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_F 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 0.005 0.000 1.274 334 A CA 0.000 52.038 52.037 0.002 0.000 0.836 334 A CB 0.000 19.001 19.000 0.002 0.000 0.831 335 M N 0.119 119.722 119.600 0.005 0.000 2.080 335 M HA 0.336 4.816 4.480 -0.000 0.000 0.260 335 M C 2.341 178.646 176.300 0.008 0.000 1.068 335 M CA 3.124 58.428 55.300 0.007 0.000 1.109 335 M CB -2.000 30.604 32.600 0.006 0.000 1.342 335 M HN 1.589 nan 8.290 nan 0.000 0.405 336 A N 0.076 122.901 122.820 0.007 0.000 2.081 336 A HA 0.292 4.612 4.320 -0.000 0.000 0.214 336 A C 1.938 179.527 177.584 0.008 0.000 1.158 336 A CA 1.603 53.645 52.037 0.009 0.000 0.724 336 A CB -1.543 17.461 19.000 0.008 0.000 0.826 336 A HN 0.800 nan 8.150 nan 0.000 0.463 337 D N 0.067 120.470 120.400 0.005 0.000 2.097 337 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 337 D C 1.891 178.194 176.300 0.006 0.000 0.984 337 D CA 1.629 55.630 54.000 0.003 0.000 0.826 337 D CB -0.458 40.342 40.800 -0.000 0.000 0.973 337 D HN 0.355 nan 8.370 nan 0.000 0.460 338 L N 0.563 121.791 121.223 0.009 0.000 2.217 338 L HA 0.155 4.494 4.340 -0.000 0.000 0.211 338 L C 2.684 179.564 176.870 0.016 0.000 1.107 338 L CA 2.462 57.310 54.840 0.012 0.000 0.783 338 L CB -0.677 41.389 42.059 0.011 0.000 0.919 338 L HN 0.381 nan 8.230 nan 0.000 0.442 339 E N -0.709 119.501 120.200 0.016 0.000 2.110 339 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 339 E C 2.111 178.726 176.600 0.024 0.000 0.988 339 E CA 1.707 58.119 56.400 0.021 0.000 0.804 339 E CB -1.184 28.527 29.700 0.019 0.000 0.745 339 E HN 0.731 nan 8.360 nan 0.000 0.458 340 Q N -0.268 119.544 119.800 0.020 0.000 2.167 340 Q HA 0.021 4.360 4.340 -0.000 0.000 0.202 340 Q C 2.577 178.591 176.000 0.024 0.000 0.970 340 Q CA 2.745 58.560 55.803 0.021 0.000 0.855 340 Q CB -1.190 27.554 28.738 0.010 0.000 0.911 340 Q HN 0.850 nan 8.270 nan 0.000 0.438 341 K N 0.027 120.441 120.400 0.023 0.000 2.057 341 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 341 K C 2.413 179.038 176.600 0.041 0.000 1.050 341 K CA 1.374 57.679 56.287 0.029 0.000 0.935 341 K CB -1.040 31.475 32.500 0.024 0.000 0.715 341 K HN 0.449 nan 8.250 nan 0.000 0.439 342 V N 0.598 120.535 119.914 0.038 0.000 2.427 342 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 342 V C 2.489 178.616 176.094 0.054 0.000 1.051 342 V CA 1.457 63.783 62.300 0.044 0.000 1.048 342 V CB -0.304 31.541 31.823 0.037 0.000 0.666 342 V HN 0.469 nan 8.190 nan 0.000 0.456 343 L N 0.898 122.152 121.223 0.051 0.000 2.046 343 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 343 L C 2.787 179.701 176.870 0.072 0.000 1.077 343 L CA 2.633 57.508 54.840 0.060 0.000 0.747 343 L CB -0.997 41.094 42.059 0.053 0.000 0.896 343 L HN 0.488 nan 8.230 nan 0.000 0.432 344 E N -0.928 119.310 120.200 0.063 0.000 2.077 344 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 344 E C 2.020 178.682 176.600 0.103 0.000 0.989 344 E CA 1.864 58.305 56.400 0.069 0.000 0.800 344 E CB -0.800 28.928 29.700 0.046 0.000 0.746 344 E HN 0.617 nan 8.360 nan 0.000 0.452 345 M N -0.335 119.327 119.600 0.103 0.000 2.159 345 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 345 M C 2.476 178.857 176.300 0.135 0.000 1.063 345 M CA 1.890 57.267 55.300 0.128 0.000 1.110 345 M CB -0.133 32.527 32.600 0.100 0.000 1.374 345 M HN 0.471 nan 8.290 nan 0.000 0.411 346 E N 0.724 120.991 120.200 0.110 0.000 2.118 346 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 346 E C 1.796 178.474 176.600 0.130 0.000 0.992 346 E CA 1.478 57.942 56.400 0.106 0.000 0.804 346 E CB 0.070 29.823 29.700 0.087 0.000 0.741 346 E HN 0.509 nan 8.360 nan 0.000 0.458 347 A N 0.670 123.583 122.820 0.154 0.000 2.195 347 A HA 0.074 4.393 4.320 -0.000 0.000 0.210 347 A C 1.106 178.866 177.584 0.293 0.000 1.165 347 A CA 0.384 52.550 52.037 0.215 0.000 0.806 347 A CB -0.080 19.069 19.000 0.247 0.000 0.847 347 A HN 0.305 nan 8.150 nan 0.000 0.482 348 S N 0.772 116.602 115.700 0.216 0.000 2.562 348 S HA 0.414 4.884 4.470 -0.000 0.000 0.281 348 S C 0.222 174.906 174.600 0.141 0.000 1.333 348 S CA 0.353 58.654 58.200 0.169 0.000 1.052 348 S CB 0.451 63.742 63.200 0.152 0.000 0.884 348 S HN 0.780 nan 8.310 nan 0.000 0.506 349 T N -0.487 114.105 114.554 0.063 0.000 2.906 349 T HA 0.606 4.956 4.350 -0.000 0.000 0.295 349 T C -0.995 173.635 174.700 -0.117 0.000 1.075 349 T CA -0.765 61.397 62.100 0.103 0.000 1.005 349 T CB 0.985 69.980 68.868 0.212 0.000 1.136 349 T HN 0.622 nan 8.240 nan 0.000 0.498 350 Y N 0.459 120.897 120.300 0.229 0.000 2.698 350 Y HA 0.287 4.837 4.550 -0.000 0.000 0.261 350 Y C 0.484 176.489 175.900 0.175 0.000 1.104 350 Y CA -0.920 57.301 58.100 0.202 0.000 1.145 350 Y CB 0.509 39.000 38.460 0.053 0.000 1.191 350 Y HN 0.822 nan 8.280 nan 0.000 0.564 351 D N -2.310 118.253 120.400 0.272 0.000 2.582 351 D HA 0.247 4.887 4.640 -0.000 0.000 0.246 351 D C 1.592 178.019 176.300 0.211 0.000 1.334 351 D CA 0.286 54.413 54.000 0.211 0.000 0.805 351 D CB 0.255 41.149 40.800 0.156 0.000 1.087 351 D HN 0.245 nan 8.370 nan 0.000 0.499 352 G N -0.232 108.744 108.800 0.292 0.000 2.184 352 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 352 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 352 G C 0.027 175.065 174.900 0.230 0.000 0.975 352 G CA 0.421 45.725 45.100 0.339 0.000 0.642 352 G HN 0.435 nan 8.290 nan 0.000 0.536 353 V N 0.604 120.590 119.914 0.120 0.000 2.417 353 V HA 0.778 4.898 4.120 -0.000 0.000 0.291 353 V C -0.453 175.596 176.094 -0.076 0.000 1.024 353 V CA -0.725 61.581 62.300 0.010 0.000 0.861 353 V CB 1.606 33.445 31.823 0.027 0.000 0.985 353 V HN 0.365 nan 8.190 nan 0.000 0.436 354 F N 5.559 125.246 119.950 -0.438 0.000 2.569 354 F HA 0.715 5.242 4.527 -0.000 0.000 0.312 354 F C -0.753 174.916 175.800 -0.218 0.000 1.109 354 F CA -0.876 56.815 58.000 -0.515 0.000 0.919 354 F CB 1.620 39.846 39.000 -1.289 0.000 1.211 354 F HN 0.323 nan 8.300 nan 0.000 0.446 355 I N 5.001 125.152 120.570 -0.697 0.000 2.410 355 I HA 0.168 4.337 4.170 -0.000 0.000 0.286 355 I C -1.687 174.124 176.117 -0.509 0.000 1.009 355 I CA -0.640 60.441 61.300 -0.364 0.000 1.111 355 I CB 1.425 39.340 38.000 -0.142 0.000 1.262 355 I HN 0.586 nan 8.210 nan 0.000 0.443 356 W N 8.642 129.709 121.300 -0.388 0.000 2.294 356 W HA 0.379 5.039 4.660 -0.000 0.000 0.314 356 W C -0.431 176.006 176.519 -0.137 0.000 1.044 356 W CA -1.475 55.731 57.345 -0.232 0.000 1.284 356 W CB 0.930 30.438 29.460 0.079 0.000 1.231 356 W HN 0.321 nan 8.180 nan 0.000 0.419 357 K N 7.097 127.476 120.400 -0.034 0.000 2.248 357 K HA 0.397 4.717 4.320 -0.000 0.000 0.281 357 K C -0.711 175.642 176.600 -0.412 0.000 1.054 357 K CA -0.357 55.658 56.287 -0.454 0.000 0.903 357 K CB 0.406 32.639 32.500 -0.445 0.000 1.077 357 K HN 0.543 nan 8.250 nan 0.000 0.474 358 I N 3.867 124.105 120.570 -0.553 0.000 2.337 358 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 358 I C -0.150 175.826 176.117 -0.234 0.000 1.041 358 I CA -0.434 60.623 61.300 -0.405 0.000 1.199 358 I CB 1.592 39.292 38.000 -0.501 0.000 1.370 358 I HN 0.559 nan 8.210 nan 0.000 0.470 359 S N 3.752 119.364 115.700 -0.146 0.000 2.669 359 S HA 0.187 4.656 4.470 -0.000 0.000 0.270 359 S C 0.171 174.764 174.600 -0.012 0.000 1.225 359 S CA -0.393 57.760 58.200 -0.078 0.000 0.991 359 S CB 0.625 63.790 63.200 -0.058 0.000 0.987 359 S HN 0.711 nan 8.310 nan 0.000 0.552 360 D N -0.017 120.392 120.400 0.015 0.000 2.723 360 D HA -0.177 4.463 4.640 -0.000 0.000 0.236 360 D C 0.196 176.514 176.300 0.030 0.000 1.138 360 D CA 0.373 54.385 54.000 0.021 0.000 0.676 360 D CB -1.389 39.410 40.800 -0.002 0.000 1.069 360 D HN 0.478 nan 8.370 nan 0.000 0.430 361 F N 0.180 120.085 119.950 -0.074 0.000 2.065 361 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 361 F C 0.194 175.966 175.800 -0.047 0.000 1.112 361 F CA 2.414 60.368 58.000 -0.076 0.000 1.212 361 F CB -1.452 37.504 39.000 -0.075 0.000 0.975 361 F HN 0.221 nan 8.300 nan 0.000 0.476 362 P HA -0.260 nan 4.420 nan 0.000 0.215 362 P C 1.905 179.078 177.300 -0.212 0.000 1.157 362 P CA 2.765 65.757 63.100 -0.178 0.000 0.874 362 P CB -0.534 31.163 31.700 -0.005 0.000 0.790 363 R N -0.346 120.075 120.500 -0.131 0.000 2.070 363 R HA -0.168 4.171 4.340 -0.000 0.000 0.233 363 R C 2.502 178.716 176.300 -0.143 0.000 1.137 363 R CA 2.292 58.328 56.100 -0.107 0.000 0.945 363 R CB -0.594 29.670 30.300 -0.060 0.000 0.845 363 R HN 0.238 nan 8.270 nan 0.000 0.430 364 K N -0.169 120.127 120.400 -0.173 0.000 2.147 364 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 364 K C 2.337 178.794 176.600 -0.238 0.000 1.049 364 K CA 0.868 57.053 56.287 -0.171 0.000 0.936 364 K CB -0.158 32.254 32.500 -0.148 0.000 0.722 364 K HN 0.084 nan 8.250 nan 0.000 0.446 365 R N 1.385 121.636 120.500 -0.414 0.000 2.073 365 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 365 R C 2.284 178.447 176.300 -0.229 0.000 1.134 365 R CA 1.751 57.581 56.100 -0.450 0.000 0.952 365 R CB -0.182 29.641 30.300 -0.794 0.000 0.850 365 R HN 0.173 nan 8.270 nan 0.000 0.433 366 Q N 1.047 120.733 119.800 -0.189 0.000 2.119 366 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 366 Q C 1.545 177.497 176.000 -0.080 0.000 0.972 366 Q CA 1.836 57.573 55.803 -0.109 0.000 0.847 366 Q CB -0.028 28.657 28.738 -0.087 0.000 0.903 366 Q HN 0.426 nan 8.270 nan 0.000 0.433 367 E N -0.565 119.583 120.200 -0.086 0.000 2.204 367 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 367 E C 1.711 178.280 176.600 -0.052 0.000 0.990 367 E CA 0.833 57.197 56.400 -0.061 0.000 0.821 367 E CB -0.119 29.544 29.700 -0.060 0.000 0.750 367 E HN 0.494 nan 8.360 nan 0.000 0.477 368 A N 0.814 123.595 122.820 -0.064 0.000 1.898 368 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 368 A C 2.471 180.048 177.584 -0.011 0.000 1.183 368 A CA 0.596 52.612 52.037 -0.035 0.000 0.622 368 A CB -0.447 18.532 19.000 -0.036 0.000 0.824 368 A HN 0.092 nan 8.150 nan 0.000 0.444 369 V N 0.139 120.037 119.914 -0.026 0.000 2.332 369 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 369 V C 2.941 179.031 176.094 -0.006 0.000 1.055 369 V CA 1.961 64.255 62.300 -0.011 0.000 1.038 369 V CB -1.073 30.736 31.823 -0.024 0.000 0.651 369 V HN 0.582 nan 8.190 nan 0.000 0.450 370 A N -0.784 122.027 122.820 -0.016 0.000 2.168 370 A HA 0.268 4.588 4.320 -0.000 0.000 0.215 370 A C 2.104 179.685 177.584 -0.005 0.000 1.152 370 A CA 1.301 53.332 52.037 -0.011 0.000 0.716 370 A CB -0.637 18.352 19.000 -0.017 0.000 0.794 370 A HN 1.266 nan 8.150 nan 0.000 0.465 371 G N -1.129 107.670 108.800 -0.002 0.000 2.179 371 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.260 371 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.260 371 G C 1.032 175.930 174.900 -0.003 0.000 0.977 371 G CA 0.825 45.929 45.100 0.005 0.000 0.641 371 G HN 0.559 nan 8.290 nan 0.000 0.533 372 R N -0.348 120.145 120.500 -0.012 0.000 2.073 372 R HA 0.305 4.645 4.340 -0.000 0.000 0.229 372 R C 1.119 177.406 176.300 -0.022 0.000 1.120 372 R CA 1.403 57.494 56.100 -0.015 0.000 0.967 372 R CB 0.096 30.386 30.300 -0.017 0.000 0.862 372 R HN 0.499 nan 8.270 nan 0.000 0.436 373 I N 0.724 121.274 120.570 -0.032 0.000 2.641 373 I HA 0.189 4.358 4.170 -0.000 0.000 0.275 373 I C -2.130 173.945 176.117 -0.071 0.000 1.129 373 I CA -1.826 59.444 61.300 -0.049 0.000 1.094 373 I CB 2.256 40.229 38.000 -0.046 0.000 1.232 373 I HN -0.133 nan 8.210 nan 0.000 0.503 374 P HA -0.064 nan 4.420 nan 0.000 0.216 374 P C 0.338 177.475 177.300 -0.273 0.000 1.153 374 P CA 0.895 63.949 63.100 -0.077 0.000 0.848 374 P CB 0.428 32.120 31.700 -0.013 0.000 0.787 375 A N -1.338 121.224 122.820 -0.430 0.000 2.527 375 A HA 0.743 5.062 4.320 -0.000 0.000 0.293 375 A C -1.214 176.150 177.584 -0.367 0.000 1.117 375 A CA -0.627 51.022 52.037 -0.647 0.000 0.723 375 A CB 1.092 19.322 19.000 -1.284 0.000 1.313 375 A HN -0.097 nan 8.150 nan 0.000 0.411 376 I N 0.185 120.591 120.570 -0.274 0.000 2.619 376 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 376 I C -1.321 174.797 176.117 0.000 0.000 1.100 376 I CA -0.230 61.048 61.300 -0.037 0.000 1.043 376 I CB 2.070 40.166 38.000 0.161 0.000 1.239 376 I HN 0.584 nan 8.210 nan 0.000 0.420 377 F N 2.685 122.694 119.950 0.097 0.000 2.399 377 F HA 0.465 4.992 4.527 -0.000 0.000 0.328 377 F C 0.966 176.645 175.800 -0.201 0.000 1.084 377 F CA -0.269 57.698 58.000 -0.056 0.000 1.053 377 F CB 1.874 40.800 39.000 -0.124 0.000 1.209 377 F HN 0.489 nan 8.300 nan 0.000 0.502 378 S N 1.672 117.069 115.700 -0.506 0.000 2.730 378 S HA 0.687 5.157 4.470 -0.000 0.000 0.284 378 S C -2.761 171.566 174.600 -0.456 0.000 1.153 378 S CA -1.468 56.099 58.200 -1.054 0.000 0.995 378 S CB 1.432 63.501 63.200 -1.886 0.000 1.058 378 S HN 0.239 nan 8.310 nan 0.000 0.552 379 P HA 0.401 nan 4.420 nan 0.000 0.273 379 P C -0.960 176.107 177.300 -0.387 0.000 1.250 379 P CA -0.406 62.588 63.100 -0.176 0.000 0.793 379 P CB 0.220 31.958 31.700 0.062 0.000 1.011 380 A N 1.059 123.676 122.820 -0.338 0.000 2.316 380 A HA 0.686 5.006 4.320 -0.000 0.000 0.284 380 A C -0.477 176.803 177.584 -0.506 0.000 1.115 380 A CA -0.144 51.581 52.037 -0.520 0.000 0.812 380 A CB -0.426 18.273 19.000 -0.501 0.000 1.064 380 A HN 0.550 nan 8.150 nan 0.000 0.489 381 F N -0.838 118.599 119.950 -0.854 0.000 2.664 381 F HA 0.868 5.395 4.527 -0.000 0.000 0.317 381 F C -1.519 173.825 175.800 -0.760 0.000 1.108 381 F CA -1.384 56.221 58.000 -0.659 0.000 0.957 381 F CB 1.108 39.807 39.000 -0.501 0.000 1.365 381 F HN 0.468 nan 8.300 nan 0.000 0.475 382 Y N -0.916 119.302 120.300 -0.137 0.000 2.605 382 Y HA 0.445 4.994 4.550 -0.000 0.000 0.343 382 Y C 1.236 177.233 175.900 0.160 0.000 1.036 382 Y CA -0.634 57.426 58.100 -0.068 0.000 1.065 382 Y CB 1.899 40.313 38.460 -0.076 0.000 1.288 382 Y HN 0.771 nan 8.280 nan 0.000 0.481 383 T N -3.031 111.753 114.554 0.382 0.000 3.023 383 T HA 0.205 4.555 4.350 -0.000 0.000 0.266 383 T C 0.388 175.267 174.700 0.298 0.000 1.093 383 T CA 0.895 63.209 62.100 0.357 0.000 1.129 383 T CB -0.246 68.868 68.868 0.409 0.000 0.899 383 T HN 0.633 nan 8.240 nan 0.000 0.491 384 S N -0.988 114.899 115.700 0.311 0.000 2.636 384 S HA 0.583 5.053 4.470 -0.000 0.000 0.268 384 S C 0.267 175.007 174.600 0.233 0.000 1.159 384 S CA -0.961 57.384 58.200 0.242 0.000 0.815 384 S CB 1.879 65.175 63.200 0.161 0.000 1.130 384 S HN 0.003 nan 8.310 nan 0.000 0.471 385 R N 0.051 120.559 120.500 0.014 0.000 2.133 385 R HA -0.010 4.330 4.340 -0.000 0.000 0.247 385 R C 0.246 176.177 176.300 -0.616 0.000 1.151 385 R CA 2.046 57.880 56.100 -0.444 0.000 0.971 385 R CB -0.721 29.195 30.300 -0.640 0.000 0.866 385 R HN 0.772 nan 8.270 nan 0.000 0.447 386 Y N -1.526 118.776 120.300 0.003 0.000 2.698 386 Y HA 0.444 4.994 4.550 -0.000 0.000 0.261 386 Y C 0.834 176.744 175.900 0.017 0.000 1.104 386 Y CA -0.308 57.788 58.100 -0.008 0.000 1.145 386 Y CB 0.750 39.190 38.460 -0.034 0.000 1.191 386 Y HN 0.088 nan 8.280 nan 0.000 0.564 387 G N -0.873 108.029 108.800 0.169 0.000 2.641 387 G HA2 0.253 4.213 3.960 -0.000 0.000 0.239 387 G HA3 0.253 4.213 3.960 -0.000 0.000 0.239 387 G C -1.004 173.986 174.900 0.151 0.000 1.402 387 G CA -0.596 44.560 45.100 0.093 0.000 1.046 387 G HN 0.140 nan 8.290 nan 0.000 0.565 388 Y N -0.070 120.364 120.300 0.223 0.000 2.480 388 Y HA 0.263 4.813 4.550 -0.000 0.000 0.338 388 Y C 0.988 176.940 175.900 0.086 0.000 1.220 388 Y CA 0.372 58.591 58.100 0.198 0.000 1.430 388 Y CB 0.724 39.331 38.460 0.245 0.000 1.311 388 Y HN 0.222 nan 8.280 nan 0.000 0.575 389 K N 3.974 124.438 120.400 0.106 0.000 2.185 389 K HA 0.622 4.942 4.320 -0.000 0.000 0.269 389 K C -1.246 175.036 176.600 -0.530 0.000 0.987 389 K CA -0.353 55.699 56.287 -0.393 0.000 0.865 389 K CB 0.557 32.921 32.500 -0.226 0.000 1.090 389 K HN 0.759 nan 8.250 nan 0.000 0.450 390 M N 2.753 121.800 119.600 -0.921 0.000 2.664 390 M HA 0.486 4.966 4.480 -0.000 0.000 0.279 390 M C -0.965 174.656 176.300 -1.133 0.000 1.275 390 M CA -0.936 53.726 55.300 -1.063 0.000 0.829 390 M CB 2.056 33.920 32.600 -1.226 0.000 1.727 390 M HN 0.901 nan 8.290 nan 0.000 0.459 391 C N -0.690 118.087 119.300 -0.871 0.000 3.314 391 C HA 0.862 5.322 4.460 -0.000 0.000 0.344 391 C C -1.705 173.102 174.990 -0.304 0.000 1.461 391 C CA -1.094 57.596 59.018 -0.547 0.000 1.249 391 C CB 0.792 28.263 27.740 -0.447 0.000 1.632 391 C HN 0.948 nan 8.230 nan 0.000 0.452 392 L N 0.969 122.082 121.223 -0.182 0.000 2.319 392 L HA 0.776 5.115 4.340 -0.000 0.000 0.267 392 L C -0.120 176.765 176.870 0.024 0.000 1.011 392 L CA -0.637 54.205 54.840 0.002 0.000 0.818 392 L CB 1.604 43.736 42.059 0.120 0.000 1.316 392 L HN 0.854 nan 8.230 nan 0.000 0.432 393 R N 1.704 122.309 120.500 0.175 0.000 2.538 393 R HA 0.634 4.974 4.340 -0.000 0.000 0.292 393 R C -1.773 174.719 176.300 0.319 0.000 1.008 393 R CA -0.465 55.677 56.100 0.071 0.000 0.896 393 R CB 2.180 32.373 30.300 -0.178 0.000 1.187 393 R HN 0.661 nan 8.270 nan 0.000 0.440 394 I N 3.307 124.051 120.570 0.290 0.000 2.646 394 I HA 0.422 4.592 4.170 -0.000 0.000 0.299 394 I C -1.538 174.681 176.117 0.170 0.000 1.036 394 I CA -1.036 60.453 61.300 0.315 0.000 1.074 394 I CB 1.684 39.832 38.000 0.247 0.000 1.258 394 I HN 0.675 nan 8.210 nan 0.000 0.430 395 Y N 6.895 127.286 120.300 0.151 0.000 2.464 395 Y HA 0.339 4.889 4.550 -0.000 0.000 0.326 395 Y C 0.720 176.672 175.900 0.088 0.000 0.969 395 Y CA -0.643 57.522 58.100 0.109 0.000 1.270 395 Y CB 1.356 39.910 38.460 0.156 0.000 1.103 395 Y HN 0.465 nan 8.280 nan 0.000 0.491 396 L N 1.648 122.959 121.223 0.147 0.000 2.450 396 L HA -0.150 4.190 4.340 -0.000 0.000 0.224 396 L C 1.126 178.057 176.870 0.102 0.000 1.149 396 L CA 1.232 56.133 54.840 0.101 0.000 0.816 396 L CB -0.059 41.983 42.059 -0.028 0.000 0.932 396 L HN 0.569 nan 8.230 nan 0.000 0.449 397 N N -0.006 118.774 118.700 0.133 0.000 2.299 397 N HA 0.251 4.991 4.740 -0.000 0.000 0.246 397 N C 0.033 175.629 175.510 0.144 0.000 1.254 397 N CA 0.575 53.691 53.050 0.110 0.000 0.879 397 N CB 0.813 39.340 38.487 0.066 0.000 1.214 397 N HN 0.199 nan 8.380 nan 0.000 0.510 398 G N 0.782 109.699 108.800 0.196 0.000 2.712 398 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 398 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 398 G C -1.287 173.633 174.900 0.032 0.000 1.321 398 G CA -0.333 44.852 45.100 0.142 0.000 0.813 398 G HN 0.464 nan 8.290 nan 0.000 0.599 399 D N -0.231 120.096 120.400 -0.121 0.000 2.819 399 D HA 0.731 5.371 4.640 -0.000 0.000 0.232 399 D C 1.118 177.342 176.300 -0.127 0.000 1.160 399 D CA 1.470 55.275 54.000 -0.325 0.000 0.858 399 D CB 1.340 41.587 40.800 -0.921 0.000 1.610 399 D HN 1.966 nan 8.370 nan 0.000 0.481 400 G N 1.882 110.614 108.800 -0.112 0.000 2.660 400 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.321 400 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.321 400 G C 1.278 176.158 174.900 -0.034 0.000 1.246 400 G CA 1.452 46.518 45.100 -0.057 0.000 1.000 400 G HN 1.129 nan 8.290 nan 0.000 0.550 401 T N -1.084 113.450 114.554 -0.033 0.000 3.025 401 T HA 0.292 4.642 4.350 -0.000 0.000 0.270 401 T C 2.005 176.669 174.700 -0.061 0.000 1.126 401 T CA 1.689 63.764 62.100 -0.042 0.000 1.105 401 T CB -0.131 68.705 68.868 -0.053 0.000 0.884 401 T HN 1.741 nan 8.240 nan 0.000 0.522 402 G N 0.212 108.979 108.800 -0.055 0.000 3.192 402 G HA2 0.423 4.383 3.960 -0.000 0.000 0.239 402 G HA3 0.423 4.383 3.960 -0.000 0.000 0.239 402 G C 0.705 175.650 174.900 0.076 0.000 1.084 402 G CA -0.290 44.795 45.100 -0.026 0.000 0.784 402 G HN 0.852 nan 8.290 nan 0.000 0.540 403 R N 0.654 121.175 120.500 0.035 0.000 2.504 403 R HA 0.429 4.769 4.340 -0.000 0.000 0.291 403 R C 1.636 177.977 176.300 0.069 0.000 0.974 403 R CA 0.751 56.880 56.100 0.047 0.000 1.077 403 R CB -1.153 29.159 30.300 0.021 0.000 0.926 403 R HN 1.565 nan 8.270 nan 0.000 0.407 404 G N 0.831 109.677 108.800 0.077 0.000 2.212 404 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.266 404 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.266 404 G C 1.099 176.040 174.900 0.069 0.000 0.978 404 G CA 1.704 46.843 45.100 0.064 0.000 0.632 404 G HN 2.002 nan 8.290 nan 0.000 0.537 405 T N -4.613 110.010 114.554 0.114 0.000 2.966 405 T HA 0.388 4.738 4.350 -0.000 0.000 0.254 405 T C 0.604 175.315 174.700 0.019 0.000 0.961 405 T CA 0.743 62.903 62.100 0.099 0.000 0.915 405 T CB 0.543 69.533 68.868 0.202 0.000 1.186 405 T HN 0.611 nan 8.240 nan 0.000 0.505 406 H N -0.199 118.891 119.070 0.033 0.000 2.946 406 H HA 0.557 5.113 4.556 -0.000 0.000 0.365 406 H C -1.416 173.955 175.328 0.072 0.000 1.197 406 H CA -1.055 55.017 56.048 0.039 0.000 1.131 406 H CB 2.752 32.531 29.762 0.027 0.000 1.849 406 H HN 0.095 nan 8.280 nan 0.000 0.555 407 L N 1.419 122.775 121.223 0.221 0.000 2.290 407 L HA 0.277 4.617 4.340 -0.000 0.000 0.284 407 L C -0.514 176.489 176.870 0.222 0.000 1.078 407 L CA -0.071 54.895 54.840 0.211 0.000 0.815 407 L CB 0.639 42.818 42.059 0.200 0.000 1.162 407 L HN 0.389 nan 8.230 nan 0.000 0.435 408 S N 6.466 122.275 115.700 0.183 0.000 2.437 408 S HA 0.546 5.016 4.470 -0.000 0.000 0.305 408 S C -0.658 173.901 174.600 -0.069 0.000 1.109 408 S CA -0.530 57.673 58.200 0.005 0.000 1.099 408 S CB 1.332 64.538 63.200 0.011 0.000 1.004 408 S HN 0.621 nan 8.310 nan 0.000 0.475 409 L N 4.368 125.357 121.223 -0.389 0.000 2.356 409 L HA 0.670 5.010 4.340 -0.000 0.000 0.277 409 L C -1.842 174.717 176.870 -0.519 0.000 0.996 409 L CA -0.670 53.976 54.840 -0.324 0.000 0.822 409 L CB 0.719 42.470 42.059 -0.514 0.000 1.256 409 L HN 0.579 nan 8.230 nan 0.000 0.413 410 F N 3.533 123.566 119.950 0.139 0.000 2.579 410 F HA 0.449 4.976 4.527 -0.000 0.000 0.324 410 F C -0.398 175.545 175.800 0.239 0.000 1.058 410 F CA -0.645 57.456 58.000 0.167 0.000 0.944 410 F CB 1.763 40.835 39.000 0.120 0.000 1.245 410 F HN 0.243 nan 8.300 nan 0.000 0.477 411 F N 1.846 121.989 119.950 0.322 0.000 2.422 411 F HA 0.781 5.307 4.527 -0.000 0.000 0.333 411 F C -1.052 174.789 175.800 0.068 0.000 1.095 411 F CA -1.000 57.135 58.000 0.225 0.000 1.038 411 F CB 1.164 40.408 39.000 0.407 0.000 1.156 411 F HN 0.131 nan 8.300 nan 0.000 0.483 412 V N 6.022 125.469 119.914 -0.778 0.000 2.577 412 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 412 V C -0.878 174.638 176.094 -0.962 0.000 1.042 412 V CA -0.973 60.929 62.300 -0.663 0.000 0.872 412 V CB 1.592 33.221 31.823 -0.324 0.000 0.998 412 V HN 0.595 nan 8.190 nan 0.000 0.423 413 V N 6.268 125.769 119.914 -0.689 0.000 2.406 413 V HA 0.455 4.575 4.120 -0.000 0.000 0.272 413 V C 0.189 176.075 176.094 -0.346 0.000 1.043 413 V CA -0.094 61.889 62.300 -0.528 0.000 0.915 413 V CB 1.189 32.835 31.823 -0.294 0.000 0.988 413 V HN 0.821 nan 8.190 nan 0.000 0.466 414 M N 3.823 123.232 119.600 -0.318 0.000 2.598 414 M HA 0.478 4.958 4.480 -0.000 0.000 0.317 414 M C 0.030 176.257 176.300 -0.123 0.000 1.201 414 M CA -0.691 54.458 55.300 -0.252 0.000 0.971 414 M CB 1.506 33.913 32.600 -0.320 0.000 1.657 414 M HN 0.412 nan 8.290 nan 0.000 0.470 415 K N 1.303 121.633 120.400 -0.116 0.000 2.402 415 K HA 0.263 4.583 4.320 -0.000 0.000 0.285 415 K C -0.236 176.367 176.600 0.005 0.000 1.054 415 K CA -0.073 56.181 56.287 -0.056 0.000 1.001 415 K CB 0.180 32.632 32.500 -0.080 0.000 0.946 415 K HN 0.841 nan 8.250 nan 0.000 0.473 416 G N 3.980 112.839 108.800 0.099 0.000 2.437 416 G HA2 0.254 4.213 3.960 -0.000 0.000 0.319 416 G HA3 0.254 4.213 3.960 -0.000 0.000 0.319 416 G C -1.579 173.408 174.900 0.146 0.000 1.158 416 G CA -1.368 43.827 45.100 0.158 0.000 0.899 416 G HN 0.537 nan 8.290 nan 0.000 0.502 417 P HA -0.075 nan 4.420 nan 0.000 0.222 417 P C 0.430 177.801 177.300 0.118 0.000 1.147 417 P CA 0.828 63.997 63.100 0.115 0.000 0.790 417 P CB 0.458 32.226 31.700 0.114 0.000 0.780 418 N N -0.190 118.599 118.700 0.149 0.000 2.275 418 N HA 0.019 4.759 4.740 -0.000 0.000 0.236 418 N C 0.506 176.104 175.510 0.146 0.000 1.154 418 N CA -0.129 52.998 53.050 0.129 0.000 0.866 418 N CB 0.101 38.676 38.487 0.146 0.000 1.093 418 N HN -0.002 nan 8.380 nan 0.000 0.515 419 D N 1.721 122.249 120.400 0.213 0.000 2.190 419 D HA -0.118 4.521 4.640 -0.000 0.000 0.200 419 D C 1.838 178.367 176.300 0.382 0.000 0.992 419 D CA 0.737 54.970 54.000 0.388 0.000 0.854 419 D CB 0.064 41.071 40.800 0.344 0.000 0.936 419 D HN 0.292 nan 8.370 nan 0.000 0.462 420 A N 0.130 123.071 122.820 0.200 0.000 2.019 420 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 420 A C 2.108 179.775 177.584 0.139 0.000 1.164 420 A CA 0.755 52.886 52.037 0.156 0.000 0.644 420 A CB -0.458 18.590 19.000 0.081 0.000 0.805 420 A HN 0.272 nan 8.150 nan 0.000 0.449 421 L N -0.854 120.428 121.223 0.098 0.000 2.592 421 L HA 0.179 4.519 4.340 -0.000 0.000 0.227 421 L C -0.359 176.505 176.870 -0.010 0.000 1.127 421 L CA -0.407 54.453 54.840 0.034 0.000 0.884 421 L CB -0.157 41.899 42.059 -0.005 0.000 1.065 421 L HN 0.178 nan 8.230 nan 0.000 0.457 422 L N 0.003 121.222 121.223 -0.006 0.000 2.358 422 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 422 L C 0.761 177.480 176.870 -0.252 0.000 1.032 422 L CA -0.153 54.536 54.840 -0.251 0.000 0.805 422 L CB 0.674 42.354 42.059 -0.631 0.000 1.253 422 L HN -0.029 nan 8.230 nan 0.000 0.452 423 R N 0.356 120.659 120.500 -0.328 0.000 2.357 423 R HA 0.577 4.917 4.340 -0.000 0.000 0.296 423 R C -1.447 174.621 176.300 -0.387 0.000 1.052 423 R CA -0.354 55.633 56.100 -0.187 0.000 0.988 423 R CB -0.025 30.230 30.300 -0.075 0.000 1.025 423 R HN 0.629 nan 8.270 nan 0.000 0.469 424 W N 1.914 123.324 121.300 0.184 0.000 2.950 424 W HA 0.586 5.246 4.660 -0.000 0.000 0.340 424 W C -1.591 175.011 176.519 0.138 0.000 1.139 424 W CA -1.762 55.705 57.345 0.202 0.000 1.188 424 W CB 1.528 31.102 29.460 0.190 0.000 1.426 424 W HN 0.672 nan 8.180 nan 0.000 0.531 425 P HA 0.167 nan 4.420 nan 0.000 0.274 425 P C -0.904 176.605 177.300 0.347 0.000 1.246 425 P CA -0.354 63.050 63.100 0.506 0.000 0.795 425 P CB 0.839 32.765 31.700 0.377 0.000 1.006 426 F N 2.053 122.183 119.950 0.299 0.000 2.602 426 F HA 0.043 4.570 4.527 -0.000 0.000 0.385 426 F C 0.827 176.588 175.800 -0.063 0.000 1.063 426 F CA 0.439 58.398 58.000 -0.068 0.000 1.233 426 F CB 0.089 39.156 39.000 0.112 0.000 1.067 426 F HN 0.308 nan 8.300 nan 0.000 0.564 427 N N 3.664 121.977 118.700 -0.645 0.000 2.536 427 N HA 0.085 4.825 4.740 -0.000 0.000 0.286 427 N C -1.413 173.769 175.510 -0.548 0.000 1.577 427 N CA -0.292 52.492 53.050 -0.442 0.000 0.883 427 N CB 0.139 38.490 38.487 -0.227 0.000 1.390 427 N HN 0.490 nan 8.380 nan 0.000 0.491 428 Q N 0.474 119.717 119.800 -0.928 0.000 2.230 428 Q HA 0.199 4.539 4.340 -0.000 0.000 0.253 428 Q C -0.251 175.548 176.000 -0.336 0.000 0.919 428 Q CA -0.345 55.106 55.803 -0.588 0.000 0.908 428 Q CB 1.843 30.189 28.738 -0.653 0.000 1.245 428 Q HN 0.230 nan 8.270 nan 0.000 0.437 429 K N 1.068 121.321 120.400 -0.245 0.000 2.382 429 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 429 K C -0.911 175.495 176.600 -0.324 0.000 1.009 429 K CA -0.147 55.992 56.287 -0.247 0.000 0.970 429 K CB 0.560 32.956 32.500 -0.173 0.000 0.934 429 K HN 0.316 nan 8.250 nan 0.000 0.479 430 V N 3.446 123.008 119.914 -0.587 0.000 2.487 430 V HA 0.253 4.373 4.120 -0.000 0.000 0.298 430 V C -0.556 175.182 176.094 -0.593 0.000 1.028 430 V CA -0.791 61.092 62.300 -0.695 0.000 0.860 430 V CB 1.980 33.071 31.823 -1.219 0.000 0.991 430 V HN 0.866 nan 8.190 nan 0.000 0.427 431 T N 6.499 120.883 114.554 -0.284 0.000 2.797 431 T HA 0.711 5.061 4.350 -0.000 0.000 0.279 431 T C -0.515 174.156 174.700 -0.048 0.000 0.991 431 T CA -0.311 61.708 62.100 -0.135 0.000 0.979 431 T CB 0.963 69.798 68.868 -0.054 0.000 0.943 431 T HN 0.353 nan 8.240 nan 0.000 0.444 432 L N 3.916 125.156 121.223 0.029 0.000 2.362 432 L HA 0.725 5.065 4.340 -0.000 0.000 0.271 432 L C -0.464 176.564 176.870 0.264 0.000 1.002 432 L CA -0.836 54.036 54.840 0.055 0.000 0.818 432 L CB 1.778 43.759 42.059 -0.130 0.000 1.298 432 L HN 0.467 nan 8.230 nan 0.000 0.420 433 M N 3.882 123.641 119.600 0.265 0.000 2.484 433 M HA 0.456 4.936 4.480 -0.000 0.000 0.289 433 M C -1.547 174.974 176.300 0.368 0.000 1.206 433 M CA -0.638 54.891 55.300 0.382 0.000 0.892 433 M CB 3.112 35.799 32.600 0.145 0.000 1.712 433 M HN 0.292 nan 8.290 nan 0.000 0.462 434 L N 3.351 124.793 121.223 0.364 0.000 2.298 434 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 434 L C -1.520 175.501 176.870 0.253 0.000 1.013 434 L CA -0.272 54.721 54.840 0.255 0.000 0.824 434 L CB 1.011 43.129 42.059 0.099 0.000 1.221 434 L HN 0.651 nan 8.230 nan 0.000 0.418 435 L N 3.966 125.320 121.223 0.219 0.000 2.319 435 L HA 0.289 4.628 4.340 -0.000 0.000 0.280 435 L C -0.011 177.109 176.870 0.416 0.000 1.099 435 L CA -0.466 54.493 54.840 0.199 0.000 0.828 435 L CB 0.809 42.834 42.059 -0.057 0.000 1.150 435 L HN 0.621 nan 8.230 nan 0.000 0.442 436 D N 2.491 123.224 120.400 0.556 0.000 2.351 436 D HA 0.022 4.662 4.640 -0.000 0.000 0.251 436 D C 0.255 176.569 176.300 0.023 0.000 1.137 436 D CA 0.060 54.078 54.000 0.029 0.000 0.879 436 D CB 0.949 41.631 40.800 -0.197 0.000 1.181 436 D HN 0.440 nan 8.370 nan 0.000 0.448 437 Q N 2.616 122.373 119.800 -0.072 0.000 2.239 437 Q HA 0.171 4.511 4.340 -0.000 0.000 0.219 437 Q C -0.014 175.935 176.000 -0.085 0.000 0.901 437 Q CA 0.118 55.886 55.803 -0.058 0.000 0.949 437 Q CB -0.001 28.726 28.738 -0.017 0.000 1.038 437 Q HN 0.541 nan 8.270 nan 0.000 0.458 438 N N -0.182 118.452 118.700 -0.110 0.000 2.116 438 N HA 0.104 4.844 4.740 -0.000 0.000 0.230 438 N C -0.472 174.967 175.510 -0.119 0.000 1.326 438 N CA -0.161 52.822 53.050 -0.113 0.000 0.867 438 N CB 0.566 38.971 38.487 -0.137 0.000 1.174 438 N HN 0.208 nan 8.380 nan 0.000 0.506 439 N N -0.096 118.537 118.700 -0.112 0.000 2.650 439 N HA -0.335 4.405 4.740 -0.000 0.000 0.249 439 N C 1.457 176.804 175.510 -0.271 0.000 1.155 439 N CA 0.648 53.598 53.050 -0.168 0.000 0.747 439 N CB -0.446 37.996 38.487 -0.074 0.000 1.132 439 N HN 0.438 nan 8.380 nan 0.000 0.564 440 R N 0.365 120.719 120.500 -0.243 0.000 2.078 440 R HA 0.184 4.523 4.340 -0.000 0.000 0.224 440 R C 1.185 177.337 176.300 -0.248 0.000 1.149 440 R CA 2.212 58.188 56.100 -0.206 0.000 0.916 440 R CB -1.074 29.123 30.300 -0.173 0.000 0.821 440 R HN 0.537 nan 8.270 nan 0.000 0.434 441 E N 1.466 121.516 120.200 -0.250 0.000 2.302 441 E HA 0.518 4.868 4.350 -0.000 0.000 0.263 441 E C -1.298 175.273 176.600 -0.048 0.000 0.897 441 E CA -0.748 55.549 56.400 -0.172 0.000 0.809 441 E CB 0.381 30.048 29.700 -0.055 0.000 1.270 441 E HN 0.627 nan 8.360 nan 0.000 0.410 442 H N 0.268 119.397 119.070 0.098 0.000 2.551 442 H HA 0.445 5.001 4.556 -0.000 0.000 0.358 442 H C 0.365 175.761 175.328 0.113 0.000 1.151 442 H CA -0.744 55.403 56.048 0.164 0.000 1.374 442 H CB 1.643 31.470 29.762 0.108 0.000 1.473 442 H HN 0.371 nan 8.280 nan 0.000 0.574 443 V N 4.208 124.237 119.914 0.191 0.000 2.498 443 V HA 0.206 4.326 4.120 -0.000 0.000 0.279 443 V C 0.621 176.708 176.094 -0.011 0.000 1.048 443 V CA -0.145 62.103 62.300 -0.088 0.000 0.967 443 V CB 0.778 32.345 31.823 -0.428 0.000 0.988 443 V HN 0.564 nan 8.190 nan 0.000 0.473 444 I N 3.673 124.233 120.570 -0.018 0.000 2.802 444 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 444 I C -1.780 174.410 176.117 0.121 0.000 1.176 444 I CA -0.250 61.123 61.300 0.122 0.000 1.025 444 I CB 2.443 40.518 38.000 0.125 0.000 1.243 444 I HN 0.690 nan 8.210 nan 0.000 0.424 445 D N 4.641 125.196 120.400 0.257 0.000 2.599 445 D HA 0.853 5.493 4.640 -0.000 0.000 0.252 445 D C -1.760 174.645 176.300 0.175 0.000 1.232 445 D CA -0.134 54.001 54.000 0.226 0.000 0.819 445 D CB 2.593 43.596 40.800 0.339 0.000 1.401 445 D HN 0.834 nan 8.370 nan 0.000 0.429 446 A N 0.561 123.455 122.820 0.124 0.000 2.606 446 A HA 0.832 5.152 4.320 -0.000 0.000 0.293 446 A C -1.720 175.916 177.584 0.087 0.000 1.082 446 A CA -0.709 51.328 52.037 -0.001 0.000 0.685 446 A CB 1.087 20.060 19.000 -0.045 0.000 1.284 446 A HN 0.668 nan 8.150 nan 0.000 0.408 447 F N -1.274 118.675 119.950 -0.002 0.000 2.668 447 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 447 F C -0.800 174.960 175.800 -0.067 0.000 1.117 447 F CA -1.044 56.946 58.000 -0.017 0.000 0.951 447 F CB 1.233 40.242 39.000 0.014 0.000 1.323 447 F HN 0.581 nan 8.300 nan 0.000 0.451 448 R N 1.534 122.173 120.500 0.232 0.000 2.460 448 R HA 0.553 4.893 4.340 -0.000 0.000 0.303 448 R C -2.705 173.652 176.300 0.095 0.000 0.968 448 R CA -1.767 54.373 56.100 0.065 0.000 0.889 448 R CB 1.595 31.886 30.300 -0.015 0.000 1.123 448 R HN 0.399 nan 8.270 nan 0.000 0.455 449 P HA -0.125 nan 4.420 nan 0.000 0.265 449 P C -0.762 176.265 177.300 -0.456 0.000 1.187 449 P CA 0.186 62.866 63.100 -0.701 0.000 0.766 449 P CB 0.449 31.570 31.700 -0.965 0.000 0.820 450 D N 2.856 123.012 120.400 -0.406 0.000 2.422 450 D HA 0.007 4.647 4.640 -0.000 0.000 0.227 450 D C 0.987 177.316 176.300 0.048 0.000 1.190 450 D CA -0.080 53.896 54.000 -0.040 0.000 0.905 450 D CB 0.284 41.156 40.800 0.120 0.000 1.034 450 D HN -0.061 nan 8.370 nan 0.000 0.507 451 V N 3.303 123.223 119.914 0.010 0.000 2.828 451 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 451 V C 2.270 178.445 176.094 0.136 0.000 1.101 451 V CA 2.288 64.637 62.300 0.081 0.000 1.123 451 V CB -0.978 30.871 31.823 0.043 0.000 0.704 451 V HN 0.761 nan 8.190 nan 0.000 0.493 452 T N -4.155 110.471 114.554 0.120 0.000 3.086 452 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 452 T C 0.873 175.650 174.700 0.129 0.000 1.074 452 T CA 0.507 62.673 62.100 0.109 0.000 0.988 452 T CB 0.229 69.141 68.868 0.073 0.000 0.988 452 T HN 0.301 nan 8.240 nan 0.000 0.530 453 S N 1.545 117.363 115.700 0.197 0.000 2.562 453 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 453 S C 1.655 176.351 174.600 0.160 0.000 1.281 453 S CA -0.097 58.215 58.200 0.187 0.000 1.045 453 S CB 1.079 64.439 63.200 0.267 0.000 0.962 453 S HN 0.518 nan 8.310 nan 0.000 0.503 454 S N 3.697 119.435 115.700 0.063 0.000 2.419 454 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 454 S C 1.808 176.384 174.600 -0.041 0.000 1.016 454 S CA 1.442 59.651 58.200 0.015 0.000 0.974 454 S CB -0.654 62.533 63.200 -0.022 0.000 0.786 454 S HN 0.638 nan 8.310 nan 0.000 0.492 455 S N 1.122 116.752 115.700 -0.116 0.000 2.419 455 S HA 0.056 4.526 4.470 -0.000 0.000 0.235 455 S C 0.668 174.940 174.600 -0.547 0.000 1.019 455 S CA 1.188 59.151 58.200 -0.396 0.000 0.982 455 S CB -0.437 62.395 63.200 -0.615 0.000 0.789 455 S HN 0.725 nan 8.310 nan 0.000 0.490 456 F N 0.838 120.873 119.950 0.142 0.000 2.668 456 F HA 0.346 4.873 4.527 -0.000 0.000 0.301 456 F C 0.806 176.803 175.800 0.328 0.000 1.106 456 F CA -0.525 57.630 58.000 0.258 0.000 1.289 456 F CB 0.235 39.427 39.000 0.319 0.000 1.006 456 F HN -0.043 nan 8.300 nan 0.000 0.535 457 Q N 0.817 120.780 119.800 0.271 0.000 2.212 457 Q HA 0.252 4.592 4.340 -0.000 0.000 0.238 457 Q C 0.304 176.244 176.000 -0.100 0.000 0.955 457 Q CA -0.779 55.135 55.803 0.185 0.000 0.906 457 Q CB 0.982 29.755 28.738 0.059 0.000 1.215 457 Q HN 0.261 nan 8.270 nan 0.000 0.478 458 R N 1.696 121.890 120.500 -0.511 0.000 2.502 458 R HA 0.076 4.416 4.340 -0.000 0.000 0.292 458 R C -2.105 173.795 176.300 -0.668 0.000 0.998 458 R CA -0.950 54.306 56.100 -1.407 0.000 1.056 458 R CB -0.140 29.250 30.300 -1.515 0.000 0.939 458 R HN 0.229 nan 8.270 nan 0.000 0.411 459 P HA -0.058 nan 4.420 nan 0.000 0.267 459 P C -0.157 177.001 177.300 -0.237 0.000 1.205 459 P CA -0.130 62.792 63.100 -0.296 0.000 0.765 459 P CB 1.075 32.641 31.700 -0.222 0.000 0.828 460 V N 2.607 122.416 119.914 -0.175 0.000 3.085 460 V HA 0.030 4.150 4.120 -0.000 0.000 0.245 460 V C 0.905 176.932 176.094 -0.111 0.000 1.114 460 V CA 1.172 63.392 62.300 -0.133 0.000 1.108 460 V CB -0.571 31.187 31.823 -0.109 0.000 0.798 460 V HN 0.519 nan 8.190 nan 0.000 0.471 461 N N 0.029 118.660 118.700 -0.115 0.000 2.643 461 N HA 0.172 4.912 4.740 -0.000 0.000 0.305 461 N C 0.249 175.687 175.510 -0.120 0.000 1.283 461 N CA -0.608 52.379 53.050 -0.106 0.000 0.946 461 N CB 0.552 38.978 38.487 -0.101 0.000 1.149 461 N HN -0.087 nan 8.380 nan 0.000 0.600 462 D N -0.008 120.318 120.400 -0.123 0.000 2.149 462 D HA -0.013 4.627 4.640 -0.000 0.000 0.198 462 D C -0.043 176.149 176.300 -0.180 0.000 0.990 462 D CA 1.743 55.656 54.000 -0.145 0.000 0.839 462 D CB 0.213 40.917 40.800 -0.159 0.000 0.948 462 D HN 0.360 nan 8.370 nan 0.000 0.460 463 M N -0.836 118.653 119.600 -0.185 0.000 2.520 463 M HA 0.238 4.718 4.480 -0.000 0.000 0.280 463 M C -0.797 175.398 176.300 -0.176 0.000 1.232 463 M CA -0.886 54.289 55.300 -0.209 0.000 0.892 463 M CB 2.397 34.845 32.600 -0.254 0.000 1.728 463 M HN -0.345 nan 8.290 nan 0.000 0.475 464 N N 0.735 119.319 118.700 -0.193 0.000 2.405 464 N HA 0.566 5.306 4.740 -0.000 0.000 0.269 464 N C -0.658 174.753 175.510 -0.165 0.000 1.249 464 N CA -0.401 52.542 53.050 -0.178 0.000 0.974 464 N CB 0.678 39.038 38.487 -0.210 0.000 1.204 464 N HN 0.558 nan 8.380 nan 0.000 0.565 465 I N 0.972 121.449 120.570 -0.155 0.000 2.692 465 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 465 I C 0.928 176.937 176.117 -0.179 0.000 1.159 465 I CA -0.324 60.891 61.300 -0.142 0.000 1.423 465 I CB 0.409 38.331 38.000 -0.130 0.000 1.380 465 I HN 0.429 nan 8.210 nan 0.000 0.580 466 A N 5.220 127.945 122.820 -0.158 0.000 2.407 466 A HA 0.453 4.772 4.320 -0.000 0.000 0.248 466 A C 0.055 177.576 177.584 -0.105 0.000 1.082 466 A CA -0.022 51.939 52.037 -0.125 0.000 0.785 466 A CB 0.684 19.631 19.000 -0.088 0.000 1.020 466 A HN 0.650 nan 8.150 nan 0.000 0.489 467 S N 0.266 116.019 115.700 0.089 0.000 2.540 467 S HA 0.800 5.270 4.470 -0.000 0.000 0.275 467 S C 0.126 174.914 174.600 0.313 0.000 1.123 467 S CA 0.398 58.708 58.200 0.183 0.000 0.907 467 S CB 1.395 64.593 63.200 -0.004 0.000 1.081 467 S HN 2.147 nan 8.310 nan 0.000 0.476 468 G N 1.786 110.727 108.800 0.235 0.000 2.570 468 G HA2 0.191 4.151 3.960 -0.000 0.000 0.072 468 G HA3 0.191 4.151 3.960 -0.000 0.000 0.072 468 G C -1.339 173.478 174.900 -0.138 0.000 1.030 468 G CA 0.277 45.352 45.100 -0.040 0.000 1.277 468 G HN 0.979 nan 8.290 nan 0.000 0.559 469 C N 2.524 121.646 119.300 -0.296 0.000 2.362 469 C HA 0.522 4.982 4.460 -0.000 0.000 0.309 469 C C -1.323 173.449 174.990 -0.362 0.000 1.110 469 C CA -0.774 58.134 59.018 -0.183 0.000 1.485 469 C CB 1.164 28.961 27.740 0.095 0.000 1.949 469 C HN 0.472 nan 8.230 nan 0.000 0.419 470 P HA -0.045 nan 4.420 nan 0.000 0.218 470 P C 0.440 177.652 177.300 -0.147 0.000 1.149 470 P CA 1.245 64.240 63.100 -0.175 0.000 0.817 470 P CB 0.180 31.862 31.700 -0.029 0.000 0.785 471 L N -2.316 118.815 121.223 -0.153 0.000 3.096 471 L HA 0.278 4.618 4.340 -0.000 0.000 0.247 471 L C 1.060 177.950 176.870 0.034 0.000 1.321 471 L CA -0.441 54.232 54.840 -0.279 0.000 1.044 471 L CB -0.385 41.403 42.059 -0.453 0.000 1.434 471 L HN -0.118 nan 8.230 nan 0.000 0.533 472 F N 0.866 120.791 119.950 -0.042 0.000 2.102 472 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 472 F C 0.917 176.746 175.800 0.047 0.000 1.105 472 F CA 0.462 58.460 58.000 -0.004 0.000 1.239 472 F CB 0.277 39.256 39.000 -0.036 0.000 0.991 472 F HN 0.323 nan 8.300 nan 0.000 0.474 473 C N 1.018 120.359 119.300 0.069 0.000 2.811 473 C HA 0.461 4.921 4.460 -0.000 0.000 0.352 473 C C -2.761 172.197 174.990 -0.053 0.000 1.098 473 C CA -1.747 57.209 59.018 -0.103 0.000 1.295 473 C CB 0.928 28.527 27.740 -0.234 0.000 1.758 473 C HN 0.043 nan 8.230 nan 0.000 0.488 474 P HA 0.086 nan 4.420 nan 0.000 0.268 474 P C 0.748 177.916 177.300 -0.220 0.000 1.204 474 P CA 0.158 62.984 63.100 -0.457 0.000 0.768 474 P CB 0.737 32.233 31.700 -0.341 0.000 0.842 475 V N 2.466 122.272 119.914 -0.178 0.000 2.568 475 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 475 V C 2.167 178.248 176.094 -0.023 0.000 1.072 475 V CA 2.665 64.939 62.300 -0.043 0.000 1.084 475 V CB -1.328 30.488 31.823 -0.012 0.000 0.676 475 V HN 0.696 nan 8.190 nan 0.000 0.469 476 S N 0.365 116.029 115.700 -0.059 0.000 2.371 476 S HA -0.216 4.253 4.470 -0.000 0.000 0.224 476 S C 1.915 176.511 174.600 -0.007 0.000 1.029 476 S CA 1.258 59.443 58.200 -0.024 0.000 0.978 476 S CB -0.307 62.871 63.200 -0.036 0.000 0.833 476 S HN 0.498 nan 8.310 nan 0.000 0.466 477 K N 2.392 122.767 120.400 -0.042 0.000 1.988 477 K HA -0.178 4.141 4.320 -0.000 0.000 0.221 477 K C 1.336 177.969 176.600 0.055 0.000 1.053 477 K CA 2.097 58.375 56.287 -0.016 0.000 0.959 477 K CB -0.880 31.549 32.500 -0.118 0.000 0.728 477 K HN 0.724 nan 8.250 nan 0.000 0.447 478 M N -2.070 117.508 119.600 -0.036 0.000 2.088 478 M HA 0.476 4.956 4.480 -0.000 0.000 0.197 478 M C 1.328 177.666 176.300 0.065 0.000 1.105 478 M CA 0.929 56.249 55.300 0.033 0.000 1.275 478 M CB -0.548 31.963 32.600 -0.148 0.000 1.111 478 M HN 0.397 nan 8.290 nan 0.000 0.664 479 E N -0.628 119.597 120.200 0.043 0.000 3.669 479 E HA -0.321 4.029 4.350 -0.000 0.000 0.355 479 E C 1.800 178.476 176.600 0.126 0.000 1.404 479 E CA 3.729 60.236 56.400 0.179 0.000 1.689 479 E CB -2.632 27.230 29.700 0.270 0.000 1.592 479 E HN 1.825 nan 8.360 nan 0.000 0.353 480 A N 0.462 123.343 122.820 0.101 0.000 2.648 480 A HA 0.051 4.371 4.320 -0.000 0.000 0.237 480 A C 2.391 180.010 177.584 0.058 0.000 1.571 480 A CA 4.759 56.837 52.037 0.069 0.000 1.044 480 A CB -1.487 17.542 19.000 0.048 0.000 0.632 480 A HN 2.311 nan 8.150 nan 0.000 0.501 481 K N -2.490 117.938 120.400 0.047 0.000 4.260 481 K HA 0.528 4.848 4.320 -0.000 0.000 0.295 481 K C 0.601 177.216 176.600 0.025 0.000 1.029 481 K CA 0.802 57.106 56.287 0.028 0.000 1.752 481 K CB -0.989 31.520 32.500 0.015 0.000 3.226 481 K HN 1.105 nan 8.250 nan 0.000 0.891 482 N N -0.609 118.094 118.700 0.004 0.000 5.495 482 N HA -0.208 4.532 4.740 -0.000 0.000 0.335 482 N C 0.165 175.613 175.510 -0.104 0.000 0.914 482 N CA 1.942 54.968 53.050 -0.040 0.000 1.149 482 N CB -0.886 37.634 38.487 0.054 0.000 0.791 482 N HN 0.960 nan 8.380 nan 0.000 0.517 483 S N -2.405 113.136 115.700 -0.266 0.000 2.711 483 S HA 0.359 4.829 4.470 -0.000 0.000 0.247 483 S C 0.135 174.552 174.600 -0.305 0.000 1.079 483 S CA -0.559 57.490 58.200 -0.253 0.000 1.050 483 S CB -0.247 62.810 63.200 -0.239 0.000 0.885 483 S HN 0.533 nan 8.310 nan 0.000 0.498 484 Y N 0.801 121.074 120.300 -0.044 0.000 2.397 484 Y HA 0.306 4.856 4.550 -0.000 0.000 0.292 484 Y C 0.855 176.687 175.900 -0.113 0.000 1.115 484 Y CA -0.060 58.008 58.100 -0.053 0.000 1.208 484 Y CB 0.370 38.786 38.460 -0.073 0.000 1.046 484 Y HN 0.203 nan 8.280 nan 0.000 0.552 485 V N 1.969 121.869 119.914 -0.024 0.000 2.370 485 V HA 0.418 4.538 4.120 -0.000 0.000 0.283 485 V C -0.372 175.692 176.094 -0.050 0.000 1.023 485 V CA -0.778 61.435 62.300 -0.144 0.000 0.857 485 V CB 1.362 33.041 31.823 -0.240 0.000 0.985 485 V HN 0.107 nan 8.190 nan 0.000 0.443 486 R N 3.301 123.790 120.500 -0.018 0.000 2.564 486 R HA 0.353 4.693 4.340 -0.000 0.000 0.284 486 R C -0.842 175.474 176.300 0.027 0.000 1.031 486 R CA -0.484 55.624 56.100 0.014 0.000 0.904 486 R CB 1.309 31.628 30.300 0.031 0.000 1.199 486 R HN 0.787 nan 8.270 nan 0.000 0.443 487 D N 3.130 123.545 120.400 0.026 0.000 2.708 487 D HA -0.216 4.424 4.640 -0.000 0.000 0.236 487 D C -0.449 175.868 176.300 0.028 0.000 1.146 487 D CA 1.909 55.927 54.000 0.029 0.000 0.662 487 D CB -0.648 40.173 40.800 0.036 0.000 1.059 487 D HN 0.920 nan 8.370 nan 0.000 0.428 488 D N -1.896 118.526 120.400 0.037 0.000 2.772 488 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 488 D C -0.530 175.802 176.300 0.052 0.000 1.143 488 D CA 1.477 55.521 54.000 0.074 0.000 0.700 488 D CB -0.842 40.003 40.800 0.075 0.000 1.076 488 D HN 0.695 nan 8.370 nan 0.000 0.430 489 A N -0.302 122.498 122.820 -0.034 0.000 2.515 489 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 489 A C -0.189 177.257 177.584 -0.230 0.000 1.059 489 A CA -0.489 51.464 52.037 -0.141 0.000 0.698 489 A CB 1.343 20.225 19.000 -0.197 0.000 1.289 489 A HN 0.612 nan 8.150 nan 0.000 0.404 490 I N -2.465 117.896 120.570 -0.349 0.000 3.002 490 I HA 0.921 5.091 4.170 -0.000 0.000 0.310 490 I C -1.614 174.279 176.117 -0.374 0.000 1.087 490 I CA -1.110 60.033 61.300 -0.261 0.000 1.017 490 I CB 2.201 40.001 38.000 -0.333 0.000 1.226 490 I HN 0.417 nan 8.210 nan 0.000 0.443 491 F N 3.889 123.784 119.950 -0.091 0.000 2.518 491 F HA 0.593 5.120 4.527 -0.000 0.000 0.323 491 F C -0.359 175.423 175.800 -0.031 0.000 1.129 491 F CA -0.686 57.272 58.000 -0.071 0.000 0.920 491 F CB 1.893 40.862 39.000 -0.051 0.000 1.160 491 F HN 0.168 nan 8.300 nan 0.000 0.440 492 I N 3.246 123.902 120.570 0.142 0.000 2.412 492 I HA 0.392 4.562 4.170 -0.000 0.000 0.296 492 I C -0.403 175.831 176.117 0.196 0.000 0.987 492 I CA -0.821 60.586 61.300 0.179 0.000 1.180 492 I CB 1.856 39.993 38.000 0.229 0.000 1.340 492 I HN 0.576 nan 8.210 nan 0.000 0.455 493 K N 4.482 124.967 120.400 0.141 0.000 2.378 493 K HA 0.830 5.150 4.320 -0.000 0.000 0.252 493 K C -1.404 175.252 176.600 0.092 0.000 0.931 493 K CA -0.510 55.825 56.287 0.079 0.000 0.794 493 K CB 2.393 34.894 32.500 0.003 0.000 1.181 493 K HN 0.753 nan 8.250 nan 0.000 0.425 494 A N 4.793 127.657 122.820 0.073 0.000 2.371 494 A HA 0.681 5.000 4.320 -0.000 0.000 0.311 494 A C -1.092 176.514 177.584 0.036 0.000 1.068 494 A CA -0.835 51.253 52.037 0.085 0.000 0.744 494 A CB 0.692 19.806 19.000 0.190 0.000 1.239 494 A HN 0.710 nan 8.150 nan 0.000 0.435 495 I N 2.685 123.280 120.570 0.042 0.000 2.439 495 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 495 I C -0.910 175.231 176.117 0.039 0.000 1.021 495 I CA -0.802 60.522 61.300 0.040 0.000 1.091 495 I CB 2.036 40.043 38.000 0.012 0.000 1.242 495 I HN 0.298 nan 8.210 nan 0.000 0.439 496 V N 5.195 125.181 119.914 0.121 0.000 2.350 496 V HA 0.146 4.265 4.120 -0.000 0.000 0.276 496 V C 0.327 176.459 176.094 0.063 0.000 1.028 496 V CA -0.547 61.819 62.300 0.110 0.000 0.860 496 V CB 1.381 33.384 31.823 0.300 0.000 0.990 496 V HN 0.691 nan 8.190 nan 0.000 0.453 497 D N 4.191 124.580 120.400 -0.020 0.000 2.455 497 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 497 D C 0.535 176.826 176.300 -0.016 0.000 1.138 497 D CA 0.097 54.080 54.000 -0.027 0.000 0.877 497 D CB 1.247 42.005 40.800 -0.070 0.000 1.187 497 D HN 0.496 nan 8.370 nan 0.000 0.451 498 L N 3.018 124.246 121.223 0.010 0.000 2.741 498 L HA 0.086 4.426 4.340 -0.000 0.000 0.237 498 L C 0.832 177.700 176.870 -0.002 0.000 1.178 498 L CA -0.199 54.656 54.840 0.024 0.000 0.973 498 L CB 0.057 42.152 42.059 0.060 0.000 1.255 498 L HN 0.254 nan 8.230 nan 0.000 0.498 499 T N 1.209 115.746 114.554 -0.028 0.000 2.831 499 T HA 0.246 4.596 4.350 -0.000 0.000 0.291 499 T C 1.250 175.925 174.700 -0.041 0.000 0.981 499 T CA 1.137 63.217 62.100 -0.033 0.000 1.174 499 T CB 0.747 69.588 68.868 -0.045 0.000 0.929 499 T HN 0.651 nan 8.240 nan 0.000 0.532 500 G N 2.740 111.525 108.800 -0.025 0.000 2.175 500 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 500 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 500 G C 0.034 174.926 174.900 -0.013 0.000 0.982 500 G CA -0.201 44.883 45.100 -0.026 0.000 0.641 500 G HN 0.629 nan 8.290 nan 0.000 0.527 501 L N 0.000 121.225 121.223 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 54.854 54.840 0.024 0.000 0.813 501 L CB 0.000 42.096 42.059 0.061 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502