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_J 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 58.196 58.200 -0.007 0.000 1.107 343 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 344 N N 0.010 118.705 118.700 -0.009 0.000 3.667 344 N HA 0.763 5.503 4.740 -0.000 0.000 0.347 344 N C -1.217 174.296 175.510 0.005 0.000 1.550 344 N CA -0.775 52.269 53.050 -0.010 0.000 0.731 344 N CB 0.936 39.429 38.487 0.009 0.000 2.741 344 N HN 0.167 nan 8.380 nan 0.000 0.555 345 A N 0.500 123.351 122.820 0.051 0.000 2.437 345 A HA 0.618 4.938 4.320 -0.000 0.000 0.293 345 A C -1.472 176.305 177.584 0.322 0.000 1.038 345 A CA -0.599 51.528 52.037 0.150 0.000 0.708 345 A CB 1.484 20.453 19.000 -0.052 0.000 1.251 345 A HN 0.761 nan 8.150 nan 0.000 0.409 346 V N 2.234 122.364 119.914 0.360 0.000 2.656 346 V HA 0.695 4.815 4.120 -0.000 0.000 0.307 346 V C -0.541 175.594 176.094 0.069 0.000 1.051 346 V CA -0.449 61.983 62.300 0.220 0.000 0.893 346 V CB 1.641 33.517 31.823 0.089 0.000 0.999 346 V HN 1.040 nan 8.190 nan 0.000 0.426 347 Q N 4.982 124.568 119.800 -0.356 0.000 2.256 347 Q HA 0.527 4.867 4.340 -0.000 0.000 0.254 347 Q C 0.007 175.775 176.000 -0.386 0.000 0.916 347 Q CA -0.619 54.680 55.803 -0.839 0.000 0.932 347 Q CB 1.246 29.160 28.738 -1.373 0.000 1.207 347 Q HN 0.854 nan 8.270 nan 0.000 0.426 348 R N 1.700 122.021 120.500 -0.298 0.000 2.652 348 R HA 0.071 4.411 4.340 -0.000 0.000 0.271 348 R C 0.889 177.092 176.300 -0.162 0.000 1.129 348 R CA -0.663 55.340 56.100 -0.161 0.000 1.200 348 R CB 0.414 30.660 30.300 -0.091 0.000 1.146 348 R HN 0.671 nan 8.270 nan 0.000 0.581 349 E N 1.221 121.361 120.200 -0.100 0.000 2.204 349 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 349 E C 0.843 177.398 176.600 -0.074 0.000 0.989 349 E CA 1.202 57.553 56.400 -0.082 0.000 0.824 349 E CB -0.168 29.500 29.700 -0.053 0.000 0.756 349 E HN 0.590 nan 8.360 nan 0.000 0.477 350 D N -0.782 119.578 120.400 -0.067 0.000 2.336 350 D HA 0.060 4.700 4.640 -0.000 0.000 0.229 350 D C 1.308 177.572 176.300 -0.060 0.000 1.061 350 D CA 0.715 54.686 54.000 -0.048 0.000 0.875 350 D CB 0.092 40.877 40.800 -0.025 0.000 0.904 350 D HN 0.161 nan 8.370 nan 0.000 0.525 351 G N 0.039 108.767 108.800 -0.121 0.000 2.217 351 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 351 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 351 G C 0.519 175.305 174.900 -0.189 0.000 0.990 351 G CA 0.403 45.407 45.100 -0.160 0.000 0.627 351 G HN 0.849 nan 8.290 nan 0.000 0.522 352 S N -0.817 114.831 115.700 -0.086 0.000 2.600 352 S HA 0.555 5.025 4.470 -0.000 0.000 0.265 352 S C -0.245 174.277 174.600 -0.131 0.000 1.325 352 S CA 0.003 58.231 58.200 0.046 0.000 1.002 352 S CB 1.023 64.286 63.200 0.106 0.000 0.921 352 S HN 0.535 nan 8.310 nan 0.000 0.554 353 W N 0.455 121.821 121.300 0.110 0.000 2.587 353 W HA 0.565 5.225 4.660 -0.000 0.000 0.324 353 W C -0.857 175.668 176.519 0.011 0.000 1.040 353 W CA -0.868 56.496 57.345 0.031 0.000 1.222 353 W CB 1.412 30.844 29.460 -0.047 0.000 1.381 353 W HN 0.490 nan 8.180 nan 0.000 0.483 354 L N 5.061 126.433 121.223 0.248 0.000 2.257 354 L HA 0.466 4.806 4.340 -0.000 0.000 0.290 354 L C -0.397 176.572 176.870 0.165 0.000 1.044 354 L CA -0.547 54.386 54.840 0.155 0.000 0.810 354 L CB 0.201 42.314 42.059 0.089 0.000 1.193 354 L HN 0.239 nan 8.230 nan 0.000 0.425 355 L N 3.000 124.280 121.223 0.096 0.000 2.322 355 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 355 L C 0.113 176.990 176.870 0.011 0.000 1.014 355 L CA -0.637 54.223 54.840 0.033 0.000 0.815 355 L CB 1.916 43.952 42.059 -0.038 0.000 1.247 355 L HN 0.529 nan 8.230 nan 0.000 0.421 356 D N 1.986 122.388 120.400 0.004 0.000 2.424 356 D HA 0.010 4.650 4.640 -0.000 0.000 0.244 356 D C 1.084 177.374 176.300 -0.016 0.000 1.134 356 D CA 0.290 54.289 54.000 -0.001 0.000 0.881 356 D CB 2.144 42.944 40.800 0.000 0.000 1.191 356 D HN 0.753 nan 8.370 nan 0.000 0.445 357 G N 3.186 111.979 108.800 -0.012 0.000 2.479 357 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 357 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 357 G C 1.270 176.162 174.900 -0.014 0.000 1.115 357 G CA 0.151 45.240 45.100 -0.018 0.000 0.757 357 G HN 0.443 nan 8.290 nan 0.000 0.560 358 L N 0.287 121.505 121.223 -0.009 0.000 2.591 358 L HA 0.419 4.759 4.340 -0.000 0.000 0.228 358 L C 1.287 178.152 176.870 -0.009 0.000 1.133 358 L CA -0.708 54.130 54.840 -0.003 0.000 0.880 358 L CB -0.445 41.612 42.059 -0.002 0.000 1.033 358 L HN 0.197 nan 8.230 nan 0.000 0.450 359 I N 1.021 121.576 120.570 -0.024 0.000 2.741 359 I HA -0.015 4.155 4.170 -0.000 0.000 0.288 359 I C 0.853 176.952 176.117 -0.030 0.000 1.192 359 I CA -0.158 61.118 61.300 -0.040 0.000 1.426 359 I CB 0.561 38.518 38.000 -0.071 0.000 1.367 359 I HN 0.187 nan 8.210 nan 0.000 0.563 360 A N 6.310 129.114 122.820 -0.027 0.000 2.313 360 A HA 0.249 4.569 4.320 -0.000 0.000 0.261 360 A C 1.141 178.706 177.584 -0.032 0.000 1.090 360 A CA -0.503 51.528 52.037 -0.011 0.000 0.807 360 A CB 0.887 19.880 19.000 -0.012 0.000 1.055 360 A HN 0.711 nan 8.150 nan 0.000 0.492 361 V N 1.549 121.450 119.914 -0.022 0.000 2.287 361 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 361 V C -0.455 175.605 176.094 -0.057 0.000 1.053 361 V CA 2.778 65.053 62.300 -0.042 0.000 1.027 361 V CB -1.682 30.103 31.823 -0.064 0.000 0.646 361 V HN 0.805 nan 8.190 nan 0.000 0.447 362 P HA -0.180 nan 4.420 nan 0.000 0.214 362 P C 1.736 178.994 177.300 -0.069 0.000 1.163 362 P CA 1.500 64.569 63.100 -0.052 0.000 0.889 362 P CB -0.010 31.665 31.700 -0.042 0.000 0.790 363 E N -0.932 119.222 120.200 -0.077 0.000 2.077 363 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 363 E C 1.887 178.391 176.600 -0.160 0.000 0.989 363 E CA 0.848 57.184 56.400 -0.106 0.000 0.800 363 E CB -0.561 29.082 29.700 -0.095 0.000 0.746 363 E HN 0.031 nan 8.360 nan 0.000 0.452 364 L N 1.765 122.898 121.223 -0.150 0.000 1.989 364 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 364 L C 2.005 178.749 176.870 -0.209 0.000 1.071 364 L CA 1.932 56.651 54.840 -0.200 0.000 0.749 364 L CB -0.291 41.677 42.059 -0.152 0.000 0.890 364 L HN -0.061 nan 8.230 nan 0.000 0.431 365 K N -0.715 119.611 120.400 -0.123 0.000 2.147 365 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 365 K C 1.741 178.286 176.600 -0.092 0.000 1.049 365 K CA 1.694 57.937 56.287 -0.074 0.000 0.936 365 K CB -0.321 32.168 32.500 -0.019 0.000 0.722 365 K HN 0.403 nan 8.250 nan 0.000 0.446 366 D N 0.042 120.373 120.400 -0.114 0.000 2.162 366 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 366 D C 1.711 177.901 176.300 -0.182 0.000 0.967 366 D CA 1.062 54.997 54.000 -0.108 0.000 0.840 366 D CB 0.065 40.817 40.800 -0.081 0.000 0.972 366 D HN 0.071 nan 8.370 nan 0.000 0.482 367 T N 0.076 114.433 114.554 -0.328 0.000 2.708 367 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 367 T C 1.757 176.078 174.700 -0.631 0.000 1.037 367 T CA 0.723 62.461 62.100 -0.604 0.000 1.146 367 T CB -0.082 68.272 68.868 -0.857 0.000 0.865 367 T HN 0.141 nan 8.240 nan 0.000 0.435 368 L N 0.234 121.119 121.223 -0.563 0.000 2.607 368 L HA 0.296 4.636 4.340 -0.000 0.000 0.228 368 L C 1.568 178.436 176.870 -0.004 0.000 1.123 368 L CA 0.049 54.521 54.840 -0.613 0.000 0.890 368 L CB -0.386 41.037 42.059 -1.060 0.000 1.103 368 L HN 0.476 nan 8.230 nan 0.000 0.468 369 G N 1.771 110.579 108.800 0.013 0.000 2.338 369 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 369 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 369 G C 0.046 175.045 174.900 0.165 0.000 1.040 369 G CA -0.014 45.158 45.100 0.119 0.000 1.004 369 G HN 0.255 nan 8.290 nan 0.000 0.509 370 L N -0.960 120.334 121.223 0.118 0.000 2.371 370 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 370 L C 1.917 178.875 176.870 0.146 0.000 1.124 370 L CA -0.774 54.177 54.840 0.184 0.000 0.816 370 L CB 0.869 43.065 42.059 0.228 0.000 1.129 370 L HN 0.261 nan 8.230 nan 0.000 0.448 371 R N 1.719 122.310 120.500 0.151 0.000 2.075 371 R HA 0.131 4.471 4.340 -0.000 0.000 0.226 371 R C 0.312 176.698 176.300 0.143 0.000 1.114 371 R CA 1.129 57.297 56.100 0.113 0.000 0.972 371 R CB 0.302 30.648 30.300 0.077 0.000 0.869 371 R HN 0.833 nan 8.270 nan 0.000 0.437 372 A N -0.446 122.526 122.820 0.252 0.000 2.583 372 A HA 0.537 4.857 4.320 -0.000 0.000 0.289 372 A C -1.134 176.714 177.584 0.440 0.000 1.151 372 A CA -0.497 51.710 52.037 0.283 0.000 0.695 372 A CB 1.521 20.693 19.000 0.286 0.000 1.290 372 A HN 0.059 nan 8.150 nan 0.000 0.419 373 V N -2.341 117.685 119.914 0.186 0.000 3.001 373 V HA 0.853 4.973 4.120 -0.000 0.000 0.314 373 V C -2.912 173.002 176.094 -0.300 0.000 1.099 373 V CA -2.574 59.618 62.300 -0.181 0.000 0.989 373 V CB 1.609 33.310 31.823 -0.203 0.000 1.040 373 V HN 0.745 nan 8.190 nan 0.000 0.434 374 P HA 0.174 nan 4.420 nan 0.000 0.268 374 P C -0.272 176.692 177.300 -0.561 0.000 1.205 374 P CA 0.642 63.388 63.100 -0.590 0.000 0.771 374 P CB 0.365 31.578 31.700 -0.811 0.000 0.858 375 E N 0.138 120.068 120.200 -0.451 0.000 2.476 375 E HA -0.245 4.105 4.350 -0.000 0.000 0.251 375 E C 0.996 177.372 176.600 -0.374 0.000 1.130 375 E CA 1.074 57.217 56.400 -0.429 0.000 0.736 375 E CB -1.999 27.290 29.700 -0.686 0.000 1.298 375 E HN 0.759 nan 8.360 nan 0.000 0.400 376 E N 0.892 120.936 120.200 -0.259 0.000 2.070 376 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 376 E C 0.741 177.194 176.600 -0.246 0.000 1.004 376 E CA 1.456 57.708 56.400 -0.247 0.000 0.805 376 E CB 0.179 29.806 29.700 -0.123 0.000 0.744 376 E HN 0.249 nan 8.360 nan 0.000 0.451 377 E N -0.172 119.923 120.200 -0.175 0.000 2.411 377 E HA 0.070 4.420 4.350 -0.000 0.000 0.228 377 E C -0.036 176.472 176.600 -0.155 0.000 1.169 377 E CA 0.023 56.334 56.400 -0.149 0.000 1.421 377 E CB 0.686 30.332 29.700 -0.091 0.000 1.333 377 E HN 0.288 nan 8.360 nan 0.000 0.434 378 K N -0.927 119.340 120.400 -0.223 0.000 2.440 378 K HA 0.185 4.505 4.320 -0.000 0.000 0.207 378 K C 0.978 177.445 176.600 -0.221 0.000 1.112 378 K CA 0.276 56.449 56.287 -0.190 0.000 1.036 378 K CB 1.219 33.614 32.500 -0.175 0.000 0.935 378 K HN 0.176 nan 8.250 nan 0.000 0.564 379 G N 1.851 110.450 108.800 -0.334 0.000 2.246 379 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.273 379 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.273 379 G C 0.686 175.340 174.900 -0.410 0.000 1.055 379 G CA 0.352 45.226 45.100 -0.378 0.000 0.851 379 G HN 0.121 nan 8.290 nan 0.000 0.500 380 V N -1.161 118.464 119.914 -0.481 0.000 2.548 380 V HA 0.226 4.346 4.120 -0.000 0.000 0.249 380 V C 1.047 177.016 176.094 -0.209 0.000 1.055 380 V CA 2.178 64.316 62.300 -0.270 0.000 1.065 380 V CB -0.774 30.917 31.823 -0.221 0.000 0.681 380 V HN 1.012 nan 8.190 nan 0.000 0.462 381 Y N -3.010 117.014 120.300 -0.460 0.000 2.670 381 Y HA 0.674 5.224 4.550 0.000 0.000 0.334 381 Y C -0.206 175.305 175.900 -0.648 0.000 1.185 381 Y CA -1.469 56.400 58.100 -0.384 0.000 1.053 381 Y CB 1.026 39.367 38.460 -0.198 0.000 1.298 381 Y HN 0.050 nan 8.280 nan 0.000 0.459 382 H N -1.072 118.041 119.070 0.072 0.000 3.398 382 H HA 0.448 5.004 4.556 -0.000 0.000 0.260 382 H C -0.806 174.555 175.328 0.055 0.000 1.189 382 H CA 0.021 56.055 56.048 -0.023 0.000 1.145 382 H CB 1.447 31.180 29.762 -0.049 0.000 1.599 382 H HN 0.747 nan 8.280 nan 0.000 0.615 383 T N 0.369 115.066 114.554 0.238 0.000 2.916 383 T HA 0.100 4.450 4.350 -0.000 0.000 0.305 383 T C 0.636 175.368 174.700 0.052 0.000 1.119 383 T CA -0.642 61.529 62.100 0.117 0.000 1.008 383 T CB 1.996 70.922 68.868 0.096 0.000 1.129 383 T HN 0.040 nan 8.240 nan 0.000 0.480 384 L N 3.018 124.229 121.223 -0.020 0.000 2.043 384 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 384 L C 2.498 179.302 176.870 -0.110 0.000 1.075 384 L CA 2.411 57.197 54.840 -0.091 0.000 0.752 384 L CB -0.848 41.159 42.059 -0.087 0.000 0.891 384 L HN 0.704 nan 8.230 nan 0.000 0.432 385 S N -0.626 115.039 115.700 -0.058 0.000 2.359 385 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 385 S C 1.318 175.874 174.600 -0.073 0.000 1.035 385 S CA 0.774 58.943 58.200 -0.051 0.000 1.018 385 S CB -1.030 62.160 63.200 -0.016 0.000 0.876 385 S HN 0.702 nan 8.310 nan 0.000 0.448 391 L N 1.472 122.709 121.223 0.023 0.000 2.083 391 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 391 L C 2.123 178.906 176.870 -0.145 0.000 1.083 391 L CA 1.493 56.295 54.840 -0.064 0.000 0.752 391 L CB -0.734 41.384 42.059 0.097 0.000 0.899 391 L HN 0.091 nan 8.230 nan 0.000 0.433 392 L N -0.723 120.435 121.223 -0.108 0.000 2.179 392 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 392 L C 1.645 178.438 176.870 -0.128 0.000 1.096 392 L CA 0.805 55.593 54.840 -0.086 0.000 0.779 392 L CB -0.666 41.361 42.059 -0.053 0.000 0.922 392 L HN 0.519 nan 8.230 nan 0.000 0.443 393 G N 1.207 109.891 108.800 -0.193 0.000 2.143 393 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 393 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 393 G C 0.257 175.092 174.900 -0.107 0.000 0.991 393 G CA 0.685 45.667 45.100 -0.196 0.000 0.689 393 G HN 0.579 nan 8.290 nan 0.000 0.522 394 R N -2.257 118.198 120.500 -0.076 0.000 2.764 394 R HA 0.671 5.011 4.340 -0.000 0.000 0.276 394 R C -0.488 175.794 176.300 -0.030 0.000 1.021 394 R CA -1.209 54.864 56.100 -0.044 0.000 0.870 394 R CB 0.576 30.854 30.300 -0.037 0.000 1.293 394 R HN 0.337 nan 8.270 nan 0.000 0.469 395 L N 2.245 123.457 121.223 -0.019 0.000 2.513 395 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 395 L C -2.008 174.853 176.870 -0.015 0.000 1.187 395 L CA -1.256 53.577 54.840 -0.012 0.000 0.895 395 L CB 0.575 42.629 42.059 -0.007 0.000 1.147 395 L HN 0.502 nan 8.230 nan 0.000 0.483 396 P HA 0.161 nan 4.420 nan 0.000 0.272 396 P C -1.522 175.771 177.300 -0.012 0.000 1.230 396 P CA -0.308 62.781 63.100 -0.017 0.000 0.788 396 P CB 0.599 32.286 31.700 -0.021 0.000 0.949 397 Q N -0.475 119.319 119.800 -0.011 0.000 2.394 397 Q HA 0.387 4.727 4.340 -0.000 0.000 0.273 397 Q C -0.651 175.345 176.000 -0.007 0.000 1.089 397 Q CA -0.745 55.054 55.803 -0.007 0.000 0.812 397 Q CB 1.472 30.207 28.738 -0.005 0.000 1.353 397 Q HN 0.301 nan 8.270 nan 0.000 0.438 398 T N 1.083 115.635 114.554 -0.005 0.000 2.908 398 T HA 0.261 4.611 4.350 -0.000 0.000 0.301 398 T C 1.129 175.827 174.700 -0.003 0.000 1.019 398 T CA 1.353 63.450 62.100 -0.004 0.000 1.152 398 T CB 0.188 69.055 68.868 -0.001 0.000 0.966 398 T HN 0.956 nan 8.240 nan 0.000 0.540 399 G N 3.127 111.925 108.800 -0.004 0.000 2.234 399 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.235 399 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.235 399 G C -0.042 174.854 174.900 -0.007 0.000 0.997 399 G CA -0.275 44.824 45.100 -0.003 0.000 0.623 399 G HN 0.686 nan 8.290 nan 0.000 0.514 400 D N 1.064 121.457 120.400 -0.011 0.000 2.472 400 D HA 0.403 5.043 4.640 -0.000 0.000 0.237 400 D C 0.720 176.999 176.300 -0.036 0.000 1.141 400 D CA 0.478 54.468 54.000 -0.015 0.000 0.875 400 D CB 0.614 41.404 40.800 -0.017 0.000 1.192 400 D HN 0.221 nan 8.370 nan 0.000 0.450 401 I N 1.487 122.031 120.570 -0.044 0.000 2.465 401 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 401 I C 0.612 176.649 176.117 -0.132 0.000 1.014 401 I CA -0.362 60.862 61.300 -0.126 0.000 1.093 401 I CB 1.599 39.535 38.000 -0.108 0.000 1.267 401 I HN 0.208 nan 8.210 nan 0.000 0.431 402 T N 5.418 119.830 114.554 -0.237 0.000 2.804 402 T HA 0.799 5.149 4.350 -0.000 0.000 0.290 402 T C -1.471 172.994 174.700 -0.391 0.000 1.099 402 T CA -0.259 61.771 62.100 -0.117 0.000 1.011 402 T CB 1.384 70.269 68.868 0.027 0.000 1.291 402 T HN 0.228 nan 8.240 nan 0.000 0.523 403 F N 0.939 120.997 119.950 0.179 0.000 2.599 403 F HA 0.712 5.239 4.527 -0.000 0.000 0.311 403 F C -0.864 175.155 175.800 0.365 0.000 1.076 403 F CA -0.883 57.251 58.000 0.223 0.000 0.937 403 F CB 1.961 41.045 39.000 0.140 0.000 1.282 403 F HN 0.490 nan 8.300 nan 0.000 0.460 404 W N 4.157 125.655 121.300 0.330 0.000 3.544 404 W HA 0.333 4.993 4.660 -0.000 0.000 0.326 404 W C -0.503 176.193 176.519 0.295 0.000 1.137 404 W CA -0.504 56.996 57.345 0.258 0.000 1.252 404 W CB 1.688 31.257 29.460 0.182 0.000 1.302 404 W HN 0.836 nan 8.180 nan 0.000 0.467 405 E N 1.785 121.579 120.200 -0.676 0.000 3.374 405 E HA -0.374 3.976 4.350 -0.000 0.000 0.375 405 E C 0.327 176.873 176.600 -0.089 0.000 1.535 405 E CA 1.736 57.895 56.400 -0.402 0.000 1.664 405 E CB -0.990 28.529 29.700 -0.301 0.000 1.707 405 E HN 0.602 nan 8.360 nan 0.000 0.469 406 N N 0.327 118.995 118.700 -0.053 0.000 2.451 406 N HA 0.138 4.878 4.740 -0.000 0.000 0.264 406 N C -1.245 174.090 175.510 -0.292 0.000 1.167 406 N CA -0.037 52.919 53.050 -0.157 0.000 0.898 406 N CB 0.190 38.539 38.487 -0.229 0.000 1.176 406 N HN 0.143 nan 8.380 nan 0.000 0.507 407 W N 1.136 122.520 121.300 0.140 0.000 2.532 407 W HA 0.393 5.053 4.660 -0.000 0.000 0.321 407 W C 0.431 177.052 176.519 0.169 0.000 1.037 407 W CA -0.880 56.559 57.345 0.156 0.000 1.220 407 W CB 1.154 30.704 29.460 0.150 0.000 1.361 407 W HN -0.191 nan 8.180 nan 0.000 0.468 408 R N 3.883 124.560 120.500 0.295 0.000 2.308 408 R HA 0.559 4.899 4.340 -0.000 0.000 0.305 408 R C -1.101 175.198 176.300 -0.002 0.000 1.053 408 R CA -0.302 55.766 56.100 -0.053 0.000 0.957 408 R CB 0.429 30.727 30.300 -0.004 0.000 1.022 408 R HN 0.657 nan 8.270 nan 0.000 0.461 409 L N 3.986 125.107 121.223 -0.169 0.000 2.349 409 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 409 L C -0.420 176.383 176.870 -0.110 0.000 0.996 409 L CA -0.515 54.292 54.840 -0.055 0.000 0.825 409 L CB 1.877 43.928 42.059 -0.013 0.000 1.243 409 L HN 0.656 nan 8.230 nan 0.000 0.412 410 E N 2.679 122.850 120.200 -0.049 0.000 2.176 410 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 410 E C -1.164 175.423 176.600 -0.022 0.000 0.893 410 E CA -0.815 55.558 56.400 -0.046 0.000 0.761 410 E CB 2.236 31.920 29.700 -0.026 0.000 1.133 410 E HN 0.320 nan 8.360 nan 0.000 0.409 411 V N 7.269 127.168 119.914 -0.025 0.000 2.421 411 V HA 0.017 4.137 4.120 -0.000 0.000 0.271 411 V C 1.166 177.256 176.094 -0.006 0.000 1.031 411 V CA 0.447 62.738 62.300 -0.015 0.000 1.032 411 V CB 0.049 31.861 31.823 -0.017 0.000 1.009 411 V HN 0.679 nan 8.190 nan 0.000 0.477 412 I N 0.194 120.764 120.570 -0.000 0.000 4.070 412 I HA 0.535 4.705 4.170 -0.000 0.000 0.328 412 I C 0.481 176.601 176.117 0.004 0.000 1.298 412 I CA 0.279 61.581 61.300 0.004 0.000 1.173 412 I CB 0.616 38.623 38.000 0.011 0.000 1.051 412 I HN 0.597 nan 8.210 nan 0.000 0.409 416 S N 1.327 117.028 115.700 0.002 0.000 3.641 416 S HA -0.262 4.208 4.470 -0.000 0.000 0.346 416 S C 0.523 175.124 174.600 0.003 0.000 1.074 416 S CA 1.292 59.493 58.200 0.002 0.000 1.026 416 S CB -0.948 62.253 63.200 0.002 0.000 0.908 416 S HN 0.657 nan 8.310 nan 0.000 0.479 417 K N -2.109 118.292 120.400 0.002 0.000 3.281 417 K HA -0.267 4.053 4.320 -0.000 0.000 0.295 417 K C 0.155 176.757 176.600 0.002 0.000 1.233 417 K CA 1.748 58.036 56.287 0.002 0.000 0.866 417 K CB -1.292 31.210 32.500 0.003 0.000 1.265 417 K HN 0.910 nan 8.250 nan 0.000 0.482 418 R N -0.396 120.105 120.500 0.002 0.000 2.855 418 R HA 0.560 4.900 4.340 -0.000 0.000 0.266 418 R C -0.524 175.774 176.300 -0.002 0.000 1.034 418 R CA -1.053 55.048 56.100 0.001 0.000 0.944 418 R CB 1.028 31.331 30.300 0.005 0.000 1.219 418 R HN 0.003 nan 8.270 nan 0.000 0.474 419 I N 1.936 122.502 120.570 -0.007 0.000 2.452 419 I HA -0.011 4.159 4.170 -0.000 0.000 0.287 419 I C 0.435 176.548 176.117 -0.006 0.000 1.079 419 I CA 0.315 61.609 61.300 -0.010 0.000 1.387 419 I CB 1.022 39.010 38.000 -0.019 0.000 1.404 419 I HN 0.805 nan 8.210 nan 0.000 0.522 420 D N 4.581 124.979 120.400 -0.003 0.000 2.324 420 D HA 0.026 4.666 4.640 -0.000 0.000 0.212 420 D C 0.231 176.531 176.300 0.001 0.000 0.984 420 D CA 0.890 54.889 54.000 -0.000 0.000 0.885 420 D CB 0.504 41.305 40.800 0.002 0.000 0.996 420 D HN 0.317 nan 8.370 nan 0.000 0.505 421 K N -0.364 120.037 120.400 0.001 0.000 2.543 421 K HA 0.532 4.852 4.320 -0.000 0.000 0.255 421 K C -2.005 174.599 176.600 0.006 0.000 0.934 421 K CA -0.740 55.552 56.287 0.008 0.000 0.810 421 K CB 2.216 34.724 32.500 0.014 0.000 1.315 421 K HN -0.201 nan 8.250 nan 0.000 0.433 422 V N 4.133 124.054 119.914 0.011 0.000 2.588 422 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 422 V C -1.090 175.027 176.094 0.039 0.000 1.042 422 V CA -0.983 61.323 62.300 0.010 0.000 0.877 422 V CB 1.625 33.442 31.823 -0.010 0.000 0.996 422 V HN 0.715 nan 8.190 nan 0.000 0.425 423 L N 4.901 126.150 121.223 0.045 0.000 2.257 423 L HA 0.831 5.171 4.340 -0.000 0.000 0.290 423 L C 0.271 177.210 176.870 0.114 0.000 1.044 423 L CA 0.099 54.987 54.840 0.080 0.000 0.810 423 L CB 0.869 42.965 42.059 0.062 0.000 1.193 423 L HN 0.772 nan 8.230 nan 0.000 0.425 424 A N 3.677 126.611 122.820 0.190 0.000 2.271 424 A HA 0.779 5.099 4.320 -0.000 0.000 0.317 424 A C -0.358 177.531 177.584 0.508 0.000 1.245 424 A CA -0.397 51.818 52.037 0.296 0.000 0.857 424 A CB 0.569 19.642 19.000 0.122 0.000 1.175 424 A HN 0.699 nan 8.150 nan 0.000 0.512 425 T N 2.277 117.135 114.554 0.506 0.000 2.848 425 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 425 T C -0.203 174.605 174.700 0.180 0.000 0.995 425 T CA -0.565 61.745 62.100 0.349 0.000 0.970 425 T CB 1.339 70.307 68.868 0.165 0.000 0.976 425 T HN 0.613 nan 8.240 nan 0.000 0.441 426 K N 2.633 122.918 120.400 -0.192 0.000 2.401 426 K HA 0.333 4.653 4.320 -0.000 0.000 0.278 426 K C -0.729 175.695 176.600 -0.294 0.000 1.018 426 K CA -0.221 55.649 56.287 -0.694 0.000 0.981 426 K CB 0.046 32.103 32.500 -0.739 0.000 0.933 426 K HN 0.501 nan 8.250 nan 0.000 0.477 427 I N 5.845 126.249 120.570 -0.278 0.000 2.306 427 I HA 0.086 4.256 4.170 -0.000 0.000 0.288 427 I C -0.115 175.910 176.117 -0.154 0.000 1.036 427 I CA -0.530 60.696 61.300 -0.123 0.000 1.221 427 I CB 0.544 38.523 38.000 -0.036 0.000 1.385 427 I HN 0.855 nan 8.210 nan 0.000 0.472 428 D N 0.000 120.331 120.400 -0.115 0.000 6.856 428 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 428 D CA 0.000 53.938 54.000 -0.103 0.000 0.868 428 D CB 0.000 40.757 40.800 -0.071 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683