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 2pls_1_K DATA FIRST_RESID 343 DATA SEQUENCE SNAVQREDGS WLLDGLIAVP ELKDTLGLRA VPEEEKGVYH TLSGXIXWLL DATA SEQUENCE GRLPQTGDIT FWENWRLEVI DXDSKRIDKV LATKID 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 343 S HA 0.000 nan 4.470 nan 0.000 0.327 343 S C 0.000 174.592 174.600 -0.013 0.000 1.055 343 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 343 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 344 N N 0.257 118.955 118.700 -0.003 0.000 3.283 344 N HA 0.884 5.624 4.740 -0.000 0.000 0.338 344 N C -1.183 174.341 175.510 0.023 0.000 1.517 344 N CA -1.125 51.929 53.050 0.007 0.000 0.733 344 N CB 1.404 39.906 38.487 0.025 0.000 1.797 344 N HN 0.416 nan 8.380 nan 0.000 0.637 345 A N 0.359 123.226 122.820 0.079 0.000 2.480 345 A HA 0.514 4.834 4.320 -0.000 0.000 0.289 345 A C -1.553 176.239 177.584 0.347 0.000 1.044 345 A CA -0.616 51.531 52.037 0.183 0.000 0.761 345 A CB 1.061 20.044 19.000 -0.029 0.000 1.289 345 A HN 0.771 nan 8.150 nan 0.000 0.401 346 V N 2.299 122.421 119.914 0.347 0.000 2.487 346 V HA 0.689 4.809 4.120 -0.000 0.000 0.298 346 V C -0.339 175.756 176.094 0.001 0.000 1.028 346 V CA -0.425 61.992 62.300 0.196 0.000 0.860 346 V CB 1.513 33.383 31.823 0.077 0.000 0.991 346 V HN 1.037 nan 8.190 nan 0.000 0.427 347 Q N 5.627 125.176 119.800 -0.418 0.000 2.261 347 Q HA 0.480 4.820 4.340 -0.000 0.000 0.252 347 Q C -0.064 175.687 176.000 -0.416 0.000 0.915 347 Q CA -0.591 54.670 55.803 -0.904 0.000 0.915 347 Q CB 1.075 28.903 28.738 -1.516 0.000 1.204 347 Q HN 0.846 nan 8.270 nan 0.000 0.421 348 R N 1.933 122.233 120.500 -0.334 0.000 2.541 348 R HA 0.041 4.381 4.340 -0.000 0.000 0.263 348 R C 0.677 176.878 176.300 -0.166 0.000 1.112 348 R CA -0.581 55.414 56.100 -0.175 0.000 1.170 348 R CB 0.428 30.667 30.300 -0.101 0.000 1.167 348 R HN 0.720 nan 8.270 nan 0.000 0.582 349 E N 1.253 121.392 120.200 -0.101 0.000 2.110 349 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 349 E C 0.840 177.395 176.600 -0.075 0.000 0.988 349 E CA 1.765 58.117 56.400 -0.080 0.000 0.804 349 E CB -0.151 29.519 29.700 -0.051 0.000 0.745 349 E HN 0.570 nan 8.360 nan 0.000 0.458 350 D N -1.648 118.714 120.400 -0.064 0.000 2.352 350 D HA 0.059 4.699 4.640 -0.000 0.000 0.232 350 D C 1.261 177.529 176.300 -0.053 0.000 1.055 350 D CA 0.826 54.799 54.000 -0.044 0.000 0.891 350 D CB -0.189 40.597 40.800 -0.023 0.000 0.897 350 D HN 0.272 nan 8.370 nan 0.000 0.529 351 G N 0.062 108.796 108.800 -0.110 0.000 2.225 351 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 351 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 351 G C 0.513 175.314 174.900 -0.166 0.000 0.988 351 G CA 0.517 45.532 45.100 -0.142 0.000 0.625 351 G HN 0.854 nan 8.290 nan 0.000 0.527 352 S N -0.839 114.815 115.700 -0.077 0.000 2.600 352 S HA 0.551 5.020 4.470 -0.000 0.000 0.265 352 S C -0.240 174.291 174.600 -0.113 0.000 1.325 352 S CA -0.066 58.166 58.200 0.055 0.000 1.002 352 S CB 1.009 64.275 63.200 0.109 0.000 0.921 352 S HN 0.516 nan 8.310 nan 0.000 0.554 353 W N 0.549 121.919 121.300 0.116 0.000 2.529 353 W HA 0.555 5.215 4.660 -0.000 0.000 0.321 353 W C -0.698 175.830 176.519 0.015 0.000 1.047 353 W CA -0.816 56.549 57.345 0.033 0.000 1.216 353 W CB 1.278 30.710 29.460 -0.046 0.000 1.357 353 W HN 0.489 nan 8.180 nan 0.000 0.489 354 L N 5.045 126.407 121.223 0.232 0.000 2.260 354 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 354 L C -0.390 176.581 176.870 0.167 0.000 1.057 354 L CA -0.531 54.399 54.840 0.149 0.000 0.811 354 L CB 0.286 42.396 42.059 0.086 0.000 1.184 354 L HN 0.255 nan 8.230 nan 0.000 0.429 355 L N 3.325 124.609 121.223 0.102 0.000 2.333 355 L HA 0.386 4.725 4.340 -0.000 0.000 0.280 355 L C -0.003 176.878 176.870 0.018 0.000 1.004 355 L CA -0.689 54.179 54.840 0.046 0.000 0.820 355 L CB 1.975 44.023 42.059 -0.017 0.000 1.247 355 L HN 0.516 nan 8.230 nan 0.000 0.416 356 D N 2.096 122.503 120.400 0.012 0.000 2.424 356 D HA -0.001 4.638 4.640 -0.000 0.000 0.244 356 D C 1.121 177.412 176.300 -0.014 0.000 1.134 356 D CA 0.408 54.409 54.000 0.003 0.000 0.881 356 D CB 2.125 42.928 40.800 0.004 0.000 1.191 356 D HN 0.767 nan 8.370 nan 0.000 0.445 357 G N 3.498 112.290 108.800 -0.014 0.000 2.479 357 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 357 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 357 G C 1.406 176.295 174.900 -0.019 0.000 1.115 357 G CA 0.148 45.235 45.100 -0.023 0.000 0.757 357 G HN 0.463 nan 8.290 nan 0.000 0.560 358 L N 0.362 121.579 121.223 -0.011 0.000 2.376 358 L HA 0.300 4.640 4.340 -0.000 0.000 0.219 358 L C 1.539 178.402 176.870 -0.011 0.000 1.133 358 L CA -0.421 54.416 54.840 -0.005 0.000 0.816 358 L CB -0.745 41.313 42.059 -0.003 0.000 0.933 358 L HN 0.256 nan 8.230 nan 0.000 0.449 359 I N 0.606 121.160 120.570 -0.026 0.000 2.826 359 I HA -0.029 4.141 4.170 -0.000 0.000 0.295 359 I C 0.886 176.983 176.117 -0.033 0.000 1.213 359 I CA -0.098 61.177 61.300 -0.041 0.000 1.436 359 I CB 0.479 38.435 38.000 -0.072 0.000 1.348 359 I HN 0.170 nan 8.210 nan 0.000 0.570 360 A N 6.176 128.979 122.820 -0.028 0.000 2.257 360 A HA 0.336 4.656 4.320 -0.000 0.000 0.289 360 A C 1.092 178.660 177.584 -0.026 0.000 1.095 360 A CA -0.517 51.515 52.037 -0.008 0.000 0.836 360 A CB 0.951 19.949 19.000 -0.004 0.000 1.111 360 A HN 0.714 nan 8.150 nan 0.000 0.497 361 V N 1.122 121.032 119.914 -0.007 0.000 2.287 361 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 361 V C -0.577 175.488 176.094 -0.048 0.000 1.053 361 V CA 2.742 65.027 62.300 -0.026 0.000 1.027 361 V CB -1.677 30.127 31.823 -0.032 0.000 0.646 361 V HN 0.797 nan 8.190 nan 0.000 0.447 362 P HA -0.156 nan 4.420 nan 0.000 0.216 362 P C 1.671 178.930 177.300 -0.068 0.000 1.153 362 P CA 1.484 64.555 63.100 -0.048 0.000 0.848 362 P CB 0.044 31.722 31.700 -0.038 0.000 0.787 363 E N -0.508 119.647 120.200 -0.076 0.000 2.077 363 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 363 E C 1.885 178.386 176.600 -0.165 0.000 0.989 363 E CA 0.747 57.083 56.400 -0.107 0.000 0.800 363 E CB -0.597 29.048 29.700 -0.093 0.000 0.746 363 E HN -0.028 nan 8.360 nan 0.000 0.452 364 L N 1.536 122.666 121.223 -0.156 0.000 2.012 364 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 364 L C 2.023 178.766 176.870 -0.212 0.000 1.073 364 L CA 1.932 56.647 54.840 -0.209 0.000 0.748 364 L CB -0.324 41.640 42.059 -0.158 0.000 0.891 364 L HN 0.011 nan 8.230 nan 0.000 0.431 365 K N -0.700 119.625 120.400 -0.126 0.000 2.057 365 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 365 K C 1.732 178.274 176.600 -0.097 0.000 1.049 365 K CA 1.730 57.970 56.287 -0.078 0.000 0.931 365 K CB -0.330 32.154 32.500 -0.025 0.000 0.714 365 K HN 0.373 nan 8.250 nan 0.000 0.440 366 D N -0.054 120.278 120.400 -0.113 0.000 2.234 366 D HA -0.046 4.593 4.640 -0.000 0.000 0.205 366 D C 1.688 177.884 176.300 -0.173 0.000 0.962 366 D CA 0.902 54.840 54.000 -0.104 0.000 0.855 366 D CB 0.058 40.815 40.800 -0.072 0.000 0.951 366 D HN 0.078 nan 8.370 nan 0.000 0.500 367 T N 0.125 114.496 114.554 -0.305 0.000 2.737 367 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 367 T C 1.779 176.127 174.700 -0.587 0.000 1.038 367 T CA 0.678 62.444 62.100 -0.557 0.000 1.144 367 T CB -0.079 68.312 68.868 -0.795 0.000 0.866 367 T HN 0.135 nan 8.240 nan 0.000 0.434 368 L N 0.446 121.340 121.223 -0.548 0.000 2.592 368 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 368 L C 1.569 178.411 176.870 -0.046 0.000 1.127 368 L CA 0.050 54.534 54.840 -0.593 0.000 0.884 368 L CB -0.574 40.830 42.059 -1.091 0.000 1.065 368 L HN 0.466 nan 8.230 nan 0.000 0.457 369 G N 1.772 110.559 108.800 -0.020 0.000 2.338 369 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.296 369 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.296 369 G C 0.049 175.033 174.900 0.140 0.000 1.040 369 G CA -0.033 45.121 45.100 0.090 0.000 1.004 369 G HN 0.258 nan 8.290 nan 0.000 0.509 370 L N -0.720 120.560 121.223 0.096 0.000 2.371 370 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 370 L C 1.978 178.932 176.870 0.139 0.000 1.124 370 L CA -0.712 54.228 54.840 0.167 0.000 0.816 370 L CB 0.865 43.041 42.059 0.195 0.000 1.129 370 L HN 0.314 nan 8.230 nan 0.000 0.448 371 R N 2.164 122.749 120.500 0.142 0.000 2.066 371 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 371 R C 0.292 176.675 176.300 0.138 0.000 1.131 371 R CA 1.258 57.423 56.100 0.108 0.000 0.955 371 R CB 0.245 30.588 30.300 0.072 0.000 0.851 371 R HN 0.805 nan 8.270 nan 0.000 0.432 372 A N -0.360 122.605 122.820 0.241 0.000 2.566 372 A HA 0.527 4.847 4.320 -0.000 0.000 0.292 372 A C -0.948 176.914 177.584 0.462 0.000 1.112 372 A CA -0.601 51.612 52.037 0.293 0.000 0.707 372 A CB 1.652 20.845 19.000 0.321 0.000 1.302 372 A HN 0.079 nan 8.150 nan 0.000 0.409 373 V N -2.285 117.757 119.914 0.213 0.000 3.019 373 V HA 0.832 4.952 4.120 -0.000 0.000 0.317 373 V C -2.912 173.052 176.094 -0.217 0.000 1.094 373 V CA -2.771 59.470 62.300 -0.098 0.000 1.000 373 V CB 1.222 32.960 31.823 -0.142 0.000 1.060 373 V HN 0.665 nan 8.190 nan 0.000 0.443 374 P HA 0.160 nan 4.420 nan 0.000 0.265 374 P C -0.091 176.926 177.300 -0.473 0.000 1.193 374 P CA 0.599 63.416 63.100 -0.472 0.000 0.765 374 P CB 0.105 31.474 31.700 -0.552 0.000 0.823 375 E N -0.997 118.972 120.200 -0.385 0.000 2.660 375 E HA -0.265 4.085 4.350 -0.000 0.000 0.260 375 E C 0.196 176.562 176.600 -0.390 0.000 1.122 375 E CA 0.898 57.050 56.400 -0.413 0.000 0.755 375 E CB -1.834 27.441 29.700 -0.708 0.000 1.345 375 E HN 0.708 nan 8.360 nan 0.000 0.421 376 E N 0.716 120.751 120.200 -0.274 0.000 2.608 376 E HA -0.054 4.295 4.350 -0.000 0.000 0.259 376 E C 0.769 177.234 176.600 -0.225 0.000 0.951 376 E CA 0.950 57.198 56.400 -0.252 0.000 0.945 376 E CB 0.331 29.961 29.700 -0.117 0.000 0.916 376 E HN 0.165 nan 8.360 nan 0.000 0.477 377 E N 2.623 122.668 120.200 -0.258 0.000 3.673 377 E HA -0.286 4.064 4.350 -0.000 0.000 0.309 377 E C -0.130 176.362 176.600 -0.181 0.000 0.819 377 E CA 1.968 58.257 56.400 -0.184 0.000 1.111 377 E CB -1.048 28.586 29.700 -0.110 0.000 1.561 377 E HN 0.707 nan 8.360 nan 0.000 0.450 378 K N -0.503 119.750 120.400 -0.246 0.000 2.459 378 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 378 K C 1.301 177.756 176.600 -0.242 0.000 1.030 378 K CA 0.527 56.689 56.287 -0.209 0.000 1.026 378 K CB 0.051 32.425 32.500 -0.209 0.000 0.809 378 K HN 0.356 nan 8.250 nan 0.000 0.504 379 G N 2.106 110.696 108.800 -0.350 0.000 2.249 379 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 379 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 379 G C 0.775 175.406 174.900 -0.447 0.000 1.036 379 G CA 0.549 45.421 45.100 -0.380 0.000 0.824 379 G HN 0.237 nan 8.290 nan 0.000 0.504 380 V N -3.206 116.376 119.914 -0.555 0.000 3.129 380 V HA 0.480 4.600 4.120 -0.000 0.000 0.259 380 V C 0.795 176.723 176.094 -0.276 0.000 1.116 380 V CA 1.354 63.444 62.300 -0.350 0.000 1.127 380 V CB -1.206 30.442 31.823 -0.292 0.000 0.742 380 V HN 1.404 nan 8.190 nan 0.000 0.474 381 Y N -2.261 117.736 120.300 -0.505 0.000 2.624 381 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 381 Y C -0.256 175.251 175.900 -0.655 0.000 1.155 381 Y CA -1.599 56.257 58.100 -0.406 0.000 1.046 381 Y CB 0.703 39.026 38.460 -0.228 0.000 1.316 381 Y HN -0.008 nan 8.280 nan 0.000 0.457 382 H N -0.348 118.777 119.070 0.092 0.000 3.078 382 H HA 0.495 5.051 4.556 -0.000 0.000 0.263 382 H C -0.690 174.672 175.328 0.056 0.000 1.177 382 H CA 0.128 56.180 56.048 0.006 0.000 1.128 382 H CB 1.409 31.148 29.762 -0.038 0.000 1.623 382 H HN 0.786 nan 8.280 nan 0.000 0.592 383 T N -0.037 114.635 114.554 0.195 0.000 2.889 383 T HA 0.082 4.432 4.350 -0.000 0.000 0.315 383 T C 0.541 175.251 174.700 0.016 0.000 1.291 383 T CA -0.649 61.502 62.100 0.086 0.000 1.028 383 T CB 1.736 70.649 68.868 0.076 0.000 1.235 383 T HN 0.045 nan 8.240 nan 0.000 0.491 384 L N 2.911 124.108 121.223 -0.044 0.000 2.043 384 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 384 L C 2.534 179.327 176.870 -0.128 0.000 1.075 384 L CA 2.640 57.414 54.840 -0.111 0.000 0.752 384 L CB -0.800 41.200 42.059 -0.098 0.000 0.891 384 L HN 0.705 nan 8.230 nan 0.000 0.432 385 S N -0.564 115.093 115.700 -0.073 0.000 2.359 385 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 385 S C 1.330 175.880 174.600 -0.082 0.000 1.035 385 S CA 0.776 58.939 58.200 -0.062 0.000 1.018 385 S CB -1.077 62.108 63.200 -0.026 0.000 0.876 385 S HN 0.683 nan 8.310 nan 0.000 0.448 391 L N 1.355 122.573 121.223 -0.009 0.000 2.093 391 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 391 L C 2.083 178.857 176.870 -0.159 0.000 1.085 391 L CA 1.494 56.278 54.840 -0.093 0.000 0.755 391 L CB -0.724 41.364 42.059 0.047 0.000 0.904 391 L HN 0.064 nan 8.230 nan 0.000 0.435 392 L N -0.674 120.476 121.223 -0.121 0.000 2.156 392 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 392 L C 1.657 178.445 176.870 -0.138 0.000 1.095 392 L CA 0.795 55.576 54.840 -0.099 0.000 0.770 392 L CB -0.729 41.291 42.059 -0.065 0.000 0.914 392 L HN 0.486 nan 8.230 nan 0.000 0.439 393 G N 1.164 109.847 108.800 -0.195 0.000 2.153 393 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 393 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 393 G C 0.248 175.084 174.900 -0.106 0.000 0.994 393 G CA 0.700 45.685 45.100 -0.193 0.000 0.698 393 G HN 0.587 nan 8.290 nan 0.000 0.521 394 R N -2.282 118.172 120.500 -0.077 0.000 2.741 394 R HA 0.692 5.032 4.340 -0.000 0.000 0.274 394 R C -0.344 175.935 176.300 -0.034 0.000 1.029 394 R CA -1.316 54.756 56.100 -0.046 0.000 0.880 394 R CB 0.364 30.640 30.300 -0.040 0.000 1.264 394 R HN 0.209 nan 8.270 nan 0.000 0.465 395 L N 2.456 123.665 121.223 -0.022 0.000 2.628 395 L HA 0.182 4.522 4.340 -0.000 0.000 0.274 395 L C -1.950 174.908 176.870 -0.020 0.000 1.209 395 L CA -0.737 54.093 54.840 -0.016 0.000 0.930 395 L CB -0.151 41.901 42.059 -0.011 0.000 1.183 395 L HN 0.600 nan 8.230 nan 0.000 0.492 396 P HA 0.181 nan 4.420 nan 0.000 0.269 396 P C -1.163 176.126 177.300 -0.017 0.000 1.215 396 P CA -0.229 62.857 63.100 -0.024 0.000 0.780 396 P CB 0.704 32.387 31.700 -0.028 0.000 0.898 397 Q N -0.327 119.463 119.800 -0.017 0.000 2.413 397 Q HA 0.385 4.724 4.340 -0.000 0.000 0.276 397 Q C -0.540 175.452 176.000 -0.013 0.000 1.099 397 Q CA -0.785 55.011 55.803 -0.012 0.000 0.814 397 Q CB 1.296 30.028 28.738 -0.010 0.000 1.379 397 Q HN 0.291 nan 8.270 nan 0.000 0.436 398 T N 1.318 115.867 114.554 -0.009 0.000 2.866 398 T HA 0.211 4.561 4.350 -0.000 0.000 0.293 398 T C 1.094 175.790 174.700 -0.008 0.000 1.005 398 T CA 1.605 63.701 62.100 -0.008 0.000 1.162 398 T CB -0.102 68.763 68.868 -0.004 0.000 0.968 398 T HN 0.948 nan 8.240 nan 0.000 0.530 399 G N 3.424 112.218 108.800 -0.011 0.000 2.194 399 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 399 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 399 G C -0.086 174.803 174.900 -0.018 0.000 0.987 399 G CA -0.321 44.772 45.100 -0.011 0.000 0.635 399 G HN 0.693 nan 8.290 nan 0.000 0.520 400 D N 1.046 121.433 120.400 -0.023 0.000 2.455 400 D HA 0.363 5.003 4.640 -0.000 0.000 0.241 400 D C 0.712 176.977 176.300 -0.059 0.000 1.138 400 D CA 0.497 54.477 54.000 -0.032 0.000 0.877 400 D CB 0.654 41.436 40.800 -0.031 0.000 1.187 400 D HN 0.199 nan 8.370 nan 0.000 0.451 401 I N 1.793 122.313 120.570 -0.083 0.000 2.436 401 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 401 I C 0.571 176.542 176.117 -0.243 0.000 1.010 401 I CA -0.380 60.805 61.300 -0.192 0.000 1.098 401 I CB 1.452 39.322 38.000 -0.216 0.000 1.266 401 I HN 0.139 nan 8.210 nan 0.000 0.434 402 T N 6.168 120.541 114.554 -0.302 0.000 2.907 402 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 402 T C -1.180 173.325 174.700 -0.325 0.000 1.043 402 T CA -0.254 61.734 62.100 -0.187 0.000 1.003 402 T CB 0.977 69.831 68.868 -0.024 0.000 1.084 402 T HN 0.179 nan 8.240 nan 0.000 0.483 403 F N 2.993 123.044 119.950 0.169 0.000 2.469 403 F HA 0.641 5.168 4.527 -0.000 0.000 0.332 403 F C -0.306 175.693 175.800 0.333 0.000 1.103 403 F CA -0.853 57.267 58.000 0.201 0.000 0.979 403 F CB 1.463 40.536 39.000 0.121 0.000 1.137 403 F HN 0.441 nan 8.300 nan 0.000 0.463 404 W N 5.523 126.999 121.300 0.293 0.000 2.968 404 W HA 0.345 5.005 4.660 -0.000 0.000 0.337 404 W C -0.371 176.310 176.519 0.269 0.000 1.060 404 W CA -0.595 56.890 57.345 0.234 0.000 1.240 404 W CB 1.585 31.144 29.460 0.165 0.000 1.370 404 W HN 0.809 nan 8.180 nan 0.000 0.459 405 E N 1.345 121.215 120.200 -0.550 0.000 3.374 405 E HA -0.381 3.968 4.350 -0.000 0.000 0.375 405 E C 0.687 177.256 176.600 -0.051 0.000 1.535 405 E CA 2.047 58.253 56.400 -0.324 0.000 1.664 405 E CB -1.089 28.467 29.700 -0.241 0.000 1.707 405 E HN 0.584 nan 8.360 nan 0.000 0.469 406 N N 1.222 119.913 118.700 -0.016 0.000 2.453 406 N HA 0.086 4.825 4.740 -0.000 0.000 0.270 406 N C -1.409 173.886 175.510 -0.358 0.000 1.195 406 N CA -0.010 52.938 53.050 -0.170 0.000 0.902 406 N CB -0.215 38.132 38.487 -0.233 0.000 1.186 406 N HN 0.246 nan 8.380 nan 0.000 0.510 407 W N 1.093 122.476 121.300 0.138 0.000 2.532 407 W HA 0.444 5.104 4.660 -0.000 0.000 0.321 407 W C 0.493 177.124 176.519 0.187 0.000 1.037 407 W CA -0.997 56.444 57.345 0.159 0.000 1.220 407 W CB 1.564 31.116 29.460 0.154 0.000 1.361 407 W HN -0.123 nan 8.180 nan 0.000 0.468 408 R N 4.224 124.925 120.500 0.335 0.000 2.265 408 R HA 0.535 4.875 4.340 -0.000 0.000 0.314 408 R C -1.186 175.171 176.300 0.095 0.000 1.053 408 R CA -0.287 55.868 56.100 0.091 0.000 0.931 408 R CB 0.416 30.768 30.300 0.088 0.000 1.024 408 R HN 0.687 nan 8.270 nan 0.000 0.457 409 L N 4.345 125.539 121.223 -0.048 0.000 2.319 409 L HA 0.404 4.744 4.340 -0.000 0.000 0.281 409 L C -0.363 176.460 176.870 -0.078 0.000 1.005 409 L CA -0.499 54.337 54.840 -0.005 0.000 0.828 409 L CB 1.775 43.845 42.059 0.019 0.000 1.227 409 L HN 0.685 nan 8.230 nan 0.000 0.415 410 E N 3.232 123.412 120.200 -0.034 0.000 2.176 410 E HA 0.383 4.733 4.350 -0.000 0.000 0.267 410 E C -1.137 175.450 176.600 -0.021 0.000 0.893 410 E CA -0.795 55.580 56.400 -0.042 0.000 0.761 410 E CB 2.107 31.795 29.700 -0.020 0.000 1.133 410 E HN 0.316 nan 8.360 nan 0.000 0.409 411 V N 6.732 126.629 119.914 -0.028 0.000 2.450 411 V HA -0.034 4.086 4.120 -0.000 0.000 0.281 411 V C 1.125 177.214 176.094 -0.009 0.000 1.019 411 V CA -0.006 62.283 62.300 -0.018 0.000 1.062 411 V CB 0.542 32.352 31.823 -0.023 0.000 0.979 411 V HN 0.823 nan 8.190 nan 0.000 0.477 412 I N 2.501 123.070 120.570 -0.001 0.000 2.731 412 I HA 0.217 4.387 4.170 -0.000 0.000 0.260 412 I C 0.792 176.910 176.117 0.002 0.000 1.138 412 I CA 1.109 62.411 61.300 0.004 0.000 1.461 412 I CB -0.244 37.763 38.000 0.011 0.000 1.128 412 I HN 0.761 nan 8.210 nan 0.000 0.438 416 S N 1.645 117.346 115.700 0.000 0.000 4.155 416 S HA -0.325 4.145 4.470 -0.000 0.000 0.552 416 S C 1.210 175.810 174.600 0.000 0.000 1.869 416 S CA 1.517 59.717 58.200 0.001 0.000 4.246 416 S CB -0.596 62.605 63.200 0.002 0.000 0.245 416 S HN 0.462 nan 8.310 nan 0.000 0.461 417 K N 3.027 123.428 120.400 0.002 0.000 2.393 417 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 417 K C 0.841 177.442 176.600 0.002 0.000 1.026 417 K CA 0.384 56.672 56.287 0.002 0.000 1.064 417 K CB 0.178 32.681 32.500 0.005 0.000 0.833 417 K HN 0.549 nan 8.250 nan 0.000 0.521 418 R N -0.292 120.208 120.500 0.001 0.000 2.778 418 R HA 0.406 4.746 4.340 -0.000 0.000 0.277 418 R C -0.671 175.626 176.300 -0.005 0.000 0.977 418 R CA -0.713 55.386 56.100 -0.000 0.000 0.950 418 R CB 0.861 31.164 30.300 0.004 0.000 1.165 418 R HN -0.158 nan 8.270 nan 0.000 0.474 419 I N 2.260 122.823 120.570 -0.010 0.000 2.556 419 I HA -0.056 4.113 4.170 -0.000 0.000 0.284 419 I C 0.740 176.852 176.117 -0.009 0.000 1.114 419 I CA 0.313 61.605 61.300 -0.013 0.000 1.418 419 I CB 1.031 39.017 38.000 -0.023 0.000 1.394 419 I HN 0.837 nan 8.210 nan 0.000 0.552 420 D N 4.034 124.431 120.400 -0.005 0.000 2.269 420 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 420 D C 0.177 176.477 176.300 0.000 0.000 0.962 420 D CA 1.171 55.170 54.000 -0.002 0.000 0.884 420 D CB 0.459 41.260 40.800 0.001 0.000 1.023 420 D HN 0.214 nan 8.370 nan 0.000 0.484 421 K N -0.225 120.175 120.400 0.001 0.000 2.501 421 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 421 K C -1.789 174.814 176.600 0.006 0.000 0.934 421 K CA -0.797 55.494 56.287 0.007 0.000 0.797 421 K CB 2.276 34.784 32.500 0.013 0.000 1.270 421 K HN -0.157 nan 8.250 nan 0.000 0.431 422 V N 4.066 123.986 119.914 0.010 0.000 2.604 422 V HA 0.507 4.626 4.120 -0.000 0.000 0.305 422 V C -0.954 175.165 176.094 0.042 0.000 1.043 422 V CA -1.081 61.226 62.300 0.013 0.000 0.888 422 V CB 1.670 33.490 31.823 -0.005 0.000 0.995 422 V HN 0.679 nan 8.190 nan 0.000 0.429 423 L N 4.596 125.848 121.223 0.049 0.000 2.257 423 L HA 0.819 5.159 4.340 -0.000 0.000 0.290 423 L C 0.255 177.198 176.870 0.122 0.000 1.044 423 L CA -0.054 54.837 54.840 0.085 0.000 0.810 423 L CB 0.704 42.803 42.059 0.067 0.000 1.193 423 L HN 0.775 nan 8.230 nan 0.000 0.425 424 A N 3.764 126.699 122.820 0.193 0.000 2.271 424 A HA 0.787 5.107 4.320 -0.000 0.000 0.317 424 A C -0.271 177.628 177.584 0.524 0.000 1.245 424 A CA -0.356 51.863 52.037 0.304 0.000 0.857 424 A CB 0.521 19.603 19.000 0.137 0.000 1.175 424 A HN 0.704 nan 8.150 nan 0.000 0.512 425 T N 2.599 117.478 114.554 0.543 0.000 2.861 425 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 425 T C -0.263 174.538 174.700 0.170 0.000 1.003 425 T CA -0.576 61.749 62.100 0.375 0.000 0.977 425 T CB 1.245 70.222 68.868 0.181 0.000 0.996 425 T HN 0.648 nan 8.240 nan 0.000 0.448 426 K N 2.097 122.358 120.400 -0.232 0.000 2.382 426 K HA 0.278 4.598 4.320 -0.000 0.000 0.275 426 K C -0.103 176.343 176.600 -0.257 0.000 1.009 426 K CA -0.093 55.812 56.287 -0.637 0.000 0.970 426 K CB 0.422 32.550 32.500 -0.621 0.000 0.934 426 K HN 0.489 nan 8.250 nan 0.000 0.479 427 I N 3.794 124.216 120.570 -0.246 0.000 2.379 427 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 427 I C -0.390 175.656 176.117 -0.117 0.000 1.063 427 I CA 0.426 61.670 61.300 -0.094 0.000 1.351 427 I CB 0.190 38.174 38.000 -0.027 0.000 1.410 427 I HN 0.735 nan 8.210 nan 0.000 0.505 428 D N 0.000 120.356 120.400 -0.073 0.000 6.856 428 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 428 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 428 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683