.039 0.000 1.100 441 E CA -0.756 55.546 56.400 -0.163 0.000 0.768 441 E CB -0.247 29.418 29.700 -0.059 0.000 1.501 441 E HN 0.534 nan 8.360 nan 0.000 0.384 442 H N -0.107 119.024 119.070 0.102 0.000 2.615 442 H HA 0.430 5.006 4.556 0.035 0.000 0.363 442 H C 0.425 175.828 175.328 0.125 0.000 1.148 442 H CA -0.707 55.448 56.048 0.178 0.000 1.401 442 H CB 1.754 31.583 29.762 0.111 0.000 1.461 442 H HN 0.339 nan 8.280 nan 0.000 0.588 443 V N 4.545 124.585 119.914 0.210 0.000 2.461 443 V HA 0.185 4.332 4.120 0.045 0.000 0.275 443 V C 0.617 176.693 176.094 -0.030 0.000 1.047 443 V CA -0.154 62.086 62.300 -0.100 0.000 0.955 443 V CB 0.642 32.201 31.823 -0.439 0.000 0.988 443 V HN 0.548 nan 8.190 nan 0.000 0.471 444 I N 3.961 124.505 120.570 -0.043 0.000 2.686 444 I HA 0.696 4.893 4.170 0.045 0.000 0.295 444 I C -1.580 174.593 176.117 0.093 0.000 1.114 444 I CA -0.225 61.133 61.300 0.097 0.000 1.038 444 I CB 2.326 40.394 38.000 0.113 0.000 1.238 444 I HN 0.651 nan 8.210 nan 0.000 0.420 445 D N 4.781 125.335 120.400 0.256 0.000 2.596 445 D HA 0.871 5.538 4.640 0.045 0.000 0.262 445 D C -1.732 174.693 176.300 0.209 0.000 1.210 445 D CA -0.193 53.948 54.000 0.236 0.000 0.873 445 D CB 2.626 43.639 40.800 0.355 0.000 1.408 445 D HN 0.831 nan 8.370 nan 0.000 0.441 446 A N 0.361 123.280 122.820 0.165 0.000 2.606 446 A HA 0.768 5.115 4.320 0.045 0.000 0.293 446 A C -1.760 175.914 177.584 0.151 0.000 1.082 446 A CA -0.731 51.345 52.037 0.065 0.000 0.685 446 A CB 1.018 20.011 19.000 -0.011 0.000 1.284 446 A HN 0.597 nan 8.150 nan 0.000 0.408 447 F N -0.788 119.163 119.950 0.003 0.000 2.631 447 F HA 0.899 5.453 4.527 0.044 0.000 0.308 447 F C -0.825 174.944 175.800 -0.052 0.000 1.097 447 F CA -1.080 56.920 58.000 0.000 0.000 0.952 447 F CB 1.529 40.556 39.000 0.045 0.000 1.307 447 F HN 0.587 nan 8.300 nan 0.000 0.450 448 R N 2.728 123.350 120.500 0.203 0.000 2.265 448 R HA 0.639 5.006 4.340 0.045 0.000 0.328 448 R C -3.073 173.289 176.300 0.103 0.000 0.969 448 R CA -2.330 53.793 56.100 0.037 0.000 0.832 448 R CB 0.842 31.140 30.300 -0.003 0.000 1.139 448 R HN 0.481 nan 8.270 nan 0.000 0.457 449 P HA 0.005 nan 4.420 nan 0.000 0.266 449 P C -1.078 176.046 177.300 -0.294 0.000 1.195 449 P CA 0.046 62.833 63.100 -0.522 0.000 0.768 449 P CB 0.530 31.526 31.700 -1.173 0.000 0.838 450 D N 2.444 122.796 120.400 -0.079 0.000 2.313 450 D HA 0.032 4.699 4.640 0.045 0.000 0.239 450 D C 1.086 177.467 176.300 0.134 0.000 1.142 450 D CA -0.250 53.796 54.000 0.077 0.000 0.847 450 D CB 1.197 42.096 40.800 0.166 0.000 1.082 450 D HN -0.034 nan 8.370 nan 0.000 0.480 451 V N 3.565 123.523 119.914 0.072 0.000 2.828 451 V HA -0.226 3.922 4.120 0.045 0.000 0.260 451 V C 2.303 178.495 176.094 0.163 0.000 1.101 451 V CA 2.336 64.707 62.300 0.117 0.000 1.123 451 V CB -0.812 31.053 31.823 0.069 0.000 0.704 451 V HN 0.749 nan 8.190 nan 0.000 0.493 452 T N -4.131 110.513 114.554 0.151 0.000 3.060 452 T HA 0.090 4.467 4.350 0.045 0.000 0.249 452 T C 0.961 175.754 174.700 0.155 0.000 1.079 452 T CA 0.571 62.750 62.100 0.133 0.000 1.013 452 T CB 0.162 69.086 68.868 0.093 0.000 0.975 452 T HN 0.314 nan 8.240 nan 0.000 0.518 453 S N 0.900 116.744 115.700 0.241 0.000 2.545 453 S HA 0.348 4.845 4.470 0.045 0.000 0.275 453 S C 1.500 176.190 174.600 0.150 0.000 1.299 453 S CA -0.185 58.145 58.200 0.217 0.000 1.048 453 S CB 1.110 64.509 63.200 0.332 0.000 0.938 453 S HN 0.371 nan 8.310 nan 0.000 0.496 454 S N 3.620 119.341 115.700 0.035 0.000 2.419 454 S HA -0.088 4.409 4.470 0.045 0.000 0.235 454 S C 1.896 176.429 174.600 -0.111 0.000 1.019 454 S CA 1.814 60.002 58.200 -0.020 0.000 0.982 454 S CB -0.501 62.672 63.200 -0.044 0.000 0.789 454 S HN 0.771 nan 8.310 nan 0.000 0.490 455 S N 0.291 115.829 115.700 -0.270 0.000 2.440 455 S HA 0.015 4.512 4.470 0.045 0.000 0.238 455 S C 0.706 174.876 174.600 -0.717 0.000 1.010 455 S CA 1.065 58.905 58.200 -0.600 0.000 0.972 455 S CB -0.335 62.286 63.200 -0.964 0.000 0.774 455 S HN 0.720 nan 8.310 nan 0.000 0.501 456 F N 0.640 120.696 119.950 0.177 0.000 2.683 456 F HA 0.339 4.892 4.527 0.044 0.000 0.306 456 F C 0.849 176.865 175.800 0.360 0.000 1.102 456 F CA -0.633 57.550 58.000 0.305 0.000 1.244 456 F CB 0.194 39.420 39.000 0.376 0.000 1.029 456 F HN -0.054 nan 8.300 nan 0.000 0.545 457 Q N 1.064 121.024 119.800 0.266 0.000 2.318 457 Q HA 0.195 4.562 4.340 0.045 0.000 0.222 457 Q C 0.363 176.288 176.000 -0.125 0.000 1.003 457 Q CA -0.610 55.296 55.803 0.171 0.000 0.936 457 Q CB 0.708 29.476 28.738 0.050 0.000 1.204 457 Q HN 0.271 nan 8.270 nan 0.000 0.524 458 R N 1.511 121.701 120.500 -0.517 0.000 2.484 458 R HA 0.087 4.454 4.340 0.045 0.000 0.293 458 R C -2.107 173.801 176.300 -0.654 0.000 1.023 458 R CA -1.045 54.260 56.100 -1.326 0.000 1.037 458 R CB -0.143 29.337 30.300 -1.366 0.000 0.951 458 R HN 0.238 nan 8.270 nan 0.000 0.418 459 P HA -0.082 nan 4.420 nan 0.000 0.264 459 P C -0.199 176.963 177.300 -0.230 0.000 1.193 459 P CA -0.069 62.856 63.100 -0.291 0.000 0.763 459 P CB 1.025 32.599 31.700 -0.209 0.000 0.810 460 V N 2.768 122.580 119.914 -0.170 0.000 2.788 460 V HA 0.035 4.182 4.120 0.045 0.000 0.241 460 V C 0.915 176.944 176.094 -0.107 0.000 1.083 460 V CA 1.124 63.347 62.300 -0.129 0.000 1.103 460 V CB -0.529 31.229 31.823 -0.108 0.000 0.800 460 V HN 0.508 nan 8.190 nan 0.000 0.476 461 N N 0.453 119.088 118.700 -0.109 0.000 2.448 461 N HA 0.122 4.889 4.740 0.045 0.000 0.274 461 N C 0.573 176.017 175.510 -0.111 0.000 1.239 461 N CA -0.117 52.873 53.050 -0.100 0.000 0.982 461 N CB 0.766 39.196 38.487 -0.096 0.000 1.199 461 N HN 0.056 nan 8.380 nan 0.000 0.576 462 D N -0.074 120.258 120.400 -0.112 0.000 2.144 462 D HA -0.051 4.616 4.640 0.045 0.000 0.199 462 D C -0.292 175.918 176.300 -0.149 0.000 0.984 462 D CA 1.595 55.519 54.000 -0.127 0.000 0.834 462 D CB 0.322 41.038 40.800 -0.141 0.000 0.955 462 D HN 0.333 nan 8.370 nan 0.000 0.465 463 M N 0.039 119.548 119.600 -0.151 0.000 2.386 463 M HA 0.291 4.798 4.480 0.045 0.000 0.293 463 M C -0.733 175.483 176.300 -0.140 0.000 1.120 463 M CA -0.965 54.240 55.300 -0.157 0.000 0.909 463 M CB 2.242 34.749 32.600 -0.155 0.000 1.661 463 M HN -0.277 nan 8.290 nan 0.000 0.452 464 N N 1.444 120.048 118.700 -0.159 0.000 2.347 464 N HA 0.477 5.244 4.740 0.045 0.000 0.253 464 N C -0.461 174.954 175.510 -0.160 0.000 1.274 464 N CA -0.282 52.671 53.050 -0.162 0.000 0.941 464 N CB 0.638 39.011 38.487 -0.191 0.000 1.200 464 N HN 0.574 nan 8.380 nan 0.000 0.514 465 I N 1.043 121.513 120.570 -0.167 0.000 2.710 465 I HA 0.004 4.201 4.170 0.045 0.000 0.286 465 I C 1.041 177.039 176.117 -0.199 0.000 1.181 465 I CA -0.196 61.006 61.300 -0.163 0.000 1.430 465 I CB 0.204 38.110 38.000 -0.157 0.000 1.367 465 I HN 0.425 nan 8.210 nan 0.000 0.577 466 A N 5.288 128.003 122.820 -0.175 0.000 2.366 466 A HA 0.475 4.823 4.320 0.045 0.000 0.249 466 A C 0.142 177.654 177.584 -0.119 0.000 1.084 466 A CA -0.061 51.891 52.037 -0.141 0.000 0.794 466 A CB 0.716 19.624 19.000 -0.153 0.000 1.034 466 A HN 0.671 nan 8.150 nan 0.000 0.491 467 S N -0.494 115.241 115.700 0.058 0.000 2.536 467 S HA 0.772 5.269 4.470 0.045 0.000 0.271 467 S C -0.075 174.620 174.600 0.160 0.000 1.134 467 S CA 0.442 58.688 58.200 0.076 0.000 0.897 467 S CB 1.295 64.468 63.200 -0.046 0.000 1.094 467 S HN 2.294 nan 8.310 nan 0.000 0.473 468 G N 1.624 110.470 108.800 0.078 0.000 2.593 468 G HA2 0.260 4.247 3.960 0.045 0.000 0.103 468 G HA3 0.260 4.247 3.960 0.045 0.000 0.103 468 G C -1.458 173.320 174.900 -0.204 0.000 1.103 468 G CA 0.211 45.213 45.100 -0.163 0.000 1.109 468 G HN 1.046 nan 8.290 nan 0.000 0.516 469 C N 2.168 121.242 119.300 -0.376 0.000 2.362 469 C HA 0.522 5.009 4.460 0.045 0.000 0.309 469 C C -1.338 173.442 174.990 -0.349 0.000 1.110 469 C CA -0.779 58.120 59.018 -0.199 0.000 1.485 469 C CB 1.272 29.074 27.740 0.103 0.000 1.949 469 C HN 0.493 nan 8.230 nan 0.000 0.419 470 P HA -0.025 nan 4.420 nan 0.000 0.219 470 P C 0.457 177.704 177.300 -0.088 0.000 1.150 470 P CA 1.209 64.238 63.100 -0.118 0.000 0.814 470 P CB 0.191 31.892 31.700 0.002 0.000 0.787 471 L N -2.284 118.905 121.223 -0.058 0.000 3.096 471 L HA 0.277 4.644 4.340 0.045 0.000 0.247 471 L C 1.086 178.076 176.870 0.200 0.000 1.321 471 L CA -0.430 54.386 54.840 -0.041 0.000 1.044 471 L CB -0.396 41.547 42.059 -0.194 0.000 1.434 471 L HN -0.111 nan 8.230 nan 0.000 0.533 472 F N 0.879 120.843 119.950 0.023 0.000 2.095 472 F HA -0.122 4.429 4.527 0.040 0.000 0.298 472 F C 0.916 176.735 175.800 0.032 0.000 1.104 472 F CA 0.578 58.586 58.000 0.013 0.000 1.232 472 F CB 0.257 39.234 39.000 -0.038 0.000 0.987 472 F HN 0.315 nan 8.300 nan 0.000 0.475 473 C N 1.027 120.331 119.300 0.006 0.000 2.752 473 C HA 0.448 4.935 4.460 0.045 0.000 0.360 473 C C -2.758 172.110 174.990 -0.204 0.000 1.081 473 C CA -1.748 57.147 59.018 -0.204 0.000 1.272 473 C CB 0.890 28.455 27.740 -0.291 0.000 1.754 473 C HN 0.052 nan 8.230 nan 0.000 0.483 474 P HA 0.063 nan 4.420 nan 0.000 0.264 474 P C 0.819 177.972 177.300 -0.245 0.000 1.193 474 P CA 0.277 63.031 63.100 -0.577 0.000 0.763 474 P CB 0.736 32.160 31.700 -0.461 0.000 0.810 475 V N 2.802 122.629 119.914 -0.144 0.000 2.453 475 V HA -0.296 3.851 4.120 0.045 0.000 0.252 475 V C 2.247 178.327 176.094 -0.024 0.000 1.068 475 V CA 2.697 64.982 62.300 -0.025 0.000 1.070 475 V CB -1.334 30.502 31.823 0.021 0.000 0.664 475 V HN 0.704 nan 8.190 nan 0.000 0.461 476 S N 0.082 115.746 115.700 -0.059 0.000 2.348 476 S HA -0.295 4.202 4.470 0.045 0.000 0.221 476 S C 1.918 176.505 174.600 -0.022 0.000 1.033 476 S CA 1.708 59.889 58.200 -0.031 0.000 1.010 476 S CB -0.417 62.757 63.200 -0.044 0.000 0.891 476 S HN 0.622 nan 8.310 nan 0.000 0.442 477 K N 1.387 121.747 120.400 -0.066 0.000 1.975 477 K HA -0.229 4.118 4.320 0.045 0.000 0.230 477 K C 1.611 178.219 176.600 0.013 0.000 1.044 477 K CA 1.966 58.226 56.287 -0.046 0.000 1.022 477 K CB -0.588 31.824 32.500 -0.146 0.000 0.739 477 K HN 0.648 nan 8.250 nan 0.000 0.446 478 M N -0.726 118.806 119.600 -0.113 0.000 1.832 478 M HA 0.228 4.736 4.480 0.045 0.000 0.138 478 M C 1.328 177.672 176.300 0.074 0.000 1.015 478 M CA 1.589 56.881 55.300 -0.013 0.000 1.028 478 M CB -0.900 31.541 32.600 -0.265 0.000 0.833 478 M HN 0.602 nan 8.290 nan 0.000 0.523 479 E N -0.541 119.720 120.200 0.101 0.000 4.115 479 E HA -0.322 4.055 4.350 0.045 0.000 0.209 479 E C 1.619 178.335 176.600 0.194 0.000 1.290 479 E CA 3.183 59.737 56.400 0.257 0.000 2.168 479 E CB -2.643 27.227 29.700 0.283 0.000 1.888 479 E HN 1.782 nan 8.360 nan 0.000 0.272 480 A N 1.438 124.332 122.820 0.123 0.000 2.004 480 A HA 0.473 4.820 4.320 0.045 0.000 0.212 480 A C 1.724 179.355 177.584 0.078 0.000 1.442 480 A CA 2.731 54.819 52.037 0.086 0.000 1.450 480 A CB -2.128 16.903 19.000 0.053 0.000 0.749 480 A HN 2.456 nan 8.150 nan 0.000 0.591 481 K N -1.425 119.031 120.400 0.093 0.000 8.028 481 K HA -0.134 4.213 4.320 0.045 0.000 0.190 481 K C 0.521 177.163 176.600 0.071 0.000 1.600 481 K CA 1.502 57.830 56.287 0.068 0.000 0.925 481 K CB -2.069 30.458 32.500 0.045 0.000 0.376 481 K HN 1.659 nan 8.250 nan 0.000 0.420 482 N N -1.854 116.872 118.700 0.045 0.000 2.615 482 N HA -0.137 4.630 4.740 0.045 0.000 0.167 482 N C 0.547 176.018 175.510 -0.064 0.000 0.858 482 N CA 1.783 54.843 53.050 0.018 0.000 0.890 482 N CB -1.271 37.301 38.487 0.142 0.000 0.837 482 N HN 1.351 nan 8.380 nan 0.000 0.671 483 S N -1.300 114.261 115.700 -0.232 0.000 2.568 483 S HA 0.266 4.763 4.470 0.045 0.000 0.232 483 S C 0.388 174.762 174.600 -0.377 0.000 0.975 483 S CA -0.281 57.741 58.200 -0.298 0.000 0.949 483 S CB -0.085 62.910 63.200 -0.342 0.000 0.829 483 S HN 0.437 nan 8.310 nan 0.000 0.479 484 Y N 0.714 120.991 120.300 -0.039 0.000 2.347 484 Y HA 0.218 4.800 4.550 0.053 0.000 0.294 484 Y C 0.924 176.752 175.900 -0.119 0.000 1.117 484 Y CA 0.067 58.136 58.100 -0.052 0.000 1.184 484 Y CB 0.178 38.598 38.460 -0.068 0.000 1.047 484 Y HN 0.022 nan 8.280 nan 0.000 0.546 485 V N 1.988 121.887 119.914 -0.025 0.000 2.394 485 V HA 0.436 4.583 4.120 0.045 0.000 0.282 485 V C -0.312 175.754 176.094 -0.047 0.000 1.031 485 V CA -0.769 61.443 62.300 -0.147 0.000 0.881 485 V CB 1.375 33.091 31.823 -0.178 0.000 0.982 485 V HN 0.134 nan 8.190 nan 0.000 0.451 486 R N 3.141 123.625 120.500 -0.027 0.000 2.548 486 R HA 0.329 4.696 4.340 0.045 0.000 0.280 486 R C -1.031 175.283 176.300 0.023 0.000 1.061 486 R CA -0.501 55.605 56.100 0.010 0.000 0.915 486 R CB 1.315 31.628 30.300 0.023 0.000 1.210 486 R HN 0.793 nan 8.270 nan 0.000 0.442 487 D N 3.135 123.551 120.400 0.026 0.000 2.708 487 D HA -0.215 4.452 4.640 0.045 0.000 0.236 487 D C -0.549 175.769 176.300 0.029 0.000 1.146 487 D CA 1.952 55.970 54.000 0.030 0.000 0.662 487 D CB -0.711 40.109 40.800 0.034 0.000 1.059 487 D HN 0.921 nan 8.370 nan 0.000 0.428 488 D N -1.737 118.690 120.400 0.045 0.000 2.689 488 D HA -0.185 4.483 4.640 0.045 0.000 0.237 488 D C -0.593 175.738 176.300 0.052 0.000 1.148 488 D CA 1.470 55.520 54.000 0.083 0.000 0.656 488 D CB -0.812 40.032 40.800 0.075 0.000 1.050 488 D HN 0.713 nan 8.370 nan 0.000 0.426 489 A N -0.239 122.555 122.820 -0.045 0.000 2.604 489 A HA 0.757 5.104 4.320 0.045 0.000 0.295 489 A C -0.421 176.978 177.584 -0.308 0.000 1.067 489 A CA -0.463 51.467 52.037 -0.180 0.000 0.683 489 A CB 1.274 20.138 19.000 -0.225 0.000 1.281 489 A HN 0.671 nan 8.150 nan 0.000 0.407 490 I N -2.559 117.740 120.570 -0.453 0.000 3.042 490 I HA 0.924 5.121 4.170 0.045 0.000 0.310 490 I C -1.643 174.195 176.117 -0.465 0.000 1.117 490 I CA -1.124 59.959 61.300 -0.361 0.000 1.003 490 I CB 2.246 39.977 38.000 -0.448 0.000 1.228 490 I HN 0.428 nan 8.210 nan 0.000 0.443 491 F N 3.861 123.739 119.950 -0.121 0.000 2.518 491 F HA 0.588 5.097 4.527 -0.030 0.000 0.323 491 F C -0.338 175.429 175.800 -0.057 0.000 1.129 491 F CA -0.687 57.254 58.000 -0.098 0.000 0.920 491 F CB 1.906 40.862 39.000 -0.073 0.000 1.160 491 F HN 0.166 nan 8.300 nan 0.000 0.440 492 I N 3.281 123.915 120.570 0.107 0.000 2.412 492 I HA 0.391 4.589 4.170 0.045 0.000 0.296 492 I C -0.382 175.831 176.117 0.161 0.000 0.987 492 I CA -0.798 60.588 61.300 0.144 0.000 1.180 492 I CB 1.820 39.931 38.000 0.185 0.000 1.340 492 I HN 0.575 nan 8.210 nan 0.000 0.455 493 K N 4.460 124.930 120.400 0.117 0.000 2.378 493 K HA 0.811 5.158 4.320 0.045 0.000 0.252 493 K C -1.418 175.227 176.600 0.075 0.000 0.931 493 K CA -0.512 55.809 56.287 0.057 0.000 0.794 493 K CB 2.378 34.870 32.500 -0.012 0.000 1.181 493 K HN 0.752 nan 8.250 nan 0.000 0.425 494 A N 4.952 127.804 122.820 0.053 0.000 2.355 494 A HA 0.693 5.040 4.320 0.045 0.000 0.317 494 A C -1.039 176.564 177.584 0.031 0.000 1.094 494 A CA -0.828 51.252 52.037 0.072 0.000 0.764 494 A CB 0.642 19.737 19.000 0.158 0.000 1.230 494 A HN 0.711 nan 8.150 nan 0.000 0.448 495 I N 2.638 123.233 120.570 0.042 0.000 2.478 495 I HA 0.328 4.525 4.170 0.045 0.000 0.287 495 I C -0.929 175.207 176.117 0.030 0.000 1.042 495 I CA -0.833 60.492 61.300 0.041 0.000 1.067 495 I CB 2.115 40.122 38.000 0.011 0.000 1.233 495 I HN 0.304 nan 8.210 nan 0.000 0.431 496 V N 4.969 124.946 119.914 0.106 0.000 2.370 496 V HA 0.172 4.319 4.120 0.045 0.000 0.279 496 V C 0.216 176.325 176.094 0.026 0.000 1.029 496 V CA -0.585 61.755 62.300 0.067 0.000 0.870 496 V CB 1.531 33.497 31.823 0.238 0.000 0.984 496 V HN 0.682 nan 8.190 nan 0.000 0.451 497 D N 4.206 124.570 120.400 -0.060 0.000 2.458 497 D HA 0.078 4.745 4.640 0.045 0.000 0.243 497 D C 0.557 176.825 176.300 -0.053 0.000 1.146 497 D CA 0.074 54.038 54.000 -0.061 0.000 0.877 497 D CB 1.300 42.036 40.800 -0.105 0.000 1.176 497 D HN 0.500 nan 8.370 nan 0.000 0.461 498 L N 3.108 124.322 121.223 -0.015 0.000 2.653 498 L HA 0.080 4.447 4.340 0.045 0.000 0.231 498 L C 0.929 177.786 176.870 -0.021 0.000 1.153 498 L CA -0.195 54.647 54.840 0.002 0.000 0.933 498 L CB -0.030 42.057 42.059 0.048 0.000 1.175 498 L HN 0.266 nan 8.230 nan 0.000 0.473 499 T N 1.145 115.670 114.554 -0.048 0.000 2.866 499 T HA 0.182 4.559 4.350 0.045 0.000 0.293 499 T C 1.286 175.953 174.700 -0.056 0.000 1.005 499 T CA 1.232 63.303 62.100 -0.049 0.000 1.162 499 T CB 0.701 69.532 68.868 -0.062 0.000 0.968 499 T HN 0.662 nan 8.240 nan 0.000 0.530 500 G N 2.559 111.338 108.800 -0.036 0.000 2.179 500 G HA2 -0.205 3.782 3.960 0.045 0.000 0.260 500 G HA3 -0.205 3.782 3.960 0.045 0.000 0.260 500 G C 0.093 174.981 174.900 -0.020 0.000 0.977 500 G CA 0.034 45.114 45.100 -0.034 0.000 0.641 500 G HN 0.633 nan 8.290 nan 0.000 0.533 501 L N 0.000 121.221 121.223 -0.003 0.000 2.949 501 L HA 0.000 4.367 4.340 0.045 0.000 0.249 501 L CA 0.000 54.855 54.840 0.024 0.000 0.813 501 L CB 0.000 42.097 42.059 0.064 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502