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_E 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 0.000 177.589 177.584 0.009 0.000 1.274 334 A CA 0.000 52.041 52.037 0.007 0.000 0.836 334 A CB 0.000 19.003 19.000 0.006 0.000 0.831 335 M N -0.105 119.501 119.600 0.009 0.000 2.193 335 M HA 0.597 5.077 4.480 0.000 0.000 0.265 335 M C 2.273 178.581 176.300 0.013 0.000 1.071 335 M CA 2.445 57.752 55.300 0.011 0.000 1.140 335 M CB -1.881 30.726 32.600 0.011 0.000 1.369 335 M HN 1.477 nan 8.290 nan 0.000 0.423 336 A N 0.790 123.617 122.820 0.012 0.000 2.119 336 A HA 0.266 4.586 4.320 0.000 0.000 0.216 336 A C 1.811 179.403 177.584 0.013 0.000 1.152 336 A CA 1.877 53.922 52.037 0.013 0.000 0.708 336 A CB -1.563 17.444 19.000 0.012 0.000 0.805 336 A HN 0.765 nan 8.150 nan 0.000 0.460 337 D N -0.109 120.298 120.400 0.011 0.000 2.165 337 D HA 0.067 4.707 4.640 0.000 0.000 0.213 337 D C 1.861 178.169 176.300 0.014 0.000 0.983 337 D CA 1.144 55.150 54.000 0.010 0.000 0.881 337 D CB -0.714 40.090 40.800 0.007 0.000 1.028 337 D HN 0.289 nan 8.370 nan 0.000 0.457 338 L N 1.127 122.359 121.223 0.014 0.000 2.137 338 L HA -0.044 4.296 4.340 0.000 0.000 0.213 338 L C 2.650 179.533 176.870 0.022 0.000 1.085 338 L CA 3.098 57.948 54.840 0.017 0.000 0.760 338 L CB -0.778 41.290 42.059 0.016 0.000 0.893 338 L HN 0.426 nan 8.230 nan 0.000 0.434 339 E N -1.215 118.998 120.200 0.021 0.000 2.418 339 E HA -0.056 4.294 4.350 0.000 0.000 0.197 339 E C 1.974 178.592 176.600 0.030 0.000 1.026 339 E CA 1.267 57.682 56.400 0.026 0.000 0.862 339 E CB -0.995 28.719 29.700 0.024 0.000 0.799 339 E HN 0.786 nan 8.360 nan 0.000 0.518 340 Q N -0.653 119.162 119.800 0.026 0.000 2.297 340 Q HA 0.262 4.602 4.340 0.000 0.000 0.203 340 Q C 2.501 178.519 176.000 0.030 0.000 0.931 340 Q CA 1.611 57.431 55.803 0.027 0.000 0.885 340 Q CB -0.782 27.967 28.738 0.019 0.000 0.991 340 Q HN 0.761 nan 8.270 nan 0.000 0.498 341 K N 0.135 120.552 120.400 0.028 0.000 2.103 341 K HA 0.181 4.501 4.320 0.000 0.000 0.204 341 K C 2.266 178.892 176.600 0.044 0.000 1.052 341 K CA 1.288 57.595 56.287 0.033 0.000 0.945 341 K CB -0.787 31.730 32.500 0.029 0.000 0.722 341 K HN 0.422 nan 8.250 nan 0.000 0.443 342 V N 0.409 120.349 119.914 0.043 0.000 2.871 342 V HA -0.081 4.039 4.120 0.000 0.000 0.256 342 V C 2.311 178.440 176.094 0.058 0.000 1.082 342 V CA 1.090 63.419 62.300 0.049 0.000 1.105 342 V CB -0.059 31.789 31.823 0.041 0.000 0.713 342 V HN 0.450 nan 8.190 nan 0.000 0.473 343 L N 0.956 122.213 121.223 0.056 0.000 2.131 343 L HA 0.046 4.386 4.340 0.000 0.000 0.206 343 L C 2.689 179.606 176.870 0.078 0.000 1.087 343 L CA 2.334 57.214 54.840 0.066 0.000 0.767 343 L CB -0.813 41.282 42.059 0.060 0.000 0.917 343 L HN 0.417 nan 8.230 nan 0.000 0.441 344 E N -0.809 119.430 120.200 0.066 0.000 2.072 344 E HA -0.216 4.134 4.350 0.000 0.000 0.190 344 E C 2.034 178.689 176.600 0.092 0.000 0.982 344 E CA 1.732 58.172 56.400 0.066 0.000 0.803 344 E CB -0.730 28.994 29.700 0.040 0.000 0.755 344 E HN 0.576 nan 8.360 nan 0.000 0.453 345 M N -0.128 119.527 119.600 0.092 0.000 2.086 345 M HA -0.120 4.361 4.480 0.000 0.000 0.261 345 M C 2.541 178.916 176.300 0.124 0.000 1.067 345 M CA 2.043 57.410 55.300 0.113 0.000 1.116 345 M CB -0.201 32.454 32.600 0.092 0.000 1.348 345 M HN 0.521 nan 8.290 nan 0.000 0.407 346 E N 0.528 120.792 120.200 0.106 0.000 2.171 346 E HA -0.218 4.133 4.350 0.000 0.000 0.197 346 E C 1.420 178.098 176.600 0.130 0.000 0.997 346 E CA 1.482 57.947 56.400 0.107 0.000 0.810 346 E CB 0.059 29.813 29.700 0.090 0.000 0.738 346 E HN 0.513 nan 8.360 nan 0.000 0.467 347 A N 0.787 123.700 122.820 0.154 0.000 2.348 347 A HA 0.132 4.452 4.320 0.000 0.000 0.224 347 A C 0.773 178.520 177.584 0.272 0.000 1.227 347 A CA 0.226 52.389 52.037 0.211 0.000 0.885 347 A CB 0.052 19.201 19.000 0.249 0.000 0.933 347 A HN 0.275 nan 8.150 nan 0.000 0.506 348 S N 0.711 116.526 115.700 0.192 0.000 2.564 348 S HA 0.481 4.951 4.470 0.000 0.000 0.278 348 S C 0.164 174.824 174.600 0.101 0.000 1.333 348 S CA 0.370 58.647 58.200 0.129 0.000 1.048 348 S CB 0.713 63.964 63.200 0.085 0.000 0.900 348 S HN 0.767 nan 8.310 nan 0.000 0.505 349 T N -0.496 114.076 114.554 0.029 0.000 2.909 349 T HA 0.573 4.923 4.350 0.000 0.000 0.299 349 T C -1.179 173.475 174.700 -0.077 0.000 1.073 349 T CA -0.755 61.402 62.100 0.095 0.000 0.999 349 T CB 0.896 69.894 68.868 0.216 0.000 1.098 349 T HN 0.594 nan 8.240 nan 0.000 0.477 350 Y N 1.286 121.716 120.300 0.217 0.000 2.617 350 Y HA 0.325 4.875 4.550 0.000 0.000 0.328 350 Y C 0.375 176.379 175.900 0.173 0.000 0.946 350 Y CA -1.011 57.205 58.100 0.192 0.000 1.241 350 Y CB 0.376 38.854 38.460 0.030 0.000 1.226 350 Y HN 0.845 nan 8.280 nan 0.000 0.582 351 D N -2.444 118.130 120.400 0.290 0.000 2.651 351 D HA 0.204 4.844 4.640 0.000 0.000 0.280 351 D C 1.468 177.906 176.300 0.230 0.000 1.496 351 D CA 0.170 54.305 54.000 0.225 0.000 0.792 351 D CB 0.055 40.954 40.800 0.165 0.000 1.144 351 D HN 0.278 nan 8.370 nan 0.000 0.470 352 G N -0.181 108.817 108.800 0.330 0.000 2.189 352 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 352 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 352 G C 0.091 175.155 174.900 0.274 0.000 0.975 352 G CA 0.562 45.899 45.100 0.394 0.000 0.644 352 G HN 0.474 nan 8.290 nan 0.000 0.537 353 V N 0.531 120.535 119.914 0.150 0.000 2.398 353 V HA 0.767 4.887 4.120 0.000 0.000 0.286 353 V C -0.405 175.648 176.094 -0.068 0.000 1.026 353 V CA -0.669 61.644 62.300 0.021 0.000 0.868 353 V CB 1.558 33.400 31.823 0.032 0.000 0.982 353 V HN 0.362 nan 8.190 nan 0.000 0.443 354 F N 5.773 125.456 119.950 -0.445 0.000 2.574 354 F HA 0.700 5.227 4.527 0.000 0.000 0.313 354 F C -0.802 174.856 175.800 -0.237 0.000 1.130 354 F CA -0.905 56.772 58.000 -0.539 0.000 0.936 354 F CB 1.576 39.740 39.000 -1.395 0.000 1.219 354 F HN 0.322 nan 8.300 nan 0.000 0.445 355 I N 5.041 125.139 120.570 -0.787 0.000 2.418 355 I HA 0.176 4.346 4.170 0.000 0.000 0.287 355 I C -1.668 174.113 176.117 -0.559 0.000 1.008 355 I CA -0.647 60.390 61.300 -0.438 0.000 1.104 355 I CB 1.449 39.337 38.000 -0.187 0.000 1.264 355 I HN 0.592 nan 8.210 nan 0.000 0.438 356 W N 8.447 129.485 121.300 -0.438 0.000 2.294 356 W HA 0.363 5.023 4.660 0.000 0.000 0.314 356 W C -0.343 176.119 176.519 -0.097 0.000 1.044 356 W CA -1.522 55.666 57.345 -0.261 0.000 1.284 356 W CB 0.953 30.408 29.460 -0.009 0.000 1.231 356 W HN 0.322 nan 8.180 nan 0.000 0.419 357 K N 7.220 127.634 120.400 0.023 0.000 2.267 357 K HA 0.331 4.651 4.320 0.000 0.000 0.282 357 K C -0.539 175.814 176.600 -0.412 0.000 1.078 357 K CA -0.285 55.779 56.287 -0.372 0.000 0.903 357 K CB 0.202 32.531 32.500 -0.286 0.000 1.111 357 K HN 0.527 nan 8.250 nan 0.000 0.475 358 I N 3.924 124.152 120.570 -0.570 0.000 2.287 358 I HA 0.087 4.257 4.170 0.000 0.000 0.290 358 I C 0.005 175.973 176.117 -0.248 0.000 1.069 358 I CA -0.320 60.708 61.300 -0.454 0.000 1.237 358 I CB 1.450 39.128 38.000 -0.538 0.000 1.418 358 I HN 0.569 nan 8.210 nan 0.000 0.481 359 S N 3.588 119.193 115.700 -0.159 0.000 2.707 359 S HA 0.147 4.617 4.470 0.000 0.000 0.276 359 S C 0.515 175.104 174.600 -0.019 0.000 1.179 359 S CA -0.332 57.818 58.200 -0.083 0.000 0.992 359 S CB 0.771 63.934 63.200 -0.063 0.000 1.030 359 S HN 0.761 nan 8.310 nan 0.000 0.554 360 D N -0.491 119.913 120.400 0.006 0.000 2.811 360 D HA -0.190 4.450 4.640 0.000 0.000 0.231 360 D C 0.314 176.620 176.300 0.010 0.000 1.157 360 D CA 0.291 54.296 54.000 0.007 0.000 0.716 360 D CB -1.157 39.635 40.800 -0.014 0.000 1.077 360 D HN 0.479 nan 8.370 nan 0.000 0.428 361 F N 0.581 120.478 119.950 -0.090 0.000 2.087 361 F HA -0.241 4.286 4.527 0.000 0.000 0.299 361 F C 2.225 177.991 175.800 -0.057 0.000 1.100 361 F CA 2.557 60.503 58.000 -0.091 0.000 1.226 361 F CB -0.544 38.399 39.000 -0.095 0.000 0.983 361 F HN 0.165 nan 8.300 nan 0.000 0.479 362 A N 0.167 122.978 122.820 -0.015 0.000 1.933 362 A HA -0.202 4.118 4.320 0.000 0.000 0.218 362 A C 2.378 179.870 177.584 -0.154 0.000 1.175 362 A CA 1.716 53.699 52.037 -0.090 0.000 0.628 362 A CB -0.825 18.194 19.000 0.032 0.000 0.814 362 A HN 0.507 nan 8.150 nan 0.000 0.444 363 R N -0.059 120.372 120.500 -0.114 0.000 2.062 363 R HA -0.093 4.247 4.340 0.000 0.000 0.229 363 R C 2.022 178.235 176.300 -0.145 0.000 1.128 363 R CA 1.677 57.717 56.100 -0.100 0.000 0.960 363 R CB -0.248 30.016 30.300 -0.060 0.000 0.855 363 R HN 0.489 nan 8.270 nan 0.000 0.432 364 K N -0.057 120.230 120.400 -0.188 0.000 2.147 364 K HA -0.118 4.202 4.320 0.000 0.000 0.205 364 K C 2.305 178.747 176.600 -0.265 0.000 1.049 364 K CA 0.866 57.032 56.287 -0.201 0.000 0.936 364 K CB -0.144 32.237 32.500 -0.199 0.000 0.722 364 K HN 0.055 nan 8.250 nan 0.000 0.446 365 R N 1.433 121.679 120.500 -0.423 0.000 2.073 365 R HA -0.165 4.175 4.340 0.000 0.000 0.234 365 R C 2.311 178.485 176.300 -0.209 0.000 1.134 365 R CA 1.766 57.617 56.100 -0.415 0.000 0.952 365 R CB -0.212 29.717 30.300 -0.618 0.000 0.850 365 R HN 0.189 nan 8.270 nan 0.000 0.433 366 Q N 1.161 120.859 119.800 -0.169 0.000 2.084 366 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 366 Q C 1.550 177.503 176.000 -0.077 0.000 0.978 366 Q CA 1.978 57.723 55.803 -0.097 0.000 0.844 366 Q CB -0.127 28.565 28.738 -0.076 0.000 0.898 366 Q HN 0.429 nan 8.270 nan 0.000 0.426 367 E N -0.463 119.685 120.200 -0.086 0.000 2.204 367 E HA -0.127 4.224 4.350 0.000 0.000 0.194 367 E C 1.742 178.307 176.600 -0.059 0.000 0.989 367 E CA 0.755 57.116 56.400 -0.065 0.000 0.824 367 E CB -0.125 29.534 29.700 -0.067 0.000 0.756 367 E HN 0.513 nan 8.360 nan 0.000 0.477 368 A N 0.876 123.653 122.820 -0.071 0.000 1.874 368 A HA -0.089 4.231 4.320 0.000 0.000 0.214 368 A C 2.494 180.067 177.584 -0.019 0.000 1.189 368 A CA 0.769 52.779 52.037 -0.045 0.000 0.615 368 A CB -0.575 18.396 19.000 -0.047 0.000 0.830 368 A HN 0.096 nan 8.150 nan 0.000 0.443 369 V N 0.208 120.105 119.914 -0.029 0.000 2.324 369 V HA -0.291 3.830 4.120 0.000 0.000 0.250 369 V C 2.965 179.054 176.094 -0.009 0.000 1.060 369 V CA 2.078 64.371 62.300 -0.013 0.000 1.042 369 V CB -1.246 30.564 31.823 -0.023 0.000 0.650 369 V HN 0.594 nan 8.190 nan 0.000 0.450 370 A N -0.847 121.962 122.820 -0.018 0.000 2.119 370 A HA 0.270 4.590 4.320 0.000 0.000 0.217 370 A C 2.129 179.707 177.584 -0.009 0.000 1.153 370 A CA 1.449 53.477 52.037 -0.014 0.000 0.692 370 A CB -0.561 18.427 19.000 -0.020 0.000 0.799 370 A HN 1.320 nan 8.150 nan 0.000 0.458 371 G N -1.456 107.339 108.800 -0.009 0.000 2.175 371 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 371 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 371 G C 0.999 175.890 174.900 -0.014 0.000 0.982 371 G CA 0.717 45.814 45.100 -0.004 0.000 0.641 371 G HN 0.524 nan 8.290 nan 0.000 0.527 372 R N -0.369 120.118 120.500 -0.022 0.000 2.093 372 R HA 0.376 4.716 4.340 0.000 0.000 0.224 372 R C 1.061 177.339 176.300 -0.037 0.000 1.101 372 R CA 1.280 57.364 56.100 -0.026 0.000 0.979 372 R CB 0.153 30.438 30.300 -0.025 0.000 0.877 372 R HN 0.489 nan 8.270 nan 0.000 0.441 373 I N 0.698 121.238 120.570 -0.049 0.000 2.714 373 I HA 0.196 4.366 4.170 0.000 0.000 0.276 373 I C -2.191 173.870 176.117 -0.093 0.000 1.196 373 I CA -1.740 59.517 61.300 -0.073 0.000 1.068 373 I CB 2.224 40.183 38.000 -0.069 0.000 1.291 373 I HN -0.143 nan 8.210 nan 0.000 0.530 374 P HA -0.043 nan 4.420 nan 0.000 0.216 374 P C 0.345 177.481 177.300 -0.274 0.000 1.153 374 P CA 0.861 63.905 63.100 -0.094 0.000 0.848 374 P CB 0.448 32.131 31.700 -0.028 0.000 0.787 375 A N -1.158 121.385 122.820 -0.461 0.000 2.469 375 A HA 0.729 5.050 4.320 0.000 0.000 0.299 375 A C -1.136 176.186 177.584 -0.436 0.000 1.098 375 A CA -0.616 51.006 52.037 -0.690 0.000 0.737 375 A CB 1.075 19.220 19.000 -1.424 0.000 1.312 375 A HN -0.097 nan 8.150 nan 0.000 0.414 376 I N 0.543 120.933 120.570 -0.301 0.000 2.582 376 I HA 0.417 4.587 4.170 0.000 0.000 0.292 376 I C -1.209 174.908 176.117 0.001 0.000 1.066 376 I CA -0.263 60.987 61.300 -0.084 0.000 1.053 376 I CB 2.041 40.116 38.000 0.125 0.000 1.241 376 I HN 0.609 nan 8.210 nan 0.000 0.421 377 F N 2.882 122.886 119.950 0.090 0.000 2.379 377 F HA 0.414 4.941 4.527 0.000 0.000 0.332 377 F C 1.013 176.734 175.800 -0.132 0.000 1.096 377 F CA -0.310 57.663 58.000 -0.044 0.000 1.105 377 F CB 1.788 40.725 39.000 -0.104 0.000 1.189 377 F HN 0.492 nan 8.300 nan 0.000 0.515 378 S N 1.970 117.443 115.700 -0.379 0.000 2.730 378 S HA 0.669 5.139 4.470 0.000 0.000 0.284 378 S C -2.748 171.622 174.600 -0.384 0.000 1.153 378 S CA -1.509 56.152 58.200 -0.899 0.000 0.995 378 S CB 1.466 63.518 63.200 -1.913 0.000 1.058 378 S HN 0.232 nan 8.310 nan 0.000 0.552 379 P HA 0.405 nan 4.420 nan 0.000 0.273 379 P C -0.994 176.094 177.300 -0.353 0.000 1.250 379 P CA -0.389 62.635 63.100 -0.127 0.000 0.793 379 P CB 0.237 32.001 31.700 0.108 0.000 1.011 380 A N 1.044 123.675 122.820 -0.315 0.000 2.293 380 A HA 0.724 5.045 4.320 0.000 0.000 0.302 380 A C -0.559 176.746 177.584 -0.465 0.000 1.119 380 A CA -0.213 51.528 52.037 -0.493 0.000 0.823 380 A CB -0.281 18.429 19.000 -0.483 0.000 1.097 380 A HN 0.554 nan 8.150 nan 0.000 0.491 381 F N -0.860 118.596 119.950 -0.824 0.000 2.664 381 F HA 0.866 5.393 4.527 0.000 0.000 0.317 381 F C -1.610 173.771 175.800 -0.698 0.000 1.108 381 F CA -1.365 56.268 58.000 -0.612 0.000 0.957 381 F CB 1.111 39.799 39.000 -0.520 0.000 1.365 381 F HN 0.465 nan 8.300 nan 0.000 0.475 382 Y N -0.689 119.505 120.300 -0.177 0.000 2.605 382 Y HA 0.439 4.990 4.550 0.000 0.000 0.343 382 Y C 1.316 177.301 175.900 0.141 0.000 1.036 382 Y CA -0.634 57.411 58.100 -0.092 0.000 1.065 382 Y CB 1.888 40.321 38.460 -0.044 0.000 1.288 382 Y HN 0.786 nan 8.280 nan 0.000 0.481 383 T N -2.852 111.914 114.554 0.354 0.000 2.904 383 T HA 0.121 4.471 4.350 0.000 0.000 0.267 383 T C 0.525 175.406 174.700 0.301 0.000 1.059 383 T CA 1.091 63.395 62.100 0.341 0.000 1.137 383 T CB -0.248 68.853 68.868 0.388 0.000 0.879 383 T HN 0.609 nan 8.240 nan 0.000 0.467 384 S N -0.885 115.004 115.700 0.315 0.000 2.688 384 S HA 0.624 5.095 4.470 0.000 0.000 0.275 384 S C 0.414 175.153 174.600 0.231 0.000 1.175 384 S CA -0.920 57.424 58.200 0.240 0.000 0.818 384 S CB 2.045 65.345 63.200 0.168 0.000 1.157 384 S HN 0.040 nan 8.310 nan 0.000 0.482 385 R N 0.118 120.621 120.500 0.004 0.000 2.103 385 R HA -0.020 4.320 4.340 0.000 0.000 0.242 385 R C 0.177 176.128 176.300 -0.582 0.000 1.142 385 R CA 2.035 57.865 56.100 -0.449 0.000 0.960 385 R CB -0.820 29.066 30.300 -0.689 0.000 0.858 385 R HN 0.779 nan 8.270 nan 0.000 0.439 386 Y N -1.301 119.003 120.300 0.008 0.000 2.699 386 Y HA 0.457 5.007 4.550 0.000 0.000 0.282 386 Y C 0.804 176.728 175.900 0.040 0.000 1.058 386 Y CA -0.321 57.783 58.100 0.007 0.000 1.194 386 Y CB 0.740 39.184 38.460 -0.026 0.000 1.193 386 Y HN 0.112 nan 8.280 nan 0.000 0.562 387 G N -0.866 108.057 108.800 0.205 0.000 2.695 387 G HA2 0.246 4.206 3.960 0.000 0.000 0.213 387 G HA3 0.246 4.206 3.960 0.000 0.000 0.213 387 G C -1.054 173.936 174.900 0.150 0.000 1.406 387 G CA -0.577 44.605 45.100 0.136 0.000 1.049 387 G HN 0.123 nan 8.290 nan 0.000 0.573 388 Y N 0.068 120.488 120.300 0.200 0.000 2.497 388 Y HA 0.298 4.848 4.550 0.000 0.000 0.334 388 Y C 0.952 176.868 175.900 0.028 0.000 1.199 388 Y CA 0.288 58.486 58.100 0.163 0.000 1.425 388 Y CB 0.778 39.364 38.460 0.209 0.000 1.291 388 Y HN 0.230 nan 8.280 nan 0.000 0.562 389 K N 4.001 124.426 120.400 0.041 0.000 2.185 389 K HA 0.647 4.967 4.320 0.000 0.000 0.269 389 K C -1.246 175.032 176.600 -0.538 0.000 0.987 389 K CA -0.352 55.656 56.287 -0.464 0.000 0.865 389 K CB 0.537 32.852 32.500 -0.307 0.000 1.090 389 K HN 0.770 nan 8.250 nan 0.000 0.450 390 M N 2.881 121.934 119.600 -0.911 0.000 2.618 390 M HA 0.464 4.944 4.480 0.000 0.000 0.281 390 M C -1.020 174.640 176.300 -1.067 0.000 1.267 390 M CA -0.925 53.772 55.300 -1.006 0.000 0.845 390 M CB 2.056 34.005 32.600 -1.085 0.000 1.732 390 M HN 0.906 nan 8.290 nan 0.000 0.461 391 C N -0.540 118.287 119.300 -0.788 0.000 3.314 391 C HA 0.875 5.335 4.460 0.000 0.000 0.344 391 C C -1.759 173.077 174.990 -0.256 0.000 1.461 391 C CA -1.053 57.673 59.018 -0.486 0.000 1.249 391 C CB 0.855 28.326 27.740 -0.449 0.000 1.632 391 C HN 0.955 nan 8.230 nan 0.000 0.452 392 L N 0.994 122.119 121.223 -0.163 0.000 2.319 392 L HA 0.773 5.113 4.340 0.000 0.000 0.267 392 L C -0.146 176.754 176.870 0.050 0.000 1.011 392 L CA -0.630 54.216 54.840 0.010 0.000 0.818 392 L CB 1.652 43.766 42.059 0.091 0.000 1.316 392 L HN 0.855 nan 8.230 nan 0.000 0.432 393 R N 1.770 122.409 120.500 0.232 0.000 2.538 393 R HA 0.630 4.970 4.340 0.000 0.000 0.292 393 R C -1.778 174.757 176.300 0.392 0.000 1.008 393 R CA -0.469 55.748 56.100 0.195 0.000 0.896 393 R CB 2.181 32.493 30.300 0.021 0.000 1.187 393 R HN 0.659 nan 8.270 nan 0.000 0.440 394 I N 3.506 124.293 120.570 0.361 0.000 2.569 394 I HA 0.398 4.568 4.170 0.000 0.000 0.296 394 I C -1.489 174.757 176.117 0.216 0.000 1.028 394 I CA -1.009 60.523 61.300 0.388 0.000 1.082 394 I CB 1.534 39.733 38.000 0.333 0.000 1.264 394 I HN 0.674 nan 8.210 nan 0.000 0.429 395 Y N 7.175 127.587 120.300 0.187 0.000 2.587 395 Y HA 0.325 4.875 4.550 0.000 0.000 0.328 395 Y C 0.855 176.813 175.900 0.096 0.000 0.980 395 Y CA -0.664 57.505 58.100 0.115 0.000 1.272 395 Y CB 1.182 39.733 38.460 0.153 0.000 1.094 395 Y HN 0.500 nan 8.280 nan 0.000 0.503 396 L N 1.533 122.835 121.223 0.132 0.000 2.349 396 L HA -0.222 4.118 4.340 0.000 0.000 0.220 396 L C 1.208 178.127 176.870 0.082 0.000 1.130 396 L CA 1.437 56.319 54.840 0.070 0.000 0.791 396 L CB -0.050 41.957 42.059 -0.087 0.000 0.918 396 L HN 0.572 nan 8.230 nan 0.000 0.444 397 N N -0.177 118.593 118.700 0.117 0.000 2.299 397 N HA 0.258 4.998 4.740 0.000 0.000 0.246 397 N C 0.001 175.598 175.510 0.145 0.000 1.254 397 N CA 0.602 53.714 53.050 0.103 0.000 0.879 397 N CB 0.800 39.322 38.487 0.058 0.000 1.214 397 N HN 0.215 nan 8.380 nan 0.000 0.510 398 G N 0.658 109.582 108.800 0.206 0.000 2.699 398 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 398 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 398 G C -1.420 173.527 174.900 0.079 0.000 1.301 398 G CA -0.404 44.796 45.100 0.166 0.000 0.816 398 G HN 0.434 nan 8.290 nan 0.000 0.595 399 D N -0.484 119.876 120.400 -0.067 0.000 2.859 399 D HA 0.723 5.363 4.640 0.000 0.000 0.223 399 D C 1.040 177.276 176.300 -0.107 0.000 1.218 399 D CA 1.616 55.452 54.000 -0.274 0.000 0.850 399 D CB 1.331 41.607 40.800 -0.873 0.000 1.656 399 D HN 2.007 nan 8.370 nan 0.000 0.484 400 G N 1.939 110.684 108.800 -0.092 0.000 2.634 400 G HA2 -0.408 3.552 3.960 0.000 0.000 0.309 400 G HA3 -0.408 3.552 3.960 0.000 0.000 0.309 400 G C 1.307 176.188 174.900 -0.031 0.000 1.265 400 G CA 1.515 46.587 45.100 -0.047 0.000 0.998 400 G HN 1.170 nan 8.290 nan 0.000 0.551 401 T N -1.411 113.122 114.554 -0.036 0.000 2.918 401 T HA 0.159 4.509 4.350 0.000 0.000 0.271 401 T C 2.044 176.694 174.700 -0.084 0.000 1.104 401 T CA 1.886 63.954 62.100 -0.054 0.000 1.114 401 T CB -0.332 68.494 68.868 -0.069 0.000 0.855 401 T HN 1.833 nan 8.240 nan 0.000 0.518 402 G N 0.226 108.983 108.800 -0.072 0.000 3.192 402 G HA2 0.443 4.403 3.960 0.000 0.000 0.239 402 G HA3 0.443 4.403 3.960 0.000 0.000 0.239 402 G C 0.641 175.585 174.900 0.074 0.000 1.084 402 G CA -0.250 44.820 45.100 -0.051 0.000 0.784 402 G HN 0.872 nan 8.290 nan 0.000 0.540 403 R N 0.537 121.061 120.500 0.040 0.000 2.502 403 R HA 0.458 4.798 4.340 0.000 0.000 0.292 403 R C 1.635 177.980 176.300 0.076 0.000 0.998 403 R CA 0.650 56.784 56.100 0.057 0.000 1.056 403 R CB -0.945 29.373 30.300 0.029 0.000 0.939 403 R HN 1.507 nan 8.270 nan 0.000 0.411 404 G N 0.753 109.603 108.800 0.084 0.000 2.220 404 G HA2 -0.351 3.610 3.960 0.000 0.000 0.269 404 G HA3 -0.351 3.610 3.960 0.000 0.000 0.269 404 G C 1.124 176.073 174.900 0.082 0.000 0.977 404 G CA 1.814 46.957 45.100 0.071 0.000 0.634 404 G HN 1.967 nan 8.290 nan 0.000 0.539 405 T N -4.637 109.998 114.554 0.135 0.000 2.964 405 T HA 0.372 4.723 4.350 0.000 0.000 0.250 405 T C 0.650 175.409 174.700 0.097 0.000 0.982 405 T CA 0.720 62.907 62.100 0.146 0.000 0.959 405 T CB 0.507 69.528 68.868 0.254 0.000 1.141 405 T HN 0.598 nan 8.240 nan 0.000 0.494 406 H N -0.031 119.065 119.070 0.043 0.000 2.834 406 H HA 0.544 5.100 4.556 0.000 0.000 0.369 406 H C -1.238 174.145 175.328 0.092 0.000 1.174 406 H CA -1.043 55.038 56.048 0.055 0.000 1.165 406 H CB 2.768 32.557 29.762 0.044 0.000 1.820 406 H HN 0.108 nan 8.280 nan 0.000 0.558 407 L N 1.683 123.047 121.223 0.236 0.000 2.260 407 L HA 0.282 4.622 4.340 0.000 0.000 0.289 407 L C -0.614 176.428 176.870 0.286 0.000 1.057 407 L CA -0.241 54.745 54.840 0.243 0.000 0.811 407 L CB 0.510 42.711 42.059 0.235 0.000 1.184 407 L HN 0.402 nan 8.230 nan 0.000 0.429 408 S N 6.640 122.498 115.700 0.265 0.000 2.442 408 S HA 0.514 4.984 4.470 0.000 0.000 0.297 408 S C -0.486 174.206 174.600 0.154 0.000 1.131 408 S CA -0.516 57.779 58.200 0.159 0.000 1.092 408 S CB 1.331 64.636 63.200 0.174 0.000 0.998 408 S HN 0.592 nan 8.310 nan 0.000 0.478 409 L N 4.428 125.555 121.223 -0.161 0.000 2.333 409 L HA 0.655 4.996 4.340 0.000 0.000 0.280 409 L C -1.785 174.891 176.870 -0.324 0.000 1.004 409 L CA -0.634 54.117 54.840 -0.149 0.000 0.820 409 L CB 0.821 42.584 42.059 -0.492 0.000 1.247 409 L HN 0.564 nan 8.230 nan 0.000 0.416 410 F N 3.384 123.445 119.950 0.184 0.000 2.561 410 F HA 0.434 4.961 4.527 0.000 0.000 0.321 410 F C -0.297 175.679 175.800 0.293 0.000 1.065 410 F CA -0.672 57.465 58.000 0.228 0.000 0.934 410 F CB 1.704 40.816 39.000 0.186 0.000 1.215 410 F HN 0.224 nan 8.300 nan 0.000 0.471 411 F N 1.861 122.041 119.950 0.383 0.000 2.397 411 F HA 0.769 5.296 4.527 0.000 0.000 0.331 411 F C -0.990 174.898 175.800 0.147 0.000 1.090 411 F CA -1.070 57.094 58.000 0.273 0.000 1.065 411 F CB 1.141 40.391 39.000 0.417 0.000 1.184 411 F HN 0.123 nan 8.300 nan 0.000 0.499 412 V N 6.204 125.680 119.914 -0.731 0.000 2.482 412 V HA 0.318 4.438 4.120 0.000 0.000 0.295 412 V C -0.801 174.719 176.094 -0.957 0.000 1.026 412 V CA -0.964 60.956 62.300 -0.634 0.000 0.856 412 V CB 1.421 33.060 31.823 -0.305 0.000 1.001 412 V HN 0.623 nan 8.190 nan 0.000 0.424 413 V N 6.448 125.926 119.914 -0.726 0.000 2.461 413 V HA 0.432 4.553 4.120 0.000 0.000 0.275 413 V C 0.254 176.138 176.094 -0.350 0.000 1.047 413 V CA 0.034 62.007 62.300 -0.544 0.000 0.955 413 V CB 1.223 32.887 31.823 -0.265 0.000 0.988 413 V HN 0.808 nan 8.190 nan 0.000 0.471 414 M N 3.715 123.129 119.600 -0.310 0.000 2.644 414 M HA 0.462 4.942 4.480 0.000 0.000 0.316 414 M C 0.008 176.238 176.300 -0.118 0.000 1.200 414 M CA -0.753 54.397 55.300 -0.250 0.000 0.944 414 M CB 1.741 34.142 32.600 -0.332 0.000 1.691 414 M HN 0.446 nan 8.290 nan 0.000 0.471 415 K N 1.378 121.705 120.400 -0.121 0.000 2.351 415 K HA 0.226 4.546 4.320 0.000 0.000 0.287 415 K C -0.162 176.433 176.600 -0.007 0.000 1.068 415 K CA -0.082 56.166 56.287 -0.066 0.000 0.998 415 K CB 0.021 32.466 32.500 -0.090 0.000 0.968 415 K HN 0.820 nan 8.250 nan 0.000 0.464 416 G N 4.054 112.904 108.800 0.083 0.000 2.451 416 G HA2 0.208 4.168 3.960 0.000 0.000 0.303 416 G HA3 0.208 4.168 3.960 0.000 0.000 0.303 416 G C -1.500 173.478 174.900 0.130 0.000 1.166 416 G CA -1.353 43.830 45.100 0.138 0.000 0.884 416 G HN 0.534 nan 8.290 nan 0.000 0.514 417 P HA -0.075 nan 4.420 nan 0.000 0.220 417 P C 0.529 177.894 177.300 0.108 0.000 1.148 417 P CA 0.818 63.985 63.100 0.111 0.000 0.803 417 P CB 0.462 32.235 31.700 0.122 0.000 0.782 418 N N -0.153 118.629 118.700 0.137 0.000 2.238 418 N HA 0.010 4.750 4.740 0.000 0.000 0.222 418 N C 0.544 176.128 175.510 0.123 0.000 1.133 418 N CA -0.069 53.047 53.050 0.110 0.000 0.854 418 N CB 0.008 38.569 38.487 0.124 0.000 1.041 418 N HN 0.002 nan 8.380 nan 0.000 0.510 419 D N 1.759 122.268 120.400 0.181 0.000 2.203 419 D HA -0.140 4.500 4.640 0.000 0.000 0.199 419 D C 1.812 178.313 176.300 0.334 0.000 0.997 419 D CA 0.775 54.978 54.000 0.339 0.000 0.863 419 D CB 0.021 40.984 40.800 0.272 0.000 0.928 419 D HN 0.291 nan 8.370 nan 0.000 0.458 420 A N -0.029 122.890 122.820 0.165 0.000 2.070 420 A HA -0.065 4.256 4.320 0.000 0.000 0.220 420 A C 2.054 179.712 177.584 0.123 0.000 1.159 420 A CA 0.726 52.840 52.037 0.129 0.000 0.656 420 A CB -0.398 18.639 19.000 0.062 0.000 0.800 420 A HN 0.280 nan 8.150 nan 0.000 0.453 421 L N -0.807 120.471 121.223 0.091 0.000 2.607 421 L HA 0.200 4.540 4.340 0.000 0.000 0.228 421 L C -0.444 176.425 176.870 -0.000 0.000 1.123 421 L CA -0.430 54.432 54.840 0.036 0.000 0.890 421 L CB -0.090 41.968 42.059 -0.002 0.000 1.103 421 L HN 0.166 nan 8.230 nan 0.000 0.468 422 L N 0.176 121.404 121.223 0.008 0.000 2.352 422 L HA 0.531 4.871 4.340 0.000 0.000 0.269 422 L C 0.791 177.530 176.870 -0.219 0.000 1.034 422 L CA -0.192 54.512 54.840 -0.227 0.000 0.806 422 L CB 0.682 42.375 42.059 -0.610 0.000 1.244 422 L HN -0.012 nan 8.230 nan 0.000 0.447 423 R N 0.624 120.952 120.500 -0.285 0.000 2.340 423 R HA 0.510 4.850 4.340 0.000 0.000 0.300 423 R C -1.382 174.729 176.300 -0.316 0.000 1.069 423 R CA -0.305 55.705 56.100 -0.149 0.000 0.984 423 R CB -0.262 30.002 30.300 -0.060 0.000 1.003 423 R HN 0.620 nan 8.270 nan 0.000 0.459 424 W N 2.122 123.523 121.300 0.168 0.000 2.864 424 W HA 0.592 5.252 4.660 0.000 0.000 0.343 424 W C -1.533 175.070 176.519 0.139 0.000 1.109 424 W CA -1.756 55.708 57.345 0.198 0.000 1.192 424 W CB 1.518 31.088 29.460 0.183 0.000 1.426 424 W HN 0.661 nan 8.180 nan 0.000 0.529 425 P HA 0.191 nan 4.420 nan 0.000 0.274 425 P C -0.923 176.588 177.300 0.351 0.000 1.246 425 P CA -0.382 63.034 63.100 0.526 0.000 0.795 425 P CB 0.798 32.745 31.700 0.411 0.000 1.006 426 F N 1.776 121.918 119.950 0.319 0.000 2.608 426 F HA 0.065 4.592 4.527 0.000 0.000 0.380 426 F C 0.812 176.574 175.800 -0.064 0.000 1.083 426 F CA 0.519 58.509 58.000 -0.018 0.000 1.266 426 F CB 0.100 39.219 39.000 0.199 0.000 1.076 426 F HN 0.324 nan 8.300 nan 0.000 0.574 427 N N 3.590 121.836 118.700 -0.757 0.000 2.595 427 N HA 0.089 4.830 4.740 0.000 0.000 0.291 427 N C -1.606 173.543 175.510 -0.602 0.000 1.706 427 N CA -0.315 52.435 53.050 -0.499 0.000 0.867 427 N CB 0.129 38.463 38.487 -0.256 0.000 1.414 427 N HN 0.474 nan 8.380 nan 0.000 0.492 428 Q N 0.394 119.613 119.800 -0.969 0.000 2.235 428 Q HA 0.237 4.577 4.340 0.000 0.000 0.256 428 Q C -0.289 175.516 176.000 -0.325 0.000 0.951 428 Q CA -0.466 54.975 55.803 -0.603 0.000 0.890 428 Q CB 1.967 30.298 28.738 -0.678 0.000 1.279 428 Q HN 0.247 nan 8.270 nan 0.000 0.444 429 K N 0.947 121.206 120.400 -0.235 0.000 2.436 429 K HA 0.232 4.552 4.320 0.000 0.000 0.275 429 K C -0.904 175.516 176.600 -0.299 0.000 0.999 429 K CA -0.114 56.041 56.287 -0.220 0.000 0.980 429 K CB 0.547 32.950 32.500 -0.162 0.000 0.919 429 K HN 0.321 nan 8.250 nan 0.000 0.484 430 V N 3.534 123.127 119.914 -0.535 0.000 2.487 430 V HA 0.240 4.360 4.120 0.000 0.000 0.298 430 V C -0.566 175.161 176.094 -0.611 0.000 1.028 430 V CA -0.757 61.125 62.300 -0.696 0.000 0.860 430 V CB 1.913 32.995 31.823 -1.234 0.000 0.991 430 V HN 0.874 nan 8.190 nan 0.000 0.427 431 T N 6.654 121.021 114.554 -0.311 0.000 2.797 431 T HA 0.703 5.053 4.350 0.000 0.000 0.279 431 T C -0.516 174.136 174.700 -0.080 0.000 0.991 431 T CA -0.315 61.684 62.100 -0.167 0.000 0.979 431 T CB 0.964 69.785 68.868 -0.079 0.000 0.943 431 T HN 0.352 nan 8.240 nan 0.000 0.444 432 L N 3.979 125.203 121.223 0.002 0.000 2.365 432 L HA 0.697 5.037 4.340 0.000 0.000 0.273 432 L C -0.463 176.568 176.870 0.268 0.000 1.000 432 L CA -0.771 54.103 54.840 0.058 0.000 0.819 432 L CB 1.725 43.727 42.059 -0.095 0.000 1.284 432 L HN 0.456 nan 8.230 nan 0.000 0.418 433 M N 4.208 123.964 119.600 0.259 0.000 2.446 433 M HA 0.428 4.909 4.480 0.000 0.000 0.294 433 M C -1.460 175.066 176.300 0.377 0.000 1.158 433 M CA -0.668 54.848 55.300 0.361 0.000 0.899 433 M CB 3.140 35.825 32.600 0.142 0.000 1.687 433 M HN 0.289 nan 8.290 nan 0.000 0.455 434 L N 4.136 125.590 121.223 0.384 0.000 2.295 434 L HA 0.549 4.889 4.340 0.000 0.000 0.281 434 L C -1.284 175.753 176.870 0.278 0.000 1.018 434 L CA -0.244 54.764 54.840 0.281 0.000 0.841 434 L CB 0.686 42.829 42.059 0.141 0.000 1.218 434 L HN 0.634 nan 8.230 nan 0.000 0.424 435 L N 3.606 124.987 121.223 0.263 0.000 2.410 435 L HA 0.229 4.569 4.340 0.000 0.000 0.273 435 L C 0.070 177.221 176.870 0.467 0.000 1.152 435 L CA -0.303 54.704 54.840 0.279 0.000 0.855 435 L CB 0.450 42.542 42.059 0.054 0.000 1.129 435 L HN 0.590 nan 8.230 nan 0.000 0.463 436 D N 2.575 123.334 120.400 0.597 0.000 2.316 436 D HA 0.053 4.693 4.640 0.000 0.000 0.245 436 D C 0.753 177.076 176.300 0.038 0.000 1.171 436 D CA -0.051 53.990 54.000 0.069 0.000 0.856 436 D CB 1.070 41.742 40.800 -0.213 0.000 1.090 436 D HN 0.447 nan 8.370 nan 0.000 0.476 437 Q N 2.515 122.298 119.800 -0.028 0.000 2.541 437 Q HA -0.048 4.292 4.340 0.000 0.000 0.215 437 Q C 0.460 176.426 176.000 -0.058 0.000 0.977 437 Q CA 0.484 56.278 55.803 -0.016 0.000 0.934 437 Q CB 0.220 28.971 28.738 0.021 0.000 0.988 437 Q HN 0.459 nan 8.270 nan 0.000 0.521 438 N N 0.432 119.067 118.700 -0.108 0.000 2.282 438 N HA -0.025 4.715 4.740 0.000 0.000 0.185 438 N C -0.201 175.246 175.510 -0.105 0.000 1.099 438 N CA 0.163 53.148 53.050 -0.107 0.000 0.878 438 N CB 0.420 38.825 38.487 -0.137 0.000 0.993 438 N HN 0.151 nan 8.380 nan 0.000 0.481 439 N N -0.391 118.243 118.700 -0.110 0.000 2.758 439 N HA -0.241 4.499 4.740 0.000 0.000 0.248 439 N C 0.748 176.116 175.510 -0.236 0.000 1.076 439 N CA 1.014 53.983 53.050 -0.135 0.000 0.696 439 N CB -1.009 37.465 38.487 -0.021 0.000 0.979 439 N HN 0.439 nan 8.380 nan 0.000 0.550 440 R N -0.759 119.570 120.500 -0.286 0.000 2.194 440 R HA 0.635 4.975 4.340 0.000 0.000 0.194 440 R C 1.035 177.183 176.300 -0.252 0.000 0.985 440 R CA 1.631 57.597 56.100 -0.222 0.000 1.104 440 R CB -0.356 29.844 30.300 -0.166 0.000 1.092 440 R HN 0.735 nan 8.270 nan 0.000 0.555 441 E N 2.014 122.038 120.200 -0.293 0.000 2.432 441 E HA 0.502 4.852 4.350 0.000 0.000 0.272 441 E C -1.443 175.128 176.600 -0.047 0.000 0.937 441 E CA -0.774 55.525 56.400 -0.168 0.000 0.812 441 E CB 0.027 29.703 29.700 -0.041 0.000 1.377 441 E HN 0.566 nan 8.360 nan 0.000 0.399 442 H N 0.125 119.266 119.070 0.119 0.000 2.505 442 H HA 0.516 5.073 4.556 0.000 0.000 0.351 442 H C 0.230 175.622 175.328 0.107 0.000 1.151 442 H CA -0.818 55.334 56.048 0.172 0.000 1.339 442 H CB 1.814 31.638 29.762 0.103 0.000 1.483 442 H HN 0.363 nan 8.280 nan 0.000 0.558 443 V N 4.553 124.574 119.914 0.178 0.000 2.432 443 V HA 0.252 4.373 4.120 0.000 0.000 0.275 443 V C 0.506 176.593 176.094 -0.011 0.000 1.043 443 V CA -0.300 61.949 62.300 -0.084 0.000 0.925 443 V CB 0.929 32.512 31.823 -0.399 0.000 0.985 443 V HN 0.569 nan 8.190 nan 0.000 0.466 444 I N 3.797 124.356 120.570 -0.018 0.000 2.722 444 I HA 0.663 4.834 4.170 0.000 0.000 0.295 444 I C -1.794 174.378 176.117 0.091 0.000 1.161 444 I CA -0.215 61.145 61.300 0.100 0.000 1.032 444 I CB 2.367 40.430 38.000 0.104 0.000 1.244 444 I HN 0.655 nan 8.210 nan 0.000 0.421 445 D N 4.868 125.400 120.400 0.220 0.000 2.583 445 D HA 0.893 5.533 4.640 0.000 0.000 0.248 445 D C -1.656 174.732 176.300 0.147 0.000 1.209 445 D CA -0.145 53.972 54.000 0.194 0.000 0.848 445 D CB 2.652 43.628 40.800 0.293 0.000 1.431 445 D HN 0.856 nan 8.370 nan 0.000 0.436 446 A N 0.245 123.127 122.820 0.104 0.000 2.599 446 A HA 0.797 5.117 4.320 0.000 0.000 0.290 446 A C -1.834 175.794 177.584 0.073 0.000 1.101 446 A CA -0.693 51.321 52.037 -0.039 0.000 0.674 446 A CB 1.047 20.003 19.000 -0.074 0.000 1.277 446 A HN 0.684 nan 8.150 nan 0.000 0.419 447 F N -1.384 118.560 119.950 -0.009 0.000 2.693 447 F HA 0.826 5.354 4.527 0.000 0.000 0.309 447 F C -0.874 174.882 175.800 -0.073 0.000 1.129 447 F CA -1.132 56.854 58.000 -0.024 0.000 0.948 447 F CB 1.119 40.122 39.000 0.005 0.000 1.315 447 F HN 0.479 nan 8.300 nan 0.000 0.447 448 R N 1.637 122.287 120.500 0.249 0.000 2.346 448 R HA 0.503 4.843 4.340 0.000 0.000 0.311 448 R C -2.756 173.596 176.300 0.086 0.000 0.983 448 R CA -1.885 54.264 56.100 0.081 0.000 0.880 448 R CB 1.369 31.671 30.300 0.003 0.000 1.100 448 R HN 0.449 nan 8.270 nan 0.000 0.453 449 P HA -0.085 nan 4.420 nan 0.000 0.265 449 P C -0.395 176.679 177.300 -0.377 0.000 1.187 449 P CA 0.124 62.878 63.100 -0.576 0.000 0.766 449 P CB 0.483 31.636 31.700 -0.912 0.000 0.820 450 D N 2.839 123.059 120.400 -0.300 0.000 2.422 450 D HA 0.015 4.655 4.640 0.000 0.000 0.227 450 D C 0.942 177.310 176.300 0.114 0.000 1.190 450 D CA -0.067 53.937 54.000 0.007 0.000 0.905 450 D CB 0.374 41.259 40.800 0.141 0.000 1.034 450 D HN -0.058 nan 8.370 nan 0.000 0.507 451 V N 3.337 123.281 119.914 0.051 0.000 3.026 451 V HA -0.187 3.933 4.120 0.000 0.000 0.265 451 V C 2.273 178.472 176.094 0.175 0.000 1.121 451 V CA 2.182 64.558 62.300 0.127 0.000 1.142 451 V CB -0.862 31.000 31.823 0.066 0.000 0.730 451 V HN 0.712 nan 8.190 nan 0.000 0.503 452 T N -4.296 110.349 114.554 0.152 0.000 3.086 452 T HA 0.118 4.468 4.350 0.000 0.000 0.250 452 T C 0.926 175.712 174.700 0.142 0.000 1.074 452 T CA 0.525 62.701 62.100 0.126 0.000 0.988 452 T CB 0.271 69.190 68.868 0.085 0.000 0.988 452 T HN 0.306 nan 8.240 nan 0.000 0.530 453 S N 1.365 117.193 115.700 0.213 0.000 2.601 453 S HA 0.371 4.841 4.470 0.000 0.000 0.271 453 S C 1.651 176.332 174.600 0.134 0.000 1.305 453 S CA -0.071 58.236 58.200 0.177 0.000 1.022 453 S CB 1.148 64.491 63.200 0.239 0.000 0.940 453 S HN 0.512 nan 8.310 nan 0.000 0.525 454 S N 2.908 118.630 115.700 0.036 0.000 2.447 454 S HA -0.064 4.406 4.470 0.000 0.000 0.233 454 S C 1.743 176.290 174.600 -0.088 0.000 1.006 454 S CA 1.170 59.364 58.200 -0.009 0.000 0.957 454 S CB -0.595 62.584 63.200 -0.036 0.000 0.773 454 S HN 0.613 nan 8.310 nan 0.000 0.507 455 S N 1.049 116.620 115.700 -0.214 0.000 2.440 455 S HA 0.095 4.565 4.470 0.000 0.000 0.238 455 S C 0.604 174.780 174.600 -0.706 0.000 1.010 455 S CA 1.030 58.917 58.200 -0.521 0.000 0.972 455 S CB -0.437 62.308 63.200 -0.759 0.000 0.774 455 S HN 0.727 nan 8.310 nan 0.000 0.501 456 F N 0.652 120.703 119.950 0.168 0.000 2.688 456 F HA 0.326 4.853 4.527 0.000 0.000 0.310 456 F C 0.920 176.941 175.800 0.370 0.000 1.098 456 F CA -0.584 57.594 58.000 0.296 0.000 1.228 456 F CB 0.228 39.438 39.000 0.349 0.000 1.042 456 F HN -0.040 nan 8.300 nan 0.000 0.557 457 Q N 0.970 120.935 119.800 0.274 0.000 2.318 457 Q HA 0.205 4.546 4.340 0.000 0.000 0.222 457 Q C 0.347 176.311 176.000 -0.060 0.000 1.003 457 Q CA -0.629 55.292 55.803 0.197 0.000 0.936 457 Q CB 0.719 29.496 28.738 0.065 0.000 1.204 457 Q HN 0.250 nan 8.270 nan 0.000 0.524 458 R N 1.497 121.744 120.500 -0.421 0.000 2.484 458 R HA 0.110 4.450 4.340 0.000 0.000 0.293 458 R C -2.122 173.793 176.300 -0.642 0.000 1.023 458 R CA -1.097 54.251 56.100 -1.255 0.000 1.037 458 R CB -0.113 29.407 30.300 -1.300 0.000 0.951 458 R HN 0.239 nan 8.270 nan 0.000 0.418 459 P HA -0.053 nan 4.420 nan 0.000 0.267 459 P C -0.229 176.926 177.300 -0.243 0.000 1.205 459 P CA -0.115 62.803 63.100 -0.303 0.000 0.765 459 P CB 1.075 32.637 31.700 -0.230 0.000 0.828 460 V N 2.420 122.227 119.914 -0.179 0.000 3.379 460 V HA 0.069 4.189 4.120 0.000 0.000 0.249 460 V C 0.822 176.847 176.094 -0.115 0.000 1.184 460 V CA 0.965 63.183 62.300 -0.137 0.000 1.106 460 V CB -0.507 31.248 31.823 -0.113 0.000 0.826 460 V HN 0.510 nan 8.190 nan 0.000 0.465 461 N N 0.313 118.940 118.700 -0.120 0.000 2.502 461 N HA 0.167 4.907 4.740 0.000 0.000 0.280 461 N C 0.529 175.962 175.510 -0.129 0.000 1.223 461 N CA -0.100 52.884 53.050 -0.111 0.000 0.966 461 N CB 1.176 39.600 38.487 -0.105 0.000 1.203 461 N HN 0.070 nan 8.380 nan 0.000 0.565 462 D N -0.097 120.224 120.400 -0.132 0.000 2.218 462 D HA -0.056 4.584 4.640 0.000 0.000 0.204 462 D C -0.340 175.838 176.300 -0.202 0.000 0.976 462 D CA 1.498 55.404 54.000 -0.157 0.000 0.853 462 D CB 0.337 41.039 40.800 -0.162 0.000 0.939 462 D HN 0.312 nan 8.370 nan 0.000 0.481 463 M N -0.018 119.460 119.600 -0.203 0.000 2.433 463 M HA 0.298 4.778 4.480 0.000 0.000 0.290 463 M C -0.946 175.245 176.300 -0.182 0.000 1.173 463 M CA -0.985 54.177 55.300 -0.230 0.000 0.905 463 M CB 2.277 34.704 32.600 -0.288 0.000 1.692 463 M HN -0.254 nan 8.290 nan 0.000 0.462 464 N N 1.410 119.993 118.700 -0.196 0.000 2.413 464 N HA 0.510 5.250 4.740 0.000 0.000 0.266 464 N C -0.507 174.906 175.510 -0.163 0.000 1.238 464 N CA -0.337 52.606 53.050 -0.177 0.000 0.972 464 N CB 0.885 39.248 38.487 -0.207 0.000 1.210 464 N HN 0.605 nan 8.380 nan 0.000 0.547 465 I N 1.186 121.666 120.570 -0.149 0.000 2.683 465 I HA -0.018 4.152 4.170 0.000 0.000 0.286 465 I C 1.026 177.049 176.117 -0.157 0.000 1.175 465 I CA -0.228 60.994 61.300 -0.130 0.000 1.429 465 I CB 0.280 38.209 38.000 -0.119 0.000 1.371 465 I HN 0.444 nan 8.210 nan 0.000 0.569 466 A N 5.437 128.186 122.820 -0.117 0.000 2.445 466 A HA 0.386 4.706 4.320 0.000 0.000 0.242 466 A C 0.164 177.752 177.584 0.007 0.000 1.075 466 A CA 0.077 52.081 52.037 -0.055 0.000 0.777 466 A CB 0.575 19.558 19.000 -0.027 0.000 1.013 466 A HN 0.660 nan 8.150 nan 0.000 0.493 467 S N 0.029 115.858 115.700 0.215 0.000 2.546 467 S HA 0.766 5.236 4.470 0.000 0.000 0.272 467 S C 0.071 174.900 174.600 0.381 0.000 1.140 467 S CA 0.385 58.757 58.200 0.287 0.000 0.920 467 S CB 1.312 64.543 63.200 0.052 0.000 1.083 467 S HN 2.151 nan 8.310 nan 0.000 0.476 468 G N 1.781 110.700 108.800 0.198 0.000 2.649 468 G HA2 0.230 4.190 3.960 0.000 0.000 0.078 468 G HA3 0.230 4.190 3.960 0.000 0.000 0.078 468 G C -1.363 173.414 174.900 -0.206 0.000 1.110 468 G CA 0.242 45.320 45.100 -0.036 0.000 1.269 468 G HN 0.963 nan 8.290 nan 0.000 0.581 469 C N 2.418 121.508 119.300 -0.350 0.000 2.409 469 C HA 0.508 4.968 4.460 0.000 0.000 0.297 469 C C -1.342 173.429 174.990 -0.366 0.000 1.083 469 C CA -0.781 58.114 59.018 -0.206 0.000 1.515 469 C CB 1.142 28.955 27.740 0.122 0.000 1.869 469 C HN 0.471 nan 8.230 nan 0.000 0.413 470 P HA -0.058 nan 4.420 nan 0.000 0.220 470 P C 0.562 177.794 177.300 -0.113 0.000 1.148 470 P CA 1.280 64.266 63.100 -0.191 0.000 0.803 470 P CB 0.171 31.832 31.700 -0.065 0.000 0.782 471 L N -2.661 118.495 121.223 -0.112 0.000 3.094 471 L HA 0.256 4.596 4.340 0.000 0.000 0.254 471 L C 1.264 178.229 176.870 0.159 0.000 1.298 471 L CA -0.447 54.299 54.840 -0.156 0.000 1.050 471 L CB -0.473 41.364 42.059 -0.370 0.000 1.420 471 L HN -0.110 nan 8.230 nan 0.000 0.548 472 F N 1.004 120.970 119.950 0.026 0.000 2.065 472 F HA -0.206 4.321 4.527 0.000 0.000 0.298 472 F C 0.977 176.821 175.800 0.074 0.000 1.112 472 F CA 0.923 58.946 58.000 0.039 0.000 1.212 472 F CB 0.153 39.161 39.000 0.013 0.000 0.975 472 F HN 0.282 nan 8.300 nan 0.000 0.476 473 C N 1.012 120.344 119.300 0.054 0.000 2.701 473 C HA 0.492 4.952 4.460 0.000 0.000 0.336 473 C C -2.703 172.213 174.990 -0.124 0.000 1.123 473 C CA -1.786 57.143 59.018 -0.149 0.000 1.326 473 C CB 1.020 28.605 27.740 -0.259 0.000 1.833 473 C HN 0.087 nan 8.230 nan 0.000 0.473 474 P HA 0.107 nan 4.420 nan 0.000 0.271 474 P C 0.702 177.857 177.300 -0.242 0.000 1.220 474 P CA 0.099 62.889 63.100 -0.518 0.000 0.768 474 P CB 0.770 32.240 31.700 -0.383 0.000 0.848 475 V N 2.609 122.413 119.914 -0.184 0.000 2.392 475 V HA -0.265 3.855 4.120 0.000 0.000 0.249 475 V C 2.208 178.284 176.094 -0.030 0.000 1.059 475 V CA 2.684 64.954 62.300 -0.049 0.000 1.051 475 V CB -1.438 30.378 31.823 -0.011 0.000 0.658 475 V HN 0.671 nan 8.190 nan 0.000 0.455 476 S N -0.147 115.517 115.700 -0.059 0.000 2.383 476 S HA -0.240 4.231 4.470 0.000 0.000 0.227 476 S C 1.783 176.375 174.600 -0.013 0.000 1.026 476 S CA 1.498 59.682 58.200 -0.028 0.000 0.981 476 S CB -0.250 62.928 63.200 -0.037 0.000 0.818 476 S HN 0.654 nan 8.310 nan 0.000 0.472 477 K N 1.483 121.857 120.400 -0.042 0.000 1.992 477 K HA -0.137 4.183 4.320 0.000 0.000 0.227 477 K C 1.564 178.200 176.600 0.060 0.000 1.016 477 K CA 1.538 57.819 56.287 -0.010 0.000 1.059 477 K CB -0.482 31.965 32.500 -0.089 0.000 0.752 477 K HN 0.541 nan 8.250 nan 0.000 0.449 478 M N -0.365 119.255 119.600 0.034 0.000 1.674 478 M HA 0.134 4.614 4.480 0.000 0.000 0.075 478 M C 1.384 177.744 176.300 0.099 0.000 0.933 478 M CA 1.967 57.369 55.300 0.171 0.000 0.412 478 M CB -1.135 31.468 32.600 0.006 0.000 0.540 478 M HN 0.715 nan 8.290 nan 0.000 0.235 479 E N -1.193 119.057 120.200 0.083 0.000 4.361 479 E HA -0.302 4.048 4.350 0.000 0.000 0.195 479 E C 1.566 178.238 176.600 0.119 0.000 1.320 479 E CA 3.880 60.374 56.400 0.158 0.000 2.239 479 E CB -2.640 27.189 29.700 0.216 0.000 1.897 479 E HN 1.418 nan 8.360 nan 0.000 0.308 480 A N 1.451 124.323 122.820 0.087 0.000 3.344 480 A HA 0.466 4.786 4.320 0.000 0.000 0.147 480 A C 2.332 179.944 177.584 0.047 0.000 1.021 480 A CA 3.281 55.355 52.037 0.061 0.000 1.079 480 A CB -1.203 17.822 19.000 0.043 0.000 0.957 480 A HN 1.947 nan 8.150 nan 0.000 0.543 481 K N -1.171 119.249 120.400 0.033 0.000 2.175 481 K HA 0.223 4.543 4.320 0.000 0.000 0.198 481 K C 0.691 177.299 176.600 0.014 0.000 1.052 481 K CA 1.239 57.535 56.287 0.016 0.000 1.053 481 K CB -1.522 30.983 32.500 0.008 0.000 1.399 481 K HN 1.070 nan 8.250 nan 0.000 0.524 482 N N -2.018 116.679 118.700 -0.004 0.000 6.352 482 N HA -0.178 4.562 4.740 0.000 0.000 0.401 482 N C 0.172 175.615 175.510 -0.113 0.000 0.961 482 N CA 1.518 54.540 53.050 -0.046 0.000 1.984 482 N CB -0.793 37.742 38.487 0.080 0.000 0.720 482 N HN 0.971 nan 8.380 nan 0.000 0.534 483 S N -2.086 113.443 115.700 -0.285 0.000 2.651 483 S HA 0.318 4.788 4.470 0.000 0.000 0.246 483 S C 0.215 174.631 174.600 -0.306 0.000 1.039 483 S CA -0.518 57.521 58.200 -0.269 0.000 1.013 483 S CB -0.262 62.783 63.200 -0.259 0.000 0.861 483 S HN 0.553 nan 8.310 nan 0.000 0.485 484 Y N 0.713 120.980 120.300 -0.056 0.000 2.517 484 Y HA 0.345 4.895 4.550 0.000 0.000 0.281 484 Y C 0.651 176.459 175.900 -0.153 0.000 1.125 484 Y CA -0.227 57.836 58.100 -0.062 0.000 1.283 484 Y CB 0.445 38.865 38.460 -0.067 0.000 1.042 484 Y HN 0.217 nan 8.280 nan 0.000 0.547 485 V N 1.824 121.694 119.914 -0.072 0.000 2.357 485 V HA 0.445 4.565 4.120 0.000 0.000 0.284 485 V C -0.435 175.597 176.094 -0.103 0.000 1.018 485 V CA -0.887 61.285 62.300 -0.212 0.000 0.841 485 V CB 1.491 33.135 31.823 -0.299 0.000 0.991 485 V HN 0.087 nan 8.190 nan 0.000 0.437 486 R N 3.135 123.589 120.500 -0.076 0.000 2.621 486 R HA 0.395 4.735 4.340 0.000 0.000 0.284 486 R C -0.768 175.522 176.300 -0.016 0.000 0.998 486 R CA -0.486 55.599 56.100 -0.025 0.000 0.895 486 R CB 1.365 31.671 30.300 0.011 0.000 1.195 486 R HN 0.746 nan 8.270 nan 0.000 0.450 487 D N 2.874 123.271 120.400 -0.004 0.000 2.751 487 D HA -0.221 4.419 4.640 0.000 0.000 0.233 487 D C -0.466 175.832 176.300 -0.003 0.000 1.149 487 D CA 1.997 55.999 54.000 0.003 0.000 0.682 487 D CB -0.729 40.079 40.800 0.013 0.000 1.068 487 D HN 0.920 nan 8.370 nan 0.000 0.429 488 D N -2.055 118.346 120.400 0.002 0.000 2.772 488 D HA -0.199 4.441 4.640 0.000 0.000 0.233 488 D C -0.574 175.738 176.300 0.020 0.000 1.143 488 D CA 1.460 55.483 54.000 0.040 0.000 0.700 488 D CB -0.874 39.957 40.800 0.052 0.000 1.076 488 D HN 0.703 nan 8.370 nan 0.000 0.430 489 A N -0.313 122.453 122.820 -0.090 0.000 2.594 489 A HA 0.765 5.085 4.320 0.000 0.000 0.295 489 A C -0.353 177.024 177.584 -0.344 0.000 1.071 489 A CA -0.463 51.455 52.037 -0.198 0.000 0.685 489 A CB 1.309 20.161 19.000 -0.247 0.000 1.285 489 A HN 0.674 nan 8.150 nan 0.000 0.405 490 I N -2.438 117.867 120.570 -0.442 0.000 2.934 490 I HA 0.897 5.068 4.170 0.000 0.000 0.306 490 I C -1.653 174.183 176.117 -0.468 0.000 1.110 490 I CA -1.092 59.983 61.300 -0.376 0.000 1.019 490 I CB 2.214 39.986 38.000 -0.381 0.000 1.227 490 I HN 0.436 nan 8.210 nan 0.000 0.434 491 F N 4.363 124.268 119.950 -0.075 0.000 2.477 491 F HA 0.584 5.111 4.527 0.000 0.000 0.335 491 F C -0.262 175.537 175.800 -0.001 0.000 1.130 491 F CA -0.709 57.261 58.000 -0.051 0.000 0.948 491 F CB 1.809 40.786 39.000 -0.038 0.000 1.154 491 F HN 0.166 nan 8.300 nan 0.000 0.439 492 I N 3.378 124.057 120.570 0.182 0.000 2.412 492 I HA 0.392 4.562 4.170 0.000 0.000 0.296 492 I C -0.410 175.825 176.117 0.195 0.000 0.987 492 I CA -0.866 60.559 61.300 0.209 0.000 1.180 492 I CB 1.825 39.988 38.000 0.271 0.000 1.340 492 I HN 0.571 nan 8.210 nan 0.000 0.455 493 K N 4.447 124.931 120.400 0.140 0.000 2.378 493 K HA 0.823 5.143 4.320 0.000 0.000 0.252 493 K C -1.413 175.229 176.600 0.069 0.000 0.931 493 K CA -0.477 55.845 56.287 0.059 0.000 0.794 493 K CB 2.389 34.886 32.500 -0.005 0.000 1.181 493 K HN 0.768 nan 8.250 nan 0.000 0.425 494 A N 4.584 127.429 122.820 0.042 0.000 2.374 494 A HA 0.744 5.064 4.320 0.000 0.000 0.317 494 A C -1.044 176.543 177.584 0.006 0.000 1.094 494 A CA -0.865 51.203 52.037 0.051 0.000 0.765 494 A CB 0.761 19.845 19.000 0.140 0.000 1.268 494 A HN 0.718 nan 8.150 nan 0.000 0.438 495 I N 2.267 122.849 120.570 0.021 0.000 2.497 495 I HA 0.252 4.422 4.170 0.000 0.000 0.284 495 I C -1.004 175.128 176.117 0.026 0.000 1.060 495 I CA -0.648 60.668 61.300 0.026 0.000 1.071 495 I CB 2.031 40.030 38.000 -0.002 0.000 1.216 495 I HN 0.296 nan 8.210 nan 0.000 0.442 496 V N 4.811 124.795 119.914 0.116 0.000 2.348 496 V HA 0.112 4.232 4.120 0.000 0.000 0.270 496 V C 0.135 176.258 176.094 0.048 0.000 1.037 496 V CA -0.403 61.950 62.300 0.088 0.000 0.872 496 V CB 1.383 33.361 31.823 0.257 0.000 1.002 496 V HN 0.685 nan 8.190 nan 0.000 0.464 497 D N 3.963 124.343 120.400 -0.033 0.000 2.488 497 D HA 0.030 4.670 4.640 0.000 0.000 0.238 497 D C 0.686 176.966 176.300 -0.034 0.000 1.138 497 D CA 0.439 54.414 54.000 -0.042 0.000 0.873 497 D CB 0.732 41.481 40.800 -0.084 0.000 1.183 497 D HN 0.479 nan 8.370 nan 0.000 0.458 498 L N 2.845 124.064 121.223 -0.006 0.000 2.818 498 L HA 0.164 4.505 4.340 0.000 0.000 0.243 498 L C 0.516 177.377 176.870 -0.014 0.000 1.185 498 L CA -0.268 54.577 54.840 0.008 0.000 0.988 498 L CB -0.112 41.978 42.059 0.052 0.000 1.292 498 L HN 0.355 nan 8.230 nan 0.000 0.519 499 T N 0.797 115.326 114.554 -0.041 0.000 2.902 499 T HA 0.287 4.638 4.350 0.000 0.000 0.301 499 T C 1.259 175.926 174.700 -0.055 0.000 1.012 499 T CA 1.068 63.143 62.100 -0.043 0.000 1.151 499 T CB 1.090 69.926 68.868 -0.052 0.000 0.946 499 T HN 0.613 nan 8.240 nan 0.000 0.542 500 G N 2.381 111.160 108.800 -0.035 0.000 2.195 500 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 500 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 500 G C 0.085 174.974 174.900 -0.019 0.000 0.984 500 G CA -0.127 44.952 45.100 -0.036 0.000 0.633 500 G HN 0.625 nan 8.290 nan 0.000 0.525 501 L N 0.000 121.221 121.223 -0.003 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.857 54.840 0.028 0.000 0.813 501 L CB 0.000 42.096 42.059 0.062 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502