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 1d00_1_A 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 0.005 0.000 1.274 334 A CA 0.000 52.039 52.037 0.004 0.000 0.836 334 A CB 0.000 19.002 19.000 0.003 0.000 0.831 335 M N -1.130 118.473 119.600 0.006 0.000 2.818 335 M HA 0.799 5.307 4.480 0.046 0.000 0.207 335 M C 2.064 178.370 176.300 0.009 0.000 1.874 335 M CA 1.570 56.874 55.300 0.008 0.000 1.238 335 M CB -1.197 31.407 32.600 0.007 0.000 1.287 335 M HN 1.531 nan 8.290 nan 0.000 0.592 336 A N 1.211 124.037 122.820 0.009 0.000 1.970 336 A HA 0.214 4.562 4.320 0.046 0.000 0.216 336 A C 1.909 179.499 177.584 0.011 0.000 1.170 336 A CA 2.200 54.244 52.037 0.011 0.000 0.645 336 A CB -1.792 17.214 19.000 0.010 0.000 0.816 336 A HN 1.008 nan 8.150 nan 0.000 0.447 337 D N -0.023 120.382 120.400 0.007 0.000 2.123 337 D HA -0.145 4.523 4.640 0.046 0.000 0.196 337 D C 1.891 178.196 176.300 0.009 0.000 0.992 337 D CA 1.768 55.772 54.000 0.005 0.000 0.833 337 D CB -0.485 40.316 40.800 0.002 0.000 0.954 337 D HN 0.336 nan 8.370 nan 0.000 0.455 338 L N 0.558 121.788 121.223 0.011 0.000 2.141 338 L HA 0.122 4.490 4.340 0.046 0.000 0.209 338 L C 2.840 179.722 176.870 0.019 0.000 1.094 338 L CA 2.613 57.462 54.840 0.014 0.000 0.763 338 L CB -0.763 41.304 42.059 0.014 0.000 0.908 338 L HN 0.433 nan 8.230 nan 0.000 0.437 339 E N -0.900 119.312 120.200 0.020 0.000 2.031 339 E HA -0.243 4.135 4.350 0.046 0.000 0.193 339 E C 2.184 178.801 176.600 0.029 0.000 0.994 339 E CA 2.049 58.464 56.400 0.025 0.000 0.800 339 E CB -1.352 28.362 29.700 0.024 0.000 0.752 339 E HN 0.666 nan 8.360 nan 0.000 0.447 340 Q N -0.120 119.695 119.800 0.024 0.000 2.133 340 Q HA -0.215 4.153 4.340 0.046 0.000 0.208 340 Q C 2.618 178.633 176.000 0.025 0.000 0.991 340 Q CA 3.885 59.703 55.803 0.024 0.000 0.867 340 Q CB -1.536 27.211 28.738 0.014 0.000 0.911 340 Q HN 0.930 nan 8.270 nan 0.000 0.417 341 K N -0.166 120.248 120.400 0.023 0.000 2.097 341 K HA 0.139 4.487 4.320 0.046 0.000 0.205 341 K C 2.430 179.054 176.600 0.040 0.000 1.050 341 K CA 1.380 57.684 56.287 0.027 0.000 0.938 341 K CB -0.899 31.615 32.500 0.023 0.000 0.718 341 K HN 0.517 nan 8.250 nan 0.000 0.442 342 V N 0.812 120.750 119.914 0.040 0.000 2.453 342 V HA -0.153 3.995 4.120 0.046 0.000 0.247 342 V C 2.459 178.588 176.094 0.058 0.000 1.048 342 V CA 1.268 63.597 62.300 0.048 0.000 1.049 342 V CB -0.357 31.490 31.823 0.041 0.000 0.672 342 V HN 0.413 nan 8.190 nan 0.000 0.457 343 L N 0.778 122.035 121.223 0.057 0.000 2.056 343 L HA -0.083 4.285 4.340 0.046 0.000 0.207 343 L C 2.905 179.824 176.870 0.081 0.000 1.078 343 L CA 2.445 57.327 54.840 0.069 0.000 0.749 343 L CB -1.377 40.722 42.059 0.066 0.000 0.901 343 L HN 0.487 nan 8.230 nan 0.000 0.433 344 E N -0.651 119.589 120.200 0.067 0.000 2.110 344 E HA -0.223 4.155 4.350 0.046 0.000 0.193 344 E C 2.108 178.764 176.600 0.093 0.000 0.988 344 E CA 1.768 58.207 56.400 0.066 0.000 0.804 344 E CB -0.746 28.973 29.700 0.031 0.000 0.745 344 E HN 0.532 nan 8.360 nan 0.000 0.458 345 M N -0.348 119.308 119.600 0.093 0.000 2.132 345 M HA -0.087 4.421 4.480 0.046 0.000 0.263 345 M C 2.527 178.904 176.300 0.129 0.000 1.065 345 M CA 1.926 57.296 55.300 0.116 0.000 1.122 345 M CB -0.080 32.575 32.600 0.092 0.000 1.365 345 M HN 0.511 nan 8.290 nan 0.000 0.411 346 E N 0.475 120.741 120.200 0.111 0.000 2.209 346 E HA -0.185 4.193 4.350 0.046 0.000 0.196 346 E C 1.492 178.176 176.600 0.140 0.000 0.993 346 E CA 1.308 57.776 56.400 0.112 0.000 0.819 346 E CB 0.090 29.846 29.700 0.093 0.000 0.745 346 E HN 0.495 nan 8.360 nan 0.000 0.477 347 A N 0.768 123.685 122.820 0.162 0.000 2.308 347 A HA 0.104 4.452 4.320 0.046 0.000 0.217 347 A C 0.892 178.646 177.584 0.284 0.000 1.216 347 A CA 0.252 52.426 52.037 0.227 0.000 0.864 347 A CB 0.008 19.159 19.000 0.251 0.000 0.902 347 A HN 0.276 nan 8.150 nan 0.000 0.499 348 S N 0.613 116.438 115.700 0.208 0.000 2.565 348 S HA 0.481 4.978 4.470 0.046 0.000 0.276 348 S C 0.144 174.835 174.600 0.152 0.000 1.326 348 S CA 0.302 58.600 58.200 0.163 0.000 1.045 348 S CB 0.816 64.103 63.200 0.145 0.000 0.918 348 S HN 0.745 nan 8.310 nan 0.000 0.505 349 T N -0.286 114.312 114.554 0.073 0.000 2.906 349 T HA 0.592 4.970 4.350 0.046 0.000 0.295 349 T C -1.090 173.562 174.700 -0.079 0.000 1.061 349 T CA -0.752 61.426 62.100 0.131 0.000 1.000 349 T CB 0.979 69.992 68.868 0.243 0.000 1.103 349 T HN 0.603 nan 8.240 nan 0.000 0.486 350 Y N 0.994 121.423 120.300 0.215 0.000 2.672 350 Y HA 0.295 4.846 4.550 0.002 0.000 0.272 350 Y C 0.530 176.533 175.900 0.170 0.000 1.055 350 Y CA -0.920 57.289 58.100 0.183 0.000 1.151 350 Y CB 0.507 38.973 38.460 0.010 0.000 1.190 350 Y HN 0.828 nan 8.280 nan 0.000 0.574 351 D N -2.404 118.164 120.400 0.280 0.000 2.594 351 D HA 0.232 4.900 4.640 0.046 0.000 0.256 351 D C 1.551 177.990 176.300 0.232 0.000 1.393 351 D CA 0.273 54.407 54.000 0.222 0.000 0.797 351 D CB 0.196 41.094 40.800 0.163 0.000 1.110 351 D HN 0.253 nan 8.370 nan 0.000 0.495 352 G N -0.206 108.791 108.800 0.328 0.000 2.184 352 G HA2 -0.248 3.740 3.960 0.046 0.000 0.264 352 G HA3 -0.248 3.740 3.960 0.046 0.000 0.264 352 G C 0.029 175.104 174.900 0.293 0.000 0.975 352 G CA 0.436 45.771 45.100 0.392 0.000 0.642 352 G HN 0.439 nan 8.290 nan 0.000 0.536 353 V N 0.593 120.607 119.914 0.166 0.000 2.417 353 V HA 0.783 4.931 4.120 0.046 0.000 0.291 353 V C -0.475 175.586 176.094 -0.054 0.000 1.024 353 V CA -0.707 61.615 62.300 0.036 0.000 0.861 353 V CB 1.627 33.473 31.823 0.039 0.000 0.985 353 V HN 0.404 nan 8.190 nan 0.000 0.436 354 F N 5.740 125.432 119.950 -0.430 0.000 2.574 354 F HA 0.696 5.241 4.527 0.031 0.000 0.313 354 F C -0.842 174.825 175.800 -0.222 0.000 1.130 354 F CA -0.902 56.788 58.000 -0.517 0.000 0.936 354 F CB 1.563 39.736 39.000 -1.378 0.000 1.219 354 F HN 0.335 nan 8.300 nan 0.000 0.445 355 I N 5.347 125.419 120.570 -0.830 0.000 2.410 355 I HA 0.164 4.362 4.170 0.046 0.000 0.286 355 I C -1.629 174.117 176.117 -0.618 0.000 1.009 355 I CA -0.629 60.386 61.300 -0.474 0.000 1.111 355 I CB 1.256 39.145 38.000 -0.186 0.000 1.262 355 I HN 0.595 nan 8.210 nan 0.000 0.443 356 W N 8.680 129.656 121.300 -0.539 0.000 2.291 356 W HA 0.362 5.051 4.660 0.047 0.000 0.312 356 W C -0.382 176.052 176.519 -0.142 0.000 1.061 356 W CA -1.498 55.663 57.345 -0.307 0.000 1.296 356 W CB 0.900 30.366 29.460 0.010 0.000 1.223 356 W HN 0.320 nan 8.180 nan 0.000 0.421 357 K N 7.440 127.812 120.400 -0.047 0.000 2.264 357 K HA 0.366 4.714 4.320 0.046 0.000 0.277 357 K C -0.659 175.683 176.600 -0.431 0.000 1.067 357 K CA -0.360 55.667 56.287 -0.432 0.000 0.900 357 K CB 0.275 32.549 32.500 -0.377 0.000 1.124 357 K HN 0.541 nan 8.250 nan 0.000 0.469 358 I N 3.745 123.961 120.570 -0.589 0.000 2.297 358 I HA 0.107 4.305 4.170 0.046 0.000 0.291 358 I C -0.043 175.934 176.117 -0.234 0.000 1.033 358 I CA -0.329 60.713 61.300 -0.429 0.000 1.253 358 I CB 1.592 39.277 38.000 -0.526 0.000 1.396 358 I HN 0.566 nan 8.210 nan 0.000 0.476 359 S N 3.529 119.150 115.700 -0.131 0.000 2.730 359 S HA 0.218 4.716 4.470 0.046 0.000 0.284 359 S C 0.393 174.991 174.600 -0.004 0.000 1.153 359 S CA -0.357 57.804 58.200 -0.065 0.000 0.995 359 S CB 0.996 64.168 63.200 -0.048 0.000 1.058 359 S HN 0.777 nan 8.310 nan 0.000 0.552 360 D N -0.528 119.883 120.400 0.019 0.000 2.837 360 D HA -0.187 4.481 4.640 0.046 0.000 0.230 360 D C 0.304 176.617 176.300 0.022 0.000 1.152 360 D CA 0.335 54.347 54.000 0.019 0.000 0.736 360 D CB -1.214 39.586 40.800 -0.001 0.000 1.084 360 D HN 0.461 nan 8.370 nan 0.000 0.429 361 F N 0.706 120.610 119.950 -0.077 0.000 2.063 361 F HA -0.256 4.298 4.527 0.045 0.000 0.298 361 F C 2.278 178.050 175.800 -0.048 0.000 1.109 361 F CA 2.856 60.809 58.000 -0.079 0.000 1.212 361 F CB -0.723 38.227 39.000 -0.085 0.000 0.973 361 F HN 0.156 nan 8.300 nan 0.000 0.480 362 A N 0.363 123.194 122.820 0.019 0.000 1.892 362 A HA -0.291 4.057 4.320 0.046 0.000 0.218 362 A C 2.405 179.895 177.584 -0.157 0.000 1.188 362 A CA 2.136 54.134 52.037 -0.064 0.000 0.631 362 A CB -1.003 18.023 19.000 0.044 0.000 0.822 362 A HN 0.537 nan 8.150 nan 0.000 0.447 363 R N -0.187 120.248 120.500 -0.109 0.000 2.066 363 R HA -0.131 4.237 4.340 0.046 0.000 0.232 363 R C 2.127 178.342 176.300 -0.142 0.000 1.131 363 R CA 1.831 57.872 56.100 -0.098 0.000 0.955 363 R CB -0.263 30.004 30.300 -0.055 0.000 0.851 363 R HN 0.537 nan 8.270 nan 0.000 0.432 364 K N -0.124 120.164 120.400 -0.187 0.000 2.097 364 K HA -0.110 4.238 4.320 0.046 0.000 0.206 364 K C 2.322 178.762 176.600 -0.266 0.000 1.049 364 K CA 0.859 57.029 56.287 -0.195 0.000 0.933 364 K CB -0.167 32.222 32.500 -0.185 0.000 0.717 364 K HN 0.053 nan 8.250 nan 0.000 0.442 365 R N 1.202 121.432 120.500 -0.450 0.000 2.073 365 R HA -0.129 4.239 4.340 0.046 0.000 0.234 365 R C 2.203 178.369 176.300 -0.223 0.000 1.134 365 R CA 1.480 57.305 56.100 -0.458 0.000 0.952 365 R CB -0.184 29.672 30.300 -0.741 0.000 0.850 365 R HN 0.244 nan 8.270 nan 0.000 0.433 366 Q N 0.859 120.551 119.800 -0.180 0.000 2.084 366 Q HA -0.136 4.232 4.340 0.046 0.000 0.202 366 Q C 1.756 177.710 176.000 -0.076 0.000 0.978 366 Q CA 1.541 57.284 55.803 -0.100 0.000 0.844 366 Q CB -0.031 28.661 28.738 -0.077 0.000 0.898 366 Q HN 0.477 nan 8.270 nan 0.000 0.426 367 E N -0.342 119.807 120.200 -0.085 0.000 2.268 367 E HA -0.121 4.257 4.350 0.046 0.000 0.195 367 E C 1.725 178.293 176.600 -0.054 0.000 0.995 367 E CA 0.735 57.098 56.400 -0.061 0.000 0.836 367 E CB 0.029 29.693 29.700 -0.061 0.000 0.763 367 E HN 0.318 nan 8.360 nan 0.000 0.491 368 A N 0.848 123.628 122.820 -0.067 0.000 1.855 368 A HA -0.078 4.270 4.320 0.046 0.000 0.213 368 A C 2.469 180.045 177.584 -0.013 0.000 1.195 368 A CA 0.668 52.681 52.037 -0.039 0.000 0.610 368 A CB -0.584 18.390 19.000 -0.043 0.000 0.837 368 A HN 0.101 nan 8.150 nan 0.000 0.444 369 V N 0.044 119.943 119.914 -0.025 0.000 2.380 369 V HA -0.264 3.883 4.120 0.046 0.000 0.251 369 V C 2.781 178.872 176.094 -0.005 0.000 1.063 369 V CA 1.988 64.283 62.300 -0.009 0.000 1.055 369 V CB -0.932 30.880 31.823 -0.019 0.000 0.657 369 V HN 0.598 nan 8.190 nan 0.000 0.455 370 A N -1.053 121.758 122.820 -0.015 0.000 2.251 370 A HA 0.400 4.748 4.320 0.046 0.000 0.209 370 A C 2.024 179.604 177.584 -0.006 0.000 1.187 370 A CA 1.014 53.044 52.037 -0.011 0.000 0.823 370 A CB -0.391 18.599 19.000 -0.017 0.000 0.846 370 A HN 1.166 nan 8.150 nan 0.000 0.486 371 G N -0.371 108.427 108.800 -0.004 0.000 2.189 371 G HA2 -0.339 3.649 3.960 0.046 0.000 0.267 371 G HA3 -0.339 3.649 3.960 0.046 0.000 0.267 371 G C 1.127 176.022 174.900 -0.007 0.000 0.975 371 G CA 0.780 45.881 45.100 0.002 0.000 0.644 371 G HN 0.565 nan 8.290 nan 0.000 0.537 372 R N -0.414 120.077 120.500 -0.016 0.000 2.119 372 R HA 0.269 4.637 4.340 0.046 0.000 0.222 372 R C 0.956 177.240 176.300 -0.027 0.000 1.088 372 R CA 1.279 57.368 56.100 -0.018 0.000 0.984 372 R CB 0.181 30.469 30.300 -0.019 0.000 0.884 372 R HN 0.516 nan 8.270 nan 0.000 0.447 373 I N 1.542 122.089 120.570 -0.038 0.000 2.714 373 I HA 0.141 4.339 4.170 0.046 0.000 0.274 373 I C -1.909 174.159 176.117 -0.081 0.000 1.261 373 I CA -1.396 59.868 61.300 -0.059 0.000 1.008 373 I CB 2.191 40.157 38.000 -0.056 0.000 1.289 373 I HN -0.129 nan 8.210 nan 0.000 0.529 374 P HA -0.052 nan 4.420 nan 0.000 0.217 374 P C 0.540 177.683 177.300 -0.262 0.000 1.150 374 P CA 1.022 64.082 63.100 -0.068 0.000 0.832 374 P CB 0.828 32.541 31.700 0.023 0.000 0.787 375 A N -0.691 121.850 122.820 -0.465 0.000 2.479 375 A HA 0.766 5.114 4.320 0.046 0.000 0.296 375 A C -0.911 176.412 177.584 -0.435 0.000 1.121 375 A CA -0.751 50.839 52.037 -0.744 0.000 0.743 375 A CB 1.333 19.455 19.000 -1.465 0.000 1.323 375 A HN -0.023 nan 8.150 nan 0.000 0.415 376 I N 0.312 120.678 120.570 -0.340 0.000 2.656 376 I HA 0.378 4.576 4.170 0.046 0.000 0.292 376 I C -1.372 174.699 176.117 -0.076 0.000 1.144 376 I CA -0.185 61.051 61.300 -0.106 0.000 1.038 376 I CB 2.110 40.186 38.000 0.126 0.000 1.244 376 I HN 0.607 nan 8.210 nan 0.000 0.420 377 F N 2.987 122.958 119.950 0.034 0.000 2.377 377 F HA 0.432 4.987 4.527 0.046 0.000 0.328 377 F C 1.020 176.664 175.800 -0.261 0.000 1.094 377 F CA -0.229 57.703 58.000 -0.114 0.000 1.093 377 F CB 1.715 40.624 39.000 -0.151 0.000 1.214 377 F HN 0.465 nan 8.300 nan 0.000 0.518 378 S N 1.683 117.060 115.700 -0.537 0.000 2.730 378 S HA 0.687 5.185 4.470 0.046 0.000 0.284 378 S C -2.752 171.565 174.600 -0.472 0.000 1.153 378 S CA -1.504 56.050 58.200 -1.077 0.000 0.995 378 S CB 1.456 63.474 63.200 -1.969 0.000 1.058 378 S HN 0.237 nan 8.310 nan 0.000 0.552 379 P HA 0.411 nan 4.420 nan 0.000 0.273 379 P C -0.881 176.186 177.300 -0.389 0.000 1.250 379 P CA -0.414 62.567 63.100 -0.198 0.000 0.793 379 P CB 0.213 31.919 31.700 0.010 0.000 1.011 380 A N 0.887 123.509 122.820 -0.329 0.000 2.286 380 A HA 0.703 5.051 4.320 0.046 0.000 0.286 380 A C -0.499 176.823 177.584 -0.436 0.000 1.097 380 A CA -0.100 51.649 52.037 -0.480 0.000 0.821 380 A CB -0.380 18.341 19.000 -0.463 0.000 1.076 380 A HN 0.563 nan 8.150 nan 0.000 0.490 381 F N -1.307 118.173 119.950 -0.784 0.000 2.685 381 F HA 0.838 5.385 4.527 0.034 0.000 0.315 381 F C -1.690 173.725 175.800 -0.642 0.000 1.126 381 F CA -1.348 56.317 58.000 -0.558 0.000 0.950 381 F CB 1.088 39.806 39.000 -0.469 0.000 1.360 381 F HN 0.469 nan 8.300 nan 0.000 0.469 382 Y N -0.694 119.483 120.300 -0.205 0.000 2.605 382 Y HA 0.454 5.040 4.550 0.061 0.000 0.343 382 Y C 1.252 177.227 175.900 0.124 0.000 1.036 382 Y CA -0.716 57.312 58.100 -0.121 0.000 1.065 382 Y CB 1.861 40.259 38.460 -0.104 0.000 1.288 382 Y HN 0.777 nan 8.280 nan 0.000 0.481 383 T N -3.018 111.743 114.554 0.346 0.000 3.023 383 T HA 0.198 4.576 4.350 0.046 0.000 0.266 383 T C 0.410 175.285 174.700 0.292 0.000 1.093 383 T CA 0.948 63.253 62.100 0.342 0.000 1.129 383 T CB -0.258 68.853 68.868 0.405 0.000 0.899 383 T HN 0.622 nan 8.240 nan 0.000 0.491 384 S N -0.926 114.957 115.700 0.304 0.000 2.661 384 S HA 0.592 5.090 4.470 0.046 0.000 0.268 384 S C 0.314 175.051 174.600 0.228 0.000 1.162 384 S CA -0.955 57.382 58.200 0.228 0.000 0.817 384 S CB 1.893 65.186 63.200 0.155 0.000 1.141 384 S HN 0.011 nan 8.310 nan 0.000 0.477 385 R N 0.062 120.560 120.500 -0.003 0.000 2.117 385 R HA 0.035 4.403 4.340 0.046 0.000 0.243 385 R C 0.300 176.246 176.300 -0.590 0.000 1.143 385 R CA 1.960 57.797 56.100 -0.438 0.000 0.968 385 R CB -0.733 29.133 30.300 -0.723 0.000 0.863 385 R HN 0.777 nan 8.270 nan 0.000 0.444 386 Y N -1.365 118.955 120.300 0.034 0.000 2.713 386 Y HA 0.431 5.027 4.550 0.075 0.000 0.269 386 Y C 0.890 176.827 175.900 0.062 0.000 1.106 386 Y CA -0.439 57.678 58.100 0.028 0.000 1.174 386 Y CB 0.764 39.217 38.460 -0.012 0.000 1.186 386 Y HN 0.110 nan 8.280 nan 0.000 0.555 387 G N -0.674 108.257 108.800 0.219 0.000 2.630 387 G HA2 0.186 4.174 3.960 0.046 0.000 0.223 387 G HA3 0.186 4.174 3.960 0.046 0.000 0.223 387 G C -1.012 174.000 174.900 0.186 0.000 1.434 387 G CA -0.499 44.693 45.100 0.153 0.000 1.057 387 G HN 0.159 nan 8.290 nan 0.000 0.570 388 Y N 0.012 120.437 120.300 0.209 0.000 2.411 388 Y HA 0.285 4.861 4.550 0.044 0.000 0.333 388 Y C 0.958 176.847 175.900 -0.018 0.000 1.186 388 Y CA 0.271 58.461 58.100 0.151 0.000 1.381 388 Y CB 0.879 39.443 38.460 0.173 0.000 1.273 388 Y HN 0.220 nan 8.280 nan 0.000 0.546 389 K N 4.395 124.796 120.400 0.001 0.000 2.211 389 K HA 0.598 4.946 4.320 0.046 0.000 0.275 389 K C -1.249 174.988 176.600 -0.605 0.000 1.024 389 K CA -0.296 55.661 56.287 -0.549 0.000 0.887 389 K CB 0.472 32.745 32.500 -0.379 0.000 1.084 389 K HN 0.751 nan 8.250 nan 0.000 0.463 390 M N 3.129 122.145 119.600 -0.973 0.000 2.618 390 M HA 0.457 4.965 4.480 0.046 0.000 0.281 390 M C -0.951 174.694 176.300 -1.092 0.000 1.267 390 M CA -0.913 53.745 55.300 -1.071 0.000 0.845 390 M CB 2.064 33.928 32.600 -1.227 0.000 1.732 390 M HN 0.891 nan 8.290 nan 0.000 0.461 391 C N -0.454 118.357 119.300 -0.816 0.000 3.336 391 C HA 0.889 5.376 4.460 0.046 0.000 0.339 391 C C -1.601 173.213 174.990 -0.293 0.000 1.468 391 C CA -1.037 57.680 59.018 -0.501 0.000 1.287 391 C CB 0.900 28.384 27.740 -0.428 0.000 1.682 391 C HN 0.952 nan 8.230 nan 0.000 0.451 392 L N 0.845 121.964 121.223 -0.173 0.000 2.301 392 L HA 0.768 5.136 4.340 0.046 0.000 0.264 392 L C -0.172 176.709 176.870 0.018 0.000 1.016 392 L CA -0.669 54.175 54.840 0.007 0.000 0.821 392 L CB 1.621 43.770 42.059 0.150 0.000 1.346 392 L HN 0.854 nan 8.230 nan 0.000 0.429 393 R N 1.403 122.010 120.500 0.178 0.000 2.574 393 R HA 0.647 5.015 4.340 0.046 0.000 0.288 393 R C -1.774 174.730 176.300 0.340 0.000 1.004 393 R CA -0.485 55.672 56.100 0.096 0.000 0.895 393 R CB 2.344 32.584 30.300 -0.100 0.000 1.191 393 R HN 0.656 nan 8.270 nan 0.000 0.444 394 I N 3.289 124.042 120.570 0.305 0.000 2.569 394 I HA 0.419 4.617 4.170 0.046 0.000 0.296 394 I C -1.568 174.659 176.117 0.182 0.000 1.028 394 I CA -1.004 60.501 61.300 0.342 0.000 1.082 394 I CB 1.614 39.784 38.000 0.284 0.000 1.264 394 I HN 0.662 nan 8.210 nan 0.000 0.429 395 Y N 6.952 127.353 120.300 0.168 0.000 2.402 395 Y HA 0.343 4.921 4.550 0.047 0.000 0.332 395 Y C 0.755 176.709 175.900 0.090 0.000 0.960 395 Y CA -0.690 57.476 58.100 0.110 0.000 1.228 395 Y CB 1.435 39.985 38.460 0.151 0.000 1.120 395 Y HN 0.478 nan 8.280 nan 0.000 0.491 396 L N 1.709 123.009 121.223 0.129 0.000 2.362 396 L HA -0.153 4.215 4.340 0.046 0.000 0.219 396 L C 1.184 178.108 176.870 0.089 0.000 1.134 396 L CA 1.274 56.159 54.840 0.075 0.000 0.807 396 L CB -0.026 41.983 42.059 -0.084 0.000 0.927 396 L HN 0.582 nan 8.230 nan 0.000 0.447 397 N N -0.009 118.763 118.700 0.120 0.000 2.291 397 N HA 0.250 5.018 4.740 0.046 0.000 0.244 397 N C 0.005 175.600 175.510 0.143 0.000 1.216 397 N CA 0.553 53.666 53.050 0.106 0.000 0.879 397 N CB 0.794 39.319 38.487 0.062 0.000 1.167 397 N HN 0.202 nan 8.380 nan 0.000 0.515 398 G N 0.731 109.651 108.800 0.199 0.000 2.692 398 G HA2 -0.092 3.896 3.960 0.046 0.000 0.686 398 G HA3 -0.092 3.896 3.960 0.046 0.000 0.686 398 G C -1.392 173.548 174.900 0.067 0.000 1.243 398 G CA -0.410 44.784 45.100 0.156 0.000 0.782 398 G HN 0.438 nan 8.290 nan 0.000 0.625 399 D N 0.016 120.377 120.400 -0.065 0.000 2.738 399 D HA 0.747 5.415 4.640 0.046 0.000 0.237 399 D C 1.165 177.404 176.300 -0.102 0.000 1.123 399 D CA 1.515 55.359 54.000 -0.260 0.000 0.856 399 D CB 1.387 41.724 40.800 -0.771 0.000 1.552 399 D HN 1.928 nan 8.370 nan 0.000 0.480 400 G N 1.983 110.724 108.800 -0.098 0.000 2.660 400 G HA2 -0.420 3.568 3.960 0.046 0.000 0.321 400 G HA3 -0.420 3.568 3.960 0.046 0.000 0.321 400 G C 1.299 176.179 174.900 -0.033 0.000 1.246 400 G CA 1.592 46.660 45.100 -0.052 0.000 1.000 400 G HN 1.081 nan 8.290 nan 0.000 0.550 401 T N -1.165 113.368 114.554 -0.036 0.000 2.977 401 T HA 0.225 4.602 4.350 0.046 0.000 0.271 401 T C 2.166 176.818 174.700 -0.079 0.000 1.105 401 T CA 1.813 63.883 62.100 -0.052 0.000 1.116 401 T CB -0.286 68.544 68.868 -0.063 0.000 0.878 401 T HN 1.713 nan 8.240 nan 0.000 0.509 402 G N 0.537 109.291 108.800 -0.075 0.000 3.088 402 G HA2 0.397 4.385 3.960 0.046 0.000 0.217 402 G HA3 0.397 4.385 3.960 0.046 0.000 0.217 402 G C 0.753 175.689 174.900 0.060 0.000 1.159 402 G CA -0.254 44.809 45.100 -0.062 0.000 0.760 402 G HN 0.881 nan 8.290 nan 0.000 0.550 403 R N 0.577 121.097 120.500 0.033 0.000 2.486 403 R HA 0.441 4.809 4.340 0.046 0.000 0.303 403 R C 1.622 177.964 176.300 0.071 0.000 0.958 403 R CA 0.695 56.826 56.100 0.051 0.000 1.077 403 R CB -1.116 29.200 30.300 0.026 0.000 0.921 403 R HN 1.485 nan 8.270 nan 0.000 0.406 404 G N 0.892 109.742 108.800 0.082 0.000 2.212 404 G HA2 -0.342 3.646 3.960 0.046 0.000 0.266 404 G HA3 -0.342 3.646 3.960 0.046 0.000 0.266 404 G C 1.134 176.085 174.900 0.085 0.000 0.978 404 G CA 1.680 46.824 45.100 0.072 0.000 0.632 404 G HN 1.948 nan 8.290 nan 0.000 0.537 405 T N -4.460 110.178 114.554 0.140 0.000 2.964 405 T HA 0.385 4.762 4.350 0.046 0.000 0.250 405 T C 0.686 175.462 174.700 0.126 0.000 0.982 405 T CA 0.802 62.998 62.100 0.160 0.000 0.959 405 T CB 0.488 69.522 68.868 0.277 0.000 1.141 405 T HN 0.624 nan 8.240 nan 0.000 0.494 406 H N -0.225 118.870 119.070 0.042 0.000 2.907 406 H HA 0.578 5.161 4.556 0.046 0.000 0.361 406 H C -1.330 174.051 175.328 0.089 0.000 1.194 406 H CA -1.094 54.985 56.048 0.052 0.000 1.152 406 H CB 2.698 32.486 29.762 0.042 0.000 1.867 406 H HN 0.099 nan 8.280 nan 0.000 0.561 407 L N 1.407 122.779 121.223 0.247 0.000 2.275 407 L HA 0.324 4.692 4.340 0.046 0.000 0.288 407 L C -0.619 176.412 176.870 0.268 0.000 1.046 407 L CA -0.255 54.729 54.840 0.241 0.000 0.805 407 L CB 0.761 42.961 42.059 0.235 0.000 1.193 407 L HN 0.422 nan 8.230 nan 0.000 0.426 408 S N 6.268 122.107 115.700 0.232 0.000 2.451 408 S HA 0.570 5.068 4.470 0.046 0.000 0.301 408 S C -0.595 174.017 174.600 0.021 0.000 1.116 408 S CA -0.544 57.707 58.200 0.086 0.000 1.093 408 S CB 1.512 64.787 63.200 0.125 0.000 1.017 408 S HN 0.578 nan 8.310 nan 0.000 0.482 409 L N 3.961 124.967 121.223 -0.362 0.000 2.356 409 L HA 0.659 5.027 4.340 0.046 0.000 0.277 409 L C -1.795 174.754 176.870 -0.536 0.000 0.996 409 L CA -0.605 54.036 54.840 -0.332 0.000 0.822 409 L CB 0.966 42.616 42.059 -0.682 0.000 1.256 409 L HN 0.595 nan 8.230 nan 0.000 0.413 410 F N 2.986 123.022 119.950 0.144 0.000 2.593 410 F HA 0.453 5.007 4.527 0.045 0.000 0.320 410 F C -0.388 175.571 175.800 0.265 0.000 1.060 410 F CA -0.686 57.429 58.000 0.192 0.000 0.940 410 F CB 1.715 40.803 39.000 0.147 0.000 1.268 410 F HN 0.191 nan 8.300 nan 0.000 0.475 411 F N 1.579 121.742 119.950 0.354 0.000 2.422 411 F HA 0.783 5.336 4.527 0.044 0.000 0.333 411 F C -1.034 174.836 175.800 0.116 0.000 1.095 411 F CA -1.028 57.124 58.000 0.254 0.000 1.038 411 F CB 1.212 40.455 39.000 0.404 0.000 1.156 411 F HN 0.126 nan 8.300 nan 0.000 0.483 412 V N 6.083 125.567 119.914 -0.717 0.000 2.525 412 V HA 0.355 4.503 4.120 0.046 0.000 0.299 412 V C -0.899 174.658 176.094 -0.895 0.000 1.034 412 V CA -0.937 61.011 62.300 -0.586 0.000 0.863 412 V CB 1.585 33.234 31.823 -0.290 0.000 0.999 412 V HN 0.593 nan 8.190 nan 0.000 0.423 413 V N 6.455 125.997 119.914 -0.620 0.000 2.406 413 V HA 0.453 4.600 4.120 0.046 0.000 0.272 413 V C 0.237 176.137 176.094 -0.323 0.000 1.043 413 V CA -0.100 61.913 62.300 -0.478 0.000 0.915 413 V CB 1.183 32.865 31.823 -0.235 0.000 0.988 413 V HN 0.811 nan 8.190 nan 0.000 0.466 414 M N 3.628 123.041 119.600 -0.313 0.000 2.573 414 M HA 0.477 4.985 4.480 0.046 0.000 0.309 414 M C 0.082 176.301 176.300 -0.136 0.000 1.202 414 M CA -0.723 54.425 55.300 -0.254 0.000 0.975 414 M CB 1.439 33.843 32.600 -0.327 0.000 1.600 414 M HN 0.413 nan 8.290 nan 0.000 0.479 415 K N 1.230 121.551 120.400 -0.132 0.000 2.363 415 K HA 0.272 4.620 4.320 0.046 0.000 0.289 415 K C -0.248 176.341 176.600 -0.019 0.000 1.063 415 K CA -0.115 56.124 56.287 -0.079 0.000 0.967 415 K CB 0.154 32.596 32.500 -0.098 0.000 0.987 415 K HN 0.826 nan 8.250 nan 0.000 0.473 416 G N 4.124 112.966 108.800 0.069 0.000 2.437 416 G HA2 0.276 4.264 3.960 0.046 0.000 0.319 416 G HA3 0.276 4.264 3.960 0.046 0.000 0.319 416 G C -1.998 172.981 174.900 0.131 0.000 1.158 416 G CA -1.563 43.616 45.100 0.132 0.000 0.899 416 G HN 0.487 nan 8.290 nan 0.000 0.502 417 P HA -0.012 nan 4.420 nan 0.000 0.226 417 P C 0.790 178.156 177.300 0.110 0.000 1.153 417 P CA 0.807 63.977 63.100 0.117 0.000 0.777 417 P CB 0.361 32.143 31.700 0.136 0.000 0.794 418 N N -1.191 117.595 118.700 0.143 0.000 2.238 418 N HA 0.033 4.801 4.740 0.046 0.000 0.235 418 N C 0.239 175.835 175.510 0.142 0.000 1.209 418 N CA -0.011 53.108 53.050 0.116 0.000 0.879 418 N CB 0.254 38.816 38.487 0.125 0.000 1.136 418 N HN 0.022 nan 8.380 nan 0.000 0.517 419 D N 1.790 122.311 120.400 0.202 0.000 2.190 419 D HA -0.117 4.551 4.640 0.046 0.000 0.200 419 D C 1.857 178.368 176.300 0.353 0.000 0.992 419 D CA 0.776 54.998 54.000 0.368 0.000 0.854 419 D CB 0.035 40.988 40.800 0.255 0.000 0.936 419 D HN 0.285 nan 8.370 nan 0.000 0.462 420 A N 0.178 123.102 122.820 0.172 0.000 2.070 420 A HA -0.085 4.263 4.320 0.046 0.000 0.220 420 A C 2.115 179.781 177.584 0.136 0.000 1.159 420 A CA 0.798 52.916 52.037 0.135 0.000 0.656 420 A CB -0.476 18.562 19.000 0.064 0.000 0.800 420 A HN 0.278 nan 8.150 nan 0.000 0.453 421 L N -0.930 120.357 121.223 0.107 0.000 2.585 421 L HA 0.190 4.558 4.340 0.046 0.000 0.226 421 L C -0.335 176.545 176.870 0.018 0.000 1.113 421 L CA -0.456 54.414 54.840 0.050 0.000 0.876 421 L CB -0.178 41.887 42.059 0.010 0.000 1.072 421 L HN 0.157 nan 8.230 nan 0.000 0.468 422 L N 0.300 121.546 121.223 0.037 0.000 2.375 422 L HA 0.522 4.890 4.340 0.046 0.000 0.268 422 L C 0.813 177.569 176.870 -0.190 0.000 1.058 422 L CA -0.083 54.637 54.840 -0.199 0.000 0.803 422 L CB 0.540 42.282 42.059 -0.528 0.000 1.212 422 L HN 0.012 nan 8.230 nan 0.000 0.451 423 R N 0.565 120.891 120.500 -0.290 0.000 2.390 423 R HA 0.545 4.913 4.340 0.046 0.000 0.291 423 R C -1.390 174.689 176.300 -0.369 0.000 1.070 423 R CA -0.316 55.690 56.100 -0.157 0.000 1.014 423 R CB -0.090 30.170 30.300 -0.066 0.000 1.007 423 R HN 0.631 nan 8.270 nan 0.000 0.466 424 W N 1.742 123.149 121.300 0.178 0.000 2.950 424 W HA 0.585 5.271 4.660 0.044 0.000 0.340 424 W C -1.554 175.048 176.519 0.138 0.000 1.139 424 W CA -1.660 55.806 57.345 0.202 0.000 1.188 424 W CB 1.459 31.032 29.460 0.188 0.000 1.426 424 W HN 0.692 nan 8.180 nan 0.000 0.531 425 P HA 0.166 nan 4.420 nan 0.000 0.274 425 P C -0.967 176.537 177.300 0.340 0.000 1.256 425 P CA -0.327 63.082 63.100 0.515 0.000 0.795 425 P CB 0.771 32.703 31.700 0.385 0.000 1.038 426 F N 1.598 121.726 119.950 0.297 0.000 2.543 426 F HA 0.134 4.688 4.527 0.044 0.000 0.375 426 F C 0.752 176.515 175.800 -0.061 0.000 1.075 426 F CA 0.186 58.159 58.000 -0.046 0.000 1.225 426 F CB 0.091 39.179 39.000 0.147 0.000 1.099 426 F HN 0.260 nan 8.300 nan 0.000 0.561 427 N N 3.648 121.882 118.700 -0.777 0.000 2.598 427 N HA 0.094 4.861 4.740 0.046 0.000 0.295 427 N C -1.481 173.635 175.510 -0.656 0.000 1.729 427 N CA -0.271 52.451 53.050 -0.546 0.000 0.877 427 N CB 0.115 38.436 38.487 -0.276 0.000 1.405 427 N HN 0.482 nan 8.380 nan 0.000 0.491 428 Q N 0.399 119.542 119.800 -1.095 0.000 2.245 428 Q HA 0.224 4.592 4.340 0.046 0.000 0.256 428 Q C -0.233 175.542 176.000 -0.375 0.000 0.942 428 Q CA -0.418 54.986 55.803 -0.664 0.000 0.896 428 Q CB 1.905 30.232 28.738 -0.685 0.000 1.272 428 Q HN 0.225 nan 8.270 nan 0.000 0.442 429 K N 1.018 121.265 120.400 -0.255 0.000 2.436 429 K HA 0.228 4.576 4.320 0.046 0.000 0.275 429 K C -0.912 175.508 176.600 -0.300 0.000 0.999 429 K CA -0.092 56.053 56.287 -0.236 0.000 0.980 429 K CB 0.529 32.927 32.500 -0.169 0.000 0.919 429 K HN 0.313 nan 8.250 nan 0.000 0.484 430 V N 3.681 123.269 119.914 -0.544 0.000 2.487 430 V HA 0.246 4.394 4.120 0.046 0.000 0.298 430 V C -0.590 175.124 176.094 -0.634 0.000 1.028 430 V CA -0.752 61.135 62.300 -0.689 0.000 0.860 430 V CB 1.972 33.089 31.823 -1.178 0.000 0.991 430 V HN 0.884 nan 8.190 nan 0.000 0.427 431 T N 6.569 120.941 114.554 -0.303 0.000 2.823 431 T HA 0.733 5.111 4.350 0.046 0.000 0.279 431 T C -0.528 174.142 174.700 -0.050 0.000 0.998 431 T CA -0.365 61.643 62.100 -0.154 0.000 0.994 431 T CB 1.155 69.984 68.868 -0.064 0.000 0.960 431 T HN 0.347 nan 8.240 nan 0.000 0.448 432 L N 3.504 124.749 121.223 0.036 0.000 2.362 432 L HA 0.730 5.098 4.340 0.046 0.000 0.271 432 L C -0.528 176.506 176.870 0.273 0.000 1.002 432 L CA -0.876 54.020 54.840 0.093 0.000 0.818 432 L CB 1.869 43.905 42.059 -0.038 0.000 1.298 432 L HN 0.463 nan 8.230 nan 0.000 0.420 433 M N 3.790 123.554 119.600 0.272 0.000 2.484 433 M HA 0.437 4.945 4.480 0.046 0.000 0.289 433 M C -1.582 174.937 176.300 0.364 0.000 1.206 433 M CA -0.638 54.874 55.300 0.353 0.000 0.892 433 M CB 3.131 35.809 32.600 0.130 0.000 1.712 433 M HN 0.291 nan 8.290 nan 0.000 0.462 434 L N 3.674 125.111 121.223 0.356 0.000 2.294 434 L HA 0.576 4.944 4.340 0.046 0.000 0.283 434 L C -1.467 175.563 176.870 0.268 0.000 1.015 434 L CA -0.285 54.718 54.840 0.272 0.000 0.831 434 L CB 0.887 43.039 42.059 0.157 0.000 1.217 434 L HN 0.653 nan 8.230 nan 0.000 0.420 435 L N 4.062 125.428 121.223 0.239 0.000 2.360 435 L HA 0.243 4.611 4.340 0.046 0.000 0.276 435 L C 0.091 177.224 176.870 0.439 0.000 1.121 435 L CA -0.379 54.605 54.840 0.239 0.000 0.845 435 L CB 0.528 42.592 42.059 0.009 0.000 1.143 435 L HN 0.624 nan 8.230 nan 0.000 0.452 436 D N 2.832 123.583 120.400 0.584 0.000 2.351 436 D HA 0.015 4.683 4.640 0.046 0.000 0.251 436 D C 0.680 176.992 176.300 0.021 0.000 1.137 436 D CA 0.082 54.095 54.000 0.022 0.000 0.879 436 D CB 1.120 41.798 40.800 -0.202 0.000 1.181 436 D HN 0.469 nan 8.370 nan 0.000 0.448 437 Q N 2.345 122.098 119.800 -0.079 0.000 2.482 437 Q HA 0.016 4.384 4.340 0.046 0.000 0.209 437 Q C 0.459 176.407 176.000 -0.086 0.000 0.961 437 Q CA 0.307 56.076 55.803 -0.057 0.000 0.945 437 Q CB 0.259 28.985 28.738 -0.019 0.000 1.012 437 Q HN 0.472 nan 8.270 nan 0.000 0.515 438 N N 0.735 119.360 118.700 -0.124 0.000 2.299 438 N HA -0.041 4.727 4.740 0.046 0.000 0.187 438 N C -0.028 175.417 175.510 -0.109 0.000 1.099 438 N CA 0.216 53.197 53.050 -0.115 0.000 0.867 438 N CB 0.321 38.726 38.487 -0.136 0.000 0.974 438 N HN 0.192 nan 8.380 nan 0.000 0.477 439 N N -0.183 118.454 118.700 -0.105 0.000 2.747 439 N HA -0.269 4.499 4.740 0.046 0.000 0.249 439 N C 0.795 176.161 175.510 -0.240 0.000 1.107 439 N CA 1.145 54.123 53.050 -0.121 0.000 0.707 439 N CB -1.096 37.375 38.487 -0.027 0.000 1.054 439 N HN 0.425 nan 8.380 nan 0.000 0.555 440 R N -0.766 119.574 120.500 -0.266 0.000 2.072 440 R HA 0.585 4.952 4.340 0.046 0.000 0.214 440 R C 1.287 177.428 176.300 -0.265 0.000 1.168 440 R CA 1.736 57.706 56.100 -0.216 0.000 1.020 440 R CB -0.824 29.381 30.300 -0.158 0.000 0.914 440 R HN 0.799 nan 8.270 nan 0.000 0.449 441 E N 2.235 122.271 120.200 -0.274 0.000 2.373 441 E HA 0.520 4.898 4.350 0.046 0.000 0.251 441 E C -1.177 175.377 176.600 -0.076 0.000 0.923 441 E CA -0.787 55.507 56.400 -0.178 0.000 0.798 441 E CB 0.119 29.788 29.700 -0.053 0.000 1.303 441 E HN 0.611 nan 8.360 nan 0.000 0.412 442 H N -0.002 119.133 119.070 0.107 0.000 2.546 442 H HA 0.526 5.111 4.556 0.049 0.000 0.365 442 H C 0.263 175.658 175.328 0.112 0.000 1.220 442 H CA -0.767 55.384 56.048 0.172 0.000 1.386 442 H CB 1.674 31.501 29.762 0.109 0.000 1.510 442 H HN 0.364 nan 8.280 nan 0.000 0.591 443 V N 2.790 122.819 119.914 0.192 0.000 2.439 443 V HA 0.318 4.465 4.120 0.046 0.000 0.282 443 V C 0.457 176.540 176.094 -0.020 0.000 1.039 443 V CA -0.327 61.921 62.300 -0.086 0.000 0.913 443 V CB 1.264 32.855 31.823 -0.387 0.000 0.983 443 V HN 0.550 nan 8.190 nan 0.000 0.460 444 I N 3.146 123.683 120.570 -0.055 0.000 3.006 444 I HA 0.716 4.914 4.170 0.046 0.000 0.306 444 I C -1.990 174.178 176.117 0.084 0.000 1.250 444 I CA -0.263 61.087 61.300 0.083 0.000 0.996 444 I CB 2.635 40.697 38.000 0.104 0.000 1.261 444 I HN 0.704 nan 8.210 nan 0.000 0.442 445 D N 3.645 124.177 120.400 0.220 0.000 2.648 445 D HA 0.833 5.501 4.640 0.046 0.000 0.244 445 D C -1.860 174.533 176.300 0.154 0.000 1.244 445 D CA -0.033 54.090 54.000 0.205 0.000 0.772 445 D CB 2.527 43.523 40.800 0.327 0.000 1.379 445 D HN 0.890 nan 8.370 nan 0.000 0.428 446 A N 0.718 123.601 122.820 0.106 0.000 2.604 446 A HA 0.772 5.120 4.320 0.046 0.000 0.295 446 A C -1.775 175.835 177.584 0.044 0.000 1.067 446 A CA -0.745 51.268 52.037 -0.041 0.000 0.683 446 A CB 0.929 19.888 19.000 -0.069 0.000 1.281 446 A HN 0.678 nan 8.150 nan 0.000 0.407 447 F N -1.064 118.883 119.950 -0.004 0.000 2.668 447 F HA 0.831 5.387 4.527 0.047 0.000 0.309 447 F C -0.645 175.108 175.800 -0.078 0.000 1.117 447 F CA -1.089 56.897 58.000 -0.024 0.000 0.951 447 F CB 1.270 40.272 39.000 0.003 0.000 1.323 447 F HN 0.574 nan 8.300 nan 0.000 0.451 448 R N 1.547 122.179 120.500 0.221 0.000 2.407 448 R HA 0.529 4.897 4.340 0.046 0.000 0.303 448 R C -2.647 173.694 176.300 0.068 0.000 0.981 448 R CA -1.665 54.471 56.100 0.059 0.000 0.905 448 R CB 1.370 31.657 30.300 -0.022 0.000 1.099 448 R HN 0.396 nan 8.270 nan 0.000 0.459 449 P HA -0.111 nan 4.420 nan 0.000 0.266 449 P C -0.793 176.245 177.300 -0.436 0.000 1.193 449 P CA 0.125 62.835 63.100 -0.650 0.000 0.770 449 P CB 0.461 31.579 31.700 -0.970 0.000 0.836 450 D N 2.427 122.589 120.400 -0.395 0.000 2.411 450 D HA 0.024 4.692 4.640 0.046 0.000 0.225 450 D C 0.843 177.180 176.300 0.062 0.000 1.156 450 D CA -0.127 53.844 54.000 -0.049 0.000 0.874 450 D CB 0.197 41.052 40.800 0.091 0.000 1.034 450 D HN -0.072 nan 8.370 nan 0.000 0.502 451 V N 3.266 123.193 119.914 0.021 0.000 3.026 451 V HA -0.187 3.961 4.120 0.046 0.000 0.265 451 V C 2.312 178.498 176.094 0.154 0.000 1.121 451 V CA 2.174 64.535 62.300 0.102 0.000 1.142 451 V CB -1.033 30.819 31.823 0.048 0.000 0.730 451 V HN 0.777 nan 8.190 nan 0.000 0.503 452 T N -4.014 110.620 114.554 0.133 0.000 3.057 452 T HA 0.049 4.427 4.350 0.046 0.000 0.254 452 T C 1.127 175.912 174.700 0.142 0.000 1.094 452 T CA 0.661 62.831 62.100 0.117 0.000 1.088 452 T CB 0.082 68.997 68.868 0.079 0.000 0.934 452 T HN 0.328 nan 8.240 nan 0.000 0.497 453 S N 1.820 117.645 115.700 0.209 0.000 2.564 453 S HA 0.266 4.764 4.470 0.046 0.000 0.278 453 S C 1.657 176.356 174.600 0.166 0.000 1.333 453 S CA -0.043 58.277 58.200 0.199 0.000 1.048 453 S CB 0.758 64.128 63.200 0.283 0.000 0.900 453 S HN 0.573 nan 8.310 nan 0.000 0.505 454 S N 3.651 119.390 115.700 0.065 0.000 2.442 454 S HA -0.083 4.415 4.470 0.046 0.000 0.236 454 S C 1.784 176.353 174.600 -0.051 0.000 1.007 454 S CA 1.228 59.437 58.200 0.015 0.000 0.965 454 S CB -0.495 62.694 63.200 -0.017 0.000 0.773 454 S HN 0.627 nan 8.310 nan 0.000 0.504 455 S N 1.119 116.735 115.700 -0.140 0.000 2.419 455 S HA 0.109 4.606 4.470 0.046 0.000 0.233 455 S C 0.680 174.916 174.600 -0.607 0.000 1.016 455 S CA 1.013 58.953 58.200 -0.434 0.000 0.974 455 S CB -0.410 62.395 63.200 -0.659 0.000 0.786 455 S HN 0.719 nan 8.310 nan 0.000 0.492 456 F N 1.005 121.060 119.950 0.174 0.000 2.639 456 F HA 0.338 4.891 4.527 0.045 0.000 0.302 456 F C 0.900 176.920 175.800 0.366 0.000 1.097 456 F CA -0.503 57.676 58.000 0.299 0.000 1.294 456 F CB 0.176 39.382 39.000 0.343 0.000 1.027 456 F HN -0.037 nan 8.300 nan 0.000 0.550 457 Q N 0.846 120.817 119.800 0.285 0.000 2.249 457 Q HA 0.226 4.593 4.340 0.046 0.000 0.226 457 Q C 0.338 176.308 176.000 -0.051 0.000 0.983 457 Q CA -0.700 55.229 55.803 0.210 0.000 0.930 457 Q CB 0.820 29.600 28.738 0.071 0.000 1.193 457 Q HN 0.250 nan 8.270 nan 0.000 0.508 458 R N 1.614 121.848 120.500 -0.442 0.000 2.458 458 R HA 0.124 4.492 4.340 0.046 0.000 0.303 458 R C -2.121 173.789 176.300 -0.650 0.000 1.013 458 R CA -1.117 54.176 56.100 -1.344 0.000 1.026 458 R CB -0.136 29.296 30.300 -1.447 0.000 0.948 458 R HN 0.242 nan 8.270 nan 0.000 0.417 459 P HA -0.079 nan 4.420 nan 0.000 0.266 459 P C -0.230 176.926 177.300 -0.241 0.000 1.195 459 P CA -0.102 62.818 63.100 -0.299 0.000 0.768 459 P CB 0.948 32.507 31.700 -0.236 0.000 0.838 460 V N 1.926 121.735 119.914 -0.175 0.000 3.307 460 V HA 0.086 4.234 4.120 0.046 0.000 0.244 460 V C 0.785 176.810 176.094 -0.114 0.000 1.196 460 V CA 0.899 63.118 62.300 -0.135 0.000 1.132 460 V CB -0.487 31.270 31.823 -0.110 0.000 0.875 460 V HN 0.499 nan 8.190 nan 0.000 0.468 461 N N 0.357 118.985 118.700 -0.120 0.000 2.530 461 N HA 0.135 4.903 4.740 0.046 0.000 0.283 461 N C 0.708 176.140 175.510 -0.131 0.000 1.238 461 N CA -0.206 52.776 53.050 -0.112 0.000 0.971 461 N CB 0.915 39.338 38.487 -0.106 0.000 1.195 461 N HN 0.053 nan 8.380 nan 0.000 0.583 462 D N 0.136 120.455 120.400 -0.136 0.000 2.218 462 D HA -0.080 4.588 4.640 0.046 0.000 0.204 462 D C -0.263 175.917 176.300 -0.200 0.000 0.976 462 D CA 1.300 55.203 54.000 -0.160 0.000 0.853 462 D CB 0.383 41.081 40.800 -0.170 0.000 0.939 462 D HN 0.364 nan 8.370 nan 0.000 0.481 463 M N 0.199 119.679 119.600 -0.200 0.000 2.421 463 M HA 0.235 4.743 4.480 0.046 0.000 0.287 463 M C -0.735 175.460 176.300 -0.176 0.000 1.183 463 M CA -0.909 54.259 55.300 -0.220 0.000 0.916 463 M CB 2.400 34.839 32.600 -0.267 0.000 1.701 463 M HN -0.300 nan 8.290 nan 0.000 0.470 464 N N 1.102 119.690 118.700 -0.187 0.000 2.364 464 N HA 0.450 5.218 4.740 0.046 0.000 0.264 464 N C -0.553 174.866 175.510 -0.151 0.000 1.263 464 N CA -0.345 52.603 53.050 -0.170 0.000 0.959 464 N CB 0.742 39.108 38.487 -0.201 0.000 1.204 464 N HN 0.509 nan 8.380 nan 0.000 0.550 465 I N 1.205 121.689 120.570 -0.144 0.000 2.618 465 I HA 0.025 4.222 4.170 0.046 0.000 0.284 465 I C 0.999 177.024 176.117 -0.154 0.000 1.146 465 I CA -0.413 60.812 61.300 -0.126 0.000 1.425 465 I CB -0.527 37.403 38.000 -0.116 0.000 1.383 465 I HN 0.417 nan 8.210 nan 0.000 0.562 466 A N 6.254 129.000 122.820 -0.122 0.000 2.425 466 A HA 0.504 4.852 4.320 0.046 0.000 0.242 466 A C 0.316 177.883 177.584 -0.029 0.000 1.077 466 A CA -0.151 51.843 52.037 -0.072 0.000 0.781 466 A CB 0.252 19.231 19.000 -0.035 0.000 1.020 466 A HN 0.855 nan 8.150 nan 0.000 0.494 467 S N 0.212 116.018 115.700 0.176 0.000 2.541 467 S HA 0.893 5.391 4.470 0.046 0.000 0.271 467 S C -0.010 174.819 174.600 0.381 0.000 1.133 467 S CA 0.040 58.410 58.200 0.284 0.000 0.876 467 S CB 1.559 64.806 63.200 0.078 0.000 1.105 467 S HN 2.327 nan 8.310 nan 0.000 0.470 468 G N 0.023 108.969 108.800 0.244 0.000 2.401 468 G HA2 0.269 4.257 3.960 0.046 0.000 0.068 468 G HA3 0.269 4.257 3.960 0.046 0.000 0.068 468 G C -1.410 173.397 174.900 -0.155 0.000 0.911 468 G CA 0.242 45.322 45.100 -0.033 0.000 1.242 468 G HN 1.287 nan 8.290 nan 0.000 0.504 469 C N 3.229 122.321 119.300 -0.347 0.000 2.409 469 C HA 0.517 5.005 4.460 0.046 0.000 0.297 469 C C -0.829 173.928 174.990 -0.387 0.000 1.083 469 C CA -0.666 58.220 59.018 -0.219 0.000 1.515 469 C CB 1.373 29.176 27.740 0.104 0.000 1.869 469 C HN 0.548 nan 8.230 nan 0.000 0.413 470 P HA -0.096 nan 4.420 nan 0.000 0.218 470 P C 0.517 177.758 177.300 -0.097 0.000 1.149 470 P CA 1.296 64.312 63.100 -0.140 0.000 0.817 470 P CB 0.404 32.112 31.700 0.014 0.000 0.785 471 L N -1.420 119.735 121.223 -0.113 0.000 3.034 471 L HA 0.231 4.599 4.340 0.046 0.000 0.245 471 L C 1.736 178.664 176.870 0.096 0.000 1.295 471 L CA -0.589 54.119 54.840 -0.219 0.000 1.068 471 L CB -0.676 41.156 42.059 -0.378 0.000 1.426 471 L HN -0.204 nan 8.230 nan 0.000 0.531 472 F N 0.877 120.822 119.950 -0.009 0.000 2.043 472 F HA -0.199 4.356 4.527 0.048 0.000 0.297 472 F C 1.035 176.879 175.800 0.074 0.000 1.121 472 F CA 0.878 58.890 58.000 0.020 0.000 1.199 472 F CB 0.159 39.149 39.000 -0.018 0.000 0.968 472 F HN 0.273 nan 8.300 nan 0.000 0.478 473 C N 1.128 120.479 119.300 0.085 0.000 2.608 473 C HA 0.500 4.988 4.460 0.046 0.000 0.325 473 C C -2.703 172.221 174.990 -0.109 0.000 1.147 473 C CA -1.899 57.044 59.018 -0.125 0.000 1.359 473 C CB 0.976 28.582 27.740 -0.223 0.000 1.912 473 C HN 0.084 nan 8.230 nan 0.000 0.466 474 P HA 0.078 nan 4.420 nan 0.000 0.267 474 P C 0.693 177.841 177.300 -0.254 0.000 1.205 474 P CA 0.184 62.938 63.100 -0.576 0.000 0.765 474 P CB 0.734 32.173 31.700 -0.435 0.000 0.828 475 V N 2.562 122.369 119.914 -0.178 0.000 2.594 475 V HA -0.250 3.897 4.120 0.046 0.000 0.253 475 V C 2.226 178.301 176.094 -0.032 0.000 1.069 475 V CA 2.580 64.857 62.300 -0.039 0.000 1.082 475 V CB -1.277 30.551 31.823 0.009 0.000 0.680 475 V HN 0.692 nan 8.190 nan 0.000 0.469 476 S N 0.213 115.870 115.700 -0.071 0.000 2.338 476 S HA -0.274 4.224 4.470 0.046 0.000 0.218 476 S C 1.931 176.516 174.600 -0.026 0.000 1.032 476 S CA 1.610 59.787 58.200 -0.039 0.000 0.999 476 S CB -0.417 62.752 63.200 -0.051 0.000 0.905 476 S HN 0.576 nan 8.310 nan 0.000 0.439 477 K N 1.305 121.669 120.400 -0.060 0.000 1.974 477 K HA -0.251 4.097 4.320 0.046 0.000 0.232 477 K C 1.511 178.132 176.600 0.035 0.000 1.027 477 K CA 2.047 58.316 56.287 -0.029 0.000 1.049 477 K CB -0.666 31.771 32.500 -0.105 0.000 0.732 477 K HN 0.676 nan 8.250 nan 0.000 0.452 478 M N -0.983 118.603 119.600 -0.023 0.000 1.703 478 M HA 0.252 4.760 4.480 0.046 0.000 0.160 478 M C 1.076 177.416 176.300 0.066 0.000 1.205 478 M CA 1.547 56.904 55.300 0.095 0.000 0.775 478 M CB -0.334 32.208 32.600 -0.096 0.000 1.051 478 M HN 0.658 nan 8.290 nan 0.000 0.417 479 E N -1.343 118.890 120.200 0.054 0.000 3.966 479 E HA -0.263 4.115 4.350 0.046 0.000 0.204 479 E C 1.506 178.160 176.600 0.090 0.000 1.215 479 E CA 3.222 59.688 56.400 0.109 0.000 2.203 479 E CB -2.676 27.127 29.700 0.171 0.000 1.837 479 E HN 1.680 nan 8.360 nan 0.000 0.327 480 A N 2.055 124.920 122.820 0.074 0.000 3.185 480 A HA 0.384 4.732 4.320 0.046 0.000 0.161 480 A C 2.268 179.877 177.584 0.042 0.000 0.867 480 A CA 3.859 55.928 52.037 0.053 0.000 1.131 480 A CB -1.316 17.706 19.000 0.037 0.000 0.830 480 A HN 2.155 nan 8.150 nan 0.000 0.548 481 K N -1.550 118.869 120.400 0.032 0.000 3.018 481 K HA 0.449 4.796 4.320 0.046 0.000 0.341 481 K C 0.531 177.146 176.600 0.025 0.000 1.018 481 K CA 0.699 56.997 56.287 0.019 0.000 1.146 481 K CB -1.054 31.453 32.500 0.011 0.000 1.160 481 K HN 1.246 nan 8.250 nan 0.000 0.471 482 N N -3.051 115.650 118.700 0.002 0.000 6.421 482 N HA -0.174 4.594 4.740 0.046 0.000 0.407 482 N C -0.086 175.362 175.510 -0.104 0.000 1.062 482 N CA 1.050 54.084 53.050 -0.026 0.000 1.900 482 N CB -0.983 37.573 38.487 0.115 0.000 0.733 482 N HN 0.974 nan 8.380 nan 0.000 0.487 483 S N -1.915 113.619 115.700 -0.277 0.000 2.651 483 S HA 0.337 4.835 4.470 0.046 0.000 0.246 483 S C 0.205 174.587 174.600 -0.364 0.000 1.039 483 S CA -0.488 57.540 58.200 -0.286 0.000 1.013 483 S CB -0.262 62.772 63.200 -0.276 0.000 0.861 483 S HN 0.552 nan 8.310 nan 0.000 0.485 484 Y N 0.713 120.984 120.300 -0.049 0.000 2.397 484 Y HA 0.335 4.912 4.550 0.045 0.000 0.292 484 Y C 0.818 176.643 175.900 -0.126 0.000 1.115 484 Y CA -0.077 57.990 58.100 -0.054 0.000 1.208 484 Y CB 0.395 38.816 38.460 -0.065 0.000 1.046 484 Y HN 0.214 nan 8.280 nan 0.000 0.552 485 V N 1.936 121.813 119.914 -0.062 0.000 2.370 485 V HA 0.439 4.586 4.120 0.046 0.000 0.283 485 V C -0.395 175.640 176.094 -0.099 0.000 1.023 485 V CA -0.807 61.373 62.300 -0.200 0.000 0.857 485 V CB 1.422 33.054 31.823 -0.318 0.000 0.985 485 V HN 0.102 nan 8.190 nan 0.000 0.443 486 R N 3.137 123.597 120.500 -0.067 0.000 2.604 486 R HA 0.364 4.732 4.340 0.046 0.000 0.281 486 R C -0.998 175.298 176.300 -0.006 0.000 1.020 486 R CA -0.539 55.549 56.100 -0.020 0.000 0.899 486 R CB 1.440 31.744 30.300 0.008 0.000 1.205 486 R HN 0.751 nan 8.270 nan 0.000 0.450 487 D N 3.088 123.489 120.400 0.002 0.000 2.697 487 D HA -0.214 4.454 4.640 0.046 0.000 0.235 487 D C -0.405 175.898 176.300 0.005 0.000 1.167 487 D CA 1.935 55.941 54.000 0.010 0.000 0.656 487 D CB -0.741 40.072 40.800 0.022 0.000 1.025 487 D HN 0.895 nan 8.370 nan 0.000 0.419 488 D N -1.890 118.515 120.400 0.009 0.000 2.751 488 D HA -0.221 4.447 4.640 0.046 0.000 0.233 488 D C -0.522 175.789 176.300 0.019 0.000 1.149 488 D CA 1.543 55.568 54.000 0.041 0.000 0.682 488 D CB -0.750 40.084 40.800 0.056 0.000 1.068 488 D HN 0.709 nan 8.370 nan 0.000 0.429 489 A N -0.510 122.261 122.820 -0.082 0.000 2.606 489 A HA 0.768 5.116 4.320 0.046 0.000 0.293 489 A C -0.364 177.029 177.584 -0.318 0.000 1.082 489 A CA -0.461 51.465 52.037 -0.185 0.000 0.685 489 A CB 1.316 20.180 19.000 -0.227 0.000 1.284 489 A HN 0.638 nan 8.150 nan 0.000 0.408 490 I N -2.613 117.698 120.570 -0.432 0.000 3.042 490 I HA 0.911 5.109 4.170 0.046 0.000 0.310 490 I C -1.655 174.136 176.117 -0.543 0.000 1.117 490 I CA -1.107 59.974 61.300 -0.365 0.000 1.003 490 I CB 2.209 40.008 38.000 -0.335 0.000 1.228 490 I HN 0.420 nan 8.210 nan 0.000 0.443 491 F N 4.082 123.976 119.950 -0.094 0.000 2.477 491 F HA 0.588 5.140 4.527 0.042 0.000 0.335 491 F C -0.285 175.491 175.800 -0.041 0.000 1.130 491 F CA -0.697 57.254 58.000 -0.082 0.000 0.948 491 F CB 1.777 40.740 39.000 -0.062 0.000 1.154 491 F HN 0.162 nan 8.300 nan 0.000 0.439 492 I N 3.336 123.964 120.570 0.096 0.000 2.412 492 I HA 0.392 4.590 4.170 0.046 0.000 0.296 492 I C -0.375 175.836 176.117 0.158 0.000 0.987 492 I CA -0.816 60.572 61.300 0.146 0.000 1.180 492 I CB 1.852 39.956 38.000 0.175 0.000 1.340 492 I HN 0.582 nan 8.210 nan 0.000 0.455 493 K N 4.408 124.882 120.400 0.124 0.000 2.371 493 K HA 0.832 5.180 4.320 0.046 0.000 0.251 493 K C -1.453 175.196 176.600 0.083 0.000 0.934 493 K CA -0.506 55.814 56.287 0.055 0.000 0.798 493 K CB 2.470 34.962 32.500 -0.013 0.000 1.204 493 K HN 0.750 nan 8.250 nan 0.000 0.427 494 A N 4.491 127.347 122.820 0.060 0.000 2.386 494 A HA 0.720 5.068 4.320 0.046 0.000 0.311 494 A C -1.139 176.470 177.584 0.041 0.000 1.068 494 A CA -0.840 51.251 52.037 0.090 0.000 0.743 494 A CB 0.788 19.913 19.000 0.208 0.000 1.258 494 A HN 0.700 nan 8.150 nan 0.000 0.429 495 I N 2.412 123.017 120.570 0.058 0.000 2.468 495 I HA 0.282 4.479 4.170 0.046 0.000 0.284 495 I C -0.968 175.186 176.117 0.062 0.000 1.038 495 I CA -0.737 60.597 61.300 0.056 0.000 1.083 495 I CB 2.061 40.072 38.000 0.019 0.000 1.223 495 I HN 0.301 nan 8.210 nan 0.000 0.443 496 V N 5.171 125.176 119.914 0.151 0.000 2.348 496 V HA 0.128 4.276 4.120 0.046 0.000 0.270 496 V C 0.378 176.520 176.094 0.079 0.000 1.037 496 V CA -0.511 61.868 62.300 0.132 0.000 0.872 496 V CB 1.280 33.287 31.823 0.307 0.000 1.002 496 V HN 0.689 nan 8.190 nan 0.000 0.464 497 D N 4.328 124.724 120.400 -0.006 0.000 2.493 497 D HA 0.031 4.699 4.640 0.046 0.000 0.240 497 D C 0.555 176.849 176.300 -0.010 0.000 1.142 497 D CA 0.127 54.116 54.000 -0.020 0.000 0.872 497 D CB 1.190 41.950 40.800 -0.067 0.000 1.173 497 D HN 0.500 nan 8.370 nan 0.000 0.467 498 L N 3.117 124.350 121.223 0.016 0.000 2.700 498 L HA 0.081 4.449 4.340 0.046 0.000 0.234 498 L C 0.882 177.753 176.870 0.002 0.000 1.156 498 L CA -0.200 54.658 54.840 0.030 0.000 0.946 498 L CB 0.052 42.151 42.059 0.066 0.000 1.216 498 L HN 0.265 nan 8.230 nan 0.000 0.493 499 T N 1.261 115.799 114.554 -0.026 0.000 2.792 499 T HA 0.229 4.607 4.350 0.046 0.000 0.286 499 T C 1.252 175.928 174.700 -0.040 0.000 0.970 499 T CA 1.189 63.269 62.100 -0.032 0.000 1.187 499 T CB 0.641 69.481 68.868 -0.046 0.000 0.915 499 T HN 0.662 nan 8.240 nan 0.000 0.529 500 G N 2.784 111.571 108.800 -0.022 0.000 2.176 500 G HA2 -0.187 3.801 3.960 0.046 0.000 0.232 500 G HA3 -0.187 3.801 3.960 0.046 0.000 0.232 500 G C 0.057 174.954 174.900 -0.006 0.000 0.986 500 G CA -0.217 44.869 45.100 -0.023 0.000 0.643 500 G HN 0.628 nan 8.290 nan 0.000 0.522 501 L N 0.000 121.230 121.223 0.012 0.000 2.949 501 L HA 0.000 4.368 4.340 0.046 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 0.079 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502