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_G 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 0.000 177.588 177.584 0.007 0.000 1.274 334 A CA 0.000 52.040 52.037 0.005 0.000 0.836 334 A CB 0.000 19.002 19.000 0.004 0.000 0.831 335 M N 0.273 119.877 119.600 0.007 0.000 2.337 335 M HA 0.416 4.896 4.480 0.001 0.000 0.261 335 M C 1.961 178.267 176.300 0.010 0.000 1.067 335 M CA 3.030 58.335 55.300 0.008 0.000 1.074 335 M CB -1.752 30.853 32.600 0.008 0.000 1.395 335 M HN 1.765 nan 8.290 nan 0.000 0.431 336 A N -1.046 121.779 122.820 0.009 0.000 2.312 336 A HA 0.422 4.743 4.320 0.001 0.000 0.215 336 A C 1.776 179.367 177.584 0.011 0.000 1.256 336 A CA 1.293 53.337 52.037 0.011 0.000 0.966 336 A CB -0.935 18.071 19.000 0.011 0.000 1.053 336 A HN 0.741 nan 8.150 nan 0.000 0.510 337 D N 0.276 120.681 120.400 0.009 0.000 2.117 337 D HA -0.098 4.543 4.640 0.001 0.000 0.197 337 D C 1.831 178.138 176.300 0.011 0.000 0.987 337 D CA 1.752 55.757 54.000 0.008 0.000 0.829 337 D CB -0.436 40.367 40.800 0.004 0.000 0.961 337 D HN 0.343 nan 8.370 nan 0.000 0.460 338 L N 0.590 121.821 121.223 0.012 0.000 2.201 338 L HA 0.101 4.441 4.340 0.001 0.000 0.212 338 L C 2.657 179.539 176.870 0.020 0.000 1.105 338 L CA 2.651 57.500 54.840 0.016 0.000 0.775 338 L CB -0.715 41.352 42.059 0.014 0.000 0.913 338 L HN 0.421 nan 8.230 nan 0.000 0.440 339 E N -1.003 119.210 120.200 0.020 0.000 2.046 339 E HA -0.155 4.196 4.350 0.001 0.000 0.190 339 E C 2.192 178.809 176.600 0.029 0.000 0.982 339 E CA 1.651 58.066 56.400 0.025 0.000 0.800 339 E CB -1.258 28.456 29.700 0.024 0.000 0.756 339 E HN 0.656 nan 8.360 nan 0.000 0.449 340 Q N -0.106 119.709 119.800 0.024 0.000 2.197 340 Q HA -0.289 4.051 4.340 0.001 0.000 0.211 340 Q C 2.581 178.598 176.000 0.029 0.000 0.993 340 Q CA 4.129 59.946 55.803 0.024 0.000 0.883 340 Q CB -1.615 27.131 28.738 0.014 0.000 0.916 340 Q HN 0.923 nan 8.270 nan 0.000 0.418 341 K N -0.290 120.127 120.400 0.029 0.000 2.103 341 K HA 0.206 4.526 4.320 0.001 0.000 0.204 341 K C 2.474 179.102 176.600 0.047 0.000 1.052 341 K CA 1.207 57.515 56.287 0.036 0.000 0.945 341 K CB -0.886 31.632 32.500 0.031 0.000 0.722 341 K HN 0.538 nan 8.250 nan 0.000 0.443 342 V N 1.015 120.955 119.914 0.043 0.000 2.407 342 V HA -0.221 3.899 4.120 0.001 0.000 0.248 342 V C 2.498 178.629 176.094 0.061 0.000 1.055 342 V CA 1.620 63.950 62.300 0.049 0.000 1.049 342 V CB -0.439 31.408 31.823 0.041 0.000 0.662 342 V HN 0.434 nan 8.190 nan 0.000 0.455 343 L N 0.436 121.695 121.223 0.060 0.000 2.072 343 L HA -0.033 4.308 4.340 0.001 0.000 0.205 343 L C 2.853 179.774 176.870 0.086 0.000 1.079 343 L CA 2.245 57.129 54.840 0.073 0.000 0.752 343 L CB -1.420 40.680 42.059 0.069 0.000 0.906 343 L HN 0.479 nan 8.230 nan 0.000 0.436 344 E N -0.080 120.165 120.200 0.074 0.000 2.035 344 E HA -0.315 4.036 4.350 0.001 0.000 0.204 344 E C 2.093 178.762 176.600 0.115 0.000 1.025 344 E CA 2.376 58.824 56.400 0.079 0.000 0.835 344 E CB -0.965 28.772 29.700 0.062 0.000 0.764 344 E HN 0.540 nan 8.360 nan 0.000 0.457 345 M N -0.292 119.377 119.600 0.116 0.000 2.117 345 M HA -0.093 4.387 4.480 0.001 0.000 0.262 345 M C 2.524 178.915 176.300 0.152 0.000 1.065 345 M CA 2.039 57.427 55.300 0.146 0.000 1.114 345 M CB -0.181 32.487 32.600 0.113 0.000 1.361 345 M HN 0.566 nan 8.290 nan 0.000 0.408 346 E N 0.656 120.929 120.200 0.121 0.000 2.097 346 E HA -0.234 4.117 4.350 0.001 0.000 0.196 346 E C 1.736 178.422 176.600 0.143 0.000 1.000 346 E CA 1.616 58.086 56.400 0.117 0.000 0.804 346 E CB 0.003 29.761 29.700 0.096 0.000 0.740 346 E HN 0.528 nan 8.360 nan 0.000 0.454 347 A N 0.700 123.618 122.820 0.163 0.000 2.218 347 A HA 0.070 4.391 4.320 0.001 0.000 0.209 347 A C 1.045 178.793 177.584 0.273 0.000 1.168 347 A CA 0.411 52.578 52.037 0.216 0.000 0.804 347 A CB -0.146 19.000 19.000 0.244 0.000 0.834 347 A HN 0.318 nan 8.150 nan 0.000 0.482 348 S N 0.737 116.568 115.700 0.220 0.000 2.562 348 S HA 0.423 4.894 4.470 0.001 0.000 0.281 348 S C 0.204 174.893 174.600 0.148 0.000 1.333 348 S CA 0.301 58.605 58.200 0.175 0.000 1.052 348 S CB 0.549 63.854 63.200 0.174 0.000 0.884 348 S HN 0.746 nan 8.310 nan 0.000 0.506 349 T N -0.182 114.398 114.554 0.042 0.000 2.907 349 T HA 0.603 4.953 4.350 0.001 0.000 0.292 349 T C -0.945 173.662 174.700 -0.154 0.000 1.043 349 T CA -0.762 61.396 62.100 0.097 0.000 1.003 349 T CB 0.979 69.959 68.868 0.186 0.000 1.084 349 T HN 0.610 nan 8.240 nan 0.000 0.483 350 Y N 0.618 121.046 120.300 0.214 0.000 2.698 350 Y HA 0.292 4.843 4.550 0.001 0.000 0.261 350 Y C 0.535 176.537 175.900 0.170 0.000 1.104 350 Y CA -0.993 57.222 58.100 0.192 0.000 1.145 350 Y CB 0.478 38.960 38.460 0.037 0.000 1.191 350 Y HN 0.822 nan 8.280 nan 0.000 0.564 351 D N -2.128 118.427 120.400 0.257 0.000 2.673 351 D HA 0.239 4.879 4.640 0.001 0.000 0.278 351 D C 1.532 177.954 176.300 0.204 0.000 1.393 351 D CA 0.156 54.277 54.000 0.203 0.000 0.805 351 D CB 0.121 41.011 40.800 0.149 0.000 1.110 351 D HN 0.247 nan 8.370 nan 0.000 0.476 352 G N -0.298 108.677 108.800 0.292 0.000 2.189 352 G HA2 -0.267 3.694 3.960 0.001 0.000 0.267 352 G HA3 -0.267 3.694 3.960 0.001 0.000 0.267 352 G C 0.099 175.128 174.900 0.215 0.000 0.975 352 G CA 0.571 45.882 45.100 0.352 0.000 0.644 352 G HN 0.461 nan 8.290 nan 0.000 0.537 353 V N 0.561 120.528 119.914 0.087 0.000 2.398 353 V HA 0.769 4.889 4.120 0.001 0.000 0.286 353 V C -0.399 175.621 176.094 -0.123 0.000 1.026 353 V CA -0.706 61.578 62.300 -0.027 0.000 0.868 353 V CB 1.588 33.414 31.823 0.006 0.000 0.982 353 V HN 0.372 nan 8.190 nan 0.000 0.443 354 F N 5.705 125.368 119.950 -0.478 0.000 2.569 354 F HA 0.724 5.252 4.527 0.001 0.000 0.312 354 F C -0.810 174.863 175.800 -0.211 0.000 1.109 354 F CA -0.921 56.764 58.000 -0.525 0.000 0.919 354 F CB 1.611 39.848 39.000 -1.272 0.000 1.211 354 F HN 0.327 nan 8.300 nan 0.000 0.446 355 I N 4.933 125.012 120.570 -0.818 0.000 2.418 355 I HA 0.177 4.348 4.170 0.001 0.000 0.287 355 I C -1.736 174.010 176.117 -0.618 0.000 1.008 355 I CA -0.627 60.395 61.300 -0.463 0.000 1.104 355 I CB 1.495 39.382 38.000 -0.187 0.000 1.264 355 I HN 0.600 nan 8.210 nan 0.000 0.438 356 W N 8.581 129.597 121.300 -0.474 0.000 2.294 356 W HA 0.377 5.037 4.660 0.001 0.000 0.314 356 W C -0.453 175.995 176.519 -0.118 0.000 1.044 356 W CA -1.500 55.681 57.345 -0.274 0.000 1.284 356 W CB 0.979 30.462 29.460 0.037 0.000 1.231 356 W HN 0.315 nan 8.180 nan 0.000 0.419 357 K N 7.361 127.748 120.400 -0.023 0.000 2.267 357 K HA 0.372 4.693 4.320 0.001 0.000 0.282 357 K C -0.695 175.660 176.600 -0.409 0.000 1.078 357 K CA -0.335 55.707 56.287 -0.408 0.000 0.903 357 K CB 0.277 32.559 32.500 -0.364 0.000 1.111 357 K HN 0.547 nan 8.250 nan 0.000 0.475 358 I N 3.862 124.092 120.570 -0.567 0.000 2.306 358 I HA 0.107 4.278 4.170 0.001 0.000 0.288 358 I C -0.029 175.948 176.117 -0.233 0.000 1.036 358 I CA -0.392 60.649 61.300 -0.432 0.000 1.221 358 I CB 1.555 39.226 38.000 -0.548 0.000 1.385 358 I HN 0.559 nan 8.210 nan 0.000 0.472 359 S N 3.588 119.207 115.700 -0.135 0.000 2.681 359 S HA 0.205 4.675 4.470 0.001 0.000 0.270 359 S C 0.212 174.809 174.600 -0.005 0.000 1.209 359 S CA -0.406 57.753 58.200 -0.068 0.000 0.988 359 S CB 0.682 63.852 63.200 -0.050 0.000 1.006 359 S HN 0.720 nan 8.310 nan 0.000 0.558 360 D N -0.228 120.182 120.400 0.017 0.000 2.772 360 D HA -0.170 4.470 4.640 0.001 0.000 0.233 360 D C 0.186 176.502 176.300 0.027 0.000 1.143 360 D CA 0.342 54.354 54.000 0.019 0.000 0.700 360 D CB -1.329 39.470 40.800 -0.002 0.000 1.076 360 D HN 0.463 nan 8.370 nan 0.000 0.430 361 F N 0.805 120.707 119.950 -0.080 0.000 2.091 361 F HA -0.236 4.292 4.527 0.001 0.000 0.299 361 F C 2.231 178.001 175.800 -0.050 0.000 1.103 361 F CA 2.336 60.288 58.000 -0.080 0.000 1.228 361 F CB -0.415 38.534 39.000 -0.085 0.000 0.984 361 F HN 0.158 nan 8.300 nan 0.000 0.477 362 A N 0.362 123.141 122.820 -0.068 0.000 1.883 362 A HA -0.248 4.073 4.320 0.001 0.000 0.217 362 A C 2.424 179.898 177.584 -0.183 0.000 1.186 362 A CA 1.944 53.898 52.037 -0.137 0.000 0.624 362 A CB -0.919 18.078 19.000 -0.005 0.000 0.822 362 A HN 0.492 nan 8.150 nan 0.000 0.444 363 R N -0.144 120.284 120.500 -0.120 0.000 2.075 363 R HA -0.111 4.229 4.340 0.001 0.000 0.232 363 R C 2.063 178.283 176.300 -0.132 0.000 1.126 363 R CA 1.759 57.800 56.100 -0.099 0.000 0.963 363 R CB -0.228 30.038 30.300 -0.055 0.000 0.858 363 R HN 0.527 nan 8.270 nan 0.000 0.435 364 K N -0.195 120.105 120.400 -0.166 0.000 2.097 364 K HA -0.077 4.244 4.320 0.001 0.000 0.205 364 K C 2.279 178.740 176.600 -0.231 0.000 1.050 364 K CA 0.675 56.864 56.287 -0.164 0.000 0.938 364 K CB -0.128 32.288 32.500 -0.139 0.000 0.718 364 K HN 0.039 nan 8.250 nan 0.000 0.442 365 R N 1.127 121.386 120.500 -0.401 0.000 2.096 365 R HA -0.108 4.233 4.340 0.001 0.000 0.235 365 R C 2.161 178.327 176.300 -0.224 0.000 1.127 365 R CA 1.375 57.218 56.100 -0.427 0.000 0.968 365 R CB -0.026 29.820 30.300 -0.756 0.000 0.861 365 R HN 0.223 nan 8.270 nan 0.000 0.440 366 Q N 0.898 120.588 119.800 -0.183 0.000 2.083 366 Q HA -0.104 4.237 4.340 0.001 0.000 0.198 366 Q C 1.707 177.660 176.000 -0.079 0.000 0.969 366 Q CA 1.447 57.186 55.803 -0.108 0.000 0.838 366 Q CB -0.019 28.667 28.738 -0.087 0.000 0.900 366 Q HN 0.435 nan 8.270 nan 0.000 0.436 367 E N -0.132 120.019 120.200 -0.082 0.000 2.209 367 E HA -0.178 4.173 4.350 0.001 0.000 0.196 367 E C 1.695 178.264 176.600 -0.052 0.000 0.993 367 E CA 0.954 57.319 56.400 -0.058 0.000 0.819 367 E CB -0.006 29.660 29.700 -0.057 0.000 0.745 367 E HN 0.339 nan 8.360 nan 0.000 0.477 368 A N 0.726 123.508 122.820 -0.064 0.000 1.878 368 A HA -0.065 4.256 4.320 0.001 0.000 0.213 368 A C 2.483 180.057 177.584 -0.018 0.000 1.192 368 A CA 0.646 52.660 52.037 -0.039 0.000 0.619 368 A CB -0.472 18.503 19.000 -0.043 0.000 0.837 368 A HN 0.102 nan 8.150 nan 0.000 0.446 369 V N 0.220 120.114 119.914 -0.032 0.000 2.392 369 V HA -0.264 3.857 4.120 0.001 0.000 0.249 369 V C 2.852 178.939 176.094 -0.011 0.000 1.059 369 V CA 1.985 64.275 62.300 -0.018 0.000 1.051 369 V CB -1.194 30.611 31.823 -0.031 0.000 0.658 369 V HN 0.580 nan 8.190 nan 0.000 0.455 370 A N -0.731 122.078 122.820 -0.019 0.000 2.167 370 A HA 0.366 4.686 4.320 0.001 0.000 0.214 370 A C 2.021 179.601 177.584 -0.007 0.000 1.151 370 A CA 1.100 53.129 52.037 -0.013 0.000 0.735 370 A CB -0.453 18.536 19.000 -0.019 0.000 0.802 370 A HN 1.295 nan 8.150 nan 0.000 0.467 371 G N -0.833 107.964 108.800 -0.005 0.000 2.136 371 G HA2 -0.277 3.683 3.960 0.001 0.000 0.242 371 G HA3 -0.277 3.683 3.960 0.001 0.000 0.242 371 G C 0.957 175.854 174.900 -0.006 0.000 0.989 371 G CA 0.582 45.683 45.100 0.002 0.000 0.682 371 G HN 0.543 nan 8.290 nan 0.000 0.522 372 R N -0.589 119.903 120.500 -0.015 0.000 2.112 372 R HA 0.326 4.666 4.340 0.001 0.000 0.216 372 R C 0.929 177.215 176.300 -0.024 0.000 1.080 372 R CA 1.067 57.157 56.100 -0.017 0.000 0.996 372 R CB 0.362 30.651 30.300 -0.018 0.000 0.902 372 R HN 0.492 nan 8.270 nan 0.000 0.449 373 I N 1.256 121.806 120.570 -0.034 0.000 2.649 373 I HA 0.188 4.358 4.170 0.001 0.000 0.275 373 I C -2.199 173.874 176.117 -0.073 0.000 1.153 373 I CA -1.765 59.503 61.300 -0.053 0.000 1.069 373 I CB 2.312 40.282 38.000 -0.050 0.000 1.227 373 I HN -0.202 nan 8.210 nan 0.000 0.505 374 P HA -0.041 nan 4.420 nan 0.000 0.216 374 P C 0.348 177.486 177.300 -0.269 0.000 1.153 374 P CA 0.877 63.934 63.100 -0.071 0.000 0.848 374 P CB 0.450 32.150 31.700 0.001 0.000 0.787 375 A N -1.222 121.322 122.820 -0.460 0.000 2.515 375 A HA 0.744 5.065 4.320 0.001 0.000 0.296 375 A C -1.214 176.121 177.584 -0.415 0.000 1.094 375 A CA -0.616 50.991 52.037 -0.716 0.000 0.718 375 A CB 1.094 19.230 19.000 -1.440 0.000 1.307 375 A HN -0.093 nan 8.150 nan 0.000 0.408 376 I N 0.456 120.843 120.570 -0.304 0.000 2.619 376 I HA 0.406 4.577 4.170 0.001 0.000 0.292 376 I C -1.223 174.868 176.117 -0.044 0.000 1.100 376 I CA -0.221 61.030 61.300 -0.082 0.000 1.043 376 I CB 2.001 40.083 38.000 0.137 0.000 1.239 376 I HN 0.601 nan 8.210 nan 0.000 0.420 377 F N 2.800 122.779 119.950 0.048 0.000 2.370 377 F HA 0.452 4.980 4.527 0.001 0.000 0.324 377 F C 1.054 176.725 175.800 -0.215 0.000 1.116 377 F CA -0.149 57.795 58.000 -0.093 0.000 1.123 377 F CB 1.594 40.509 39.000 -0.141 0.000 1.238 377 F HN 0.489 nan 8.300 nan 0.000 0.536 378 S N 0.984 116.425 115.700 -0.432 0.000 2.747 378 S HA 0.709 5.180 4.470 0.001 0.000 0.300 378 S C -2.825 171.518 174.600 -0.430 0.000 1.121 378 S CA -1.584 56.054 58.200 -0.938 0.000 0.995 378 S CB 1.558 63.667 63.200 -1.819 0.000 1.113 378 S HN 0.222 nan 8.310 nan 0.000 0.547 379 P HA 0.410 nan 4.420 nan 0.000 0.272 379 P C -0.889 176.188 177.300 -0.372 0.000 1.240 379 P CA -0.383 62.623 63.100 -0.157 0.000 0.791 379 P CB 0.230 31.977 31.700 0.078 0.000 0.978 380 A N 1.313 123.946 122.820 -0.312 0.000 2.302 380 A HA 0.695 5.015 4.320 0.001 0.000 0.285 380 A C -0.445 176.884 177.584 -0.424 0.000 1.105 380 A CA -0.106 51.648 52.037 -0.472 0.000 0.816 380 A CB -0.384 18.346 19.000 -0.449 0.000 1.067 380 A HN 0.568 nan 8.150 nan 0.000 0.489 381 F N -1.244 118.238 119.950 -0.780 0.000 2.664 381 F HA 0.848 5.375 4.527 0.001 0.000 0.317 381 F C -1.640 173.715 175.800 -0.741 0.000 1.108 381 F CA -1.403 56.238 58.000 -0.598 0.000 0.957 381 F CB 1.085 39.815 39.000 -0.451 0.000 1.365 381 F HN 0.463 nan 8.300 nan 0.000 0.475 382 Y N -0.669 119.577 120.300 -0.091 0.000 2.576 382 Y HA 0.442 4.993 4.550 0.001 0.000 0.346 382 Y C 1.269 177.267 175.900 0.162 0.000 1.018 382 Y CA -0.550 57.516 58.100 -0.056 0.000 1.050 382 Y CB 2.013 40.409 38.460 -0.107 0.000 1.280 382 Y HN 0.793 nan 8.280 nan 0.000 0.474 383 T N -2.833 111.939 114.554 0.363 0.000 2.942 383 T HA 0.132 4.483 4.350 0.001 0.000 0.265 383 T C 0.464 175.340 174.700 0.292 0.000 1.062 383 T CA 1.045 63.352 62.100 0.346 0.000 1.139 383 T CB -0.232 68.877 68.868 0.402 0.000 0.883 383 T HN 0.601 nan 8.240 nan 0.000 0.468 384 S N -0.895 114.986 115.700 0.301 0.000 2.625 384 S HA 0.616 5.086 4.470 0.001 0.000 0.271 384 S C 0.310 175.047 174.600 0.229 0.000 1.161 384 S CA -0.968 57.372 58.200 0.234 0.000 0.820 384 S CB 2.096 65.394 63.200 0.162 0.000 1.137 384 S HN 0.042 nan 8.310 nan 0.000 0.470 385 R N 0.149 120.676 120.500 0.046 0.000 2.154 385 R HA -0.061 4.280 4.340 0.001 0.000 0.248 385 R C 0.131 176.125 176.300 -0.511 0.000 1.155 385 R CA 2.050 57.950 56.100 -0.333 0.000 0.979 385 R CB -0.731 29.159 30.300 -0.682 0.000 0.869 385 R HN 0.791 nan 8.270 nan 0.000 0.452 386 Y N -1.695 118.638 120.300 0.054 0.000 2.666 386 Y HA 0.433 4.984 4.550 0.001 0.000 0.264 386 Y C 0.824 176.751 175.900 0.046 0.000 1.054 386 Y CA -0.458 57.658 58.100 0.027 0.000 1.121 386 Y CB 0.787 39.244 38.460 -0.006 0.000 1.190 386 Y HN 0.099 nan 8.280 nan 0.000 0.587 387 G N -0.698 108.230 108.800 0.213 0.000 2.695 387 G HA2 0.244 4.204 3.960 0.001 0.000 0.213 387 G HA3 0.244 4.204 3.960 0.001 0.000 0.213 387 G C -1.031 173.960 174.900 0.152 0.000 1.406 387 G CA -0.536 44.644 45.100 0.133 0.000 1.049 387 G HN 0.136 nan 8.290 nan 0.000 0.573 388 Y N 0.058 120.489 120.300 0.217 0.000 2.397 388 Y HA 0.307 4.857 4.550 0.001 0.000 0.335 388 Y C 0.953 176.884 175.900 0.052 0.000 1.213 388 Y CA 0.312 58.522 58.100 0.185 0.000 1.391 388 Y CB 0.846 39.446 38.460 0.234 0.000 1.293 388 Y HN 0.216 nan 8.280 nan 0.000 0.557 389 K N 3.955 124.399 120.400 0.073 0.000 2.185 389 K HA 0.646 4.966 4.320 0.001 0.000 0.269 389 K C -1.286 174.986 176.600 -0.547 0.000 0.987 389 K CA -0.355 55.664 56.287 -0.447 0.000 0.865 389 K CB 0.559 32.901 32.500 -0.263 0.000 1.090 389 K HN 0.766 nan 8.250 nan 0.000 0.450 390 M N 2.799 121.842 119.600 -0.929 0.000 2.622 390 M HA 0.454 4.934 4.480 0.001 0.000 0.276 390 M C -1.037 174.595 176.300 -1.113 0.000 1.265 390 M CA -0.931 53.739 55.300 -1.050 0.000 0.850 390 M CB 2.047 33.926 32.600 -1.203 0.000 1.720 390 M HN 0.895 nan 8.290 nan 0.000 0.465 391 C N -0.625 118.154 119.300 -0.869 0.000 3.336 391 C HA 0.877 5.337 4.460 0.001 0.000 0.339 391 C C -1.598 173.183 174.990 -0.348 0.000 1.468 391 C CA -1.066 57.611 59.018 -0.569 0.000 1.287 391 C CB 0.839 28.306 27.740 -0.456 0.000 1.682 391 C HN 0.952 nan 8.230 nan 0.000 0.451 392 L N 0.955 122.042 121.223 -0.227 0.000 2.303 392 L HA 0.773 5.114 4.340 0.001 0.000 0.266 392 L C -0.068 176.787 176.870 -0.026 0.000 1.011 392 L CA -0.635 54.178 54.840 -0.045 0.000 0.818 392 L CB 1.559 43.664 42.059 0.077 0.000 1.326 392 L HN 0.849 nan 8.230 nan 0.000 0.435 393 R N 1.611 122.195 120.500 0.140 0.000 2.538 393 R HA 0.623 4.964 4.340 0.001 0.000 0.292 393 R C -1.762 174.730 176.300 0.319 0.000 1.008 393 R CA -0.462 55.684 56.100 0.076 0.000 0.896 393 R CB 2.226 32.447 30.300 -0.131 0.000 1.187 393 R HN 0.652 nan 8.270 nan 0.000 0.440 394 I N 3.228 123.973 120.570 0.291 0.000 2.646 394 I HA 0.429 4.600 4.170 0.001 0.000 0.299 394 I C -1.541 174.684 176.117 0.179 0.000 1.036 394 I CA -1.016 60.482 61.300 0.330 0.000 1.074 394 I CB 1.623 39.796 38.000 0.289 0.000 1.258 394 I HN 0.666 nan 8.210 nan 0.000 0.430 395 Y N 6.997 127.397 120.300 0.168 0.000 2.464 395 Y HA 0.341 4.892 4.550 0.001 0.000 0.326 395 Y C 0.769 176.724 175.900 0.092 0.000 0.969 395 Y CA -0.711 57.459 58.100 0.117 0.000 1.270 395 Y CB 1.317 39.874 38.460 0.163 0.000 1.103 395 Y HN 0.478 nan 8.280 nan 0.000 0.491 396 L N 1.611 122.915 121.223 0.136 0.000 2.447 396 L HA -0.189 4.152 4.340 0.001 0.000 0.225 396 L C 1.074 177.995 176.870 0.085 0.000 1.148 396 L CA 1.371 56.261 54.840 0.083 0.000 0.808 396 L CB -0.066 41.959 42.059 -0.058 0.000 0.928 396 L HN 0.582 nan 8.230 nan 0.000 0.448 397 N N -0.071 118.702 118.700 0.122 0.000 2.365 397 N HA 0.269 5.010 4.740 0.001 0.000 0.257 397 N C -0.015 175.579 175.510 0.139 0.000 1.287 397 N CA 0.555 53.665 53.050 0.100 0.000 0.882 397 N CB 0.780 39.299 38.487 0.054 0.000 1.250 397 N HN 0.200 nan 8.380 nan 0.000 0.507 398 G N 0.780 109.698 108.800 0.197 0.000 2.712 398 G HA2 -0.077 3.883 3.960 0.001 0.000 0.686 398 G HA3 -0.077 3.883 3.960 0.001 0.000 0.686 398 G C -1.319 173.631 174.900 0.083 0.000 1.321 398 G CA -0.341 44.857 45.100 0.162 0.000 0.813 398 G HN 0.459 nan 8.290 nan 0.000 0.599 399 D N -0.379 119.993 120.400 -0.046 0.000 2.756 399 D HA 0.734 5.374 4.640 0.001 0.000 0.226 399 D C 1.088 177.343 176.300 -0.075 0.000 1.186 399 D CA 1.586 55.445 54.000 -0.235 0.000 0.845 399 D CB 1.335 41.660 40.800 -0.792 0.000 1.610 399 D HN 1.985 nan 8.370 nan 0.000 0.465 400 G N 1.696 110.450 108.800 -0.076 0.000 2.651 400 G HA2 -0.415 3.546 3.960 0.001 0.000 0.315 400 G HA3 -0.415 3.546 3.960 0.001 0.000 0.315 400 G C 1.312 176.212 174.900 0.000 0.000 1.258 400 G CA 1.714 46.797 45.100 -0.029 0.000 1.002 400 G HN 1.146 nan 8.290 nan 0.000 0.551 401 T N -1.372 113.185 114.554 0.004 0.000 2.869 401 T HA 0.138 4.489 4.350 0.001 0.000 0.270 401 T C 2.108 176.821 174.700 0.022 0.000 1.082 401 T CA 1.944 64.047 62.100 0.004 0.000 1.123 401 T CB -0.375 68.482 68.868 -0.017 0.000 0.856 401 T HN 1.806 nan 8.240 nan 0.000 0.499 402 G N 0.462 109.282 108.800 0.032 0.000 3.393 402 G HA2 0.448 4.409 3.960 0.001 0.000 0.255 402 G HA3 0.448 4.409 3.960 0.001 0.000 0.255 402 G C 0.613 175.602 174.900 0.147 0.000 1.097 402 G CA -0.272 44.900 45.100 0.120 0.000 0.780 402 G HN 0.880 nan 8.290 nan 0.000 0.540 403 R N 0.431 120.980 120.500 0.083 0.000 2.522 403 R HA 0.479 4.819 4.340 0.001 0.000 0.284 403 R C 1.596 177.941 176.300 0.075 0.000 1.032 403 R CA 0.508 56.651 56.100 0.072 0.000 1.049 403 R CB -0.775 29.550 30.300 0.042 0.000 0.956 403 R HN 1.465 nan 8.270 nan 0.000 0.422 404 G N 0.700 109.542 108.800 0.069 0.000 2.189 404 G HA2 -0.338 3.623 3.960 0.001 0.000 0.267 404 G HA3 -0.338 3.623 3.960 0.001 0.000 0.267 404 G C 1.009 175.923 174.900 0.025 0.000 0.975 404 G CA 1.884 47.010 45.100 0.043 0.000 0.644 404 G HN 1.953 nan 8.290 nan 0.000 0.537 405 T N -5.210 109.365 114.554 0.036 0.000 3.048 405 T HA 0.342 4.692 4.350 0.001 0.000 0.254 405 T C 0.633 175.176 174.700 -0.261 0.000 0.942 405 T CA 0.670 62.722 62.100 -0.080 0.000 0.931 405 T CB 0.662 69.510 68.868 -0.033 0.000 1.220 405 T HN 0.524 nan 8.240 nan 0.000 0.503 406 H N 0.070 119.165 119.070 0.042 0.000 2.771 406 H HA 0.560 5.117 4.556 0.001 0.000 0.367 406 H C -1.144 174.235 175.328 0.085 0.000 1.172 406 H CA -0.948 55.131 56.048 0.052 0.000 1.186 406 H CB 2.668 32.455 29.762 0.041 0.000 1.790 406 H HN 0.139 nan 8.280 nan 0.000 0.556 407 L N 1.545 122.912 121.223 0.240 0.000 2.260 407 L HA 0.254 4.595 4.340 0.001 0.000 0.289 407 L C -0.502 176.514 176.870 0.243 0.000 1.057 407 L CA -0.217 54.761 54.840 0.230 0.000 0.811 407 L CB 0.431 42.629 42.059 0.233 0.000 1.184 407 L HN 0.381 nan 8.230 nan 0.000 0.429 408 S N 6.589 122.410 115.700 0.202 0.000 2.442 408 S HA 0.519 4.990 4.470 0.001 0.000 0.297 408 S C -0.533 174.043 174.600 -0.041 0.000 1.131 408 S CA -0.505 57.719 58.200 0.039 0.000 1.092 408 S CB 1.313 64.554 63.200 0.069 0.000 0.998 408 S HN 0.603 nan 8.310 nan 0.000 0.478 409 L N 4.489 125.480 121.223 -0.388 0.000 2.356 409 L HA 0.681 5.021 4.340 0.001 0.000 0.277 409 L C -1.836 174.722 176.870 -0.520 0.000 0.996 409 L CA -0.677 53.956 54.840 -0.345 0.000 0.822 409 L CB 0.786 42.465 42.059 -0.633 0.000 1.256 409 L HN 0.564 nan 8.230 nan 0.000 0.413 410 F N 3.448 123.485 119.950 0.144 0.000 2.593 410 F HA 0.455 4.982 4.527 0.001 0.000 0.320 410 F C -0.386 175.562 175.800 0.246 0.000 1.060 410 F CA -0.678 57.435 58.000 0.190 0.000 0.940 410 F CB 1.660 40.745 39.000 0.142 0.000 1.268 410 F HN 0.233 nan 8.300 nan 0.000 0.475 411 F N 1.677 121.832 119.950 0.341 0.000 2.397 411 F HA 0.785 5.313 4.527 0.001 0.000 0.331 411 F C -0.978 174.866 175.800 0.074 0.000 1.090 411 F CA -1.041 57.092 58.000 0.222 0.000 1.065 411 F CB 1.186 40.408 39.000 0.370 0.000 1.184 411 F HN 0.134 nan 8.300 nan 0.000 0.499 412 V N 5.821 125.225 119.914 -0.850 0.000 2.569 412 V HA 0.328 4.449 4.120 0.001 0.000 0.301 412 V C -0.893 174.605 176.094 -0.993 0.000 1.044 412 V CA -0.976 60.909 62.300 -0.692 0.000 0.874 412 V CB 1.484 33.108 31.823 -0.331 0.000 1.002 412 V HN 0.607 nan 8.190 nan 0.000 0.424 413 V N 6.255 125.741 119.914 -0.714 0.000 2.406 413 V HA 0.434 4.555 4.120 0.001 0.000 0.272 413 V C 0.245 176.132 176.094 -0.345 0.000 1.043 413 V CA -0.030 61.951 62.300 -0.533 0.000 0.915 413 V CB 1.218 32.875 31.823 -0.277 0.000 0.988 413 V HN 0.813 nan 8.190 nan 0.000 0.466 414 M N 3.956 123.367 119.600 -0.315 0.000 2.528 414 M HA 0.450 4.930 4.480 0.001 0.000 0.318 414 M C 0.104 176.332 176.300 -0.119 0.000 1.195 414 M CA -0.643 54.507 55.300 -0.250 0.000 1.000 414 M CB 1.504 33.909 32.600 -0.325 0.000 1.615 414 M HN 0.444 nan 8.290 nan 0.000 0.469 415 K N 1.426 121.753 120.400 -0.121 0.000 2.382 415 K HA 0.240 4.560 4.320 0.001 0.000 0.286 415 K C -0.214 176.386 176.600 -0.001 0.000 1.062 415 K CA -0.079 56.168 56.287 -0.067 0.000 1.000 415 K CB 0.166 32.611 32.500 -0.092 0.000 0.954 415 K HN 0.843 nan 8.250 nan 0.000 0.470 416 G N 3.950 112.806 108.800 0.093 0.000 2.437 416 G HA2 0.245 4.206 3.960 0.001 0.000 0.319 416 G HA3 0.245 4.206 3.960 0.001 0.000 0.319 416 G C -1.571 173.412 174.900 0.138 0.000 1.158 416 G CA -1.345 43.847 45.100 0.153 0.000 0.899 416 G HN 0.544 nan 8.290 nan 0.000 0.502 417 P HA -0.058 nan 4.420 nan 0.000 0.226 417 P C 0.438 177.800 177.300 0.104 0.000 1.153 417 P CA 0.764 63.929 63.100 0.109 0.000 0.777 417 P CB 0.493 32.261 31.700 0.114 0.000 0.794 418 N N -0.249 118.532 118.700 0.135 0.000 2.200 418 N HA 0.014 4.755 4.740 0.001 0.000 0.224 418 N C 0.483 176.071 175.510 0.130 0.000 1.179 418 N CA -0.113 53.001 53.050 0.106 0.000 0.877 418 N CB 0.162 38.715 38.487 0.111 0.000 1.072 418 N HN -0.031 nan 8.380 nan 0.000 0.519 419 D N 1.809 122.329 120.400 0.200 0.000 2.190 419 D HA -0.133 4.508 4.640 0.001 0.000 0.200 419 D C 1.852 178.369 176.300 0.361 0.000 0.992 419 D CA 0.802 55.029 54.000 0.377 0.000 0.854 419 D CB 0.016 40.993 40.800 0.295 0.000 0.936 419 D HN 0.284 nan 8.370 nan 0.000 0.462 420 A N -0.010 122.915 122.820 0.176 0.000 2.019 420 A HA -0.080 4.240 4.320 0.001 0.000 0.219 420 A C 2.086 179.748 177.584 0.129 0.000 1.164 420 A CA 0.799 52.916 52.037 0.134 0.000 0.644 420 A CB -0.440 18.598 19.000 0.064 0.000 0.805 420 A HN 0.279 nan 8.150 nan 0.000 0.449 421 L N -0.880 120.400 121.223 0.096 0.000 2.585 421 L HA 0.169 4.510 4.340 0.001 0.000 0.226 421 L C -0.156 176.717 176.870 0.005 0.000 1.113 421 L CA -0.453 54.411 54.840 0.039 0.000 0.876 421 L CB -0.144 41.913 42.059 -0.004 0.000 1.072 421 L HN 0.190 nan 8.230 nan 0.000 0.468 422 L N -0.060 121.170 121.223 0.011 0.000 2.448 422 L HA 0.516 4.857 4.340 0.001 0.000 0.258 422 L C 0.840 177.580 176.870 -0.217 0.000 1.104 422 L CA -0.038 54.665 54.840 -0.229 0.000 0.800 422 L CB 0.254 41.944 42.059 -0.616 0.000 1.241 422 L HN -0.031 nan 8.230 nan 0.000 0.472 423 R N -0.224 120.080 120.500 -0.326 0.000 2.349 423 R HA 0.596 4.937 4.340 0.001 0.000 0.299 423 R C -1.568 174.522 176.300 -0.350 0.000 1.027 423 R CA -0.434 55.563 56.100 -0.171 0.000 0.958 423 R CB 0.041 30.301 30.300 -0.067 0.000 1.047 423 R HN 0.612 nan 8.270 nan 0.000 0.468 424 W N 2.327 123.737 121.300 0.183 0.000 2.936 424 W HA 0.577 5.238 4.660 0.001 0.000 0.338 424 W C -1.632 174.971 176.519 0.141 0.000 1.121 424 W CA -1.782 55.686 57.345 0.206 0.000 1.209 424 W CB 1.673 31.248 29.460 0.192 0.000 1.420 424 W HN 0.664 nan 8.180 nan 0.000 0.516 425 P HA 0.152 nan 4.420 nan 0.000 0.274 425 P C -0.901 176.594 177.300 0.325 0.000 1.246 425 P CA -0.346 63.047 63.100 0.487 0.000 0.795 425 P CB 0.840 32.763 31.700 0.371 0.000 1.006 426 F N 2.007 122.134 119.950 0.296 0.000 2.578 426 F HA 0.080 4.607 4.527 0.001 0.000 0.381 426 F C 0.760 176.519 175.800 -0.067 0.000 1.069 426 F CA 0.319 58.298 58.000 -0.036 0.000 1.231 426 F CB 0.033 39.148 39.000 0.192 0.000 1.086 426 F HN 0.287 nan 8.300 nan 0.000 0.564 427 N N 3.928 122.203 118.700 -0.709 0.000 2.588 427 N HA 0.104 4.845 4.740 0.001 0.000 0.298 427 N C -1.521 173.640 175.510 -0.581 0.000 1.718 427 N CA -0.317 52.443 53.050 -0.483 0.000 0.888 427 N CB 0.121 38.456 38.487 -0.254 0.000 1.389 427 N HN 0.479 nan 8.380 nan 0.000 0.491 428 Q N 0.387 119.621 119.800 -0.943 0.000 2.274 428 Q HA 0.225 4.566 4.340 0.001 0.000 0.260 428 Q C -0.292 175.522 176.000 -0.311 0.000 0.974 428 Q CA -0.468 54.980 55.803 -0.592 0.000 0.876 428 Q CB 2.017 30.352 28.738 -0.672 0.000 1.297 428 Q HN 0.250 nan 8.270 nan 0.000 0.446 429 K N 1.100 121.366 120.400 -0.224 0.000 2.436 429 K HA 0.239 4.560 4.320 0.001 0.000 0.275 429 K C -0.903 175.514 176.600 -0.306 0.000 0.999 429 K CA -0.112 56.045 56.287 -0.216 0.000 0.980 429 K CB 0.552 32.958 32.500 -0.157 0.000 0.919 429 K HN 0.327 nan 8.250 nan 0.000 0.484 430 V N 3.493 123.062 119.914 -0.575 0.000 2.487 430 V HA 0.255 4.375 4.120 0.001 0.000 0.298 430 V C -0.573 175.144 176.094 -0.629 0.000 1.028 430 V CA -0.763 61.096 62.300 -0.735 0.000 0.860 430 V CB 1.944 32.998 31.823 -1.283 0.000 0.991 430 V HN 0.884 nan 8.190 nan 0.000 0.427 431 T N 6.523 120.896 114.554 -0.301 0.000 2.807 431 T HA 0.726 5.076 4.350 0.001 0.000 0.279 431 T C -0.579 174.099 174.700 -0.036 0.000 0.993 431 T CA -0.354 61.659 62.100 -0.144 0.000 0.970 431 T CB 1.077 69.905 68.868 -0.066 0.000 0.950 431 T HN 0.367 nan 8.240 nan 0.000 0.441 432 L N 3.857 125.117 121.223 0.062 0.000 2.362 432 L HA 0.690 5.030 4.340 0.001 0.000 0.275 432 L C -0.495 176.572 176.870 0.329 0.000 0.998 432 L CA -0.768 54.149 54.840 0.127 0.000 0.820 432 L CB 1.725 43.787 42.059 0.004 0.000 1.270 432 L HN 0.453 nan 8.230 nan 0.000 0.415 433 M N 4.004 123.777 119.600 0.287 0.000 2.572 433 M HA 0.490 4.970 4.480 0.001 0.000 0.299 433 M C -1.444 175.074 176.300 0.362 0.000 1.205 433 M CA -0.748 54.767 55.300 0.358 0.000 0.876 433 M CB 3.147 35.828 32.600 0.135 0.000 1.728 433 M HN 0.300 nan 8.290 nan 0.000 0.458 434 L N 3.396 124.831 121.223 0.353 0.000 2.318 434 L HA 0.550 4.891 4.340 0.001 0.000 0.277 434 L C -1.368 175.669 176.870 0.279 0.000 1.008 434 L CA -0.274 54.727 54.840 0.268 0.000 0.846 434 L CB 0.826 42.977 42.059 0.153 0.000 1.220 434 L HN 0.630 nan 8.230 nan 0.000 0.423 435 L N 3.814 125.192 121.223 0.258 0.000 2.410 435 L HA 0.236 4.576 4.340 0.001 0.000 0.273 435 L C 0.064 177.197 176.870 0.437 0.000 1.152 435 L CA -0.250 54.753 54.840 0.271 0.000 0.855 435 L CB 0.470 42.575 42.059 0.076 0.000 1.129 435 L HN 0.592 nan 8.230 nan 0.000 0.463 436 D N 2.677 123.398 120.400 0.535 0.000 2.316 436 D HA 0.065 4.706 4.640 0.001 0.000 0.245 436 D C 0.784 177.114 176.300 0.049 0.000 1.171 436 D CA -0.055 53.986 54.000 0.069 0.000 0.856 436 D CB 1.183 41.881 40.800 -0.170 0.000 1.090 436 D HN 0.463 nan 8.370 nan 0.000 0.476 437 Q N 2.462 122.253 119.800 -0.015 0.000 2.364 437 Q HA -0.074 4.267 4.340 0.001 0.000 0.207 437 Q C 0.714 176.685 176.000 -0.048 0.000 0.970 437 Q CA 0.628 56.425 55.803 -0.010 0.000 0.888 437 Q CB 0.210 28.965 28.738 0.027 0.000 0.951 437 Q HN 0.468 nan 8.270 nan 0.000 0.469 438 N N 0.813 119.457 118.700 -0.094 0.000 2.422 438 N HA -0.060 4.681 4.740 0.001 0.000 0.181 438 N C -0.073 175.380 175.510 -0.094 0.000 1.080 438 N CA 0.312 53.305 53.050 -0.095 0.000 0.893 438 N CB 0.138 38.551 38.487 -0.123 0.000 0.973 438 N HN 0.213 nan 8.380 nan 0.000 0.456 439 N N -0.657 117.986 118.700 -0.094 0.000 2.758 439 N HA -0.255 4.486 4.740 0.001 0.000 0.248 439 N C 0.737 176.104 175.510 -0.238 0.000 1.076 439 N CA 1.017 53.995 53.050 -0.120 0.000 0.696 439 N CB -1.049 37.430 38.487 -0.013 0.000 0.979 439 N HN 0.405 nan 8.380 nan 0.000 0.550 440 R N -0.697 119.638 120.500 -0.276 0.000 2.072 440 R HA 0.605 4.945 4.340 0.001 0.000 0.214 440 R C 1.202 177.343 176.300 -0.266 0.000 1.168 440 R CA 1.721 57.687 56.100 -0.223 0.000 1.020 440 R CB -0.727 29.471 30.300 -0.170 0.000 0.914 440 R HN 0.780 nan 8.270 nan 0.000 0.449 441 E N 2.098 122.131 120.200 -0.278 0.000 2.283 441 E HA 0.546 4.897 4.350 0.001 0.000 0.258 441 E C -1.417 175.148 176.600 -0.058 0.000 0.893 441 E CA -0.804 55.495 56.400 -0.169 0.000 0.798 441 E CB 0.384 30.061 29.700 -0.039 0.000 1.242 441 E HN 0.599 nan 8.360 nan 0.000 0.414 442 H N 0.295 119.434 119.070 0.115 0.000 2.481 442 H HA 0.518 5.074 4.556 0.001 0.000 0.339 442 H C 0.081 175.472 175.328 0.106 0.000 1.131 442 H CA -0.912 55.236 56.048 0.167 0.000 1.301 442 H CB 1.821 31.643 29.762 0.100 0.000 1.476 442 H HN 0.368 nan 8.280 nan 0.000 0.529 443 V N 4.590 124.617 119.914 0.189 0.000 2.432 443 V HA 0.260 4.381 4.120 0.001 0.000 0.275 443 V C 0.509 176.579 176.094 -0.040 0.000 1.043 443 V CA -0.271 61.979 62.300 -0.083 0.000 0.925 443 V CB 0.878 32.484 31.823 -0.362 0.000 0.985 443 V HN 0.576 nan 8.190 nan 0.000 0.466 444 I N 3.674 124.201 120.570 -0.072 0.000 2.827 444 I HA 0.680 4.851 4.170 0.001 0.000 0.298 444 I C -1.873 174.255 176.117 0.020 0.000 1.235 444 I CA -0.241 61.083 61.300 0.040 0.000 1.021 444 I CB 2.476 40.524 38.000 0.080 0.000 1.259 444 I HN 0.649 nan 8.210 nan 0.000 0.427 445 D N 4.528 125.022 120.400 0.156 0.000 2.599 445 D HA 0.875 5.516 4.640 0.001 0.000 0.252 445 D C -1.702 174.687 176.300 0.148 0.000 1.232 445 D CA -0.105 53.986 54.000 0.152 0.000 0.819 445 D CB 2.645 43.578 40.800 0.223 0.000 1.401 445 D HN 0.865 nan 8.370 nan 0.000 0.429 446 A N 0.368 123.253 122.820 0.109 0.000 2.610 446 A HA 0.824 5.145 4.320 0.001 0.000 0.291 446 A C -1.788 175.847 177.584 0.085 0.000 1.086 446 A CA -0.690 51.339 52.037 -0.014 0.000 0.677 446 A CB 1.111 20.078 19.000 -0.055 0.000 1.278 446 A HN 0.660 nan 8.150 nan 0.000 0.414 447 F N -1.353 118.601 119.950 0.007 0.000 2.713 447 F HA 0.841 5.368 4.527 0.001 0.000 0.311 447 F C -0.923 174.844 175.800 -0.055 0.000 1.141 447 F CA -1.172 56.822 58.000 -0.009 0.000 0.939 447 F CB 1.102 40.116 39.000 0.022 0.000 1.325 447 F HN 0.461 nan 8.300 nan 0.000 0.453 448 R N 1.603 122.272 120.500 0.282 0.000 2.346 448 R HA 0.516 4.857 4.340 0.001 0.000 0.311 448 R C -2.760 173.615 176.300 0.125 0.000 0.983 448 R CA -1.989 54.175 56.100 0.106 0.000 0.880 448 R CB 1.375 31.683 30.300 0.013 0.000 1.100 448 R HN 0.454 nan 8.270 nan 0.000 0.453 449 P HA -0.080 nan 4.420 nan 0.000 0.266 449 P C -0.379 176.655 177.300 -0.444 0.000 1.193 449 P CA 0.113 62.869 63.100 -0.572 0.000 0.770 449 P CB 0.505 31.682 31.700 -0.872 0.000 0.836 450 D N 2.248 122.370 120.400 -0.463 0.000 2.468 450 D HA 0.026 4.667 4.640 0.001 0.000 0.218 450 D C 0.981 177.259 176.300 -0.036 0.000 1.155 450 D CA -0.295 53.636 54.000 -0.115 0.000 0.924 450 D CB 0.337 41.162 40.800 0.041 0.000 1.029 450 D HN 0.018 nan 8.370 nan 0.000 0.515 451 V N 2.177 122.063 119.914 -0.047 0.000 3.140 451 V HA -0.162 3.959 4.120 0.001 0.000 0.269 451 V C 1.948 178.118 176.094 0.126 0.000 1.149 451 V CA 1.872 64.206 62.300 0.057 0.000 1.162 451 V CB -1.684 30.156 31.823 0.028 0.000 0.756 451 V HN 0.633 nan 8.190 nan 0.000 0.523 452 T N -3.621 110.999 114.554 0.110 0.000 3.044 452 T HA 0.130 4.481 4.350 0.001 0.000 0.250 452 T C 1.012 175.791 174.700 0.132 0.000 1.081 452 T CA 0.640 62.803 62.100 0.105 0.000 1.040 452 T CB 0.090 68.999 68.868 0.069 0.000 0.962 452 T HN 0.464 nan 8.240 nan 0.000 0.506 453 S N 1.623 117.441 115.700 0.197 0.000 2.580 453 S HA 0.300 4.770 4.470 0.001 0.000 0.274 453 S C 1.674 176.389 174.600 0.192 0.000 1.329 453 S CA -0.044 58.277 58.200 0.202 0.000 1.036 453 S CB 0.944 64.314 63.200 0.284 0.000 0.919 453 S HN 0.534 nan 8.310 nan 0.000 0.515 454 S N 3.263 119.015 115.700 0.087 0.000 2.447 454 S HA -0.073 4.398 4.470 0.001 0.000 0.233 454 S C 1.768 176.351 174.600 -0.028 0.000 1.006 454 S CA 1.163 59.383 58.200 0.033 0.000 0.957 454 S CB -0.573 62.621 63.200 -0.008 0.000 0.773 454 S HN 0.623 nan 8.310 nan 0.000 0.507 455 S N 0.994 116.629 115.700 -0.109 0.000 2.442 455 S HA 0.118 4.589 4.470 0.001 0.000 0.236 455 S C 0.516 174.763 174.600 -0.588 0.000 1.007 455 S CA 0.932 58.880 58.200 -0.420 0.000 0.965 455 S CB -0.396 62.401 63.200 -0.672 0.000 0.773 455 S HN 0.717 nan 8.310 nan 0.000 0.504 456 F N 0.692 120.739 119.950 0.161 0.000 2.683 456 F HA 0.354 4.882 4.527 0.001 0.000 0.306 456 F C 0.805 176.823 175.800 0.365 0.000 1.102 456 F CA -0.595 57.581 58.000 0.292 0.000 1.244 456 F CB 0.237 39.441 39.000 0.339 0.000 1.029 456 F HN -0.055 nan 8.300 nan 0.000 0.545 457 Q N 0.893 120.871 119.800 0.295 0.000 2.249 457 Q HA 0.230 4.570 4.340 0.001 0.000 0.226 457 Q C 0.362 176.324 176.000 -0.064 0.000 0.983 457 Q CA -0.659 55.265 55.803 0.201 0.000 0.930 457 Q CB 0.813 29.592 28.738 0.069 0.000 1.193 457 Q HN 0.249 nan 8.270 nan 0.000 0.508 458 R N 1.659 121.904 120.500 -0.425 0.000 2.458 458 R HA 0.103 4.444 4.340 0.001 0.000 0.303 458 R C -2.113 173.787 176.300 -0.668 0.000 1.013 458 R CA -1.092 54.225 56.100 -1.305 0.000 1.026 458 R CB -0.130 29.368 30.300 -1.338 0.000 0.948 458 R HN 0.242 nan 8.270 nan 0.000 0.417 459 P HA -0.072 nan 4.420 nan 0.000 0.265 459 P C -0.184 176.965 177.300 -0.251 0.000 1.193 459 P CA -0.095 62.815 63.100 -0.317 0.000 0.765 459 P CB 1.009 32.562 31.700 -0.245 0.000 0.823 460 V N 2.299 122.104 119.914 -0.181 0.000 3.212 460 V HA 0.065 4.186 4.120 0.001 0.000 0.244 460 V C 0.866 176.891 176.094 -0.116 0.000 1.151 460 V CA 1.027 63.244 62.300 -0.138 0.000 1.119 460 V CB -0.494 31.262 31.823 -0.112 0.000 0.838 460 V HN 0.509 nan 8.190 nan 0.000 0.470 461 N N 0.270 118.898 118.700 -0.121 0.000 2.604 461 N HA 0.142 4.882 4.740 0.001 0.000 0.297 461 N C 0.604 176.036 175.510 -0.130 0.000 1.266 461 N CA -0.274 52.708 53.050 -0.112 0.000 0.961 461 N CB 0.772 39.196 38.487 -0.106 0.000 1.166 461 N HN -0.023 nan 8.380 nan 0.000 0.601 462 D N -0.071 120.247 120.400 -0.135 0.000 2.144 462 D HA -0.044 4.596 4.640 0.001 0.000 0.199 462 D C -0.266 175.914 176.300 -0.200 0.000 0.984 462 D CA 1.691 55.594 54.000 -0.160 0.000 0.834 462 D CB 0.333 41.026 40.800 -0.178 0.000 0.955 462 D HN 0.343 nan 8.370 nan 0.000 0.465 463 M N -0.535 118.944 119.600 -0.202 0.000 2.531 463 M HA 0.303 4.784 4.480 0.001 0.000 0.286 463 M C -0.676 175.518 176.300 -0.177 0.000 1.232 463 M CA -0.991 54.177 55.300 -0.220 0.000 0.877 463 M CB 2.288 34.732 32.600 -0.260 0.000 1.726 463 M HN -0.329 nan 8.290 nan 0.000 0.463 464 N N 0.826 119.411 118.700 -0.193 0.000 2.447 464 N HA 0.540 5.280 4.740 0.001 0.000 0.271 464 N C -0.616 174.798 175.510 -0.160 0.000 1.226 464 N CA -0.450 52.495 53.050 -0.175 0.000 0.980 464 N CB 0.810 39.174 38.487 -0.206 0.000 1.206 464 N HN 0.594 nan 8.380 nan 0.000 0.558 465 I N 1.234 121.716 120.570 -0.148 0.000 2.683 465 I HA -0.029 4.142 4.170 0.001 0.000 0.286 465 I C 1.015 177.027 176.117 -0.176 0.000 1.175 465 I CA -0.158 61.060 61.300 -0.137 0.000 1.429 465 I CB 0.169 38.095 38.000 -0.123 0.000 1.371 465 I HN 0.437 nan 8.210 nan 0.000 0.569 466 A N 5.542 128.271 122.820 -0.151 0.000 2.425 466 A HA 0.425 4.746 4.320 0.001 0.000 0.242 466 A C 0.159 177.691 177.584 -0.087 0.000 1.077 466 A CA 0.001 51.969 52.037 -0.116 0.000 0.781 466 A CB 0.691 19.651 19.000 -0.065 0.000 1.020 466 A HN 0.670 nan 8.150 nan 0.000 0.494 467 S N -0.311 115.452 115.700 0.105 0.000 2.546 467 S HA 0.796 5.267 4.470 0.001 0.000 0.274 467 S C 0.044 174.883 174.600 0.398 0.000 1.121 467 S CA 0.450 58.776 58.200 0.209 0.000 0.887 467 S CB 1.414 64.633 63.200 0.031 0.000 1.094 467 S HN 2.266 nan 8.310 nan 0.000 0.474 468 G N 1.525 110.518 108.800 0.322 0.000 2.563 468 G HA2 0.176 4.136 3.960 0.001 0.000 0.068 468 G HA3 0.176 4.136 3.960 0.001 0.000 0.068 468 G C -1.340 173.525 174.900 -0.059 0.000 1.001 468 G CA 0.279 45.444 45.100 0.109 0.000 1.188 468 G HN 1.019 nan 8.290 nan 0.000 0.512 469 C N 3.232 122.378 119.300 -0.256 0.000 2.317 469 C HA 0.501 4.962 4.460 0.001 0.000 0.306 469 C C -0.733 174.046 174.990 -0.352 0.000 1.087 469 C CA -0.689 58.231 59.018 -0.163 0.000 1.529 469 C CB 1.049 28.880 27.740 0.151 0.000 1.880 469 C HN 0.560 nan 8.230 nan 0.000 0.417 470 P HA -0.093 nan 4.420 nan 0.000 0.220 470 P C 0.532 177.760 177.300 -0.120 0.000 1.148 470 P CA 1.293 64.300 63.100 -0.156 0.000 0.803 470 P CB 0.381 32.085 31.700 0.008 0.000 0.782 471 L N -1.848 119.280 121.223 -0.158 0.000 3.062 471 L HA 0.242 4.583 4.340 0.001 0.000 0.255 471 L C 1.757 178.562 176.870 -0.108 0.000 1.274 471 L CA -0.589 54.044 54.840 -0.345 0.000 1.047 471 L CB -0.619 41.152 42.059 -0.479 0.000 1.402 471 L HN -0.216 nan 8.230 nan 0.000 0.550 472 F N 1.038 120.920 119.950 -0.113 0.000 2.043 472 F HA -0.249 4.278 4.527 0.001 0.000 0.297 472 F C 1.067 176.874 175.800 0.012 0.000 1.118 472 F CA 1.114 59.085 58.000 -0.047 0.000 1.202 472 F CB 0.124 39.095 39.000 -0.049 0.000 0.965 472 F HN 0.271 nan 8.300 nan 0.000 0.482 473 C N 1.001 120.359 119.300 0.097 0.000 2.642 473 C HA 0.489 4.950 4.460 0.001 0.000 0.344 473 C C -2.708 172.367 174.990 0.142 0.000 1.110 473 C CA -1.854 57.162 59.018 -0.003 0.000 1.298 473 C CB 0.964 28.643 27.740 -0.102 0.000 1.827 473 C HN 0.079 nan 8.230 nan 0.000 0.467 474 P HA 0.089 nan 4.420 nan 0.000 0.267 474 P C 0.770 177.992 177.300 -0.130 0.000 1.205 474 P CA 0.175 63.149 63.100 -0.209 0.000 0.765 474 P CB 0.775 32.390 31.700 -0.142 0.000 0.828 475 V N 2.814 122.637 119.914 -0.151 0.000 2.392 475 V HA -0.288 3.832 4.120 0.001 0.000 0.249 475 V C 2.266 178.349 176.094 -0.019 0.000 1.059 475 V CA 2.736 65.013 62.300 -0.039 0.000 1.051 475 V CB -1.399 30.405 31.823 -0.032 0.000 0.658 475 V HN 0.681 nan 8.190 nan 0.000 0.455 476 S N 0.125 115.793 115.700 -0.053 0.000 2.356 476 S HA -0.315 4.156 4.470 0.001 0.000 0.223 476 S C 1.934 176.538 174.600 0.007 0.000 1.032 476 S CA 1.799 59.987 58.200 -0.020 0.000 1.005 476 S CB -0.451 62.729 63.200 -0.033 0.000 0.867 476 S HN 0.629 nan 8.310 nan 0.000 0.449 477 K N 1.400 121.795 120.400 -0.008 0.000 1.975 477 K HA -0.227 4.093 4.320 0.001 0.000 0.225 477 K C 1.476 178.128 176.600 0.085 0.000 1.050 477 K CA 1.982 58.284 56.287 0.025 0.000 0.992 477 K CB -0.481 32.004 32.500 -0.025 0.000 0.738 477 K HN 0.682 nan 8.250 nan 0.000 0.446 478 M N -1.952 117.680 119.600 0.054 0.000 2.088 478 M HA 0.366 4.847 4.480 0.001 0.000 0.197 478 M C 1.084 177.453 176.300 0.116 0.000 1.105 478 M CA 1.185 56.578 55.300 0.154 0.000 1.275 478 M CB -0.165 32.455 32.600 0.033 0.000 1.111 478 M HN 0.505 nan 8.290 nan 0.000 0.664 479 E N -1.376 118.898 120.200 0.124 0.000 5.289 479 E HA -0.271 4.079 4.350 0.001 0.000 0.167 479 E C 1.285 177.973 176.600 0.148 0.000 1.276 479 E CA 3.283 59.807 56.400 0.206 0.000 2.067 479 E CB -2.789 27.068 29.700 0.262 0.000 1.871 479 E HN 1.278 nan 8.360 nan 0.000 0.359 480 A N 0.720 123.601 122.820 0.101 0.000 3.819 480 A HA 0.668 4.988 4.320 0.001 0.000 0.178 480 A C 2.007 179.627 177.584 0.060 0.000 1.817 480 A CA 2.453 54.533 52.037 0.071 0.000 1.119 480 A CB -0.814 18.216 19.000 0.050 0.000 1.166 480 A HN 1.813 nan 8.150 nan 0.000 0.392 481 K N -1.360 119.069 120.400 0.048 0.000 2.583 481 K HA 0.580 4.901 4.320 0.001 0.000 0.266 481 K C 0.266 176.889 176.600 0.038 0.000 1.037 481 K CA 0.323 56.628 56.287 0.031 0.000 0.996 481 K CB -0.712 31.800 32.500 0.019 0.000 1.307 481 K HN 1.056 nan 8.250 nan 0.000 0.502 482 N N -2.803 115.897 118.700 0.001 0.000 6.956 482 N HA -0.171 4.570 4.740 0.001 0.000 0.425 482 N C -0.127 175.316 175.510 -0.112 0.000 0.953 482 N CA 0.916 53.938 53.050 -0.048 0.000 1.318 482 N CB -1.141 37.379 38.487 0.054 0.000 0.823 482 N HN 0.963 nan 8.380 nan 0.000 0.265 483 S N -2.060 113.470 115.700 -0.284 0.000 2.741 483 S HA 0.336 4.806 4.470 0.001 0.000 0.247 483 S C 0.250 174.664 174.600 -0.310 0.000 1.050 483 S CA -0.490 57.550 58.200 -0.267 0.000 1.025 483 S CB -0.310 62.738 63.200 -0.253 0.000 0.897 483 S HN 0.553 nan 8.310 nan 0.000 0.508 484 Y N 0.877 121.154 120.300 -0.038 0.000 2.448 484 Y HA 0.313 4.863 4.550 0.001 0.000 0.289 484 Y C 0.773 176.598 175.900 -0.124 0.000 1.114 484 Y CA -0.107 57.965 58.100 -0.048 0.000 1.235 484 Y CB 0.373 38.798 38.460 -0.058 0.000 1.045 484 Y HN 0.201 nan 8.280 nan 0.000 0.554 485 V N 1.433 121.325 119.914 -0.036 0.000 2.384 485 V HA 0.495 4.615 4.120 0.001 0.000 0.287 485 V C -0.676 175.377 176.094 -0.068 0.000 1.020 485 V CA -0.747 61.460 62.300 -0.156 0.000 0.850 485 V CB 1.457 33.151 31.823 -0.215 0.000 0.987 485 V HN 0.039 nan 8.190 nan 0.000 0.436 486 R N 3.271 123.741 120.500 -0.051 0.000 2.574 486 R HA 0.480 4.821 4.340 0.001 0.000 0.288 486 R C -0.603 175.694 176.300 -0.005 0.000 1.004 486 R CA -0.287 55.808 56.100 -0.009 0.000 0.895 486 R CB 1.035 31.352 30.300 0.028 0.000 1.191 486 R HN 0.704 nan 8.270 nan 0.000 0.444 487 D N 3.413 123.816 120.400 0.004 0.000 2.686 487 D HA -0.235 4.406 4.640 0.001 0.000 0.235 487 D C -0.542 175.759 176.300 0.003 0.000 1.160 487 D CA 1.869 55.874 54.000 0.008 0.000 0.645 487 D CB -0.771 40.038 40.800 0.015 0.000 1.039 487 D HN 0.917 nan 8.370 nan 0.000 0.423 488 D N -1.925 118.482 120.400 0.013 0.000 2.708 488 D HA -0.209 4.431 4.640 0.001 0.000 0.236 488 D C -0.562 175.753 176.300 0.025 0.000 1.146 488 D CA 1.527 55.556 54.000 0.049 0.000 0.662 488 D CB -0.788 40.048 40.800 0.059 0.000 1.059 488 D HN 0.720 nan 8.370 nan 0.000 0.428 489 A N -0.421 122.351 122.820 -0.080 0.000 2.606 489 A HA 0.784 5.104 4.320 0.001 0.000 0.293 489 A C -0.425 176.960 177.584 -0.332 0.000 1.082 489 A CA -0.441 51.481 52.037 -0.192 0.000 0.685 489 A CB 1.302 20.163 19.000 -0.231 0.000 1.284 489 A HN 0.732 nan 8.150 nan 0.000 0.408 490 I N -2.708 117.591 120.570 -0.452 0.000 3.074 490 I HA 0.891 5.062 4.170 0.001 0.000 0.310 490 I C -1.701 174.108 176.117 -0.514 0.000 1.153 490 I CA -1.060 60.004 61.300 -0.394 0.000 0.993 490 I CB 2.212 39.961 38.000 -0.418 0.000 1.237 490 I HN 0.430 nan 8.210 nan 0.000 0.443 491 F N 4.221 124.109 119.950 -0.104 0.000 2.467 491 F HA 0.600 5.128 4.527 0.001 0.000 0.336 491 F C -0.242 175.534 175.800 -0.040 0.000 1.123 491 F CA -0.716 57.235 58.000 -0.081 0.000 0.964 491 F CB 1.812 40.780 39.000 -0.054 0.000 1.136 491 F HN 0.166 nan 8.300 nan 0.000 0.447 492 I N 3.317 123.961 120.570 0.123 0.000 2.412 492 I HA 0.386 4.556 4.170 0.001 0.000 0.296 492 I C -0.416 175.811 176.117 0.184 0.000 0.987 492 I CA -0.886 60.514 61.300 0.168 0.000 1.180 492 I CB 1.833 39.967 38.000 0.224 0.000 1.340 492 I HN 0.569 nan 8.210 nan 0.000 0.455 493 K N 4.451 124.936 120.400 0.142 0.000 2.378 493 K HA 0.821 5.141 4.320 0.001 0.000 0.252 493 K C -1.460 175.197 176.600 0.095 0.000 0.931 493 K CA -0.494 55.837 56.287 0.074 0.000 0.794 493 K CB 2.343 34.845 32.500 0.004 0.000 1.181 493 K HN 0.752 nan 8.250 nan 0.000 0.425 494 A N 4.877 127.745 122.820 0.081 0.000 2.365 494 A HA 0.702 5.023 4.320 0.001 0.000 0.318 494 A C -1.042 176.560 177.584 0.031 0.000 1.091 494 A CA -0.847 51.248 52.037 0.096 0.000 0.763 494 A CB 0.701 19.834 19.000 0.221 0.000 1.248 494 A HN 0.717 nan 8.150 nan 0.000 0.442 495 I N 2.624 123.216 120.570 0.037 0.000 2.468 495 I HA 0.297 4.468 4.170 0.001 0.000 0.284 495 I C -0.911 175.225 176.117 0.032 0.000 1.038 495 I CA -0.767 60.551 61.300 0.030 0.000 1.083 495 I CB 2.002 40.003 38.000 0.001 0.000 1.223 495 I HN 0.299 nan 8.210 nan 0.000 0.443 496 V N 4.764 124.751 119.914 0.121 0.000 2.383 496 V HA 0.135 4.255 4.120 0.001 0.000 0.275 496 V C 0.036 176.168 176.094 0.063 0.000 1.036 496 V CA -0.473 61.890 62.300 0.105 0.000 0.889 496 V CB 1.530 33.531 31.823 0.298 0.000 0.985 496 V HN 0.694 nan 8.190 nan 0.000 0.459 497 D N 3.671 124.059 120.400 -0.020 0.000 2.455 497 D HA 0.124 4.764 4.640 0.001 0.000 0.241 497 D C 0.771 177.061 176.300 -0.016 0.000 1.138 497 D CA 0.175 54.158 54.000 -0.028 0.000 0.877 497 D CB 0.879 41.636 40.800 -0.072 0.000 1.187 497 D HN 0.474 nan 8.370 nan 0.000 0.451 498 L N 2.555 123.783 121.223 0.009 0.000 2.640 498 L HA 0.143 4.483 4.340 0.001 0.000 0.230 498 L C 0.648 177.517 176.870 -0.002 0.000 1.123 498 L CA -0.190 54.665 54.840 0.025 0.000 0.900 498 L CB -0.259 41.837 42.059 0.061 0.000 1.146 498 L HN 0.392 nan 8.230 nan 0.000 0.484 499 T N 1.346 115.884 114.554 -0.026 0.000 2.800 499 T HA 0.172 4.523 4.350 0.001 0.000 0.283 499 T C 1.280 175.956 174.700 -0.041 0.000 0.999 499 T CA 1.227 63.307 62.100 -0.032 0.000 1.176 499 T CB 0.563 69.403 68.868 -0.045 0.000 0.973 499 T HN 0.650 nan 8.240 nan 0.000 0.519 500 G N 2.555 111.341 108.800 -0.024 0.000 2.176 500 G HA2 -0.200 3.761 3.960 0.001 0.000 0.253 500 G HA3 -0.200 3.761 3.960 0.001 0.000 0.253 500 G C 0.049 174.944 174.900 -0.009 0.000 0.979 500 G CA -0.013 45.073 45.100 -0.024 0.000 0.641 500 G HN 0.647 nan 8.290 nan 0.000 0.530 501 L N 0.000 121.228 121.223 0.008 0.000 2.949 501 L HA 0.000 4.341 4.340 0.001 0.000 0.249 501 L CA 0.000 54.860 54.840 0.033 0.000 0.813 501 L CB 0.000 42.102 42.059 0.071 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502