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_B 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 0.000 174.597 174.600 -0.005 0.000 1.055 343 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 343 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 344 N N 0.605 119.308 118.700 0.004 0.000 2.453 344 N HA 0.884 5.624 4.740 0.000 0.000 0.290 344 N C -1.417 174.114 175.510 0.036 0.000 1.250 344 N CA -0.522 52.541 53.050 0.021 0.000 0.815 344 N CB 1.935 40.441 38.487 0.032 0.000 1.381 344 N HN 0.895 nan 8.380 nan 0.000 0.510 345 A N 0.540 123.410 122.820 0.084 0.000 2.375 345 A HA 0.570 4.890 4.320 0.000 0.000 0.295 345 A C -1.404 176.375 177.584 0.325 0.000 1.066 345 A CA -0.651 51.501 52.037 0.191 0.000 0.722 345 A CB 0.749 19.796 19.000 0.079 0.000 1.206 345 A HN 0.489 nan 8.150 nan 0.000 0.435 346 V N 2.496 122.591 119.914 0.302 0.000 2.540 346 V HA 0.612 4.732 4.120 0.000 0.000 0.302 346 V C -0.414 175.667 176.094 -0.022 0.000 1.035 346 V CA -0.435 61.955 62.300 0.151 0.000 0.873 346 V CB 1.541 33.396 31.823 0.053 0.000 0.992 346 V HN 1.001 nan 8.190 nan 0.000 0.428 347 Q N 4.444 123.990 119.800 -0.423 0.000 2.230 347 Q HA 0.560 4.900 4.340 0.000 0.000 0.248 347 Q C -0.388 175.373 176.000 -0.399 0.000 0.915 347 Q CA -0.638 54.657 55.803 -0.845 0.000 0.900 347 Q CB 1.376 29.289 28.738 -1.376 0.000 1.229 347 Q HN 0.851 nan 8.270 nan 0.000 0.439 348 R N 1.250 121.554 120.500 -0.326 0.000 2.782 348 R HA 0.195 4.535 4.340 0.000 0.000 0.258 348 R C 0.377 176.587 176.300 -0.150 0.000 1.055 348 R CA -0.790 55.208 56.100 -0.170 0.000 1.065 348 R CB 0.661 30.901 30.300 -0.101 0.000 1.172 348 R HN 0.591 nan 8.270 nan 0.000 0.510 349 E N 1.424 121.568 120.200 -0.093 0.000 2.533 349 E HA -0.134 4.216 4.350 0.000 0.000 0.203 349 E C -0.254 176.312 176.600 -0.057 0.000 1.101 349 E CA 0.938 57.296 56.400 -0.071 0.000 0.894 349 E CB 0.004 29.675 29.700 -0.047 0.000 0.843 349 E HN 0.493 nan 8.360 nan 0.000 0.552 350 D N -2.463 117.899 120.400 -0.062 0.000 2.503 350 D HA 0.143 4.783 4.640 0.000 0.000 0.218 350 D C 1.181 177.453 176.300 -0.047 0.000 1.183 350 D CA 0.406 54.382 54.000 -0.041 0.000 0.827 350 D CB 0.414 41.203 40.800 -0.018 0.000 1.034 350 D HN 0.045 nan 8.370 nan 0.000 0.510 351 G N 0.478 109.215 108.800 -0.105 0.000 2.176 351 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 351 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 351 G C 0.460 175.279 174.900 -0.135 0.000 0.979 351 G CA 0.353 45.373 45.100 -0.134 0.000 0.641 351 G HN 0.867 nan 8.290 nan 0.000 0.530 352 S N -0.788 114.870 115.700 -0.070 0.000 2.603 352 S HA 0.621 5.091 4.470 0.000 0.000 0.268 352 S C -0.221 174.320 174.600 -0.098 0.000 1.317 352 S CA -0.349 57.894 58.200 0.072 0.000 1.012 352 S CB 1.096 64.362 63.200 0.111 0.000 0.926 352 S HN 0.480 nan 8.310 nan 0.000 0.539 353 W N 1.060 122.421 121.300 0.103 0.000 2.478 353 W HA 0.569 5.229 4.660 -0.000 0.000 0.318 353 W C -0.555 175.963 176.519 -0.001 0.000 1.062 353 W CA -0.834 56.523 57.345 0.019 0.000 1.210 353 W CB 1.259 30.680 29.460 -0.065 0.000 1.325 353 W HN 0.537 nan 8.180 nan 0.000 0.496 354 L N 5.082 126.425 121.223 0.200 0.000 2.257 354 L HA 0.526 4.866 4.340 0.000 0.000 0.290 354 L C -0.843 176.115 176.870 0.146 0.000 1.044 354 L CA -0.324 54.593 54.840 0.129 0.000 0.810 354 L CB 0.038 42.139 42.059 0.069 0.000 1.193 354 L HN 0.294 nan 8.230 nan 0.000 0.425 355 L N 4.169 125.445 121.223 0.089 0.000 2.341 355 L HA 0.450 4.790 4.340 0.000 0.000 0.278 355 L C -0.043 176.834 176.870 0.012 0.000 1.005 355 L CA -0.862 54.002 54.840 0.040 0.000 0.818 355 L CB 1.682 43.724 42.059 -0.028 0.000 1.259 355 L HN 0.516 nan 8.230 nan 0.000 0.418 356 D N 1.788 122.192 120.400 0.008 0.000 2.443 356 D HA -0.011 4.629 4.640 0.000 0.000 0.239 356 D C 1.014 177.303 176.300 -0.018 0.000 1.136 356 D CA 0.491 54.490 54.000 -0.002 0.000 0.879 356 D CB 2.070 42.870 40.800 0.000 0.000 1.195 356 D HN 0.771 nan 8.370 nan 0.000 0.443 357 G N 2.993 111.783 108.800 -0.017 0.000 2.471 357 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 357 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 357 G C 1.316 176.204 174.900 -0.020 0.000 1.125 357 G CA 0.050 45.135 45.100 -0.025 0.000 0.775 357 G HN 0.470 nan 8.290 nan 0.000 0.548 358 L N 0.625 121.842 121.223 -0.011 0.000 2.591 358 L HA 0.452 4.792 4.340 0.000 0.000 0.228 358 L C 1.041 177.907 176.870 -0.007 0.000 1.133 358 L CA -0.471 54.368 54.840 -0.003 0.000 0.880 358 L CB -0.179 41.880 42.059 -0.000 0.000 1.033 358 L HN 0.168 nan 8.230 nan 0.000 0.450 359 I N 1.057 121.614 120.570 -0.022 0.000 2.752 359 I HA 0.049 4.219 4.170 0.000 0.000 0.289 359 I C 0.803 176.905 176.117 -0.025 0.000 1.197 359 I CA 0.033 61.312 61.300 -0.034 0.000 1.432 359 I CB 0.521 38.483 38.000 -0.063 0.000 1.359 359 I HN 0.265 nan 8.210 nan 0.000 0.571 360 A N 6.202 129.010 122.820 -0.021 0.000 2.332 360 A HA 0.280 4.600 4.320 0.000 0.000 0.258 360 A C 1.084 178.658 177.584 -0.018 0.000 1.087 360 A CA -0.530 51.505 52.037 -0.004 0.000 0.802 360 A CB 0.958 19.954 19.000 -0.007 0.000 1.042 360 A HN 0.724 nan 8.150 nan 0.000 0.489 361 V N 1.614 121.530 119.914 0.003 0.000 2.287 361 V HA -0.151 3.969 4.120 0.000 0.000 0.248 361 V C -0.536 175.536 176.094 -0.037 0.000 1.053 361 V CA 2.677 64.968 62.300 -0.014 0.000 1.027 361 V CB -1.605 30.209 31.823 -0.016 0.000 0.646 361 V HN 0.808 nan 8.190 nan 0.000 0.447 362 P HA -0.167 nan 4.420 nan 0.000 0.216 362 P C 1.656 178.924 177.300 -0.054 0.000 1.153 362 P CA 1.434 64.511 63.100 -0.038 0.000 0.848 362 P CB 0.042 31.723 31.700 -0.031 0.000 0.787 363 E N -0.598 119.565 120.200 -0.062 0.000 2.106 363 E HA -0.161 4.189 4.350 0.000 0.000 0.192 363 E C 1.877 178.393 176.600 -0.140 0.000 0.984 363 E CA 0.582 56.930 56.400 -0.087 0.000 0.806 363 E CB -0.460 29.196 29.700 -0.074 0.000 0.750 363 E HN 0.018 nan 8.360 nan 0.000 0.458 364 L N 1.663 122.803 121.223 -0.138 0.000 2.042 364 L HA -0.198 4.142 4.340 0.000 0.000 0.210 364 L C 2.024 178.771 176.870 -0.206 0.000 1.076 364 L CA 1.842 56.564 54.840 -0.197 0.000 0.749 364 L CB -0.220 41.747 42.059 -0.153 0.000 0.893 364 L HN -0.040 nan 8.230 nan 0.000 0.432 365 K N -0.558 119.770 120.400 -0.119 0.000 2.097 365 K HA -0.141 4.179 4.320 0.000 0.000 0.205 365 K C 1.768 178.314 176.600 -0.090 0.000 1.050 365 K CA 1.428 57.671 56.287 -0.073 0.000 0.938 365 K CB -0.394 32.094 32.500 -0.020 0.000 0.718 365 K HN 0.410 nan 8.250 nan 0.000 0.442 366 D N 0.545 120.881 120.400 -0.107 0.000 2.097 366 D HA -0.099 4.541 4.640 0.000 0.000 0.195 366 D C 1.916 178.116 176.300 -0.167 0.000 0.989 366 D CA 1.361 55.301 54.000 -0.099 0.000 0.827 366 D CB -0.391 40.359 40.800 -0.084 0.000 0.966 366 D HN 0.115 nan 8.370 nan 0.000 0.456 367 T N 0.861 115.231 114.554 -0.307 0.000 2.746 367 T HA -0.034 4.316 4.350 0.000 0.000 0.267 367 T C 1.948 176.243 174.700 -0.676 0.000 1.039 367 T CA 0.660 62.403 62.100 -0.596 0.000 1.142 367 T CB -0.080 68.310 68.868 -0.796 0.000 0.866 367 T HN 0.127 nan 8.240 nan 0.000 0.444 368 L N 0.201 121.091 121.223 -0.556 0.000 2.607 368 L HA 0.302 4.642 4.340 0.000 0.000 0.228 368 L C 1.678 178.603 176.870 0.092 0.000 1.123 368 L CA 0.091 54.624 54.840 -0.511 0.000 0.890 368 L CB -0.437 41.008 42.059 -1.022 0.000 1.103 368 L HN 0.449 nan 8.230 nan 0.000 0.468 369 G N 1.704 110.526 108.800 0.037 0.000 2.305 369 G HA2 -0.282 3.678 3.960 0.000 0.000 0.287 369 G HA3 -0.282 3.678 3.960 0.000 0.000 0.287 369 G C 0.179 175.176 174.900 0.162 0.000 1.036 369 G CA -0.068 45.104 45.100 0.120 0.000 0.887 369 G HN 0.268 nan 8.290 nan 0.000 0.505 370 L N -1.047 120.250 121.223 0.123 0.000 2.453 370 L HA 0.274 4.614 4.340 0.000 0.000 0.272 370 L C 2.047 179.000 176.870 0.138 0.000 1.182 370 L CA -0.427 54.521 54.840 0.180 0.000 0.858 370 L CB 0.482 42.665 42.059 0.206 0.000 1.120 370 L HN 0.195 nan 8.230 nan 0.000 0.474 371 R N 1.889 122.471 120.500 0.137 0.000 2.153 371 R HA 0.197 4.537 4.340 0.000 0.000 0.218 371 R C 0.252 176.629 176.300 0.128 0.000 1.072 371 R CA 0.795 56.955 56.100 0.100 0.000 0.990 371 R CB 0.265 30.602 30.300 0.063 0.000 0.889 371 R HN 0.827 nan 8.270 nan 0.000 0.452 372 A N -0.332 122.623 122.820 0.225 0.000 2.581 372 A HA 0.540 4.860 4.320 0.000 0.000 0.290 372 A C -1.155 176.698 177.584 0.449 0.000 1.119 372 A CA -0.734 51.464 52.037 0.269 0.000 0.670 372 A CB 1.277 20.433 19.000 0.260 0.000 1.280 372 A HN -0.037 nan 8.150 nan 0.000 0.425 373 V N -2.171 117.873 119.914 0.217 0.000 2.960 373 V HA 0.890 5.010 4.120 0.000 0.000 0.315 373 V C -2.856 173.049 176.094 -0.315 0.000 1.087 373 V CA -2.492 59.734 62.300 -0.124 0.000 0.982 373 V CB 1.611 33.347 31.823 -0.146 0.000 1.039 373 V HN 0.785 nan 8.190 nan 0.000 0.437 374 P HA 0.184 nan 4.420 nan 0.000 0.271 374 P C -0.232 176.721 177.300 -0.578 0.000 1.218 374 P CA 0.509 63.192 63.100 -0.694 0.000 0.780 374 P CB 0.391 31.515 31.700 -0.960 0.000 0.901 375 E N -1.822 118.071 120.200 -0.512 0.000 2.586 375 E HA -0.232 4.118 4.350 0.000 0.000 0.259 375 E C 0.079 176.448 176.600 -0.386 0.000 1.107 375 E CA 0.920 57.040 56.400 -0.467 0.000 0.754 375 E CB -1.836 27.434 29.700 -0.716 0.000 1.335 375 E HN 0.667 nan 8.360 nan 0.000 0.411 376 E N 0.275 120.315 120.200 -0.266 0.000 2.413 376 E HA -0.048 4.302 4.350 0.000 0.000 0.263 376 E C 0.733 177.219 176.600 -0.190 0.000 1.015 376 E CA 0.357 56.621 56.400 -0.227 0.000 0.916 376 E CB 0.415 30.047 29.700 -0.112 0.000 0.947 376 E HN 0.075 nan 8.360 nan 0.000 0.440 377 E N 1.890 121.973 120.200 -0.195 0.000 3.799 377 E HA -0.301 4.049 4.350 0.000 0.000 0.320 377 E C 0.567 177.080 176.600 -0.146 0.000 0.760 377 E CA 1.384 57.701 56.400 -0.139 0.000 1.153 377 E CB -0.889 28.759 29.700 -0.087 0.000 1.589 377 E HN 0.608 nan 8.360 nan 0.000 0.448 378 K N 0.130 120.408 120.400 -0.204 0.000 2.400 378 K HA 0.132 4.452 4.320 0.000 0.000 0.194 378 K C 1.261 177.744 176.600 -0.195 0.000 1.033 378 K CA 0.667 56.849 56.287 -0.175 0.000 1.021 378 K CB 0.276 32.672 32.500 -0.173 0.000 0.808 378 K HN 0.306 nan 8.250 nan 0.000 0.505 379 G N 1.354 109.979 108.800 -0.291 0.000 2.221 379 G HA2 -0.226 3.734 3.960 0.000 0.000 0.265 379 G HA3 -0.226 3.734 3.960 0.000 0.000 0.265 379 G C 0.667 175.336 174.900 -0.386 0.000 1.041 379 G CA 0.316 45.236 45.100 -0.301 0.000 0.807 379 G HN 0.144 nan 8.290 nan 0.000 0.502 380 V N -1.158 118.470 119.914 -0.477 0.000 2.488 380 V HA 0.250 4.370 4.120 0.000 0.000 0.246 380 V C 1.051 177.005 176.094 -0.234 0.000 1.046 380 V CA 2.126 64.262 62.300 -0.273 0.000 1.053 380 V CB -0.748 30.958 31.823 -0.194 0.000 0.679 380 V HN 0.971 nan 8.190 nan 0.000 0.458 381 Y N -3.468 116.554 120.300 -0.464 0.000 2.670 381 Y HA 0.659 5.209 4.550 -0.000 0.000 0.334 381 Y C -0.063 175.440 175.900 -0.661 0.000 1.185 381 Y CA -1.352 56.512 58.100 -0.393 0.000 1.053 381 Y CB 0.979 39.319 38.460 -0.200 0.000 1.298 381 Y HN -0.038 nan 8.280 nan 0.000 0.459 382 H N -0.580 118.549 119.070 0.099 0.000 3.182 382 H HA 0.355 4.911 4.556 0.000 0.000 0.254 382 H C -0.815 174.550 175.328 0.062 0.000 1.197 382 H CA 0.048 56.093 56.048 -0.005 0.000 1.061 382 H CB 1.428 31.166 29.762 -0.040 0.000 1.722 382 H HN 0.730 nan 8.280 nan 0.000 0.662 383 T N 0.822 115.516 114.554 0.234 0.000 2.923 383 T HA 0.104 4.454 4.350 0.000 0.000 0.311 383 T C 0.830 175.556 174.700 0.043 0.000 1.183 383 T CA -0.559 61.608 62.100 0.112 0.000 1.020 383 T CB 2.336 71.260 68.868 0.094 0.000 1.165 383 T HN -0.004 nan 8.240 nan 0.000 0.482 384 L N 3.003 124.209 121.223 -0.029 0.000 2.051 384 L HA -0.053 4.287 4.340 0.000 0.000 0.214 384 L C 2.535 179.330 176.870 -0.126 0.000 1.076 384 L CA 2.645 57.425 54.840 -0.101 0.000 0.758 384 L CB -0.850 41.150 42.059 -0.098 0.000 0.890 384 L HN 0.724 nan 8.230 nan 0.000 0.433 385 S N -0.612 115.043 115.700 -0.075 0.000 2.359 385 S HA -0.044 4.426 4.470 0.000 0.000 0.224 385 S C 1.370 175.912 174.600 -0.096 0.000 1.035 385 S CA 0.733 58.893 58.200 -0.068 0.000 1.018 385 S CB -1.110 62.073 63.200 -0.029 0.000 0.876 385 S HN 0.667 nan 8.310 nan 0.000 0.448 391 L N 1.405 122.690 121.223 0.102 0.000 2.093 391 L HA -0.146 4.194 4.340 0.000 0.000 0.208 391 L C 2.118 178.940 176.870 -0.081 0.000 1.085 391 L CA 1.414 56.283 54.840 0.048 0.000 0.755 391 L CB -0.705 41.435 42.059 0.135 0.000 0.904 391 L HN 0.080 nan 8.230 nan 0.000 0.435 392 L N -0.484 120.693 121.223 -0.077 0.000 2.217 392 L HA -0.023 4.317 4.340 0.000 0.000 0.211 392 L C 1.577 178.371 176.870 -0.128 0.000 1.107 392 L CA 0.788 55.583 54.840 -0.075 0.000 0.783 392 L CB -0.720 41.309 42.059 -0.051 0.000 0.919 392 L HN 0.521 nan 8.230 nan 0.000 0.442 393 G N 1.269 109.944 108.800 -0.208 0.000 2.179 393 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 393 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 393 G C 0.224 175.045 174.900 -0.131 0.000 1.010 393 G CA 0.709 45.671 45.100 -0.230 0.000 0.736 393 G HN 0.602 nan 8.290 nan 0.000 0.513 394 R N -2.777 117.667 120.500 -0.093 0.000 2.774 394 R HA 0.586 4.926 4.340 0.000 0.000 0.279 394 R C -0.653 175.622 176.300 -0.042 0.000 1.022 394 R CA -1.255 54.811 56.100 -0.057 0.000 0.855 394 R CB 0.315 30.586 30.300 -0.047 0.000 1.279 394 R HN 0.682 nan 8.270 nan 0.000 0.485 395 L N 2.271 123.478 121.223 -0.028 0.000 2.628 395 L HA 0.219 4.559 4.340 0.000 0.000 0.274 395 L C -2.229 174.628 176.870 -0.023 0.000 1.209 395 L CA -0.731 54.097 54.840 -0.021 0.000 0.930 395 L CB -0.174 41.876 42.059 -0.014 0.000 1.183 395 L HN 0.525 nan 8.230 nan 0.000 0.492 396 P HA 0.209 nan 4.420 nan 0.000 0.272 396 P C -1.392 175.897 177.300 -0.018 0.000 1.230 396 P CA -0.296 62.789 63.100 -0.025 0.000 0.788 396 P CB 0.550 32.231 31.700 -0.031 0.000 0.949 397 Q N -0.379 119.411 119.800 -0.016 0.000 2.423 397 Q HA 0.373 4.713 4.340 0.000 0.000 0.278 397 Q C -0.668 175.325 176.000 -0.011 0.000 1.097 397 Q CA -0.856 54.940 55.803 -0.011 0.000 0.809 397 Q CB 1.434 30.167 28.738 -0.008 0.000 1.391 397 Q HN 0.274 nan 8.270 nan 0.000 0.428 398 T N 0.962 115.511 114.554 -0.008 0.000 2.867 398 T HA 0.267 4.617 4.350 0.000 0.000 0.297 398 T C 1.039 175.736 174.700 -0.005 0.000 0.989 398 T CA 1.512 63.608 62.100 -0.007 0.000 1.159 398 T CB 0.107 68.972 68.868 -0.004 0.000 0.928 398 T HN 0.950 nan 8.240 nan 0.000 0.538 399 G N 3.488 112.284 108.800 -0.006 0.000 2.238 399 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 399 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 399 G C -0.069 174.827 174.900 -0.006 0.000 0.996 399 G CA -0.452 44.647 45.100 -0.002 0.000 0.632 399 G HN 0.646 nan 8.290 nan 0.000 0.503 400 D N 1.143 121.535 120.400 -0.013 0.000 2.382 400 D HA 0.519 5.159 4.640 0.000 0.000 0.245 400 D C 0.526 176.800 176.300 -0.043 0.000 1.120 400 D CA 0.316 54.304 54.000 -0.019 0.000 0.890 400 D CB 0.815 41.602 40.800 -0.021 0.000 1.201 400 D HN 0.207 nan 8.370 nan 0.000 0.433 401 I N 1.345 121.883 120.570 -0.053 0.000 2.498 401 I HA 0.261 4.431 4.170 0.000 0.000 0.290 401 I C 0.557 176.552 176.117 -0.204 0.000 1.032 401 I CA -0.437 60.770 61.300 -0.155 0.000 1.073 401 I CB 1.596 39.512 38.000 -0.139 0.000 1.251 401 I HN 0.201 nan 8.210 nan 0.000 0.426 402 T N 5.278 119.624 114.554 -0.346 0.000 2.831 402 T HA 0.819 5.169 4.350 0.000 0.000 0.287 402 T C -1.597 172.772 174.700 -0.552 0.000 1.070 402 T CA -0.268 61.679 62.100 -0.254 0.000 1.010 402 T CB 1.422 70.289 68.868 -0.002 0.000 1.264 402 T HN 0.244 nan 8.240 nan 0.000 0.532 403 F N 1.150 121.212 119.950 0.187 0.000 2.591 403 F HA 0.685 5.212 4.527 0.000 0.000 0.309 403 F C -0.908 175.114 175.800 0.370 0.000 1.098 403 F CA -0.892 57.245 58.000 0.229 0.000 0.937 403 F CB 1.922 41.014 39.000 0.153 0.000 1.250 403 F HN 0.516 nan 8.300 nan 0.000 0.447 404 W N 5.006 126.489 121.300 0.306 0.000 3.615 404 W HA 0.323 4.983 4.660 0.000 0.000 0.319 404 W C -0.392 176.286 176.519 0.265 0.000 1.172 404 W CA -0.540 56.947 57.345 0.238 0.000 1.240 404 W CB 1.687 31.247 29.460 0.167 0.000 1.313 404 W HN 0.841 nan 8.180 nan 0.000 0.487 405 E N 1.630 121.511 120.200 -0.532 0.000 3.357 405 E HA -0.398 3.952 4.350 0.000 0.000 0.416 405 E C 0.779 177.332 176.600 -0.079 0.000 1.565 405 E CA 2.157 58.352 56.400 -0.341 0.000 1.422 405 E CB -1.074 28.457 29.700 -0.281 0.000 1.536 405 E HN 0.620 nan 8.360 nan 0.000 0.459 406 N N 0.175 118.853 118.700 -0.037 0.000 2.383 406 N HA 0.030 4.770 4.740 0.000 0.000 0.192 406 N C -0.555 174.716 175.510 -0.398 0.000 1.141 406 N CA 0.363 53.244 53.050 -0.281 0.000 0.851 406 N CB 0.155 38.376 38.487 -0.443 0.000 0.976 406 N HN 0.156 nan 8.380 nan 0.000 0.465 407 W N 0.921 122.288 121.300 0.111 0.000 2.785 407 W HA 0.398 5.058 4.660 0.000 0.000 0.333 407 W C 0.208 176.818 176.519 0.152 0.000 1.062 407 W CA -0.919 56.506 57.345 0.134 0.000 1.233 407 W CB 1.329 30.866 29.460 0.128 0.000 1.413 407 W HN -0.312 nan 8.180 nan 0.000 0.489 408 R N 3.758 124.455 120.500 0.327 0.000 2.265 408 R HA 0.577 4.917 4.340 0.000 0.000 0.319 408 R C -1.235 175.082 176.300 0.029 0.000 1.006 408 R CA -0.416 55.710 56.100 0.042 0.000 0.880 408 R CB 0.486 30.824 30.300 0.063 0.000 1.077 408 R HN 0.686 nan 8.270 nan 0.000 0.454 409 L N 4.238 125.379 121.223 -0.137 0.000 2.298 409 L HA 0.425 4.765 4.340 0.000 0.000 0.284 409 L C -0.196 176.599 176.870 -0.124 0.000 1.013 409 L CA -0.491 54.307 54.840 -0.070 0.000 0.824 409 L CB 1.678 43.707 42.059 -0.051 0.000 1.221 409 L HN 0.644 nan 8.230 nan 0.000 0.418 410 E N 3.041 123.205 120.200 -0.059 0.000 2.171 410 E HA 0.406 4.756 4.350 0.000 0.000 0.271 410 E C -1.215 175.366 176.600 -0.031 0.000 0.916 410 E CA -0.798 55.570 56.400 -0.053 0.000 0.774 410 E CB 2.119 31.804 29.700 -0.025 0.000 1.128 410 E HN 0.323 nan 8.360 nan 0.000 0.403 411 V N 6.961 126.854 119.914 -0.034 0.000 2.439 411 V HA 0.018 4.138 4.120 0.000 0.000 0.271 411 V C 1.075 177.162 176.094 -0.012 0.000 1.040 411 V CA -0.080 62.205 62.300 -0.024 0.000 1.002 411 V CB 0.693 32.500 31.823 -0.026 0.000 1.000 411 V HN 0.822 nan 8.190 nan 0.000 0.477 412 I N 2.469 123.036 120.570 -0.006 0.000 3.265 412 I HA 0.238 4.408 4.170 0.000 0.000 0.282 412 I C 0.718 176.834 176.117 -0.000 0.000 1.207 412 I CA 1.016 62.317 61.300 0.000 0.000 1.449 412 I CB -0.032 37.972 38.000 0.007 0.000 1.121 412 I HN 0.714 nan 8.210 nan 0.000 0.442 416 S N 2.075 117.775 115.700 -0.001 0.000 4.155 416 S HA -0.355 4.115 4.470 0.000 0.000 0.539 416 S C 1.290 175.890 174.600 -0.001 0.000 1.841 416 S CA 1.512 59.712 58.200 -0.000 0.000 4.215 416 S CB -0.685 62.516 63.200 0.001 0.000 0.531 416 S HN 0.595 nan 8.310 nan 0.000 0.461 417 K N 2.503 122.903 120.400 0.001 0.000 2.525 417 K HA 0.100 4.420 4.320 0.000 0.000 0.192 417 K C 0.586 177.187 176.600 0.001 0.000 1.029 417 K CA 0.519 56.807 56.287 0.002 0.000 1.029 417 K CB 0.024 32.527 32.500 0.005 0.000 0.814 417 K HN 0.352 nan 8.250 nan 0.000 0.503 418 R N 0.259 120.759 120.500 -0.000 0.000 2.795 418 R HA 0.405 4.745 4.340 0.000 0.000 0.275 418 R C -0.513 175.782 176.300 -0.008 0.000 0.981 418 R CA -0.874 55.224 56.100 -0.003 0.000 0.917 418 R CB 1.566 31.867 30.300 0.003 0.000 1.202 418 R HN -0.080 nan 8.270 nan 0.000 0.469 419 I N 1.605 122.166 120.570 -0.014 0.000 2.556 419 I HA -0.081 4.089 4.170 0.000 0.000 0.284 419 I C 0.892 177.002 176.117 -0.012 0.000 1.114 419 I CA 0.373 61.663 61.300 -0.017 0.000 1.418 419 I CB 0.652 38.635 38.000 -0.028 0.000 1.394 419 I HN 0.722 nan 8.210 nan 0.000 0.552 420 D N 5.021 125.416 120.400 -0.008 0.000 2.201 420 D HA 0.025 4.665 4.640 0.000 0.000 0.209 420 D C 0.162 176.459 176.300 -0.004 0.000 0.961 420 D CA 1.489 55.487 54.000 -0.005 0.000 0.861 420 D CB 0.534 41.333 40.800 -0.002 0.000 0.997 420 D HN 0.194 nan 8.370 nan 0.000 0.486 421 K N -0.043 120.354 120.400 -0.004 0.000 2.501 421 K HA 0.447 4.767 4.320 0.000 0.000 0.252 421 K C -1.412 175.186 176.600 -0.003 0.000 0.934 421 K CA -0.809 55.479 56.287 0.001 0.000 0.797 421 K CB 2.662 35.167 32.500 0.008 0.000 1.270 421 K HN -0.179 nan 8.250 nan 0.000 0.431 422 V N 2.862 122.775 119.914 -0.001 0.000 2.604 422 V HA 0.422 4.542 4.120 0.000 0.000 0.305 422 V C -0.718 175.391 176.094 0.024 0.000 1.043 422 V CA -1.068 61.230 62.300 -0.003 0.000 0.888 422 V CB 2.114 33.921 31.823 -0.028 0.000 0.995 422 V HN 0.598 nan 8.190 nan 0.000 0.429 423 L N 4.608 125.850 121.223 0.032 0.000 2.257 423 L HA 0.823 5.163 4.340 0.000 0.000 0.290 423 L C 0.299 177.227 176.870 0.096 0.000 1.044 423 L CA 0.061 54.943 54.840 0.069 0.000 0.810 423 L CB 0.923 43.018 42.059 0.060 0.000 1.193 423 L HN 0.774 nan 8.230 nan 0.000 0.425 424 A N 3.700 126.615 122.820 0.158 0.000 2.260 424 A HA 0.759 5.079 4.320 0.000 0.000 0.314 424 A C -0.300 177.569 177.584 0.475 0.000 1.257 424 A CA -0.350 51.830 52.037 0.239 0.000 0.871 424 A CB 0.374 19.383 19.000 0.014 0.000 1.166 424 A HN 0.700 nan 8.150 nan 0.000 0.522 425 T N 2.439 117.294 114.554 0.502 0.000 2.848 425 T HA 0.343 4.693 4.350 0.000 0.000 0.285 425 T C -0.160 174.712 174.700 0.287 0.000 0.995 425 T CA -0.553 61.786 62.100 0.398 0.000 0.970 425 T CB 1.286 70.272 68.868 0.198 0.000 0.976 425 T HN 0.653 nan 8.240 nan 0.000 0.441 426 K N 2.901 123.279 120.400 -0.037 0.000 2.412 426 K HA 0.210 4.530 4.320 0.000 0.000 0.281 426 K C 0.139 176.622 176.600 -0.195 0.000 1.027 426 K CA -0.359 55.638 56.287 -0.485 0.000 0.989 426 K CB 0.290 32.472 32.500 -0.530 0.000 0.935 426 K HN 0.415 nan 8.250 nan 0.000 0.475 427 I N 3.987 124.437 120.570 -0.199 0.000 2.496 427 I HA 0.169 4.339 4.170 0.000 0.000 0.285 427 I C 0.112 176.173 176.117 -0.093 0.000 1.080 427 I CA 0.522 61.781 61.300 -0.069 0.000 1.404 427 I CB 0.477 38.468 38.000 -0.015 0.000 1.403 427 I HN 0.826 nan 8.210 nan 0.000 0.539 428 D N 0.000 120.371 120.400 -0.049 0.000 6.856 428 D HA 0.000 4.640 4.640 0.000 0.000 0.175 428 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 428 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683