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 1ca4_1_D DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR 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 0.000 177.587 177.584 0.006 0.000 1.274 334 A CA 0.000 52.039 52.037 0.003 0.000 0.836 334 A CB 0.000 19.002 19.000 0.003 0.000 0.831 335 M N 0.381 119.985 119.600 0.006 0.000 2.088 335 M HA 0.184 4.664 4.480 0.000 0.000 0.256 335 M C 2.490 178.796 176.300 0.010 0.000 1.071 335 M CA 3.430 58.735 55.300 0.009 0.000 1.097 335 M CB -2.279 30.326 32.600 0.008 0.000 1.315 335 M HN 1.750 nan 8.290 nan 0.000 0.406 336 A N 0.500 123.325 122.820 0.009 0.000 1.898 336 A HA 0.091 4.412 4.320 0.000 0.000 0.216 336 A C 2.087 179.678 177.584 0.010 0.000 1.181 336 A CA 2.376 54.420 52.037 0.010 0.000 0.620 336 A CB -1.874 17.131 19.000 0.009 0.000 0.819 336 A HN 0.932 nan 8.150 nan 0.000 0.442 337 D N -0.380 120.024 120.400 0.007 0.000 2.178 337 D HA -0.027 4.613 4.640 0.000 0.000 0.201 337 D C 1.908 178.214 176.300 0.009 0.000 0.980 337 D CA 1.583 55.586 54.000 0.005 0.000 0.842 337 D CB -0.394 40.406 40.800 0.001 0.000 0.948 337 D HN 0.334 nan 8.370 nan 0.000 0.472 338 L N 0.539 121.769 121.223 0.011 0.000 2.072 338 L HA 0.116 4.456 4.340 0.000 0.000 0.205 338 L C 2.921 179.803 176.870 0.020 0.000 1.079 338 L CA 2.690 57.538 54.840 0.015 0.000 0.752 338 L CB -0.789 41.278 42.059 0.014 0.000 0.906 338 L HN 0.378 nan 8.230 nan 0.000 0.436 339 E N -0.762 119.450 120.200 0.020 0.000 2.118 339 E HA -0.274 4.076 4.350 0.000 0.000 0.195 339 E C 2.109 178.726 176.600 0.028 0.000 0.992 339 E CA 2.141 58.556 56.400 0.024 0.000 0.804 339 E CB -1.321 28.393 29.700 0.023 0.000 0.741 339 E HN 0.726 nan 8.360 nan 0.000 0.458 340 Q N -0.297 119.517 119.800 0.024 0.000 2.046 340 Q HA -0.049 4.292 4.340 0.000 0.000 0.200 340 Q C 2.675 178.691 176.000 0.027 0.000 0.975 340 Q CA 3.227 59.045 55.803 0.024 0.000 0.836 340 Q CB -1.339 27.407 28.738 0.013 0.000 0.896 340 Q HN 0.907 nan 8.270 nan 0.000 0.428 341 K N 0.114 120.529 120.400 0.024 0.000 2.097 341 K HA 0.063 4.383 4.320 0.000 0.000 0.206 341 K C 2.439 179.065 176.600 0.043 0.000 1.049 341 K CA 1.454 57.759 56.287 0.031 0.000 0.933 341 K CB -1.141 31.374 32.500 0.026 0.000 0.717 341 K HN 0.478 nan 8.250 nan 0.000 0.442 342 V N 0.713 120.652 119.914 0.041 0.000 2.343 342 V HA -0.195 3.925 4.120 0.000 0.000 0.247 342 V C 2.467 178.597 176.094 0.059 0.000 1.051 342 V CA 1.511 63.839 62.300 0.048 0.000 1.036 342 V CB -0.396 31.451 31.823 0.040 0.000 0.654 342 V HN 0.444 nan 8.190 nan 0.000 0.451 343 L N 0.575 121.832 121.223 0.057 0.000 2.201 343 L HA -0.071 4.270 4.340 0.000 0.000 0.212 343 L C 2.762 179.682 176.870 0.083 0.000 1.105 343 L CA 2.254 57.136 54.840 0.070 0.000 0.775 343 L CB -1.269 40.829 42.059 0.065 0.000 0.913 343 L HN 0.535 nan 8.230 nan 0.000 0.440 344 E N -0.691 119.552 120.200 0.072 0.000 2.046 344 E HA -0.168 4.182 4.350 0.000 0.000 0.190 344 E C 2.090 178.756 176.600 0.110 0.000 0.982 344 E CA 1.506 57.952 56.400 0.076 0.000 0.800 344 E CB -0.654 29.075 29.700 0.049 0.000 0.756 344 E HN 0.506 nan 8.360 nan 0.000 0.449 345 M N -0.105 119.559 119.600 0.107 0.000 2.117 345 M HA -0.110 4.370 4.480 0.000 0.000 0.262 345 M C 2.487 178.871 176.300 0.140 0.000 1.065 345 M CA 2.017 57.396 55.300 0.131 0.000 1.114 345 M CB -0.177 32.483 32.600 0.100 0.000 1.361 345 M HN 0.494 nan 8.290 nan 0.000 0.408 346 E N 0.497 120.766 120.200 0.116 0.000 2.153 346 E HA -0.172 4.178 4.350 0.000 0.000 0.194 346 E C 1.723 178.405 176.600 0.137 0.000 0.988 346 E CA 1.323 57.790 56.400 0.113 0.000 0.811 346 E CB 0.103 29.858 29.700 0.091 0.000 0.746 346 E HN 0.503 nan 8.360 nan 0.000 0.466 347 A N 0.745 123.663 122.820 0.163 0.000 2.169 347 A HA 0.083 4.403 4.320 0.000 0.000 0.210 347 A C 1.106 178.872 177.584 0.303 0.000 1.168 347 A CA 0.354 52.524 52.037 0.221 0.000 0.813 347 A CB -0.046 19.105 19.000 0.252 0.000 0.861 347 A HN 0.298 nan 8.150 nan 0.000 0.481 348 S N 0.895 116.735 115.700 0.235 0.000 2.560 348 S HA 0.392 4.862 4.470 0.000 0.000 0.284 348 S C 0.228 174.938 174.600 0.183 0.000 1.327 348 S CA 0.399 58.716 58.200 0.196 0.000 1.055 348 S CB 0.316 63.622 63.200 0.177 0.000 0.868 348 S HN 0.819 nan 8.310 nan 0.000 0.506 349 T N -0.309 114.310 114.554 0.109 0.000 2.906 349 T HA 0.600 4.950 4.350 0.000 0.000 0.295 349 T C -1.009 173.658 174.700 -0.056 0.000 1.061 349 T CA -0.775 61.421 62.100 0.161 0.000 1.000 349 T CB 0.989 70.014 68.868 0.261 0.000 1.103 349 T HN 0.611 nan 8.240 nan 0.000 0.486 350 Y N 0.675 121.111 120.300 0.228 0.000 2.672 350 Y HA 0.289 4.839 4.550 0.000 0.000 0.272 350 Y C 0.565 176.567 175.900 0.170 0.000 1.055 350 Y CA -0.968 57.248 58.100 0.193 0.000 1.151 350 Y CB 0.454 38.931 38.460 0.029 0.000 1.190 350 Y HN 0.821 nan 8.280 nan 0.000 0.574 351 D N -2.398 118.169 120.400 0.279 0.000 2.556 351 D HA 0.241 4.882 4.640 0.000 0.000 0.237 351 D C 1.619 178.050 176.300 0.218 0.000 1.296 351 D CA 0.341 54.471 54.000 0.216 0.000 0.807 351 D CB 0.289 41.186 40.800 0.161 0.000 1.084 351 D HN 0.253 nan 8.370 nan 0.000 0.510 352 G N -0.162 108.818 108.800 0.300 0.000 2.179 352 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 352 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 352 G C -0.031 175.025 174.900 0.260 0.000 0.977 352 G CA 0.356 45.663 45.100 0.344 0.000 0.641 352 G HN 0.417 nan 8.290 nan 0.000 0.533 353 V N 0.719 120.731 119.914 0.163 0.000 2.417 353 V HA 0.762 4.882 4.120 0.000 0.000 0.291 353 V C -0.555 175.528 176.094 -0.018 0.000 1.024 353 V CA -0.741 61.587 62.300 0.046 0.000 0.861 353 V CB 1.586 33.434 31.823 0.043 0.000 0.985 353 V HN 0.378 nan 8.190 nan 0.000 0.436 354 F N 5.907 125.611 119.950 -0.409 0.000 2.547 354 F HA 0.709 5.237 4.527 0.000 0.000 0.316 354 F C -0.712 174.947 175.800 -0.234 0.000 1.121 354 F CA -0.914 56.778 58.000 -0.515 0.000 0.911 354 F CB 1.574 39.737 39.000 -1.396 0.000 1.179 354 F HN 0.324 nan 8.300 nan 0.000 0.443 355 I N 5.176 125.322 120.570 -0.707 0.000 2.410 355 I HA 0.159 4.329 4.170 0.000 0.000 0.286 355 I C -1.629 174.162 176.117 -0.543 0.000 1.009 355 I CA -0.641 60.429 61.300 -0.383 0.000 1.111 355 I CB 1.365 39.287 38.000 -0.131 0.000 1.262 355 I HN 0.600 nan 8.210 nan 0.000 0.443 356 W N 8.735 129.756 121.300 -0.466 0.000 2.282 356 W HA 0.350 5.010 4.660 0.000 0.000 0.322 356 W C -0.261 176.153 176.519 -0.175 0.000 1.011 356 W CA -1.485 55.677 57.345 -0.306 0.000 1.392 356 W CB 0.816 30.267 29.460 -0.014 0.000 1.215 356 W HN 0.330 nan 8.180 nan 0.000 0.394 357 K N 6.882 127.239 120.400 -0.072 0.000 2.276 357 K HA 0.358 4.678 4.320 0.000 0.000 0.285 357 K C -0.661 175.669 176.600 -0.451 0.000 1.062 357 K CA -0.292 55.703 56.287 -0.487 0.000 0.918 357 K CB 0.365 32.580 32.500 -0.475 0.000 1.055 357 K HN 0.526 nan 8.250 nan 0.000 0.477 358 I N 3.898 124.128 120.570 -0.567 0.000 2.330 358 I HA 0.111 4.281 4.170 0.000 0.000 0.286 358 I C -0.122 175.848 176.117 -0.244 0.000 1.025 358 I CA -0.439 60.608 61.300 -0.423 0.000 1.197 358 I CB 1.671 39.367 38.000 -0.506 0.000 1.358 358 I HN 0.578 nan 8.210 nan 0.000 0.467 359 S N 3.949 119.554 115.700 -0.158 0.000 2.669 359 S HA 0.200 4.670 4.470 0.000 0.000 0.270 359 S C 0.043 174.630 174.600 -0.022 0.000 1.225 359 S CA -0.448 57.702 58.200 -0.083 0.000 0.991 359 S CB 0.625 63.789 63.200 -0.061 0.000 0.987 359 S HN 0.702 nan 8.310 nan 0.000 0.552 360 D N 0.117 120.523 120.400 0.009 0.000 2.697 360 D HA -0.171 4.469 4.640 0.000 0.000 0.238 360 D C 0.106 176.419 176.300 0.022 0.000 1.152 360 D CA 0.318 54.326 54.000 0.014 0.000 0.666 360 D CB -1.134 39.660 40.800 -0.009 0.000 1.037 360 D HN 0.477 nan 8.370 nan 0.000 0.423 361 F N 1.093 120.996 119.950 -0.077 0.000 2.051 361 F HA -0.139 4.388 4.527 0.000 0.000 0.296 361 F C 2.345 178.114 175.800 -0.051 0.000 1.122 361 F CA 2.267 60.219 58.000 -0.079 0.000 1.201 361 F CB -0.494 38.462 39.000 -0.072 0.000 0.978 361 F HN 0.177 nan 8.300 nan 0.000 0.472 362 A N 1.195 124.002 122.820 -0.023 0.000 1.881 362 A HA -0.317 4.003 4.320 0.000 0.000 0.219 362 A C 2.507 179.982 177.584 -0.181 0.000 1.215 362 A CA 2.296 54.268 52.037 -0.108 0.000 0.648 362 A CB -1.182 17.834 19.000 0.026 0.000 0.832 362 A HN 0.494 nan 8.150 nan 0.000 0.455 363 R N 0.020 120.453 120.500 -0.111 0.000 2.080 363 R HA -0.172 4.168 4.340 0.000 0.000 0.236 363 R C 2.112 178.327 176.300 -0.141 0.000 1.137 363 R CA 2.157 58.199 56.100 -0.098 0.000 0.943 363 R CB -0.406 29.860 30.300 -0.056 0.000 0.846 363 R HN 0.618 nan 8.270 nan 0.000 0.431 364 K N -0.217 120.077 120.400 -0.176 0.000 2.209 364 K HA -0.108 4.212 4.320 0.000 0.000 0.204 364 K C 2.257 178.697 176.600 -0.268 0.000 1.048 364 K CA 0.714 56.888 56.287 -0.189 0.000 0.940 364 K CB -0.131 32.262 32.500 -0.178 0.000 0.729 364 K HN 0.037 nan 8.250 nan 0.000 0.451 365 R N 1.111 121.352 120.500 -0.431 0.000 2.075 365 R HA -0.065 4.275 4.340 0.000 0.000 0.232 365 R C 2.019 178.179 176.300 -0.234 0.000 1.126 365 R CA 1.393 57.212 56.100 -0.469 0.000 0.963 365 R CB -0.046 29.795 30.300 -0.765 0.000 0.858 365 R HN 0.245 nan 8.270 nan 0.000 0.435 366 Q N 0.595 120.285 119.800 -0.182 0.000 2.083 366 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 366 Q C 1.846 177.799 176.000 -0.079 0.000 0.969 366 Q CA 1.283 57.024 55.803 -0.104 0.000 0.838 366 Q CB -0.072 28.619 28.738 -0.079 0.000 0.900 366 Q HN 0.496 nan 8.270 nan 0.000 0.436 367 E N 0.415 120.564 120.200 -0.086 0.000 2.267 367 E HA -0.144 4.206 4.350 0.000 0.000 0.197 367 E C 1.703 178.271 176.600 -0.052 0.000 0.998 367 E CA 0.918 57.281 56.400 -0.061 0.000 0.830 367 E CB -0.007 29.655 29.700 -0.063 0.000 0.751 367 E HN 0.293 nan 8.360 nan 0.000 0.491 368 A N 0.661 123.440 122.820 -0.068 0.000 1.903 368 A HA -0.023 4.297 4.320 0.000 0.000 0.213 368 A C 2.425 180.002 177.584 -0.011 0.000 1.185 368 A CA 0.427 52.441 52.037 -0.038 0.000 0.628 368 A CB -0.230 18.739 19.000 -0.052 0.000 0.830 368 A HN 0.097 nan 8.150 nan 0.000 0.446 369 V N 0.065 119.961 119.914 -0.029 0.000 2.427 369 V HA -0.176 3.944 4.120 0.000 0.000 0.248 369 V C 2.840 178.930 176.094 -0.007 0.000 1.051 369 V CA 1.757 64.050 62.300 -0.013 0.000 1.048 369 V CB -0.947 30.861 31.823 -0.025 0.000 0.666 369 V HN 0.557 nan 8.190 nan 0.000 0.456 370 A N -0.478 122.332 122.820 -0.015 0.000 2.239 370 A HA 0.308 4.628 4.320 0.000 0.000 0.209 370 A C 2.075 179.658 177.584 -0.002 0.000 1.171 370 A CA 1.094 53.125 52.037 -0.010 0.000 0.768 370 A CB -0.720 18.270 19.000 -0.016 0.000 0.790 370 A HN 1.185 nan 8.150 nan 0.000 0.478 371 G N -0.718 108.084 108.800 0.003 0.000 2.168 371 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 371 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 371 G C 1.046 175.950 174.900 0.006 0.000 0.977 371 G CA 0.907 46.014 45.100 0.013 0.000 0.659 371 G HN 0.606 nan 8.290 nan 0.000 0.533 372 R N -0.430 120.068 120.500 -0.004 0.000 2.075 372 R HA 0.336 4.676 4.340 0.000 0.000 0.226 372 R C 1.136 177.430 176.300 -0.011 0.000 1.114 372 R CA 1.326 57.422 56.100 -0.007 0.000 0.972 372 R CB 0.195 30.487 30.300 -0.013 0.000 0.869 372 R HN 0.490 nan 8.270 nan 0.000 0.437 373 I N 0.740 121.298 120.570 -0.021 0.000 2.719 373 I HA 0.183 4.353 4.170 0.000 0.000 0.275 373 I C -2.205 173.880 176.117 -0.052 0.000 1.228 373 I CA -1.757 59.522 61.300 -0.035 0.000 1.035 373 I CB 2.274 40.250 38.000 -0.039 0.000 1.286 373 I HN -0.153 nan 8.210 nan 0.000 0.531 374 P HA -0.070 nan 4.420 nan 0.000 0.216 374 P C 0.413 177.589 177.300 -0.207 0.000 1.153 374 P CA 0.950 64.046 63.100 -0.006 0.000 0.848 374 P CB 0.432 32.193 31.700 0.103 0.000 0.787 375 A N -1.202 121.376 122.820 -0.402 0.000 2.430 375 A HA 0.749 5.069 4.320 0.000 0.000 0.300 375 A C -1.044 176.311 177.584 -0.383 0.000 1.124 375 A CA -0.646 50.957 52.037 -0.723 0.000 0.766 375 A CB 1.065 19.275 19.000 -1.316 0.000 1.328 375 A HN -0.084 nan 8.150 nan 0.000 0.424 376 I N 0.218 120.603 120.570 -0.309 0.000 2.569 376 I HA 0.389 4.559 4.170 0.000 0.000 0.290 376 I C -1.406 174.731 176.117 0.034 0.000 1.088 376 I CA -0.186 61.092 61.300 -0.037 0.000 1.047 376 I CB 2.014 40.096 38.000 0.136 0.000 1.237 376 I HN 0.542 nan 8.210 nan 0.000 0.421 377 F N 2.996 123.009 119.950 0.105 0.000 2.379 377 F HA 0.448 4.976 4.527 0.000 0.000 0.332 377 F C 0.998 176.705 175.800 -0.156 0.000 1.096 377 F CA -0.170 57.809 58.000 -0.035 0.000 1.105 377 F CB 1.760 40.701 39.000 -0.097 0.000 1.189 377 F HN 0.471 nan 8.300 nan 0.000 0.515 378 S N 3.137 118.572 115.700 -0.441 0.000 2.687 378 S HA 0.651 5.121 4.470 0.000 0.000 0.283 378 S C -2.679 171.675 174.600 -0.410 0.000 1.170 378 S CA -1.419 56.190 58.200 -0.985 0.000 1.008 378 S CB 1.440 63.552 63.200 -1.812 0.000 1.026 378 S HN 0.364 nan 8.310 nan 0.000 0.541 379 P HA 0.294 nan 4.420 nan 0.000 0.273 379 P C -0.424 176.671 177.300 -0.341 0.000 1.250 379 P CA -0.345 62.668 63.100 -0.145 0.000 0.793 379 P CB 0.267 31.998 31.700 0.050 0.000 1.011 380 A N 0.632 123.261 122.820 -0.318 0.000 2.287 380 A HA 0.663 4.983 4.320 0.000 0.000 0.273 380 A C -0.180 177.109 177.584 -0.493 0.000 1.091 380 A CA -0.190 51.539 52.037 -0.513 0.000 0.817 380 A CB -0.341 18.350 19.000 -0.515 0.000 1.069 380 A HN 0.595 nan 8.150 nan 0.000 0.492 381 F N -2.088 117.337 119.950 -0.875 0.000 2.711 381 F HA 0.818 5.345 4.527 0.000 0.000 0.313 381 F C -1.684 173.658 175.800 -0.763 0.000 1.141 381 F CA -1.473 56.133 58.000 -0.656 0.000 0.941 381 F CB 0.946 39.620 39.000 -0.543 0.000 1.349 381 F HN 0.472 nan 8.300 nan 0.000 0.464 382 Y N -0.859 119.328 120.300 -0.189 0.000 2.605 382 Y HA 0.475 5.025 4.550 0.000 0.000 0.343 382 Y C 1.242 177.215 175.900 0.122 0.000 1.036 382 Y CA -0.701 57.328 58.100 -0.119 0.000 1.065 382 Y CB 1.800 40.178 38.460 -0.136 0.000 1.288 382 Y HN 0.783 nan 8.280 nan 0.000 0.481 383 T N -2.929 111.835 114.554 0.349 0.000 2.985 383 T HA 0.172 4.522 4.350 0.000 0.000 0.266 383 T C 0.437 175.308 174.700 0.285 0.000 1.076 383 T CA 0.995 63.297 62.100 0.337 0.000 1.135 383 T CB -0.252 68.859 68.868 0.405 0.000 0.890 383 T HN 0.627 nan 8.240 nan 0.000 0.480 384 S N -0.974 114.902 115.700 0.293 0.000 2.643 384 S HA 0.607 5.077 4.470 0.000 0.000 0.270 384 S C 0.332 175.065 174.600 0.222 0.000 1.166 384 S CA -0.948 57.387 58.200 0.225 0.000 0.815 384 S CB 2.033 65.326 63.200 0.155 0.000 1.139 384 S HN 0.020 nan 8.310 nan 0.000 0.472 385 R N 0.134 120.647 120.500 0.022 0.000 2.119 385 R HA -0.050 4.290 4.340 0.000 0.000 0.246 385 R C 0.185 176.157 176.300 -0.548 0.000 1.146 385 R CA 2.122 57.988 56.100 -0.391 0.000 0.962 385 R CB -0.809 29.115 30.300 -0.628 0.000 0.863 385 R HN 0.769 nan 8.270 nan 0.000 0.442 386 Y N -1.170 119.143 120.300 0.021 0.000 2.699 386 Y HA 0.465 5.015 4.550 0.000 0.000 0.282 386 Y C 0.835 176.750 175.900 0.026 0.000 1.058 386 Y CA -0.197 57.905 58.100 0.004 0.000 1.194 386 Y CB 0.586 39.031 38.460 -0.025 0.000 1.193 386 Y HN 0.115 nan 8.280 nan 0.000 0.562 387 G N -1.000 107.904 108.800 0.172 0.000 2.695 387 G HA2 0.237 4.197 3.960 0.000 0.000 0.213 387 G HA3 0.237 4.197 3.960 0.000 0.000 0.213 387 G C -0.997 173.979 174.900 0.127 0.000 1.406 387 G CA -0.580 44.575 45.100 0.093 0.000 1.049 387 G HN 0.128 nan 8.290 nan 0.000 0.573 388 Y N -0.011 120.408 120.300 0.198 0.000 2.480 388 Y HA 0.294 4.844 4.550 0.000 0.000 0.338 388 Y C 0.958 176.866 175.900 0.014 0.000 1.220 388 Y CA 0.249 58.434 58.100 0.143 0.000 1.430 388 Y CB 0.767 39.306 38.460 0.132 0.000 1.311 388 Y HN 0.238 nan 8.280 nan 0.000 0.575 389 K N 3.889 124.312 120.400 0.038 0.000 2.183 389 K HA 0.638 4.958 4.320 0.000 0.000 0.274 389 K C -1.216 175.030 176.600 -0.590 0.000 1.009 389 K CA -0.337 55.668 56.287 -0.471 0.000 0.888 389 K CB 0.546 32.889 32.500 -0.262 0.000 1.078 389 K HN 0.771 nan 8.250 nan 0.000 0.459 390 M N 2.846 121.861 119.600 -0.975 0.000 2.618 390 M HA 0.463 4.943 4.480 0.000 0.000 0.281 390 M C -1.092 174.552 176.300 -1.093 0.000 1.267 390 M CA -0.952 53.703 55.300 -1.076 0.000 0.845 390 M CB 2.091 33.944 32.600 -1.245 0.000 1.732 390 M HN 0.911 nan 8.290 nan 0.000 0.461 391 C N -0.400 118.427 119.300 -0.788 0.000 3.320 391 C HA 0.857 5.317 4.460 0.000 0.000 0.335 391 C C -1.786 173.067 174.990 -0.229 0.000 1.430 391 C CA -1.050 57.688 59.018 -0.467 0.000 1.271 391 C CB 0.833 28.340 27.740 -0.389 0.000 1.609 391 C HN 0.957 nan 8.230 nan 0.000 0.457 392 L N 1.206 122.344 121.223 -0.143 0.000 2.319 392 L HA 0.759 5.100 4.340 0.000 0.000 0.267 392 L C -0.068 176.815 176.870 0.023 0.000 1.011 392 L CA -0.631 54.221 54.840 0.019 0.000 0.818 392 L CB 1.617 43.746 42.059 0.116 0.000 1.316 392 L HN 0.857 nan 8.230 nan 0.000 0.432 393 R N 2.028 122.625 120.500 0.162 0.000 2.502 393 R HA 0.622 4.962 4.340 0.000 0.000 0.300 393 R C -1.688 174.771 176.300 0.265 0.000 0.984 393 R CA -0.442 55.676 56.100 0.029 0.000 0.882 393 R CB 1.944 32.129 30.300 -0.191 0.000 1.180 393 R HN 0.662 nan 8.270 nan 0.000 0.444 394 I N 3.489 124.185 120.570 0.209 0.000 2.603 394 I HA 0.421 4.591 4.170 0.000 0.000 0.300 394 I C -1.526 174.578 176.117 -0.021 0.000 1.017 394 I CA -1.054 60.374 61.300 0.214 0.000 1.098 394 I CB 1.599 39.714 38.000 0.191 0.000 1.279 394 I HN 0.681 nan 8.210 nan 0.000 0.437 395 Y N 6.863 127.245 120.300 0.136 0.000 2.464 395 Y HA 0.338 4.888 4.550 0.000 0.000 0.326 395 Y C 0.729 176.673 175.900 0.072 0.000 0.969 395 Y CA -0.651 57.508 58.100 0.098 0.000 1.270 395 Y CB 1.397 39.946 38.460 0.149 0.000 1.103 395 Y HN 0.460 nan 8.280 nan 0.000 0.491 396 L N 1.634 122.919 121.223 0.102 0.000 2.450 396 L HA -0.147 4.193 4.340 0.000 0.000 0.224 396 L C 1.034 177.953 176.870 0.081 0.000 1.149 396 L CA 1.270 56.148 54.840 0.063 0.000 0.816 396 L CB -0.059 41.952 42.059 -0.081 0.000 0.932 396 L HN 0.590 nan 8.230 nan 0.000 0.449 397 N N -0.094 118.678 118.700 0.120 0.000 2.299 397 N HA 0.264 5.004 4.740 0.000 0.000 0.246 397 N C 0.082 175.677 175.510 0.142 0.000 1.254 397 N CA 0.561 53.672 53.050 0.101 0.000 0.879 397 N CB 0.791 39.314 38.487 0.059 0.000 1.214 397 N HN 0.215 nan 8.380 nan 0.000 0.510 398 G N 0.732 109.655 108.800 0.204 0.000 2.758 398 G HA2 -0.089 3.872 3.960 0.000 0.000 0.686 398 G HA3 -0.089 3.872 3.960 0.000 0.000 0.686 398 G C -1.220 173.712 174.900 0.054 0.000 1.389 398 G CA -0.259 44.942 45.100 0.168 0.000 0.845 398 G HN 0.476 nan 8.290 nan 0.000 0.572 399 D N -0.782 119.574 120.400 -0.074 0.000 2.736 399 D HA 0.719 5.359 4.640 0.000 0.000 0.223 399 D C 0.923 177.161 176.300 -0.103 0.000 1.231 399 D CA 1.688 55.510 54.000 -0.297 0.000 0.818 399 D CB 1.255 41.474 40.800 -0.969 0.000 1.587 399 D HN 2.101 nan 8.370 nan 0.000 0.463 400 G N 1.353 110.087 108.800 -0.111 0.000 2.596 400 G HA2 -0.358 3.602 3.960 0.000 0.000 0.295 400 G HA3 -0.358 3.602 3.960 0.000 0.000 0.295 400 G C 1.206 176.096 174.900 -0.016 0.000 1.240 400 G CA 1.219 46.290 45.100 -0.049 0.000 0.985 400 G HN 1.228 nan 8.290 nan 0.000 0.555 401 T N -1.284 113.266 114.554 -0.007 0.000 3.052 401 T HA 0.266 4.616 4.350 0.000 0.000 0.270 401 T C 1.912 176.605 174.700 -0.012 0.000 1.147 401 T CA 1.697 63.790 62.100 -0.012 0.000 1.089 401 T CB -0.201 68.651 68.868 -0.027 0.000 0.875 401 T HN 1.873 nan 8.240 nan 0.000 0.541 402 G N 0.017 108.821 108.800 0.006 0.000 3.228 402 G HA2 0.443 4.403 3.960 0.000 0.000 0.245 402 G HA3 0.443 4.403 3.960 0.000 0.000 0.245 402 G C 0.639 175.612 174.900 0.122 0.000 1.051 402 G CA -0.298 44.844 45.100 0.069 0.000 0.809 402 G HN 0.849 nan 8.290 nan 0.000 0.531 403 R N 0.633 121.169 120.500 0.059 0.000 2.504 403 R HA 0.442 4.782 4.340 0.000 0.000 0.291 403 R C 1.656 177.997 176.300 0.069 0.000 0.974 403 R CA 0.690 56.820 56.100 0.051 0.000 1.077 403 R CB -1.040 29.269 30.300 0.016 0.000 0.926 403 R HN 1.555 nan 8.270 nan 0.000 0.407 404 G N 0.804 109.647 108.800 0.070 0.000 2.228 404 G HA2 -0.350 3.610 3.960 0.000 0.000 0.270 404 G HA3 -0.350 3.610 3.960 0.000 0.000 0.270 404 G C 1.085 176.013 174.900 0.048 0.000 0.976 404 G CA 1.887 47.019 45.100 0.053 0.000 0.636 404 G HN 2.021 nan 8.290 nan 0.000 0.542 405 T N -4.896 109.705 114.554 0.078 0.000 2.969 405 T HA 0.395 4.745 4.350 0.000 0.000 0.258 405 T C 0.549 175.175 174.700 -0.124 0.000 0.962 405 T CA 0.693 62.805 62.100 0.020 0.000 0.903 405 T CB 0.606 69.538 68.868 0.106 0.000 1.177 405 T HN 0.583 nan 8.240 nan 0.000 0.511 406 H N -0.143 118.951 119.070 0.041 0.000 2.946 406 H HA 0.495 5.051 4.556 0.000 0.000 0.365 406 H C -1.326 174.051 175.328 0.081 0.000 1.197 406 H CA -0.939 55.138 56.048 0.049 0.000 1.131 406 H CB 2.654 32.440 29.762 0.040 0.000 1.849 406 H HN 0.128 nan 8.280 nan 0.000 0.555 407 L N 1.446 122.806 121.223 0.229 0.000 2.305 407 L HA 0.311 4.651 4.340 0.000 0.000 0.281 407 L C -0.546 176.464 176.870 0.234 0.000 1.085 407 L CA -0.179 54.792 54.840 0.218 0.000 0.813 407 L CB 0.606 42.791 42.059 0.210 0.000 1.157 407 L HN 0.393 nan 8.230 nan 0.000 0.436 408 S N 6.385 122.209 115.700 0.207 0.000 2.437 408 S HA 0.557 5.027 4.470 0.000 0.000 0.305 408 S C -0.602 173.966 174.600 -0.053 0.000 1.109 408 S CA -0.537 57.689 58.200 0.044 0.000 1.099 408 S CB 1.447 64.729 63.200 0.137 0.000 1.004 408 S HN 0.575 nan 8.310 nan 0.000 0.475 409 L N 4.226 125.197 121.223 -0.419 0.000 2.356 409 L HA 0.645 4.985 4.340 0.000 0.000 0.277 409 L C -1.780 174.758 176.870 -0.554 0.000 0.996 409 L CA -0.594 54.028 54.840 -0.363 0.000 0.822 409 L CB 0.885 42.580 42.059 -0.606 0.000 1.256 409 L HN 0.594 nan 8.230 nan 0.000 0.413 410 F N 3.179 123.222 119.950 0.155 0.000 2.579 410 F HA 0.447 4.975 4.527 0.000 0.000 0.324 410 F C -0.354 175.609 175.800 0.271 0.000 1.058 410 F CA -0.680 57.438 58.000 0.197 0.000 0.944 410 F CB 1.776 40.864 39.000 0.145 0.000 1.245 410 F HN 0.208 nan 8.300 nan 0.000 0.477 411 F N 1.878 122.045 119.950 0.362 0.000 2.422 411 F HA 0.781 5.308 4.527 0.000 0.000 0.333 411 F C -1.071 174.806 175.800 0.128 0.000 1.095 411 F CA -1.075 57.087 58.000 0.270 0.000 1.038 411 F CB 1.169 40.449 39.000 0.466 0.000 1.156 411 F HN 0.131 nan 8.300 nan 0.000 0.483 412 V N 6.123 125.606 119.914 -0.719 0.000 2.577 412 V HA 0.377 4.497 4.120 0.000 0.000 0.303 412 V C -0.862 174.659 176.094 -0.955 0.000 1.042 412 V CA -0.981 60.945 62.300 -0.623 0.000 0.872 412 V CB 1.534 33.192 31.823 -0.274 0.000 0.998 412 V HN 0.597 nan 8.190 nan 0.000 0.423 413 V N 6.148 125.634 119.914 -0.713 0.000 2.406 413 V HA 0.464 4.584 4.120 0.000 0.000 0.272 413 V C 0.219 176.100 176.094 -0.355 0.000 1.043 413 V CA -0.082 61.877 62.300 -0.569 0.000 0.915 413 V CB 1.198 32.822 31.823 -0.330 0.000 0.988 413 V HN 0.816 nan 8.190 nan 0.000 0.466 414 M N 3.529 122.934 119.600 -0.324 0.000 2.706 414 M HA 0.485 4.966 4.480 0.000 0.000 0.304 414 M C 0.026 176.254 176.300 -0.120 0.000 1.217 414 M CA -0.771 54.381 55.300 -0.247 0.000 0.922 414 M CB 1.570 33.983 32.600 -0.312 0.000 1.637 414 M HN 0.435 nan 8.290 nan 0.000 0.492 415 K N 0.962 121.292 120.400 -0.115 0.000 2.383 415 K HA 0.314 4.634 4.320 0.000 0.000 0.286 415 K C -0.316 176.286 176.600 0.003 0.000 1.051 415 K CA -0.115 56.136 56.287 -0.060 0.000 0.974 415 K CB 0.380 32.828 32.500 -0.087 0.000 0.968 415 K HN 0.820 nan 8.250 nan 0.000 0.475 416 G N 3.867 112.727 108.800 0.100 0.000 2.410 416 G HA2 0.259 4.219 3.960 0.000 0.000 0.330 416 G HA3 0.259 4.219 3.960 0.000 0.000 0.330 416 G C -1.618 173.366 174.900 0.139 0.000 1.142 416 G CA -1.394 43.800 45.100 0.157 0.000 0.902 416 G HN 0.546 nan 8.290 nan 0.000 0.491 417 P HA -0.070 nan 4.420 nan 0.000 0.222 417 P C 0.403 177.768 177.300 0.109 0.000 1.147 417 P CA 0.826 63.992 63.100 0.109 0.000 0.790 417 P CB 0.482 32.252 31.700 0.116 0.000 0.780 418 N N -0.369 118.417 118.700 0.143 0.000 2.235 418 N HA 0.018 4.759 4.740 0.000 0.000 0.231 418 N C 0.621 176.218 175.510 0.144 0.000 1.177 418 N CA -0.162 52.960 53.050 0.121 0.000 0.874 418 N CB 0.142 38.712 38.487 0.138 0.000 1.097 418 N HN 0.022 nan 8.380 nan 0.000 0.518 419 D N 1.892 122.420 120.400 0.214 0.000 2.203 419 D HA -0.155 4.485 4.640 0.000 0.000 0.199 419 D C 1.789 178.327 176.300 0.397 0.000 0.997 419 D CA 0.846 55.092 54.000 0.410 0.000 0.863 419 D CB 0.084 41.085 40.800 0.335 0.000 0.928 419 D HN 0.288 nan 8.370 nan 0.000 0.458 420 A N 0.297 123.233 122.820 0.194 0.000 2.070 420 A HA -0.095 4.225 4.320 0.000 0.000 0.220 420 A C 2.226 179.896 177.584 0.142 0.000 1.159 420 A CA 0.759 52.884 52.037 0.148 0.000 0.656 420 A CB -0.458 18.584 19.000 0.070 0.000 0.800 420 A HN 0.262 nan 8.150 nan 0.000 0.453 421 L N -1.006 120.284 121.223 0.111 0.000 2.585 421 L HA 0.171 4.511 4.340 0.000 0.000 0.226 421 L C -0.281 176.598 176.870 0.015 0.000 1.113 421 L CA -0.419 54.450 54.840 0.048 0.000 0.876 421 L CB -0.155 41.907 42.059 0.004 0.000 1.072 421 L HN 0.179 nan 8.230 nan 0.000 0.468 422 L N 0.450 121.691 121.223 0.030 0.000 2.379 422 L HA 0.457 4.797 4.340 0.000 0.000 0.269 422 L C 0.856 177.603 176.870 -0.205 0.000 1.084 422 L CA 0.106 54.809 54.840 -0.229 0.000 0.802 422 L CB 0.590 42.261 42.059 -0.645 0.000 1.175 422 L HN 0.019 nan 8.230 nan 0.000 0.448 423 R N 1.060 121.397 120.500 -0.271 0.000 2.441 423 R HA 0.528 4.869 4.340 0.000 0.000 0.284 423 R C -1.357 174.757 176.300 -0.310 0.000 1.070 423 R CA -0.269 55.758 56.100 -0.121 0.000 1.047 423 R CB -0.097 30.181 30.300 -0.037 0.000 1.016 423 R HN 0.641 nan 8.270 nan 0.000 0.477 424 W N 1.582 122.994 121.300 0.188 0.000 3.033 424 W HA 0.575 5.235 4.660 0.000 0.000 0.336 424 W C -1.627 174.977 176.519 0.141 0.000 1.173 424 W CA -1.711 55.759 57.345 0.208 0.000 1.185 424 W CB 1.426 31.004 29.460 0.197 0.000 1.425 424 W HN 0.687 nan 8.180 nan 0.000 0.536 425 P HA 0.138 nan 4.420 nan 0.000 0.273 425 P C -0.835 176.683 177.300 0.363 0.000 1.250 425 P CA -0.311 63.101 63.100 0.521 0.000 0.793 425 P CB 0.756 32.690 31.700 0.390 0.000 1.011 426 F N 1.917 122.055 119.950 0.312 0.000 2.571 426 F HA 0.057 4.584 4.527 0.000 0.000 0.384 426 F C 0.788 176.529 175.800 -0.098 0.000 1.058 426 F CA 0.252 58.220 58.000 -0.054 0.000 1.200 426 F CB -0.145 38.958 39.000 0.172 0.000 1.077 426 F HN 0.292 nan 8.300 nan 0.000 0.558 427 N N 3.997 122.272 118.700 -0.708 0.000 2.610 427 N HA 0.135 4.875 4.740 0.000 0.000 0.307 427 N C -1.421 173.683 175.510 -0.676 0.000 1.813 427 N CA -0.273 52.455 53.050 -0.537 0.000 0.901 427 N CB 0.034 38.355 38.487 -0.276 0.000 1.354 427 N HN 0.517 nan 8.380 nan 0.000 0.491 428 Q N 0.778 119.896 119.800 -1.136 0.000 2.293 428 Q HA 0.288 4.629 4.340 0.000 0.000 0.261 428 Q C -0.744 174.982 176.000 -0.457 0.000 0.960 428 Q CA -0.443 54.883 55.803 -0.795 0.000 0.882 428 Q CB 1.445 29.570 28.738 -1.021 0.000 1.275 428 Q HN 0.221 nan 8.270 nan 0.000 0.445 429 K N 1.453 121.670 120.400 -0.306 0.000 2.401 429 K HA 0.309 4.630 4.320 0.000 0.000 0.278 429 K C -1.011 175.387 176.600 -0.337 0.000 1.018 429 K CA -0.135 55.988 56.287 -0.274 0.000 0.981 429 K CB 0.489 32.873 32.500 -0.193 0.000 0.933 429 K HN 0.390 nan 8.250 nan 0.000 0.477 430 V N 3.569 123.139 119.914 -0.574 0.000 2.487 430 V HA 0.256 4.376 4.120 0.000 0.000 0.298 430 V C -0.565 175.170 176.094 -0.599 0.000 1.028 430 V CA -0.796 61.086 62.300 -0.697 0.000 0.860 430 V CB 1.963 33.046 31.823 -1.234 0.000 0.991 430 V HN 0.871 nan 8.190 nan 0.000 0.427 431 T N 6.504 120.876 114.554 -0.303 0.000 2.797 431 T HA 0.719 5.069 4.350 0.000 0.000 0.279 431 T C -0.535 174.122 174.700 -0.071 0.000 0.991 431 T CA -0.321 61.686 62.100 -0.155 0.000 0.979 431 T CB 1.002 69.826 68.868 -0.073 0.000 0.943 431 T HN 0.359 nan 8.240 nan 0.000 0.444 432 L N 3.778 125.005 121.223 0.008 0.000 2.365 432 L HA 0.698 5.038 4.340 0.000 0.000 0.273 432 L C -0.442 176.580 176.870 0.254 0.000 1.000 432 L CA -0.752 54.116 54.840 0.046 0.000 0.819 432 L CB 1.802 43.793 42.059 -0.115 0.000 1.284 432 L HN 0.446 nan 8.230 nan 0.000 0.418 433 M N 3.828 123.582 119.600 0.257 0.000 2.501 433 M HA 0.450 4.930 4.480 0.000 0.000 0.293 433 M C -1.522 175.026 176.300 0.413 0.000 1.192 433 M CA -0.735 54.803 55.300 0.397 0.000 0.886 433 M CB 3.164 35.861 32.600 0.162 0.000 1.710 433 M HN 0.295 nan 8.290 nan 0.000 0.457 434 L N 3.627 125.109 121.223 0.432 0.000 2.295 434 L HA 0.551 4.891 4.340 0.000 0.000 0.281 434 L C -1.430 175.624 176.870 0.306 0.000 1.018 434 L CA -0.218 54.809 54.840 0.312 0.000 0.841 434 L CB 0.756 42.907 42.059 0.153 0.000 1.218 434 L HN 0.621 nan 8.230 nan 0.000 0.424 435 L N 3.907 125.309 121.223 0.299 0.000 2.367 435 L HA 0.242 4.582 4.340 0.000 0.000 0.275 435 L C 0.012 177.176 176.870 0.490 0.000 1.129 435 L CA -0.331 54.714 54.840 0.341 0.000 0.839 435 L CB 0.651 42.771 42.059 0.102 0.000 1.133 435 L HN 0.607 nan 8.230 nan 0.000 0.453 436 D N 2.773 123.516 120.400 0.572 0.000 2.317 436 D HA 0.043 4.684 4.640 0.000 0.000 0.252 436 D C 0.521 176.826 176.300 0.010 0.000 1.174 436 D CA -0.001 54.006 54.000 0.012 0.000 0.866 436 D CB 1.043 41.654 40.800 -0.315 0.000 1.127 436 D HN 0.435 nan 8.370 nan 0.000 0.467 437 Q N 2.607 122.375 119.800 -0.054 0.000 2.431 437 Q HA 0.031 4.372 4.340 0.000 0.000 0.210 437 Q C 0.042 175.989 176.000 -0.088 0.000 0.958 437 Q CA 0.278 56.048 55.803 -0.054 0.000 0.957 437 Q CB 0.131 28.859 28.738 -0.017 0.000 1.007 437 Q HN 0.410 nan 8.270 nan 0.000 0.511 438 N N 0.159 118.780 118.700 -0.131 0.000 2.159 438 N HA -0.011 4.730 4.740 0.000 0.000 0.217 438 N C -0.440 174.987 175.510 -0.140 0.000 1.223 438 N CA -0.083 52.888 53.050 -0.132 0.000 0.896 438 N CB 0.505 38.896 38.487 -0.161 0.000 1.064 438 N HN 0.073 nan 8.380 nan 0.000 0.518 439 N N 0.509 119.125 118.700 -0.140 0.000 2.707 439 N HA -0.292 4.448 4.740 0.000 0.000 0.253 439 N C 0.625 175.967 175.510 -0.281 0.000 0.998 439 N CA 1.099 54.042 53.050 -0.179 0.000 0.751 439 N CB -0.512 37.968 38.487 -0.011 0.000 0.920 439 N HN 0.559 nan 8.380 nan 0.000 0.539 440 R N -0.612 119.688 120.500 -0.334 0.000 2.287 440 R HA 0.403 4.743 4.340 0.000 0.000 0.197 440 R C 1.171 177.309 176.300 -0.269 0.000 0.900 440 R CA 1.567 57.520 56.100 -0.246 0.000 1.052 440 R CB -0.219 29.974 30.300 -0.179 0.000 1.117 440 R HN 0.688 nan 8.270 nan 0.000 0.568 441 E N 1.847 121.836 120.200 -0.352 0.000 2.738 441 E HA 0.406 4.756 4.350 0.000 0.000 0.347 441 E C -1.351 175.192 176.600 -0.096 0.000 1.077 441 E CA -0.741 55.537 56.400 -0.203 0.000 0.755 441 E CB -0.539 29.108 29.700 -0.088 0.000 1.576 441 E HN 0.564 nan 8.360 nan 0.000 0.379 442 H N -0.002 119.127 119.070 0.098 0.000 2.629 442 H HA 0.399 4.955 4.556 0.000 0.000 0.357 442 H C 0.494 175.890 175.328 0.113 0.000 1.121 442 H CA -0.553 55.595 56.048 0.168 0.000 1.406 442 H CB 1.711 31.535 29.762 0.105 0.000 1.456 442 H HN 0.340 nan 8.280 nan 0.000 0.579 443 V N 5.173 125.199 119.914 0.188 0.000 2.432 443 V HA 0.167 4.287 4.120 0.000 0.000 0.271 443 V C 0.658 176.726 176.094 -0.044 0.000 1.046 443 V CA -0.085 62.152 62.300 -0.106 0.000 0.945 443 V CB 0.555 32.101 31.823 -0.461 0.000 0.992 443 V HN 0.564 nan 8.190 nan 0.000 0.471 444 I N 3.980 124.528 120.570 -0.035 0.000 2.769 444 I HA 0.700 4.870 4.170 0.000 0.000 0.298 444 I C -1.571 174.604 176.117 0.097 0.000 1.128 444 I CA -0.255 61.102 61.300 0.095 0.000 1.031 444 I CB 2.368 40.428 38.000 0.101 0.000 1.235 444 I HN 0.646 nan 8.210 nan 0.000 0.423 445 D N 4.611 125.146 120.400 0.224 0.000 2.599 445 D HA 0.849 5.490 4.640 0.000 0.000 0.252 445 D C -1.800 174.586 176.300 0.144 0.000 1.232 445 D CA -0.153 53.967 54.000 0.201 0.000 0.819 445 D CB 2.615 43.608 40.800 0.321 0.000 1.401 445 D HN 0.836 nan 8.370 nan 0.000 0.429 446 A N 0.524 123.403 122.820 0.098 0.000 2.612 446 A HA 0.761 5.081 4.320 0.000 0.000 0.293 446 A C -1.837 175.778 177.584 0.052 0.000 1.075 446 A CA -0.736 51.278 52.037 -0.039 0.000 0.680 446 A CB 1.049 20.008 19.000 -0.068 0.000 1.279 446 A HN 0.627 nan 8.150 nan 0.000 0.411 447 F N -1.090 118.858 119.950 -0.004 0.000 2.654 447 F HA 0.812 5.339 4.527 0.000 0.000 0.308 447 F C -0.713 175.048 175.800 -0.064 0.000 1.108 447 F CA -1.051 56.943 58.000 -0.010 0.000 0.957 447 F CB 1.360 40.381 39.000 0.035 0.000 1.309 447 F HN 0.558 nan 8.300 nan 0.000 0.446 448 R N 2.181 122.810 120.500 0.216 0.000 2.294 448 R HA 0.497 4.837 4.340 0.000 0.000 0.319 448 R C -2.659 173.680 176.300 0.064 0.000 0.984 448 R CA -1.661 54.468 56.100 0.048 0.000 0.861 448 R CB 1.320 31.602 30.300 -0.029 0.000 1.104 448 R HN 0.402 nan 8.270 nan 0.000 0.451 449 P HA -0.128 nan 4.420 nan 0.000 0.264 449 P C -0.743 176.303 177.300 -0.423 0.000 1.183 449 P CA 0.223 62.902 63.100 -0.701 0.000 0.763 449 P CB 0.445 31.367 31.700 -1.296 0.000 0.807 450 D N 2.802 123.055 120.400 -0.244 0.000 2.393 450 D HA 0.013 4.653 4.640 0.000 0.000 0.232 450 D C 1.071 177.410 176.300 0.066 0.000 1.192 450 D CA -0.082 53.916 54.000 -0.004 0.000 0.882 450 D CB 0.200 41.065 40.800 0.108 0.000 1.038 450 D HN -0.051 nan 8.370 nan 0.000 0.499 451 V N 3.265 123.186 119.914 0.011 0.000 2.428 451 V HA -0.315 3.805 4.120 0.000 0.000 0.255 451 V C 2.410 178.593 176.094 0.149 0.000 1.080 451 V CA 2.464 64.812 62.300 0.079 0.000 1.083 451 V CB -1.080 30.767 31.823 0.040 0.000 0.665 451 V HN 0.834 nan 8.190 nan 0.000 0.461 452 T N -3.605 111.025 114.554 0.126 0.000 3.100 452 T HA 0.047 4.397 4.350 0.000 0.000 0.253 452 T C 0.998 175.783 174.700 0.142 0.000 1.118 452 T CA 0.722 62.892 62.100 0.117 0.000 1.058 452 T CB 0.011 68.926 68.868 0.079 0.000 0.953 452 T HN 0.360 nan 8.240 nan 0.000 0.515 453 S N 1.605 117.434 115.700 0.216 0.000 2.565 453 S HA 0.307 4.777 4.470 0.000 0.000 0.276 453 S C 1.609 176.313 174.600 0.172 0.000 1.326 453 S CA -0.118 58.205 58.200 0.205 0.000 1.045 453 S CB 0.897 64.275 63.200 0.297 0.000 0.918 453 S HN 0.546 nan 8.310 nan 0.000 0.505 454 S N 3.559 119.297 115.700 0.064 0.000 2.474 454 S HA -0.067 4.403 4.470 0.000 0.000 0.235 454 S C 1.667 176.234 174.600 -0.055 0.000 0.997 454 S CA 1.098 59.308 58.200 0.017 0.000 0.949 454 S CB -0.447 62.743 63.200 -0.018 0.000 0.766 454 S HN 0.617 nan 8.310 nan 0.000 0.517 455 S N 0.855 116.459 115.700 -0.160 0.000 2.474 455 S HA 0.159 4.629 4.470 0.000 0.000 0.235 455 S C 0.401 174.615 174.600 -0.643 0.000 0.997 455 S CA 0.780 58.694 58.200 -0.475 0.000 0.949 455 S CB -0.365 62.391 63.200 -0.739 0.000 0.766 455 S HN 0.713 nan 8.310 nan 0.000 0.517 456 F N 0.742 120.796 119.950 0.172 0.000 2.724 456 F HA 0.369 4.896 4.527 0.000 0.000 0.310 456 F C 0.718 176.735 175.800 0.362 0.000 1.107 456 F CA -0.652 57.528 58.000 0.301 0.000 1.218 456 F CB 0.165 39.380 39.000 0.357 0.000 1.042 456 F HN -0.063 nan 8.300 nan 0.000 0.540 457 Q N 0.972 120.953 119.800 0.301 0.000 2.317 457 Q HA 0.214 4.554 4.340 0.000 0.000 0.229 457 Q C 0.421 176.425 176.000 0.008 0.000 0.984 457 Q CA -0.616 55.316 55.803 0.215 0.000 0.911 457 Q CB 0.857 29.640 28.738 0.075 0.000 1.217 457 Q HN 0.270 nan 8.270 nan 0.000 0.501 458 R N 1.697 122.007 120.500 -0.317 0.000 2.502 458 R HA 0.073 4.414 4.340 0.000 0.000 0.292 458 R C -2.104 173.817 176.300 -0.632 0.000 0.998 458 R CA -0.973 54.407 56.100 -1.199 0.000 1.056 458 R CB -0.142 29.377 30.300 -1.302 0.000 0.939 458 R HN 0.249 nan 8.270 nan 0.000 0.411 459 P HA -0.094 nan 4.420 nan 0.000 0.266 459 P C -0.286 176.866 177.300 -0.247 0.000 1.195 459 P CA -0.088 62.829 63.100 -0.306 0.000 0.768 459 P CB 0.942 32.501 31.700 -0.235 0.000 0.838 460 V N 2.059 121.868 119.914 -0.176 0.000 3.151 460 V HA 0.079 4.199 4.120 0.000 0.000 0.241 460 V C 0.870 176.895 176.094 -0.115 0.000 1.173 460 V CA 0.969 63.188 62.300 -0.136 0.000 1.154 460 V CB -0.405 31.351 31.823 -0.111 0.000 0.898 460 V HN 0.499 nan 8.190 nan 0.000 0.473 461 N N 0.437 119.066 118.700 -0.118 0.000 2.538 461 N HA 0.115 4.855 4.740 0.000 0.000 0.292 461 N C 0.560 175.994 175.510 -0.126 0.000 1.262 461 N CA -0.234 52.750 53.050 -0.110 0.000 0.976 461 N CB 0.759 39.183 38.487 -0.105 0.000 1.161 461 N HN 0.018 nan 8.380 nan 0.000 0.598 462 D N 0.093 120.416 120.400 -0.130 0.000 2.144 462 D HA -0.038 4.602 4.640 0.000 0.000 0.199 462 D C -0.214 175.974 176.300 -0.186 0.000 0.984 462 D CA 1.590 55.499 54.000 -0.151 0.000 0.834 462 D CB 0.338 41.040 40.800 -0.163 0.000 0.955 462 D HN 0.357 nan 8.370 nan 0.000 0.465 463 M N 0.086 119.573 119.600 -0.188 0.000 2.386 463 M HA 0.278 4.758 4.480 0.000 0.000 0.293 463 M C -0.616 175.582 176.300 -0.170 0.000 1.120 463 M CA -0.939 54.237 55.300 -0.206 0.000 0.909 463 M CB 2.287 34.745 32.600 -0.236 0.000 1.661 463 M HN -0.325 nan 8.290 nan 0.000 0.452 464 N N 1.284 119.871 118.700 -0.188 0.000 2.379 464 N HA 0.487 5.227 4.740 0.000 0.000 0.260 464 N C -0.583 174.825 175.510 -0.170 0.000 1.254 464 N CA -0.297 52.647 53.050 -0.177 0.000 0.958 464 N CB 0.613 38.977 38.487 -0.205 0.000 1.208 464 N HN 0.560 nan 8.380 nan 0.000 0.532 465 I N 1.113 121.585 120.570 -0.164 0.000 2.598 465 I HA 0.069 4.240 4.170 0.000 0.000 0.284 465 I C 0.923 176.929 176.117 -0.185 0.000 1.140 465 I CA -0.318 60.892 61.300 -0.149 0.000 1.420 465 I CB 0.239 38.159 38.000 -0.133 0.000 1.387 465 I HN 0.437 nan 8.210 nan 0.000 0.553 466 A N 5.674 128.406 122.820 -0.147 0.000 2.406 466 A HA 0.517 4.837 4.320 0.000 0.000 0.243 466 A C 0.233 177.768 177.584 -0.081 0.000 1.082 466 A CA -0.012 51.961 52.037 -0.106 0.000 0.786 466 A CB 0.299 19.250 19.000 -0.081 0.000 1.029 466 A HN 0.818 nan 8.150 nan 0.000 0.495 467 S N -0.235 115.531 115.700 0.109 0.000 2.550 467 S HA 0.881 5.351 4.470 0.000 0.000 0.270 467 S C -0.047 174.756 174.600 0.337 0.000 1.145 467 S CA 0.226 58.530 58.200 0.173 0.000 0.852 467 S CB 1.399 64.582 63.200 -0.028 0.000 1.119 467 S HN 2.463 nan 8.310 nan 0.000 0.465 468 G N -0.059 108.873 108.800 0.221 0.000 2.294 468 G HA2 0.243 4.204 3.960 0.000 0.000 0.061 468 G HA3 0.243 4.204 3.960 0.000 0.000 0.061 468 G C -1.319 173.573 174.900 -0.014 0.000 0.835 468 G CA 0.285 45.445 45.100 0.101 0.000 1.182 468 G HN 1.486 nan 8.290 nan 0.000 0.449 469 C N 2.353 121.490 119.300 -0.272 0.000 2.653 469 C HA 0.529 4.989 4.460 0.000 0.000 0.291 469 C C -1.373 173.411 174.990 -0.344 0.000 1.064 469 C CA -0.676 58.243 59.018 -0.165 0.000 1.469 469 C CB 1.317 29.117 27.740 0.100 0.000 1.861 469 C HN 0.456 nan 8.230 nan 0.000 0.434 470 P HA -0.058 nan 4.420 nan 0.000 0.217 470 P C 0.419 177.667 177.300 -0.087 0.000 1.150 470 P CA 1.273 64.326 63.100 -0.080 0.000 0.832 470 P CB 0.195 31.924 31.700 0.048 0.000 0.787 471 L N -2.213 118.936 121.223 -0.123 0.000 3.047 471 L HA 0.267 4.607 4.340 0.000 0.000 0.242 471 L C 1.044 177.903 176.870 -0.018 0.000 1.315 471 L CA -0.447 54.232 54.840 -0.270 0.000 1.042 471 L CB -0.367 41.419 42.059 -0.455 0.000 1.420 471 L HN -0.099 nan 8.230 nan 0.000 0.517 472 F N 0.816 120.727 119.950 -0.066 0.000 2.084 472 F HA -0.061 4.466 4.527 0.000 0.000 0.296 472 F C 0.940 176.760 175.800 0.034 0.000 1.111 472 F CA 0.495 58.482 58.000 -0.023 0.000 1.224 472 F CB 0.281 39.256 39.000 -0.042 0.000 0.991 472 F HN 0.310 nan 8.300 nan 0.000 0.471 473 C N 2.938 122.290 119.300 0.087 0.000 2.642 473 C HA 0.451 4.911 4.460 0.000 0.000 0.344 473 C C -2.686 172.342 174.990 0.062 0.000 1.110 473 C CA -1.907 57.081 59.018 -0.052 0.000 1.298 473 C CB 1.082 28.686 27.740 -0.226 0.000 1.827 473 C HN 0.234 nan 8.230 nan 0.000 0.467 474 P HA 0.058 nan 4.420 nan 0.000 0.268 474 P C 1.021 178.213 177.300 -0.180 0.000 1.204 474 P CA 0.599 63.477 63.100 -0.370 0.000 0.768 474 P CB 0.926 32.428 31.700 -0.330 0.000 0.842 475 V N 3.144 122.960 119.914 -0.162 0.000 2.317 475 V HA -0.321 3.800 4.120 0.000 0.000 0.251 475 V C 2.734 178.818 176.094 -0.018 0.000 1.065 475 V CA 2.979 65.255 62.300 -0.040 0.000 1.049 475 V CB -1.622 30.185 31.823 -0.026 0.000 0.651 475 V HN 0.722 nan 8.190 nan 0.000 0.450 476 S N 0.033 115.701 115.700 -0.052 0.000 2.355 476 S HA -0.294 4.176 4.470 0.000 0.000 0.222 476 S C 1.998 176.601 174.600 0.005 0.000 1.031 476 S CA 1.708 59.897 58.200 -0.018 0.000 0.993 476 S CB -0.482 62.699 63.200 -0.032 0.000 0.859 476 S HN 0.627 nan 8.310 nan 0.000 0.453 477 K N 1.265 121.655 120.400 -0.016 0.000 2.020 477 K HA -0.213 4.108 4.320 0.000 0.000 0.212 477 K C 1.630 178.287 176.600 0.094 0.000 1.050 477 K CA 1.883 58.185 56.287 0.026 0.000 0.929 477 K CB -0.443 32.040 32.500 -0.029 0.000 0.714 477 K HN 0.704 nan 8.250 nan 0.000 0.443 478 M N -1.331 118.273 119.600 0.007 0.000 2.308 478 M HA 0.347 4.827 4.480 0.000 0.000 0.212 478 M C 1.444 177.794 176.300 0.083 0.000 0.857 478 M CA 1.050 56.386 55.300 0.060 0.000 1.856 478 M CB -0.846 31.675 32.600 -0.133 0.000 1.108 478 M HN 0.209 nan 8.290 nan 0.000 0.899 479 E N 0.026 120.268 120.200 0.070 0.000 3.729 479 E HA -0.389 3.961 4.350 0.000 0.000 0.365 479 E C 2.063 178.740 176.600 0.129 0.000 1.394 479 E CA 4.421 60.933 56.400 0.188 0.000 1.734 479 E CB -2.488 27.398 29.700 0.311 0.000 1.570 479 E HN 1.529 nan 8.360 nan 0.000 0.306 480 A N -0.183 122.701 122.820 0.106 0.000 1.853 480 A HA -0.045 4.275 4.320 0.000 0.000 0.255 480 A C 2.399 180.017 177.584 0.057 0.000 2.273 480 A CA 5.097 57.176 52.037 0.071 0.000 0.797 480 A CB -1.255 17.774 19.000 0.048 0.000 0.844 480 A HN 2.338 nan 8.150 nan 0.000 0.520 481 K N -4.064 116.364 120.400 0.047 0.000 2.501 481 K HA 0.428 4.748 4.320 0.000 0.000 0.305 481 K C 0.504 177.111 176.600 0.011 0.000 2.273 481 K CA 1.005 57.305 56.287 0.021 0.000 1.183 481 K CB -0.757 31.750 32.500 0.011 0.000 3.258 481 K HN 1.091 nan 8.250 nan 0.000 0.834 482 N N -0.485 118.210 118.700 -0.008 0.000 1.527 482 N HA -0.176 4.564 4.740 0.000 0.000 0.109 482 N C 0.455 175.886 175.510 -0.131 0.000 0.829 482 N CA 1.911 54.925 53.050 -0.059 0.000 0.846 482 N CB -1.233 37.261 38.487 0.011 0.000 0.864 482 N HN 0.708 nan 8.380 nan 0.000 0.691 483 S N -1.701 113.820 115.700 -0.300 0.000 2.650 483 S HA 0.288 4.758 4.470 0.000 0.000 0.240 483 S C 0.209 174.611 174.600 -0.330 0.000 1.007 483 S CA -0.359 57.660 58.200 -0.302 0.000 0.984 483 S CB 0.002 63.007 63.200 -0.325 0.000 0.910 483 S HN 0.437 nan 8.310 nan 0.000 0.509 484 Y N 1.062 121.328 120.300 -0.057 0.000 2.347 484 Y HA 0.224 4.774 4.550 0.000 0.000 0.294 484 Y C 0.960 176.787 175.900 -0.121 0.000 1.117 484 Y CA 0.052 58.118 58.100 -0.057 0.000 1.184 484 Y CB 0.023 38.442 38.460 -0.068 0.000 1.047 484 Y HN 0.027 nan 8.280 nan 0.000 0.546 485 V N 2.166 122.047 119.914 -0.055 0.000 2.370 485 V HA 0.436 4.556 4.120 0.000 0.000 0.279 485 V C -0.262 175.778 176.094 -0.089 0.000 1.029 485 V CA -0.842 61.337 62.300 -0.202 0.000 0.870 485 V CB 1.338 32.941 31.823 -0.368 0.000 0.984 485 V HN 0.118 nan 8.190 nan 0.000 0.451 486 R N 3.422 123.895 120.500 -0.045 0.000 2.564 486 R HA 0.338 4.679 4.340 0.000 0.000 0.284 486 R C -0.826 175.483 176.300 0.015 0.000 1.031 486 R CA -0.465 55.632 56.100 -0.004 0.000 0.904 486 R CB 1.331 31.643 30.300 0.020 0.000 1.199 486 R HN 0.790 nan 8.270 nan 0.000 0.443 487 D N 3.049 123.458 120.400 0.015 0.000 2.751 487 D HA -0.217 4.424 4.640 0.000 0.000 0.233 487 D C -0.569 175.744 176.300 0.021 0.000 1.149 487 D CA 1.968 55.982 54.000 0.022 0.000 0.682 487 D CB -0.644 40.176 40.800 0.033 0.000 1.068 487 D HN 0.942 nan 8.370 nan 0.000 0.429 488 D N -1.725 118.690 120.400 0.024 0.000 2.746 488 D HA -0.175 4.465 4.640 0.000 0.000 0.236 488 D C -0.634 175.689 176.300 0.038 0.000 1.129 488 D CA 1.432 55.468 54.000 0.060 0.000 0.691 488 D CB -0.870 39.972 40.800 0.069 0.000 1.077 488 D HN 0.708 nan 8.370 nan 0.000 0.432 489 A N -0.194 122.596 122.820 -0.050 0.000 2.589 489 A HA 0.727 5.047 4.320 0.000 0.000 0.296 489 A C -0.396 177.051 177.584 -0.228 0.000 1.062 489 A CA -0.467 51.485 52.037 -0.141 0.000 0.686 489 A CB 1.204 20.094 19.000 -0.185 0.000 1.282 489 A HN 0.684 nan 8.150 nan 0.000 0.404 490 I N -2.353 118.023 120.570 -0.324 0.000 3.002 490 I HA 0.936 5.106 4.170 0.000 0.000 0.310 490 I C -1.558 174.346 176.117 -0.355 0.000 1.087 490 I CA -1.129 60.037 61.300 -0.224 0.000 1.017 490 I CB 2.170 40.022 38.000 -0.246 0.000 1.226 490 I HN 0.413 nan 8.210 nan 0.000 0.443 491 F N 3.868 123.784 119.950 -0.057 0.000 2.493 491 F HA 0.599 5.126 4.527 0.000 0.000 0.329 491 F C -0.327 175.473 175.800 -0.000 0.000 1.126 491 F CA -0.718 57.256 58.000 -0.043 0.000 0.937 491 F CB 1.872 40.856 39.000 -0.027 0.000 1.146 491 F HN 0.163 nan 8.300 nan 0.000 0.442 492 I N 3.173 123.837 120.570 0.157 0.000 2.412 492 I HA 0.396 4.567 4.170 0.000 0.000 0.296 492 I C -0.395 175.832 176.117 0.184 0.000 0.987 492 I CA -0.858 60.555 61.300 0.188 0.000 1.180 492 I CB 1.815 39.966 38.000 0.252 0.000 1.340 492 I HN 0.574 nan 8.210 nan 0.000 0.455 493 K N 4.388 124.870 120.400 0.137 0.000 2.378 493 K HA 0.832 5.152 4.320 0.000 0.000 0.252 493 K C -1.432 175.211 176.600 0.072 0.000 0.931 493 K CA -0.520 55.806 56.287 0.066 0.000 0.794 493 K CB 2.413 34.919 32.500 0.009 0.000 1.181 493 K HN 0.756 nan 8.250 nan 0.000 0.425 494 A N 4.903 127.748 122.820 0.041 0.000 2.371 494 A HA 0.666 4.986 4.320 0.000 0.000 0.311 494 A C -1.073 176.521 177.584 0.016 0.000 1.068 494 A CA -0.822 51.245 52.037 0.051 0.000 0.744 494 A CB 0.657 19.737 19.000 0.133 0.000 1.239 494 A HN 0.706 nan 8.150 nan 0.000 0.435 495 I N 2.922 123.506 120.570 0.022 0.000 2.439 495 I HA 0.291 4.461 4.170 0.000 0.000 0.283 495 I C -0.843 175.287 176.117 0.021 0.000 1.023 495 I CA -0.818 60.498 61.300 0.028 0.000 1.100 495 I CB 1.974 39.974 38.000 -0.000 0.000 1.238 495 I HN 0.299 nan 8.210 nan 0.000 0.445 496 V N 5.112 125.089 119.914 0.106 0.000 2.364 496 V HA 0.127 4.247 4.120 0.000 0.000 0.272 496 V C 0.397 176.517 176.094 0.043 0.000 1.036 496 V CA -0.496 61.855 62.300 0.085 0.000 0.880 496 V CB 1.291 33.272 31.823 0.264 0.000 0.991 496 V HN 0.688 nan 8.190 nan 0.000 0.460 497 D N 4.190 124.566 120.400 -0.039 0.000 2.455 497 D HA 0.058 4.698 4.640 0.000 0.000 0.241 497 D C 0.486 176.769 176.300 -0.029 0.000 1.138 497 D CA 0.094 54.068 54.000 -0.043 0.000 0.877 497 D CB 1.269 42.017 40.800 -0.086 0.000 1.187 497 D HN 0.496 nan 8.370 nan 0.000 0.451 498 L N 2.986 124.209 121.223 -0.000 0.000 2.741 498 L HA 0.098 4.438 4.340 0.000 0.000 0.237 498 L C 0.797 177.664 176.870 -0.006 0.000 1.178 498 L CA -0.222 54.628 54.840 0.018 0.000 0.973 498 L CB 0.162 42.255 42.059 0.057 0.000 1.255 498 L HN 0.244 nan 8.230 nan 0.000 0.498 499 T N 0.936 115.469 114.554 -0.036 0.000 2.867 499 T HA 0.279 4.629 4.350 0.000 0.000 0.297 499 T C 1.234 175.906 174.700 -0.046 0.000 0.989 499 T CA 1.108 63.186 62.100 -0.038 0.000 1.159 499 T CB 0.961 69.799 68.868 -0.050 0.000 0.928 499 T HN 0.632 nan 8.240 nan 0.000 0.538 500 G N 2.609 111.393 108.800 -0.027 0.000 2.175 500 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 500 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 500 G C 0.069 174.964 174.900 -0.008 0.000 0.982 500 G CA -0.197 44.887 45.100 -0.026 0.000 0.641 500 G HN 0.622 nan 8.290 nan 0.000 0.527 501 L N 0.000 121.229 121.223 0.011 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.863 54.840 0.038 0.000 0.813 501 L CB 0.000 42.107 42.059 0.081 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502