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 1d0a_1_B DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.587 177.584 0.006 0.000 1.274 334 A CA 0.000 52.039 52.037 0.003 0.000 0.836 334 A CB 0.000 19.002 19.000 0.003 0.000 0.831 335 M N 0.129 119.733 119.600 0.006 0.000 2.080 335 M HA 0.365 4.845 4.480 -0.000 0.000 0.260 335 M C 2.388 178.693 176.300 0.010 0.000 1.068 335 M CA 3.060 58.365 55.300 0.008 0.000 1.109 335 M CB -2.051 30.554 32.600 0.007 0.000 1.342 335 M HN 1.568 nan 8.290 nan 0.000 0.405 336 A N 0.429 123.254 122.820 0.009 0.000 2.021 336 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 336 A C 1.989 179.579 177.584 0.010 0.000 1.163 336 A CA 1.789 53.832 52.037 0.010 0.000 0.676 336 A CB -1.685 17.321 19.000 0.009 0.000 0.818 336 A HN 0.823 nan 8.150 nan 0.000 0.453 337 D N -0.092 120.312 120.400 0.007 0.000 2.144 337 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 337 D C 1.898 178.203 176.300 0.008 0.000 0.978 337 D CA 1.615 55.618 54.000 0.005 0.000 0.833 337 D CB -0.409 40.392 40.800 0.002 0.000 0.961 337 D HN 0.340 nan 8.370 nan 0.000 0.470 338 L N 0.500 121.729 121.223 0.010 0.000 2.156 338 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 338 L C 2.803 179.684 176.870 0.018 0.000 1.095 338 L CA 2.542 57.391 54.840 0.014 0.000 0.770 338 L CB -0.679 41.388 42.059 0.013 0.000 0.914 338 L HN 0.372 nan 8.230 nan 0.000 0.439 339 E N -0.737 119.474 120.200 0.018 0.000 2.153 339 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 339 E C 2.093 178.708 176.600 0.026 0.000 0.988 339 E CA 1.806 58.220 56.400 0.023 0.000 0.811 339 E CB -1.195 28.517 29.700 0.021 0.000 0.746 339 E HN 0.733 nan 8.360 nan 0.000 0.466 340 Q N -0.246 119.567 119.800 0.022 0.000 2.079 340 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 340 Q C 2.665 178.680 176.000 0.025 0.000 0.974 340 Q CA 2.989 58.805 55.803 0.022 0.000 0.840 340 Q CB -1.284 27.461 28.738 0.012 0.000 0.898 340 Q HN 0.869 nan 8.270 nan 0.000 0.430 341 K N 0.173 120.587 120.400 0.023 0.000 2.063 341 K HA 0.026 4.346 4.320 -0.000 0.000 0.208 341 K C 2.454 179.079 176.600 0.041 0.000 1.048 341 K CA 1.510 57.815 56.287 0.029 0.000 0.928 341 K CB -1.254 31.261 32.500 0.025 0.000 0.713 341 K HN 0.475 nan 8.250 nan 0.000 0.442 342 V N 0.812 120.750 119.914 0.039 0.000 2.343 342 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 342 V C 2.533 178.660 176.094 0.056 0.000 1.051 342 V CA 1.642 63.969 62.300 0.046 0.000 1.036 342 V CB -0.455 31.392 31.823 0.039 0.000 0.654 342 V HN 0.451 nan 8.190 nan 0.000 0.451 343 L N 0.631 121.886 121.223 0.054 0.000 2.046 343 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 343 L C 2.859 179.775 176.870 0.077 0.000 1.077 343 L CA 2.470 57.349 54.840 0.065 0.000 0.747 343 L CB -1.377 40.718 42.059 0.060 0.000 0.896 343 L HN 0.535 nan 8.230 nan 0.000 0.432 344 E N -0.716 119.523 120.200 0.065 0.000 2.051 344 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 344 E C 2.090 178.751 176.600 0.101 0.000 0.991 344 E CA 1.816 58.256 56.400 0.068 0.000 0.799 344 E CB -0.754 28.971 29.700 0.042 0.000 0.748 344 E HN 0.542 nan 8.360 nan 0.000 0.449 345 M N -0.322 119.339 119.600 0.101 0.000 2.159 345 M HA -0.107 4.373 4.480 -0.000 0.000 0.263 345 M C 2.488 178.867 176.300 0.132 0.000 1.063 345 M CA 1.978 57.353 55.300 0.125 0.000 1.110 345 M CB -0.172 32.487 32.600 0.098 0.000 1.374 345 M HN 0.474 nan 8.290 nan 0.000 0.411 346 E N 0.422 120.687 120.200 0.109 0.000 2.118 346 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 346 E C 1.771 178.448 176.600 0.129 0.000 0.992 346 E CA 1.387 57.850 56.400 0.106 0.000 0.804 346 E CB 0.090 29.842 29.700 0.087 0.000 0.741 346 E HN 0.512 nan 8.360 nan 0.000 0.458 347 A N 0.632 123.544 122.820 0.154 0.000 2.147 347 A HA 0.071 4.391 4.320 -0.000 0.000 0.211 347 A C 1.128 178.888 177.584 0.293 0.000 1.160 347 A CA 0.377 52.542 52.037 0.214 0.000 0.781 347 A CB -0.075 19.074 19.000 0.249 0.000 0.842 347 A HN 0.300 nan 8.150 nan 0.000 0.475 348 S N 0.784 116.616 115.700 0.220 0.000 2.563 348 S HA 0.380 4.850 4.470 -0.000 0.000 0.284 348 S C 0.222 174.915 174.600 0.155 0.000 1.331 348 S CA 0.428 58.733 58.200 0.175 0.000 1.047 348 S CB 0.279 63.567 63.200 0.147 0.000 0.859 348 S HN 0.890 nan 8.310 nan 0.000 0.514 349 T N -0.480 114.123 114.554 0.081 0.000 2.903 349 T HA 0.589 4.939 4.350 -0.000 0.000 0.299 349 T C -1.024 173.632 174.700 -0.072 0.000 1.093 349 T CA -0.780 61.397 62.100 0.128 0.000 1.002 349 T CB 0.992 70.001 68.868 0.235 0.000 1.127 349 T HN 0.610 nan 8.240 nan 0.000 0.488 350 Y N 0.745 121.184 120.300 0.232 0.000 2.698 350 Y HA 0.293 4.843 4.550 0.000 0.000 0.261 350 Y C 0.543 176.549 175.900 0.177 0.000 1.104 350 Y CA -0.919 57.301 58.100 0.200 0.000 1.145 350 Y CB 0.489 38.974 38.460 0.042 0.000 1.191 350 Y HN 0.827 nan 8.280 nan 0.000 0.564 351 D N -2.382 118.187 120.400 0.281 0.000 2.582 351 D HA 0.242 4.882 4.640 -0.000 0.000 0.246 351 D C 1.568 178.002 176.300 0.223 0.000 1.334 351 D CA 0.261 54.393 54.000 0.220 0.000 0.805 351 D CB 0.214 41.112 40.800 0.164 0.000 1.087 351 D HN 0.240 nan 8.370 nan 0.000 0.499 352 G N -0.265 108.721 108.800 0.310 0.000 2.184 352 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 352 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 352 G C 0.023 175.086 174.900 0.272 0.000 0.975 352 G CA 0.418 45.733 45.100 0.358 0.000 0.642 352 G HN 0.443 nan 8.290 nan 0.000 0.536 353 V N 0.588 120.600 119.914 0.162 0.000 2.417 353 V HA 0.765 4.885 4.120 -0.000 0.000 0.291 353 V C -0.507 175.564 176.094 -0.039 0.000 1.024 353 V CA -0.719 61.607 62.300 0.043 0.000 0.861 353 V CB 1.606 33.453 31.823 0.041 0.000 0.985 353 V HN 0.377 nan 8.190 nan 0.000 0.436 354 F N 5.762 125.468 119.950 -0.406 0.000 2.561 354 F HA 0.697 5.224 4.527 -0.000 0.000 0.313 354 F C -0.725 174.942 175.800 -0.222 0.000 1.126 354 F CA -0.799 56.897 58.000 -0.506 0.000 0.918 354 F CB 1.518 39.728 39.000 -1.317 0.000 1.199 354 F HN 0.332 nan 8.300 nan 0.000 0.444 355 I N 5.371 125.513 120.570 -0.714 0.000 2.382 355 I HA 0.172 4.342 4.170 -0.000 0.000 0.286 355 I C -1.599 174.204 176.117 -0.524 0.000 1.002 355 I CA -0.652 60.419 61.300 -0.382 0.000 1.135 355 I CB 1.264 39.170 38.000 -0.157 0.000 1.288 355 I HN 0.590 nan 8.210 nan 0.000 0.448 356 W N 8.686 129.741 121.300 -0.409 0.000 2.329 356 W HA 0.381 5.041 4.660 -0.000 0.000 0.312 356 W C -0.469 175.978 176.519 -0.120 0.000 1.054 356 W CA -1.475 55.728 57.345 -0.237 0.000 1.245 356 W CB 0.946 30.452 29.460 0.077 0.000 1.255 356 W HN 0.319 nan 8.180 nan 0.000 0.436 357 K N 7.132 127.525 120.400 -0.011 0.000 2.234 357 K HA 0.409 4.729 4.320 -0.000 0.000 0.277 357 K C -0.754 175.592 176.600 -0.422 0.000 1.038 357 K CA -0.383 55.646 56.287 -0.430 0.000 0.888 357 K CB 0.448 32.704 32.500 -0.407 0.000 1.091 357 K HN 0.552 nan 8.250 nan 0.000 0.467 358 I N 3.834 124.065 120.570 -0.565 0.000 2.337 358 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 358 I C -0.171 175.797 176.117 -0.248 0.000 1.041 358 I CA -0.419 60.628 61.300 -0.422 0.000 1.199 358 I CB 1.633 39.324 38.000 -0.516 0.000 1.370 358 I HN 0.565 nan 8.210 nan 0.000 0.470 359 S N 3.773 119.381 115.700 -0.154 0.000 2.669 359 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 359 S C 0.125 174.715 174.600 -0.017 0.000 1.225 359 S CA -0.409 57.740 58.200 -0.085 0.000 0.991 359 S CB 0.689 63.852 63.200 -0.063 0.000 0.987 359 S HN 0.701 nan 8.310 nan 0.000 0.552 360 D N -0.014 120.393 120.400 0.012 0.000 2.723 360 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 360 D C 0.190 176.511 176.300 0.034 0.000 1.138 360 D CA 0.329 54.341 54.000 0.020 0.000 0.676 360 D CB -1.324 39.475 40.800 -0.002 0.000 1.069 360 D HN 0.474 nan 8.370 nan 0.000 0.430 361 F N 0.133 120.037 119.950 -0.077 0.000 2.065 361 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 361 F C 0.206 175.977 175.800 -0.048 0.000 1.112 361 F CA 2.366 60.320 58.000 -0.077 0.000 1.212 361 F CB -1.467 37.489 39.000 -0.074 0.000 0.975 361 F HN 0.229 nan 8.300 nan 0.000 0.476 362 P HA -0.267 nan 4.420 nan 0.000 0.214 362 P C 1.921 179.097 177.300 -0.207 0.000 1.163 362 P CA 2.839 65.834 63.100 -0.176 0.000 0.889 362 P CB -0.518 31.171 31.700 -0.019 0.000 0.790 363 R N -0.317 120.108 120.500 -0.125 0.000 2.080 363 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 363 R C 2.502 178.719 176.300 -0.138 0.000 1.137 363 R CA 2.353 58.391 56.100 -0.103 0.000 0.943 363 R CB -0.633 29.632 30.300 -0.058 0.000 0.846 363 R HN 0.234 nan 8.270 nan 0.000 0.431 364 K N -0.216 120.086 120.400 -0.164 0.000 2.209 364 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 364 K C 2.314 178.777 176.600 -0.228 0.000 1.048 364 K CA 0.861 57.050 56.287 -0.163 0.000 0.940 364 K CB -0.117 32.300 32.500 -0.139 0.000 0.729 364 K HN 0.097 nan 8.250 nan 0.000 0.451 365 R N 0.990 121.258 120.500 -0.386 0.000 2.075 365 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 365 R C 2.086 178.257 176.300 -0.214 0.000 1.126 365 R CA 1.323 57.177 56.100 -0.411 0.000 0.963 365 R CB -0.016 29.854 30.300 -0.717 0.000 0.858 365 R HN 0.238 nan 8.270 nan 0.000 0.435 366 Q N 0.612 120.307 119.800 -0.176 0.000 2.119 366 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 366 Q C 1.847 177.802 176.000 -0.076 0.000 0.972 366 Q CA 1.341 57.082 55.803 -0.103 0.000 0.847 366 Q CB -0.063 28.626 28.738 -0.082 0.000 0.903 366 Q HN 0.488 nan 8.270 nan 0.000 0.433 367 E N 0.284 120.436 120.200 -0.081 0.000 2.204 367 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 367 E C 1.779 178.349 176.600 -0.049 0.000 0.990 367 E CA 0.921 57.287 56.400 -0.057 0.000 0.821 367 E CB -0.018 29.648 29.700 -0.057 0.000 0.750 367 E HN 0.298 nan 8.360 nan 0.000 0.477 368 A N 0.835 123.618 122.820 -0.061 0.000 1.898 368 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 368 A C 2.481 180.058 177.584 -0.011 0.000 1.183 368 A CA 0.659 52.676 52.037 -0.032 0.000 0.622 368 A CB -0.423 18.556 19.000 -0.036 0.000 0.824 368 A HN 0.095 nan 8.150 nan 0.000 0.444 369 V N 0.095 119.992 119.914 -0.027 0.000 2.343 369 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 369 V C 2.964 179.054 176.094 -0.007 0.000 1.051 369 V CA 1.930 64.223 62.300 -0.013 0.000 1.036 369 V CB -1.135 30.673 31.823 -0.026 0.000 0.654 369 V HN 0.577 nan 8.190 nan 0.000 0.451 370 A N -0.729 122.081 122.820 -0.016 0.000 2.119 370 A HA 0.258 4.578 4.320 -0.000 0.000 0.217 370 A C 2.114 179.696 177.584 -0.004 0.000 1.153 370 A CA 1.413 53.444 52.037 -0.011 0.000 0.692 370 A CB -0.588 18.402 19.000 -0.017 0.000 0.799 370 A HN 1.279 nan 8.150 nan 0.000 0.458 371 G N -1.225 107.574 108.800 -0.002 0.000 2.176 371 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.253 371 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.253 371 G C 1.053 175.952 174.900 -0.002 0.000 0.979 371 G CA 0.589 45.693 45.100 0.006 0.000 0.641 371 G HN 0.538 nan 8.290 nan 0.000 0.530 372 R N -0.320 120.174 120.500 -0.011 0.000 2.073 372 R HA 0.215 4.555 4.340 -0.000 0.000 0.229 372 R C 0.983 177.272 176.300 -0.019 0.000 1.120 372 R CA 1.313 57.405 56.100 -0.013 0.000 0.967 372 R CB 0.117 30.408 30.300 -0.016 0.000 0.862 372 R HN 0.499 nan 8.270 nan 0.000 0.436 373 I N 1.042 121.595 120.570 -0.028 0.000 2.714 373 I HA 0.178 4.348 4.170 -0.000 0.000 0.276 373 I C -2.131 173.949 176.117 -0.061 0.000 1.196 373 I CA -1.768 59.505 61.300 -0.044 0.000 1.068 373 I CB 2.204 40.178 38.000 -0.042 0.000 1.291 373 I HN -0.193 nan 8.210 nan 0.000 0.530 374 P HA -0.068 nan 4.420 nan 0.000 0.216 374 P C 0.396 177.571 177.300 -0.208 0.000 1.153 374 P CA 0.929 64.005 63.100 -0.041 0.000 0.848 374 P CB 0.431 32.150 31.700 0.031 0.000 0.787 375 A N -1.328 121.257 122.820 -0.391 0.000 2.479 375 A HA 0.752 5.072 4.320 -0.000 0.000 0.296 375 A C -1.174 176.186 177.584 -0.373 0.000 1.121 375 A CA -0.630 51.025 52.037 -0.636 0.000 0.743 375 A CB 1.105 19.314 19.000 -1.318 0.000 1.323 375 A HN -0.095 nan 8.150 nan 0.000 0.415 376 I N 0.110 120.503 120.570 -0.295 0.000 2.619 376 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 376 I C -1.410 174.703 176.117 -0.006 0.000 1.100 376 I CA -0.169 61.100 61.300 -0.051 0.000 1.043 376 I CB 2.112 40.203 38.000 0.151 0.000 1.239 376 I HN 0.586 nan 8.210 nan 0.000 0.420 377 F N 2.918 122.916 119.950 0.080 0.000 2.397 377 F HA 0.443 4.970 4.527 0.000 0.000 0.331 377 F C 0.973 176.665 175.800 -0.181 0.000 1.090 377 F CA -0.321 57.642 58.000 -0.061 0.000 1.065 377 F CB 1.918 40.845 39.000 -0.122 0.000 1.184 377 F HN 0.483 nan 8.300 nan 0.000 0.499 378 S N 2.162 117.579 115.700 -0.471 0.000 2.707 378 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 378 S C -2.719 171.613 174.600 -0.448 0.000 1.179 378 S CA -1.416 56.185 58.200 -0.998 0.000 0.992 378 S CB 1.311 63.364 63.200 -1.912 0.000 1.030 378 S HN 0.247 nan 8.310 nan 0.000 0.554 379 P HA 0.396 nan 4.420 nan 0.000 0.273 379 P C -0.863 176.212 177.300 -0.375 0.000 1.250 379 P CA -0.411 62.583 63.100 -0.178 0.000 0.793 379 P CB 0.200 31.923 31.700 0.039 0.000 1.011 380 A N 0.946 123.576 122.820 -0.317 0.000 2.322 380 A HA 0.678 4.998 4.320 -0.000 0.000 0.269 380 A C -0.446 176.868 177.584 -0.449 0.000 1.094 380 A CA -0.073 51.677 52.037 -0.479 0.000 0.807 380 A CB -0.449 18.269 19.000 -0.471 0.000 1.047 380 A HN 0.563 nan 8.150 nan 0.000 0.487 381 F N -1.223 118.229 119.950 -0.830 0.000 2.685 381 F HA 0.844 5.370 4.527 -0.000 0.000 0.315 381 F C -1.611 173.742 175.800 -0.744 0.000 1.126 381 F CA -1.353 56.270 58.000 -0.628 0.000 0.950 381 F CB 1.104 39.825 39.000 -0.465 0.000 1.360 381 F HN 0.474 nan 8.300 nan 0.000 0.469 382 Y N -0.798 119.399 120.300 -0.172 0.000 2.605 382 Y HA 0.453 5.003 4.550 0.000 0.000 0.343 382 Y C 1.234 177.209 175.900 0.125 0.000 1.036 382 Y CA -0.617 57.421 58.100 -0.104 0.000 1.065 382 Y CB 1.910 40.313 38.460 -0.096 0.000 1.288 382 Y HN 0.766 nan 8.280 nan 0.000 0.481 383 T N -3.021 111.742 114.554 0.350 0.000 3.023 383 T HA 0.206 4.555 4.350 -0.000 0.000 0.266 383 T C 0.389 175.262 174.700 0.287 0.000 1.093 383 T CA 0.895 63.196 62.100 0.334 0.000 1.129 383 T CB -0.246 68.851 68.868 0.382 0.000 0.899 383 T HN 0.626 nan 8.240 nan 0.000 0.491 384 S N -0.946 114.935 115.700 0.302 0.000 2.636 384 S HA 0.581 5.051 4.470 -0.000 0.000 0.268 384 S C 0.292 175.034 174.600 0.237 0.000 1.159 384 S CA -0.947 57.395 58.200 0.237 0.000 0.815 384 S CB 1.891 65.188 63.200 0.162 0.000 1.130 384 S HN 0.002 nan 8.310 nan 0.000 0.471 385 R N 0.107 120.628 120.500 0.035 0.000 2.133 385 R HA -0.027 4.313 4.340 -0.000 0.000 0.247 385 R C 0.156 176.122 176.300 -0.557 0.000 1.151 385 R CA 2.075 57.943 56.100 -0.386 0.000 0.971 385 R CB -0.739 29.198 30.300 -0.606 0.000 0.866 385 R HN 0.764 nan 8.270 nan 0.000 0.447 386 Y N -1.358 118.949 120.300 0.013 0.000 2.634 386 Y HA 0.453 5.003 4.550 -0.000 0.000 0.292 386 Y C 0.752 176.670 175.900 0.029 0.000 0.996 386 Y CA -0.320 57.780 58.100 0.001 0.000 1.165 386 Y CB 0.787 39.231 38.460 -0.028 0.000 1.194 386 Y HN 0.099 nan 8.280 nan 0.000 0.585 387 G N -0.942 107.970 108.800 0.187 0.000 2.736 387 G HA2 0.270 4.230 3.960 -0.000 0.000 0.229 387 G HA3 0.270 4.230 3.960 -0.000 0.000 0.229 387 G C -1.037 173.954 174.900 0.153 0.000 1.380 387 G CA -0.635 44.532 45.100 0.112 0.000 1.040 387 G HN 0.148 nan 8.290 nan 0.000 0.568 388 Y N 0.030 120.457 120.300 0.211 0.000 2.578 388 Y HA 0.247 4.797 4.550 0.000 0.000 0.339 388 Y C 1.009 176.941 175.900 0.054 0.000 1.231 388 Y CA 0.441 58.648 58.100 0.177 0.000 1.461 388 Y CB 0.719 39.308 38.460 0.215 0.000 1.323 388 Y HN 0.220 nan 8.280 nan 0.000 0.590 389 K N 4.102 124.544 120.400 0.071 0.000 2.213 389 K HA 0.618 4.938 4.320 -0.000 0.000 0.270 389 K C -1.244 175.018 176.600 -0.563 0.000 1.002 389 K CA -0.349 55.673 56.287 -0.441 0.000 0.868 389 K CB 0.544 32.889 32.500 -0.259 0.000 1.093 389 K HN 0.758 nan 8.250 nan 0.000 0.454 390 M N 2.806 121.839 119.600 -0.945 0.000 2.664 390 M HA 0.477 4.957 4.480 -0.000 0.000 0.279 390 M C -0.930 174.721 176.300 -1.081 0.000 1.275 390 M CA -0.927 53.737 55.300 -1.060 0.000 0.829 390 M CB 2.059 33.913 32.600 -1.244 0.000 1.727 390 M HN 0.904 nan 8.290 nan 0.000 0.459 391 C N -0.681 118.132 119.300 -0.812 0.000 3.314 391 C HA 0.872 5.332 4.460 -0.000 0.000 0.344 391 C C -1.698 173.131 174.990 -0.268 0.000 1.461 391 C CA -1.065 57.659 59.018 -0.490 0.000 1.249 391 C CB 0.843 28.326 27.740 -0.429 0.000 1.632 391 C HN 0.944 nan 8.230 nan 0.000 0.452 392 L N 0.951 122.072 121.223 -0.170 0.000 2.323 392 L HA 0.778 5.118 4.340 -0.000 0.000 0.265 392 L C -0.179 176.718 176.870 0.045 0.000 1.012 392 L CA -0.627 54.221 54.840 0.014 0.000 0.820 392 L CB 1.686 43.809 42.059 0.108 0.000 1.334 392 L HN 0.866 nan 8.230 nan 0.000 0.427 393 R N 1.669 122.284 120.500 0.193 0.000 2.538 393 R HA 0.652 4.992 4.340 -0.000 0.000 0.292 393 R C -1.811 174.676 176.300 0.312 0.000 1.008 393 R CA -0.467 55.687 56.100 0.091 0.000 0.896 393 R CB 2.236 32.451 30.300 -0.142 0.000 1.187 393 R HN 0.666 nan 8.270 nan 0.000 0.440 394 I N 3.310 124.036 120.570 0.260 0.000 2.689 394 I HA 0.428 4.598 4.170 -0.000 0.000 0.299 394 I C -1.573 174.623 176.117 0.131 0.000 1.059 394 I CA -1.049 60.431 61.300 0.299 0.000 1.055 394 I CB 1.770 39.922 38.000 0.253 0.000 1.243 394 I HN 0.689 nan 8.210 nan 0.000 0.425 395 Y N 6.886 127.280 120.300 0.157 0.000 2.464 395 Y HA 0.338 4.888 4.550 -0.000 0.000 0.326 395 Y C 0.772 176.726 175.900 0.089 0.000 0.969 395 Y CA -0.652 57.513 58.100 0.108 0.000 1.270 395 Y CB 1.353 39.902 38.460 0.148 0.000 1.103 395 Y HN 0.469 nan 8.280 nan 0.000 0.491 396 L N 1.478 122.788 121.223 0.145 0.000 2.261 396 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 396 L C 1.277 178.209 176.870 0.104 0.000 1.114 396 L CA 1.433 56.334 54.840 0.101 0.000 0.777 396 L CB -0.028 42.021 42.059 -0.017 0.000 0.910 396 L HN 0.574 nan 8.230 nan 0.000 0.440 397 N N -0.166 118.609 118.700 0.126 0.000 2.235 397 N HA 0.238 4.978 4.740 -0.000 0.000 0.231 397 N C 0.033 175.627 175.510 0.139 0.000 1.177 397 N CA 0.599 53.712 53.050 0.106 0.000 0.874 397 N CB 0.792 39.316 38.487 0.063 0.000 1.097 397 N HN 0.226 nan 8.380 nan 0.000 0.518 398 G N 0.675 109.592 108.800 0.194 0.000 2.705 398 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 398 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 398 G C -1.358 173.560 174.900 0.030 0.000 1.285 398 G CA -0.400 44.786 45.100 0.144 0.000 0.800 398 G HN 0.436 nan 8.290 nan 0.000 0.611 399 D N -0.077 120.254 120.400 -0.116 0.000 2.671 399 D HA 0.743 5.383 4.640 -0.000 0.000 0.232 399 D C 1.196 177.414 176.300 -0.136 0.000 1.114 399 D CA 1.454 55.253 54.000 -0.335 0.000 0.858 399 D CB 1.387 41.651 40.800 -0.893 0.000 1.544 399 D HN 1.910 nan 8.370 nan 0.000 0.471 400 G N 1.783 110.506 108.800 -0.129 0.000 2.685 400 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.329 400 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.329 400 G C 1.309 176.182 174.900 -0.045 0.000 1.271 400 G CA 1.645 46.704 45.100 -0.069 0.000 1.003 400 G HN 1.115 nan 8.290 nan 0.000 0.549 401 T N -1.231 113.297 114.554 -0.043 0.000 2.996 401 T HA 0.220 4.570 4.350 -0.000 0.000 0.271 401 T C 2.068 176.714 174.700 -0.090 0.000 1.126 401 T CA 1.797 63.863 62.100 -0.057 0.000 1.103 401 T CB -0.272 68.557 68.868 -0.065 0.000 0.870 401 T HN 1.731 nan 8.240 nan 0.000 0.528 402 G N 0.280 109.031 108.800 -0.082 0.000 3.159 402 G HA2 0.417 4.377 3.960 -0.000 0.000 0.232 402 G HA3 0.417 4.377 3.960 -0.000 0.000 0.232 402 G C 0.729 175.657 174.900 0.047 0.000 1.116 402 G CA -0.232 44.823 45.100 -0.074 0.000 0.767 402 G HN 0.872 nan 8.290 nan 0.000 0.547 403 R N 0.624 121.134 120.500 0.016 0.000 2.504 403 R HA 0.431 4.771 4.340 -0.000 0.000 0.291 403 R C 1.648 177.984 176.300 0.061 0.000 0.974 403 R CA 0.754 56.874 56.100 0.034 0.000 1.077 403 R CB -1.141 29.163 30.300 0.007 0.000 0.926 403 R HN 1.540 nan 8.270 nan 0.000 0.407 404 G N 0.809 109.652 108.800 0.072 0.000 2.212 404 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.266 404 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.266 404 G C 1.139 176.086 174.900 0.078 0.000 0.978 404 G CA 1.718 46.857 45.100 0.065 0.000 0.632 404 G HN 1.987 nan 8.290 nan 0.000 0.537 405 T N -4.496 110.136 114.554 0.130 0.000 2.964 405 T HA 0.383 4.733 4.350 -0.000 0.000 0.250 405 T C 0.651 175.421 174.700 0.118 0.000 0.982 405 T CA 0.756 62.944 62.100 0.147 0.000 0.959 405 T CB 0.493 69.510 68.868 0.248 0.000 1.141 405 T HN 0.619 nan 8.240 nan 0.000 0.494 406 H N -0.166 118.925 119.070 0.035 0.000 2.894 406 H HA 0.591 5.147 4.556 -0.000 0.000 0.368 406 H C -1.470 173.903 175.328 0.075 0.000 1.181 406 H CA -1.169 54.904 56.048 0.043 0.000 1.146 406 H CB 2.503 32.284 29.762 0.033 0.000 1.839 406 H HN 0.054 nan 8.280 nan 0.000 0.557 407 L N 1.585 122.941 121.223 0.223 0.000 2.281 407 L HA 0.227 4.567 4.340 -0.000 0.000 0.285 407 L C -0.435 176.573 176.870 0.230 0.000 1.074 407 L CA 0.116 55.083 54.840 0.211 0.000 0.817 407 L CB 0.751 42.928 42.059 0.197 0.000 1.168 407 L HN 0.387 nan 8.230 nan 0.000 0.434 408 S N 6.441 122.262 115.700 0.201 0.000 2.437 408 S HA 0.609 5.079 4.470 -0.000 0.000 0.305 408 S C -0.682 173.923 174.600 0.009 0.000 1.109 408 S CA -0.525 57.711 58.200 0.060 0.000 1.099 408 S CB 1.134 64.397 63.200 0.105 0.000 1.004 408 S HN 0.668 nan 8.310 nan 0.000 0.475 409 L N 4.360 125.381 121.223 -0.336 0.000 2.376 409 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 409 L C -1.894 174.681 176.870 -0.493 0.000 0.987 409 L CA -0.665 54.011 54.840 -0.274 0.000 0.828 409 L CB 0.732 42.527 42.059 -0.440 0.000 1.249 409 L HN 0.568 nan 8.230 nan 0.000 0.409 410 F N 3.572 123.610 119.950 0.147 0.000 2.579 410 F HA 0.470 4.997 4.527 -0.000 0.000 0.324 410 F C -0.394 175.553 175.800 0.246 0.000 1.058 410 F CA -0.636 57.468 58.000 0.173 0.000 0.944 410 F CB 1.725 40.804 39.000 0.133 0.000 1.245 410 F HN 0.252 nan 8.300 nan 0.000 0.477 411 F N 1.642 121.785 119.950 0.321 0.000 2.425 411 F HA 0.782 5.309 4.527 -0.000 0.000 0.331 411 F C -1.042 174.806 175.800 0.079 0.000 1.085 411 F CA -1.032 57.106 58.000 0.231 0.000 1.028 411 F CB 1.196 40.444 39.000 0.413 0.000 1.177 411 F HN 0.124 nan 8.300 nan 0.000 0.487 412 V N 5.918 125.375 119.914 -0.762 0.000 2.623 412 V HA 0.336 4.456 4.120 -0.000 0.000 0.304 412 V C -0.932 174.589 176.094 -0.955 0.000 1.054 412 V CA -0.966 60.948 62.300 -0.643 0.000 0.882 412 V CB 1.587 33.229 31.823 -0.301 0.000 1.002 412 V HN 0.597 nan 8.190 nan 0.000 0.424 413 V N 6.334 125.817 119.914 -0.719 0.000 2.385 413 V HA 0.431 4.551 4.120 -0.000 0.000 0.269 413 V C 0.281 176.163 176.094 -0.355 0.000 1.043 413 V CA -0.034 61.931 62.300 -0.559 0.000 0.906 413 V CB 1.109 32.734 31.823 -0.329 0.000 0.995 413 V HN 0.810 nan 8.190 nan 0.000 0.467 414 M N 3.717 123.119 119.600 -0.330 0.000 2.573 414 M HA 0.471 4.951 4.480 -0.000 0.000 0.309 414 M C 0.120 176.345 176.300 -0.125 0.000 1.202 414 M CA -0.705 54.441 55.300 -0.256 0.000 0.975 414 M CB 1.305 33.710 32.600 -0.324 0.000 1.600 414 M HN 0.412 nan 8.290 nan 0.000 0.479 415 K N 1.103 121.430 120.400 -0.121 0.000 2.378 415 K HA 0.304 4.624 4.320 -0.000 0.000 0.288 415 K C -0.314 176.284 176.600 -0.004 0.000 1.057 415 K CA -0.133 56.115 56.287 -0.065 0.000 0.971 415 K CB 0.241 32.687 32.500 -0.089 0.000 0.975 415 K HN 0.820 nan 8.250 nan 0.000 0.475 416 G N 3.846 112.700 108.800 0.089 0.000 2.434 416 G HA2 0.259 4.219 3.960 -0.000 0.000 0.330 416 G HA3 0.259 4.219 3.960 -0.000 0.000 0.330 416 G C -1.582 173.401 174.900 0.138 0.000 1.155 416 G CA -1.381 43.808 45.100 0.149 0.000 0.917 416 G HN 0.537 nan 8.290 nan 0.000 0.493 417 P HA -0.073 nan 4.420 nan 0.000 0.222 417 P C 0.418 177.785 177.300 0.113 0.000 1.147 417 P CA 0.819 63.986 63.100 0.112 0.000 0.790 417 P CB 0.459 32.228 31.700 0.115 0.000 0.780 418 N N -0.137 118.650 118.700 0.145 0.000 2.275 418 N HA 0.020 4.760 4.740 -0.000 0.000 0.236 418 N C 0.487 176.081 175.510 0.141 0.000 1.154 418 N CA -0.129 52.995 53.050 0.122 0.000 0.866 418 N CB 0.108 38.677 38.487 0.138 0.000 1.093 418 N HN 0.017 nan 8.380 nan 0.000 0.515 419 D N 1.718 122.241 120.400 0.204 0.000 2.228 419 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 419 D C 1.824 178.346 176.300 0.370 0.000 0.988 419 D CA 0.684 54.912 54.000 0.380 0.000 0.864 419 D CB 0.068 41.061 40.800 0.322 0.000 0.928 419 D HN 0.292 nan 8.370 nan 0.000 0.469 420 A N 0.200 123.131 122.820 0.186 0.000 2.070 420 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 420 A C 2.124 179.789 177.584 0.136 0.000 1.159 420 A CA 0.729 52.852 52.037 0.144 0.000 0.656 420 A CB -0.444 18.599 19.000 0.071 0.000 0.800 420 A HN 0.265 nan 8.150 nan 0.000 0.453 421 L N -0.870 120.413 121.223 0.100 0.000 2.592 421 L HA 0.182 4.522 4.340 -0.000 0.000 0.227 421 L C -0.399 176.472 176.870 0.002 0.000 1.127 421 L CA -0.396 54.468 54.840 0.039 0.000 0.884 421 L CB -0.139 41.919 42.059 -0.001 0.000 1.065 421 L HN 0.181 nan 8.230 nan 0.000 0.457 422 L N 0.056 121.288 121.223 0.015 0.000 2.352 422 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 422 L C 0.782 177.520 176.870 -0.220 0.000 1.034 422 L CA -0.117 54.587 54.840 -0.226 0.000 0.806 422 L CB 0.666 42.365 42.059 -0.600 0.000 1.244 422 L HN -0.025 nan 8.230 nan 0.000 0.447 423 R N 0.495 120.816 120.500 -0.299 0.000 2.390 423 R HA 0.552 4.892 4.340 -0.000 0.000 0.291 423 R C -1.433 174.634 176.300 -0.387 0.000 1.070 423 R CA -0.332 55.666 56.100 -0.169 0.000 1.014 423 R CB -0.091 30.170 30.300 -0.065 0.000 1.007 423 R HN 0.629 nan 8.270 nan 0.000 0.466 424 W N 2.053 123.464 121.300 0.185 0.000 2.844 424 W HA 0.577 5.237 4.660 -0.000 0.000 0.340 424 W C -1.584 175.018 176.519 0.138 0.000 1.093 424 W CA -1.770 55.697 57.345 0.203 0.000 1.212 424 W CB 1.560 31.133 29.460 0.188 0.000 1.422 424 W HN 0.670 nan 8.180 nan 0.000 0.515 425 P HA 0.157 nan 4.420 nan 0.000 0.274 425 P C -0.855 176.625 177.300 0.300 0.000 1.246 425 P CA -0.355 63.037 63.100 0.487 0.000 0.795 425 P CB 0.809 32.732 31.700 0.373 0.000 1.006 426 F N 1.957 122.053 119.950 0.242 0.000 2.608 426 F HA 0.054 4.581 4.527 -0.000 0.000 0.380 426 F C 0.778 176.525 175.800 -0.088 0.000 1.083 426 F CA 0.452 58.380 58.000 -0.120 0.000 1.266 426 F CB 0.074 39.131 39.000 0.095 0.000 1.076 426 F HN 0.316 nan 8.300 nan 0.000 0.574 427 N N 3.719 121.952 118.700 -0.777 0.000 2.598 427 N HA 0.096 4.835 4.740 -0.000 0.000 0.295 427 N C -1.528 173.613 175.510 -0.615 0.000 1.729 427 N CA -0.312 52.426 53.050 -0.520 0.000 0.877 427 N CB 0.101 38.430 38.487 -0.263 0.000 1.405 427 N HN 0.482 nan 8.380 nan 0.000 0.491 428 Q N 0.383 119.583 119.800 -1.000 0.000 2.235 428 Q HA 0.246 4.586 4.340 -0.000 0.000 0.256 428 Q C -0.317 175.464 176.000 -0.365 0.000 0.951 428 Q CA -0.401 55.035 55.803 -0.612 0.000 0.890 428 Q CB 1.885 30.247 28.738 -0.625 0.000 1.279 428 Q HN 0.241 nan 8.270 nan 0.000 0.444 429 K N 0.860 121.099 120.400 -0.267 0.000 2.326 429 K HA 0.308 4.628 4.320 -0.000 0.000 0.275 429 K C -0.921 175.469 176.600 -0.351 0.000 1.018 429 K CA -0.188 55.933 56.287 -0.276 0.000 0.962 429 K CB 0.593 32.978 32.500 -0.193 0.000 0.953 429 K HN 0.313 nan 8.250 nan 0.000 0.475 430 V N 3.243 122.782 119.914 -0.626 0.000 2.588 430 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 430 V C -0.613 175.132 176.094 -0.581 0.000 1.042 430 V CA -0.791 61.087 62.300 -0.703 0.000 0.877 430 V CB 2.023 33.111 31.823 -1.224 0.000 0.996 430 V HN 0.868 nan 8.190 nan 0.000 0.425 431 T N 6.467 120.858 114.554 -0.272 0.000 2.797 431 T HA 0.711 5.060 4.350 -0.000 0.000 0.279 431 T C -0.522 174.157 174.700 -0.036 0.000 0.991 431 T CA -0.309 61.716 62.100 -0.124 0.000 0.979 431 T CB 0.959 69.796 68.868 -0.051 0.000 0.943 431 T HN 0.354 nan 8.240 nan 0.000 0.444 432 L N 3.905 125.151 121.223 0.038 0.000 2.346 432 L HA 0.724 5.064 4.340 -0.000 0.000 0.274 432 L C -0.432 176.587 176.870 0.248 0.000 1.007 432 L CA -0.832 54.039 54.840 0.052 0.000 0.818 432 L CB 1.755 43.733 42.059 -0.136 0.000 1.284 432 L HN 0.460 nan 8.230 nan 0.000 0.424 433 M N 3.852 123.600 119.600 0.246 0.000 2.531 433 M HA 0.459 4.938 4.480 -0.000 0.000 0.286 433 M C -1.528 174.986 176.300 0.357 0.000 1.232 433 M CA -0.655 54.864 55.300 0.365 0.000 0.877 433 M CB 3.125 35.805 32.600 0.134 0.000 1.726 433 M HN 0.300 nan 8.290 nan 0.000 0.463 434 L N 3.348 124.794 121.223 0.372 0.000 2.294 434 L HA 0.580 4.920 4.340 -0.000 0.000 0.283 434 L C -1.483 175.556 176.870 0.282 0.000 1.015 434 L CA -0.263 54.739 54.840 0.270 0.000 0.831 434 L CB 0.937 43.072 42.059 0.127 0.000 1.217 434 L HN 0.648 nan 8.230 nan 0.000 0.420 435 L N 3.848 125.221 121.223 0.250 0.000 2.367 435 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 435 L C 0.000 177.135 176.870 0.441 0.000 1.129 435 L CA -0.343 54.659 54.840 0.270 0.000 0.839 435 L CB 0.672 42.749 42.059 0.030 0.000 1.133 435 L HN 0.628 nan 8.230 nan 0.000 0.453 436 D N 2.630 123.349 120.400 0.531 0.000 2.312 436 D HA 0.037 4.677 4.640 -0.000 0.000 0.252 436 D C 0.293 176.596 176.300 0.006 0.000 1.150 436 D CA -0.001 53.997 54.000 -0.003 0.000 0.870 436 D CB 0.944 41.597 40.800 -0.244 0.000 1.153 436 D HN 0.428 nan 8.370 nan 0.000 0.457 437 Q N 2.770 122.530 119.800 -0.066 0.000 2.239 437 Q HA 0.149 4.489 4.340 -0.000 0.000 0.219 437 Q C 0.022 175.970 176.000 -0.086 0.000 0.901 437 Q CA 0.165 55.936 55.803 -0.053 0.000 0.949 437 Q CB -0.021 28.712 28.738 -0.009 0.000 1.038 437 Q HN 0.548 nan 8.270 nan 0.000 0.458 438 N N 0.004 118.633 118.700 -0.119 0.000 2.116 438 N HA 0.054 4.794 4.740 -0.000 0.000 0.230 438 N C -0.372 175.058 175.510 -0.132 0.000 1.326 438 N CA -0.202 52.775 53.050 -0.121 0.000 0.867 438 N CB 0.645 39.045 38.487 -0.144 0.000 1.174 438 N HN 0.102 nan 8.380 nan 0.000 0.506 439 N N 0.657 119.275 118.700 -0.137 0.000 2.666 439 N HA -0.279 4.461 4.740 -0.000 0.000 0.248 439 N C 1.120 176.469 175.510 -0.267 0.000 1.118 439 N CA 1.150 54.084 53.050 -0.193 0.000 0.722 439 N CB -0.478 37.960 38.487 -0.082 0.000 1.050 439 N HN 0.556 nan 8.380 nan 0.000 0.550 440 R N 0.003 120.344 120.500 -0.266 0.000 2.048 440 R HA 0.258 4.598 4.340 -0.000 0.000 0.224 440 R C 1.301 177.456 176.300 -0.242 0.000 1.163 440 R CA 1.968 57.940 56.100 -0.213 0.000 0.956 440 R CB -0.718 29.477 30.300 -0.176 0.000 0.849 440 R HN 0.555 nan 8.270 nan 0.000 0.435 441 E N 1.851 121.895 120.200 -0.259 0.000 2.432 441 E HA 0.474 4.824 4.350 -0.000 0.000 0.272 441 E C -1.274 175.300 176.600 -0.043 0.000 0.937 441 E CA -0.739 55.563 56.400 -0.163 0.000 0.812 441 E CB -0.030 29.637 29.700 -0.055 0.000 1.377 441 E HN 0.608 nan 8.360 nan 0.000 0.399 442 H N 0.115 119.243 119.070 0.096 0.000 2.690 442 H HA 0.366 4.922 4.556 -0.000 0.000 0.365 442 H C 0.459 175.859 175.328 0.121 0.000 1.142 442 H CA -0.472 55.677 56.048 0.167 0.000 1.417 442 H CB 1.580 31.409 29.762 0.110 0.000 1.446 442 H HN 0.359 nan 8.280 nan 0.000 0.599 443 V N 4.520 124.559 119.914 0.208 0.000 2.461 443 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 443 V C 0.642 176.731 176.094 -0.009 0.000 1.047 443 V CA -0.150 62.102 62.300 -0.079 0.000 0.955 443 V CB 0.701 32.272 31.823 -0.420 0.000 0.988 443 V HN 0.545 nan 8.190 nan 0.000 0.471 444 I N 3.771 124.334 120.570 -0.011 0.000 2.769 444 I HA 0.726 4.896 4.170 -0.000 0.000 0.298 444 I C -1.597 174.598 176.117 0.129 0.000 1.128 444 I CA -0.254 61.122 61.300 0.127 0.000 1.031 444 I CB 2.466 40.540 38.000 0.124 0.000 1.235 444 I HN 0.677 nan 8.210 nan 0.000 0.423 445 D N 4.248 124.806 120.400 0.263 0.000 2.622 445 D HA 0.841 5.481 4.640 -0.000 0.000 0.255 445 D C -1.817 174.591 176.300 0.179 0.000 1.246 445 D CA -0.118 54.021 54.000 0.233 0.000 0.795 445 D CB 2.540 43.551 40.800 0.353 0.000 1.369 445 D HN 0.847 nan 8.370 nan 0.000 0.425 446 A N 0.401 123.302 122.820 0.134 0.000 2.606 446 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 446 A C -1.749 175.896 177.584 0.103 0.000 1.082 446 A CA -0.693 51.353 52.037 0.015 0.000 0.685 446 A CB 1.053 20.030 19.000 -0.039 0.000 1.284 446 A HN 0.703 nan 8.150 nan 0.000 0.408 447 F N -1.278 118.668 119.950 -0.007 0.000 2.713 447 F HA 0.841 5.367 4.527 -0.000 0.000 0.311 447 F C -0.844 174.914 175.800 -0.071 0.000 1.141 447 F CA -1.025 56.962 58.000 -0.021 0.000 0.939 447 F CB 1.217 40.222 39.000 0.009 0.000 1.325 447 F HN 0.586 nan 8.300 nan 0.000 0.453 448 R N 1.401 122.041 120.500 0.233 0.000 2.514 448 R HA 0.564 4.904 4.340 -0.000 0.000 0.301 448 R C -2.744 173.616 176.300 0.099 0.000 0.962 448 R CA -1.801 54.334 56.100 0.058 0.000 0.882 448 R CB 1.777 32.061 30.300 -0.026 0.000 1.143 448 R HN 0.399 nan 8.270 nan 0.000 0.452 449 P HA -0.119 nan 4.420 nan 0.000 0.266 449 P C -0.782 176.259 177.300 -0.432 0.000 1.193 449 P CA 0.156 62.837 63.100 -0.699 0.000 0.770 449 P CB 0.463 31.562 31.700 -1.002 0.000 0.836 450 D N 2.303 122.470 120.400 -0.389 0.000 2.441 450 D HA 0.018 4.658 4.640 -0.000 0.000 0.221 450 D C 1.053 177.367 176.300 0.024 0.000 1.156 450 D CA -0.344 53.620 54.000 -0.060 0.000 0.896 450 D CB 0.267 41.113 40.800 0.076 0.000 1.028 450 D HN 0.028 nan 8.370 nan 0.000 0.509 451 V N 2.195 122.111 119.914 0.002 0.000 2.794 451 V HA -0.210 3.910 4.120 -0.000 0.000 0.260 451 V C 1.966 178.139 176.094 0.131 0.000 1.103 451 V CA 2.076 64.422 62.300 0.078 0.000 1.125 451 V CB -1.758 30.093 31.823 0.045 0.000 0.702 451 V HN 0.691 nan 8.190 nan 0.000 0.494 452 T N -3.460 111.162 114.554 0.112 0.000 3.107 452 T HA 0.141 4.491 4.350 -0.000 0.000 0.249 452 T C 0.942 175.720 174.700 0.130 0.000 1.096 452 T CA 0.622 62.786 62.100 0.106 0.000 1.012 452 T CB 0.035 68.945 68.868 0.072 0.000 0.977 452 T HN 0.445 nan 8.240 nan 0.000 0.527 453 S N 1.612 117.428 115.700 0.194 0.000 2.565 453 S HA 0.336 4.806 4.470 -0.000 0.000 0.274 453 S C 1.613 176.328 174.600 0.192 0.000 1.309 453 S CA -0.124 58.199 58.200 0.205 0.000 1.043 453 S CB 0.957 64.339 63.200 0.304 0.000 0.939 453 S HN 0.532 nan 8.310 nan 0.000 0.504 454 S N 3.509 119.264 115.700 0.092 0.000 2.469 454 S HA -0.070 4.400 4.470 -0.000 0.000 0.238 454 S C 1.698 176.288 174.600 -0.017 0.000 0.998 454 S CA 1.144 59.368 58.200 0.039 0.000 0.957 454 S CB -0.446 62.753 63.200 -0.002 0.000 0.764 454 S HN 0.607 nan 8.310 nan 0.000 0.514 455 S N 0.865 116.518 115.700 -0.079 0.000 2.447 455 S HA 0.164 4.634 4.470 -0.000 0.000 0.233 455 S C 0.504 174.764 174.600 -0.566 0.000 1.006 455 S CA 0.804 58.779 58.200 -0.374 0.000 0.957 455 S CB -0.373 62.489 63.200 -0.564 0.000 0.773 455 S HN 0.712 nan 8.310 nan 0.000 0.507 456 F N 0.779 120.825 119.950 0.160 0.000 2.683 456 F HA 0.353 4.880 4.527 -0.000 0.000 0.306 456 F C 0.818 176.835 175.800 0.363 0.000 1.102 456 F CA -0.570 57.599 58.000 0.280 0.000 1.244 456 F CB 0.251 39.452 39.000 0.335 0.000 1.029 456 F HN -0.053 nan 8.300 nan 0.000 0.545 457 Q N 0.890 120.877 119.800 0.312 0.000 2.249 457 Q HA 0.227 4.567 4.340 -0.000 0.000 0.226 457 Q C 0.369 176.365 176.000 -0.007 0.000 0.983 457 Q CA -0.657 55.286 55.803 0.234 0.000 0.930 457 Q CB 0.796 29.587 28.738 0.088 0.000 1.193 457 Q HN 0.250 nan 8.270 nan 0.000 0.508 458 R N 1.605 121.864 120.500 -0.401 0.000 2.484 458 R HA 0.100 4.440 4.340 -0.000 0.000 0.293 458 R C -2.106 173.809 176.300 -0.642 0.000 1.023 458 R CA -1.070 54.234 56.100 -1.327 0.000 1.037 458 R CB -0.134 29.282 30.300 -1.474 0.000 0.951 458 R HN 0.241 nan 8.270 nan 0.000 0.418 459 P HA -0.074 nan 4.420 nan 0.000 0.265 459 P C -0.229 176.928 177.300 -0.239 0.000 1.193 459 P CA -0.084 62.842 63.100 -0.290 0.000 0.765 459 P CB 0.986 32.553 31.700 -0.221 0.000 0.823 460 V N 2.333 122.143 119.914 -0.173 0.000 3.212 460 V HA 0.070 4.190 4.120 -0.000 0.000 0.244 460 V C 0.830 176.857 176.094 -0.112 0.000 1.151 460 V CA 0.989 63.209 62.300 -0.134 0.000 1.119 460 V CB -0.458 31.300 31.823 -0.109 0.000 0.838 460 V HN 0.507 nan 8.190 nan 0.000 0.470 461 N N 0.292 118.922 118.700 -0.117 0.000 2.530 461 N HA 0.153 4.893 4.740 -0.000 0.000 0.283 461 N C 0.578 176.012 175.510 -0.126 0.000 1.238 461 N CA -0.296 52.688 53.050 -0.109 0.000 0.971 461 N CB 0.788 39.213 38.487 -0.103 0.000 1.195 461 N HN -0.034 nan 8.380 nan 0.000 0.583 462 D N -0.068 120.255 120.400 -0.129 0.000 2.144 462 D HA -0.037 4.603 4.640 -0.000 0.000 0.199 462 D C -0.298 175.886 176.300 -0.193 0.000 0.984 462 D CA 1.668 55.576 54.000 -0.153 0.000 0.834 462 D CB 0.326 41.028 40.800 -0.164 0.000 0.955 462 D HN 0.344 nan 8.370 nan 0.000 0.465 463 M N -0.366 119.116 119.600 -0.197 0.000 2.484 463 M HA 0.287 4.767 4.480 -0.000 0.000 0.289 463 M C -0.781 175.412 176.300 -0.179 0.000 1.206 463 M CA -0.967 54.199 55.300 -0.222 0.000 0.892 463 M CB 2.314 34.747 32.600 -0.277 0.000 1.712 463 M HN -0.324 nan 8.290 nan 0.000 0.462 464 N N 1.067 119.650 118.700 -0.196 0.000 2.413 464 N HA 0.525 5.265 4.740 -0.000 0.000 0.266 464 N C -0.604 174.808 175.510 -0.165 0.000 1.238 464 N CA -0.372 52.571 53.050 -0.179 0.000 0.972 464 N CB 0.723 39.083 38.487 -0.213 0.000 1.210 464 N HN 0.573 nan 8.380 nan 0.000 0.547 465 I N 1.092 121.573 120.570 -0.149 0.000 2.710 465 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 465 I C 0.994 177.010 176.117 -0.167 0.000 1.181 465 I CA -0.240 60.981 61.300 -0.133 0.000 1.430 465 I CB 0.280 38.210 38.000 -0.117 0.000 1.367 465 I HN 0.439 nan 8.210 nan 0.000 0.577 466 A N 5.340 128.076 122.820 -0.140 0.000 2.425 466 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 466 A C 0.141 177.690 177.584 -0.059 0.000 1.077 466 A CA 0.022 52.001 52.037 -0.097 0.000 0.781 466 A CB 0.627 19.584 19.000 -0.071 0.000 1.020 466 A HN 0.665 nan 8.150 nan 0.000 0.494 467 S N -0.026 115.758 115.700 0.139 0.000 2.536 467 S HA 0.772 5.242 4.470 -0.000 0.000 0.271 467 S C 0.043 174.825 174.600 0.305 0.000 1.134 467 S CA 0.471 58.801 58.200 0.217 0.000 0.897 467 S CB 1.312 64.541 63.200 0.049 0.000 1.094 467 S HN 2.256 nan 8.310 nan 0.000 0.473 468 G N 1.765 110.677 108.800 0.186 0.000 2.570 468 G HA2 0.187 4.147 3.960 -0.000 0.000 0.072 468 G HA3 0.187 4.147 3.960 -0.000 0.000 0.072 468 G C -1.313 173.484 174.900 -0.172 0.000 1.030 468 G CA 0.321 45.370 45.100 -0.086 0.000 1.277 468 G HN 1.036 nan 8.290 nan 0.000 0.559 469 C N 3.211 122.312 119.300 -0.331 0.000 2.409 469 C HA 0.510 4.970 4.460 -0.000 0.000 0.297 469 C C -0.818 173.949 174.990 -0.372 0.000 1.083 469 C CA -0.698 58.199 59.018 -0.200 0.000 1.515 469 C CB 1.213 29.003 27.740 0.083 0.000 1.869 469 C HN 0.557 nan 8.230 nan 0.000 0.413 470 P HA -0.081 nan 4.420 nan 0.000 0.220 470 P C 0.366 177.591 177.300 -0.124 0.000 1.148 470 P CA 1.253 64.245 63.100 -0.179 0.000 0.803 470 P CB 0.409 32.106 31.700 -0.005 0.000 0.782 471 L N -1.450 119.705 121.223 -0.114 0.000 3.100 471 L HA 0.285 4.625 4.340 -0.000 0.000 0.259 471 L C 1.468 178.408 176.870 0.116 0.000 1.316 471 L CA -0.615 54.120 54.840 -0.176 0.000 0.992 471 L CB -0.417 41.437 42.059 -0.342 0.000 1.390 471 L HN -0.217 nan 8.230 nan 0.000 0.550 472 F N 0.846 120.793 119.950 -0.005 0.000 2.102 472 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 472 F C 0.927 176.756 175.800 0.049 0.000 1.105 472 F CA 0.503 58.510 58.000 0.012 0.000 1.239 472 F CB 0.277 39.263 39.000 -0.025 0.000 0.991 472 F HN 0.314 nan 8.300 nan 0.000 0.474 473 C N 1.121 120.462 119.300 0.069 0.000 2.752 473 C HA 0.459 4.919 4.460 -0.000 0.000 0.360 473 C C -2.736 172.197 174.990 -0.096 0.000 1.081 473 C CA -1.770 57.175 59.018 -0.120 0.000 1.272 473 C CB 0.868 28.464 27.740 -0.241 0.000 1.754 473 C HN 0.042 nan 8.230 nan 0.000 0.483 474 P HA 0.070 nan 4.420 nan 0.000 0.268 474 P C 0.806 177.969 177.300 -0.229 0.000 1.204 474 P CA 0.208 63.006 63.100 -0.504 0.000 0.768 474 P CB 0.737 32.202 31.700 -0.392 0.000 0.842 475 V N 2.686 122.496 119.914 -0.173 0.000 2.380 475 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 475 V C 2.260 178.341 176.094 -0.021 0.000 1.063 475 V CA 2.752 65.029 62.300 -0.039 0.000 1.055 475 V CB -1.391 30.429 31.823 -0.006 0.000 0.657 475 V HN 0.711 nan 8.190 nan 0.000 0.455 476 S N -0.056 115.611 115.700 -0.055 0.000 2.382 476 S HA -0.285 4.185 4.470 -0.000 0.000 0.228 476 S C 1.994 176.591 174.600 -0.006 0.000 1.027 476 S CA 1.743 59.929 58.200 -0.022 0.000 0.991 476 S CB -0.391 62.788 63.200 -0.035 0.000 0.823 476 S HN 0.639 nan 8.310 nan 0.000 0.469 477 K N 1.502 121.879 120.400 -0.038 0.000 1.991 477 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 477 K C 1.710 178.345 176.600 0.057 0.000 1.049 477 K CA 1.551 57.836 56.287 -0.004 0.000 0.932 477 K CB -0.404 32.050 32.500 -0.077 0.000 0.717 477 K HN 0.754 nan 8.250 nan 0.000 0.441 478 M N -1.085 118.502 119.600 -0.022 0.000 2.014 478 M HA 0.287 4.767 4.480 -0.000 0.000 0.182 478 M C 1.238 177.593 176.300 0.092 0.000 1.082 478 M CA 0.752 56.071 55.300 0.032 0.000 1.340 478 M CB -0.364 32.183 32.600 -0.089 0.000 1.026 478 M HN 0.304 nan 8.290 nan 0.000 0.680 479 E N -0.409 119.859 120.200 0.114 0.000 3.472 479 E HA -0.358 3.992 4.350 -0.000 0.000 0.466 479 E C 1.671 178.360 176.600 0.148 0.000 1.624 479 E CA 3.945 60.492 56.400 0.246 0.000 1.184 479 E CB -2.537 27.333 29.700 0.284 0.000 1.266 479 E HN 1.748 nan 8.360 nan 0.000 0.416 480 A N -0.187 122.701 122.820 0.113 0.000 2.444 480 A HA -0.038 4.282 4.320 -0.000 0.000 0.267 480 A C 2.350 179.973 177.584 0.064 0.000 2.810 480 A CA 4.910 56.991 52.037 0.073 0.000 1.029 480 A CB -1.647 17.384 19.000 0.051 0.000 0.520 480 A HN 2.392 nan 8.150 nan 0.000 0.443 481 K N -2.509 117.923 120.400 0.053 0.000 4.487 481 K HA 0.532 4.852 4.320 -0.000 0.000 0.281 481 K C 0.605 177.223 176.600 0.030 0.000 1.137 481 K CA 0.867 57.174 56.287 0.033 0.000 1.838 481 K CB -0.949 31.561 32.500 0.018 0.000 3.041 481 K HN 1.308 nan 8.250 nan 0.000 0.759 482 N N -0.918 117.787 118.700 0.008 0.000 5.495 482 N HA -0.170 4.570 4.740 -0.000 0.000 0.335 482 N C 0.277 175.720 175.510 -0.113 0.000 0.914 482 N CA 1.509 54.536 53.050 -0.039 0.000 1.149 482 N CB -1.032 37.495 38.487 0.066 0.000 0.791 482 N HN 0.507 nan 8.380 nan 0.000 0.517 483 S N -1.498 114.028 115.700 -0.289 0.000 2.602 483 S HA 0.261 4.731 4.470 -0.000 0.000 0.240 483 S C 0.351 174.755 174.600 -0.326 0.000 0.992 483 S CA -0.375 57.653 58.200 -0.287 0.000 0.971 483 S CB -0.055 62.965 63.200 -0.301 0.000 0.855 483 S HN 0.452 nan 8.310 nan 0.000 0.481 484 Y N 0.955 121.228 120.300 -0.045 0.000 2.314 484 Y HA 0.152 4.702 4.550 -0.000 0.000 0.294 484 Y C 0.978 176.806 175.900 -0.120 0.000 1.119 484 Y CA 0.209 58.275 58.100 -0.056 0.000 1.179 484 Y CB 0.144 38.560 38.460 -0.074 0.000 1.025 484 Y HN 0.040 nan 8.280 nan 0.000 0.541 485 V N 1.758 121.649 119.914 -0.038 0.000 2.383 485 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 485 V C -0.537 175.521 176.094 -0.059 0.000 1.036 485 V CA -0.615 61.588 62.300 -0.162 0.000 0.889 485 V CB 1.182 32.860 31.823 -0.241 0.000 0.985 485 V HN 0.089 nan 8.190 nan 0.000 0.459 486 R N 3.412 123.894 120.500 -0.030 0.000 2.574 486 R HA 0.423 4.763 4.340 -0.000 0.000 0.288 486 R C -0.363 175.949 176.300 0.021 0.000 1.004 486 R CA -0.304 55.801 56.100 0.009 0.000 0.895 486 R CB 0.991 31.314 30.300 0.039 0.000 1.191 486 R HN 0.719 nan 8.270 nan 0.000 0.444 487 D N 3.331 123.745 120.400 0.022 0.000 2.701 487 D HA -0.241 4.399 4.640 -0.000 0.000 0.235 487 D C -0.637 175.677 176.300 0.025 0.000 1.155 487 D CA 1.907 55.922 54.000 0.026 0.000 0.649 487 D CB -0.611 40.209 40.800 0.033 0.000 1.050 487 D HN 0.905 nan 8.370 nan 0.000 0.425 488 D N -1.749 118.671 120.400 0.034 0.000 2.723 488 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 488 D C -0.621 175.705 176.300 0.043 0.000 1.138 488 D CA 1.416 55.459 54.000 0.071 0.000 0.676 488 D CB -0.851 39.993 40.800 0.073 0.000 1.069 488 D HN 0.689 nan 8.370 nan 0.000 0.430 489 A N -0.187 122.603 122.820 -0.050 0.000 2.604 489 A HA 0.747 5.067 4.320 -0.000 0.000 0.295 489 A C -0.374 177.046 177.584 -0.273 0.000 1.067 489 A CA -0.473 51.465 52.037 -0.164 0.000 0.683 489 A CB 1.266 20.138 19.000 -0.214 0.000 1.281 489 A HN 0.663 nan 8.150 nan 0.000 0.407 490 I N -2.391 117.943 120.570 -0.393 0.000 3.042 490 I HA 0.927 5.097 4.170 -0.000 0.000 0.310 490 I C -1.599 174.262 176.117 -0.427 0.000 1.117 490 I CA -1.117 59.999 61.300 -0.307 0.000 1.003 490 I CB 2.201 39.987 38.000 -0.356 0.000 1.228 490 I HN 0.414 nan 8.210 nan 0.000 0.443 491 F N 4.049 123.945 119.950 -0.091 0.000 2.518 491 F HA 0.591 5.118 4.527 -0.000 0.000 0.323 491 F C -0.305 175.480 175.800 -0.025 0.000 1.129 491 F CA -0.706 57.254 58.000 -0.068 0.000 0.920 491 F CB 1.833 40.805 39.000 -0.046 0.000 1.160 491 F HN 0.166 nan 8.300 nan 0.000 0.440 492 I N 3.210 123.868 120.570 0.145 0.000 2.412 492 I HA 0.388 4.558 4.170 -0.000 0.000 0.296 492 I C -0.377 175.856 176.117 0.194 0.000 0.987 492 I CA -0.814 60.595 61.300 0.181 0.000 1.180 492 I CB 1.851 39.995 38.000 0.241 0.000 1.340 492 I HN 0.579 nan 8.210 nan 0.000 0.455 493 K N 4.458 124.942 120.400 0.140 0.000 2.378 493 K HA 0.811 5.131 4.320 -0.000 0.000 0.252 493 K C -1.391 175.261 176.600 0.086 0.000 0.931 493 K CA -0.500 55.831 56.287 0.075 0.000 0.794 493 K CB 2.333 34.831 32.500 -0.002 0.000 1.181 493 K HN 0.755 nan 8.250 nan 0.000 0.425 494 A N 4.866 127.727 122.820 0.068 0.000 2.355 494 A HA 0.694 5.013 4.320 -0.000 0.000 0.317 494 A C -1.016 176.592 177.584 0.039 0.000 1.094 494 A CA -0.840 51.244 52.037 0.079 0.000 0.764 494 A CB 0.676 19.776 19.000 0.167 0.000 1.230 494 A HN 0.718 nan 8.150 nan 0.000 0.448 495 I N 2.793 123.392 120.570 0.048 0.000 2.468 495 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 495 I C -0.907 175.237 176.117 0.045 0.000 1.038 495 I CA -0.739 60.590 61.300 0.048 0.000 1.083 495 I CB 1.956 39.965 38.000 0.015 0.000 1.223 495 I HN 0.295 nan 8.210 nan 0.000 0.443 496 V N 5.209 125.203 119.914 0.132 0.000 2.364 496 V HA 0.128 4.248 4.120 -0.000 0.000 0.272 496 V C 0.384 176.514 176.094 0.060 0.000 1.036 496 V CA -0.467 61.898 62.300 0.107 0.000 0.880 496 V CB 1.374 33.369 31.823 0.287 0.000 0.991 496 V HN 0.686 nan 8.190 nan 0.000 0.460 497 D N 4.288 124.673 120.400 -0.024 0.000 2.455 497 D HA 0.069 4.709 4.640 -0.000 0.000 0.241 497 D C 0.552 176.841 176.300 -0.019 0.000 1.138 497 D CA -0.028 53.954 54.000 -0.029 0.000 0.877 497 D CB 1.289 42.046 40.800 -0.072 0.000 1.187 497 D HN 0.493 nan 8.370 nan 0.000 0.451 498 L N 3.028 124.257 121.223 0.009 0.000 2.700 498 L HA 0.085 4.424 4.340 -0.000 0.000 0.234 498 L C 0.877 177.745 176.870 -0.002 0.000 1.156 498 L CA -0.192 54.662 54.840 0.024 0.000 0.946 498 L CB -0.011 42.085 42.059 0.061 0.000 1.216 498 L HN 0.265 nan 8.230 nan 0.000 0.493 499 T N 1.035 115.572 114.554 -0.029 0.000 2.871 499 T HA 0.233 4.583 4.350 -0.000 0.000 0.296 499 T C 1.280 175.955 174.700 -0.042 0.000 0.998 499 T CA 1.166 63.246 62.100 -0.033 0.000 1.162 499 T CB 0.889 69.729 68.868 -0.046 0.000 0.947 499 T HN 0.644 nan 8.240 nan 0.000 0.536 500 G N 2.492 111.276 108.800 -0.026 0.000 2.195 500 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 500 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 500 G C 0.061 174.954 174.900 -0.011 0.000 0.984 500 G CA -0.014 45.070 45.100 -0.027 0.000 0.633 500 G HN 0.635 nan 8.290 nan 0.000 0.525 501 L N 0.000 121.226 121.223 0.005 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.856 54.840 0.027 0.000 0.813 501 L CB 0.000 42.098 42.059 0.066 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502