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_I 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 0.000 174.596 174.600 -0.007 0.000 1.055 343 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 343 S CB 0.000 63.203 63.200 0.004 0.000 0.593 344 N N 0.382 119.080 118.700 -0.002 0.000 2.823 344 N HA 0.723 5.463 4.740 0.000 0.000 0.251 344 N C -2.214 173.313 175.510 0.030 0.000 1.392 344 N CA 0.269 53.330 53.050 0.017 0.000 0.864 344 N CB 2.162 40.668 38.487 0.032 0.000 1.481 344 N HN 0.414 nan 8.380 nan 0.000 0.508 345 A N 1.079 123.949 122.820 0.083 0.000 2.402 345 A HA 0.612 4.932 4.320 0.000 0.000 0.291 345 A C -1.353 176.447 177.584 0.360 0.000 1.051 345 A CA -0.451 51.698 52.037 0.186 0.000 0.716 345 A CB 0.836 19.837 19.000 0.000 0.000 1.223 345 A HN 0.225 nan 8.150 nan 0.000 0.425 346 V N 2.708 122.830 119.914 0.346 0.000 2.448 346 V HA 0.425 4.545 4.120 0.000 0.000 0.295 346 V C 0.128 176.243 176.094 0.036 0.000 1.025 346 V CA -0.506 61.908 62.300 0.189 0.000 0.859 346 V CB 1.570 33.439 31.823 0.076 0.000 0.988 346 V HN 0.967 nan 8.190 nan 0.000 0.431 347 Q N 4.058 123.620 119.800 -0.397 0.000 2.243 347 Q HA 0.478 4.818 4.340 0.000 0.000 0.252 347 Q C -0.220 175.530 176.000 -0.416 0.000 0.909 347 Q CA -0.573 54.691 55.803 -0.898 0.000 0.922 347 Q CB 1.160 28.996 28.738 -1.504 0.000 1.215 347 Q HN 0.662 nan 8.270 nan 0.000 0.427 348 R N 1.330 121.635 120.500 -0.326 0.000 2.543 348 R HA 0.056 4.396 4.340 0.000 0.000 0.268 348 R C 1.075 177.279 176.300 -0.161 0.000 1.067 348 R CA -0.123 55.876 56.100 -0.168 0.000 1.142 348 R CB 0.542 30.788 30.300 -0.090 0.000 1.110 348 R HN 0.751 nan 8.270 nan 0.000 0.549 349 E N 0.559 120.700 120.200 -0.099 0.000 2.153 349 E HA -0.234 4.116 4.350 0.000 0.000 0.194 349 E C 0.692 177.250 176.600 -0.070 0.000 0.988 349 E CA 1.651 58.002 56.400 -0.080 0.000 0.811 349 E CB -0.139 29.530 29.700 -0.052 0.000 0.746 349 E HN 0.652 nan 8.360 nan 0.000 0.466 350 D N -0.103 120.262 120.400 -0.059 0.000 2.349 350 D HA 0.041 4.681 4.640 0.000 0.000 0.224 350 D C 1.421 177.696 176.300 -0.041 0.000 1.029 350 D CA 0.699 54.676 54.000 -0.038 0.000 0.879 350 D CB 0.256 41.045 40.800 -0.017 0.000 0.906 350 D HN 0.387 nan 8.370 nan 0.000 0.528 351 G N 0.005 108.752 108.800 -0.089 0.000 2.213 351 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 351 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 351 G C 0.469 175.320 174.900 -0.083 0.000 0.991 351 G CA 0.371 45.415 45.100 -0.094 0.000 0.629 351 G HN 0.805 nan 8.290 nan 0.000 0.517 352 S N -0.858 114.826 115.700 -0.025 0.000 2.624 352 S HA 0.652 5.122 4.470 0.000 0.000 0.263 352 S C -0.322 174.266 174.600 -0.020 0.000 1.287 352 S CA -0.111 58.162 58.200 0.123 0.000 0.990 352 S CB 1.184 64.470 63.200 0.144 0.000 0.950 352 S HN 0.558 nan 8.310 nan 0.000 0.561 353 W N -0.022 121.346 121.300 0.113 0.000 2.736 353 W HA 0.567 5.227 4.660 0.000 0.000 0.335 353 W C -0.983 175.543 176.519 0.012 0.000 1.059 353 W CA -0.876 56.490 57.345 0.036 0.000 1.226 353 W CB 1.456 30.894 29.460 -0.036 0.000 1.416 353 W HN 0.500 nan 8.180 nan 0.000 0.505 354 L N 4.762 126.132 121.223 0.245 0.000 2.260 354 L HA 0.489 4.829 4.340 0.000 0.000 0.289 354 L C -0.410 176.551 176.870 0.151 0.000 1.057 354 L CA -0.467 54.463 54.840 0.150 0.000 0.811 354 L CB 0.043 42.158 42.059 0.093 0.000 1.184 354 L HN 0.218 nan 8.230 nan 0.000 0.429 355 L N 2.515 123.788 121.223 0.084 0.000 2.365 355 L HA 0.441 4.781 4.340 0.000 0.000 0.273 355 L C -0.458 176.415 176.870 0.006 0.000 1.000 355 L CA -0.898 53.958 54.840 0.026 0.000 0.819 355 L CB 2.177 44.210 42.059 -0.044 0.000 1.284 355 L HN 0.421 nan 8.230 nan 0.000 0.418 356 D N 1.361 121.760 120.400 -0.003 0.000 2.455 356 D HA 0.135 4.775 4.640 0.000 0.000 0.241 356 D C 1.158 177.446 176.300 -0.020 0.000 1.138 356 D CA 0.735 54.731 54.000 -0.007 0.000 0.877 356 D CB 1.784 42.580 40.800 -0.007 0.000 1.187 356 D HN 0.700 nan 8.370 nan 0.000 0.451 357 G N 2.155 110.946 108.800 -0.016 0.000 2.448 357 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 357 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 357 G C 1.187 176.076 174.900 -0.018 0.000 1.127 357 G CA 0.327 45.414 45.100 -0.022 0.000 0.766 357 G HN 0.506 nan 8.290 nan 0.000 0.552 358 L N 0.424 121.641 121.223 -0.011 0.000 2.592 358 L HA 0.383 4.723 4.340 0.000 0.000 0.227 358 L C 1.053 177.918 176.870 -0.008 0.000 1.127 358 L CA -0.512 54.326 54.840 -0.003 0.000 0.884 358 L CB 0.019 42.078 42.059 -0.000 0.000 1.065 358 L HN 0.175 nan 8.230 nan 0.000 0.457 359 I N 1.469 122.025 120.570 -0.023 0.000 2.752 359 I HA -0.011 4.159 4.170 0.000 0.000 0.289 359 I C 0.983 177.083 176.117 -0.028 0.000 1.197 359 I CA -0.086 61.192 61.300 -0.036 0.000 1.432 359 I CB 0.708 38.669 38.000 -0.065 0.000 1.359 359 I HN 0.085 nan 8.210 nan 0.000 0.571 360 A N 6.276 129.082 122.820 -0.024 0.000 2.296 360 A HA 0.256 4.576 4.320 0.000 0.000 0.264 360 A C 1.078 178.648 177.584 -0.023 0.000 1.097 360 A CA -0.457 51.576 52.037 -0.007 0.000 0.811 360 A CB 0.822 19.817 19.000 -0.008 0.000 1.072 360 A HN 0.717 nan 8.150 nan 0.000 0.495 361 V N 1.117 121.024 119.914 -0.011 0.000 2.307 361 V HA -0.126 3.994 4.120 0.000 0.000 0.245 361 V C -0.532 175.533 176.094 -0.049 0.000 1.045 361 V CA 2.529 64.812 62.300 -0.028 0.000 1.024 361 V CB -1.656 30.146 31.823 -0.036 0.000 0.651 361 V HN 0.786 nan 8.190 nan 0.000 0.449 362 P HA -0.226 nan 4.420 nan 0.000 0.215 362 P C 1.656 178.918 177.300 -0.063 0.000 1.163 362 P CA 1.678 64.750 63.100 -0.047 0.000 0.894 362 P CB -0.001 31.677 31.700 -0.038 0.000 0.791 363 E N -1.022 119.135 120.200 -0.071 0.000 2.208 363 E HA -0.149 4.201 4.350 0.000 0.000 0.193 363 E C 1.844 178.353 176.600 -0.152 0.000 0.988 363 E CA 0.337 56.678 56.400 -0.099 0.000 0.828 363 E CB -0.391 29.258 29.700 -0.086 0.000 0.763 363 E HN 0.028 nan 8.360 nan 0.000 0.478 364 L N 1.442 122.580 121.223 -0.142 0.000 2.027 364 L HA -0.151 4.189 4.340 0.000 0.000 0.206 364 L C 2.059 178.800 176.870 -0.214 0.000 1.074 364 L CA 1.793 56.514 54.840 -0.198 0.000 0.745 364 L CB -0.241 41.726 42.059 -0.153 0.000 0.898 364 L HN -0.093 nan 8.230 nan 0.000 0.433 365 K N -0.356 119.969 120.400 -0.127 0.000 2.063 365 K HA -0.188 4.132 4.320 0.000 0.000 0.208 365 K C 1.756 178.293 176.600 -0.106 0.000 1.048 365 K CA 1.718 57.954 56.287 -0.084 0.000 0.928 365 K CB -0.328 32.157 32.500 -0.027 0.000 0.713 365 K HN 0.429 nan 8.250 nan 0.000 0.442 366 D N -0.174 120.154 120.400 -0.120 0.000 2.144 366 D HA -0.092 4.548 4.640 0.000 0.000 0.200 366 D C 1.831 178.013 176.300 -0.197 0.000 0.978 366 D CA 1.225 55.157 54.000 -0.113 0.000 0.833 366 D CB -0.301 40.442 40.800 -0.094 0.000 0.961 366 D HN 0.153 nan 8.370 nan 0.000 0.470 367 T N 0.597 114.943 114.554 -0.346 0.000 2.737 367 T HA 0.009 4.359 4.350 0.000 0.000 0.265 367 T C 1.870 176.143 174.700 -0.713 0.000 1.038 367 T CA 0.574 62.277 62.100 -0.663 0.000 1.144 367 T CB -0.065 68.277 68.868 -0.876 0.000 0.866 367 T HN 0.126 nan 8.240 nan 0.000 0.434 368 L N 0.682 121.549 121.223 -0.592 0.000 2.611 368 L HA 0.305 4.645 4.340 0.000 0.000 0.229 368 L C 1.545 178.407 176.870 -0.013 0.000 1.137 368 L CA -0.083 54.387 54.840 -0.617 0.000 0.901 368 L CB -0.613 40.796 42.059 -1.083 0.000 1.098 368 L HN 0.450 nan 8.230 nan 0.000 0.456 369 G N 1.645 110.444 108.800 -0.002 0.000 2.366 369 G HA2 -0.283 3.677 3.960 0.000 0.000 0.299 369 G HA3 -0.283 3.677 3.960 0.000 0.000 0.299 369 G C 0.104 175.088 174.900 0.141 0.000 1.020 369 G CA 0.113 45.274 45.100 0.101 0.000 1.026 369 G HN 0.279 nan 8.290 nan 0.000 0.512 370 L N -1.717 119.563 121.223 0.095 0.000 2.439 370 L HA 0.505 4.845 4.340 0.000 0.000 0.261 370 L C 1.892 178.837 176.870 0.124 0.000 1.153 370 L CA -0.748 54.184 54.840 0.154 0.000 0.808 370 L CB 0.766 42.937 42.059 0.187 0.000 1.126 370 L HN 0.176 nan 8.230 nan 0.000 0.460 371 R N 0.628 121.213 120.500 0.142 0.000 2.225 371 R HA 0.420 4.760 4.340 0.000 0.000 0.194 371 R C -0.187 176.196 176.300 0.139 0.000 0.957 371 R CA 0.321 56.486 56.100 0.109 0.000 1.042 371 R CB 0.755 31.100 30.300 0.075 0.000 1.004 371 R HN 0.760 nan 8.270 nan 0.000 0.509 372 A N 0.117 123.083 122.820 0.244 0.000 2.601 372 A HA 0.555 4.875 4.320 0.000 0.000 0.291 372 A C -1.286 176.583 177.584 0.475 0.000 1.075 372 A CA -0.715 51.499 52.037 0.294 0.000 0.671 372 A CB 1.285 20.467 19.000 0.304 0.000 1.277 372 A HN -0.036 nan 8.150 nan 0.000 0.417 373 V N -1.878 118.161 119.914 0.208 0.000 3.001 373 V HA 0.914 5.034 4.120 0.000 0.000 0.314 373 V C -2.901 172.998 176.094 -0.325 0.000 1.099 373 V CA -2.527 59.670 62.300 -0.171 0.000 0.989 373 V CB 1.798 33.520 31.823 -0.169 0.000 1.040 373 V HN 0.766 nan 8.190 nan 0.000 0.434 374 P HA 0.205 nan 4.420 nan 0.000 0.271 374 P C -0.364 176.654 177.300 -0.470 0.000 1.216 374 P CA 0.639 63.427 63.100 -0.520 0.000 0.771 374 P CB 0.464 31.817 31.700 -0.577 0.000 0.864 375 E N -1.249 118.740 120.200 -0.350 0.000 2.513 375 E HA -0.225 4.125 4.350 0.000 0.000 0.257 375 E C 0.200 176.584 176.600 -0.361 0.000 1.098 375 E CA 0.824 56.998 56.400 -0.378 0.000 0.752 375 E CB -1.899 27.418 29.700 -0.639 0.000 1.324 375 E HN 0.713 nan 8.360 nan 0.000 0.403 376 E N 1.569 121.627 120.200 -0.237 0.000 2.436 376 E HA -0.030 4.320 4.350 0.000 0.000 0.262 376 E C 0.976 177.462 176.600 -0.190 0.000 1.063 376 E CA 0.668 56.941 56.400 -0.212 0.000 0.944 376 E CB 0.488 30.130 29.700 -0.098 0.000 0.950 376 E HN 0.227 nan 8.360 nan 0.000 0.444 377 E N 2.752 122.837 120.200 -0.191 0.000 2.325 377 E HA -0.351 3.999 4.350 0.000 0.000 0.232 377 E C -0.483 176.021 176.600 -0.161 0.000 1.276 377 E CA 1.530 57.837 56.400 -0.155 0.000 0.717 377 E CB -1.269 28.374 29.700 -0.094 0.000 1.192 377 E HN 0.662 nan 8.360 nan 0.000 0.380 378 K N -0.785 119.473 120.400 -0.235 0.000 2.373 378 K HA 0.197 4.517 4.320 0.000 0.000 0.200 378 K C 1.231 177.687 176.600 -0.240 0.000 1.054 378 K CA 0.347 56.508 56.287 -0.211 0.000 1.065 378 K CB 0.546 32.917 32.500 -0.214 0.000 0.886 378 K HN 0.370 nan 8.250 nan 0.000 0.546 379 G N 2.086 110.686 108.800 -0.334 0.000 2.179 379 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 379 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 379 G C 0.836 175.495 174.900 -0.401 0.000 1.010 379 G CA 0.665 45.564 45.100 -0.334 0.000 0.736 379 G HN 0.225 nan 8.290 nan 0.000 0.513 380 V N -2.998 116.626 119.914 -0.484 0.000 2.667 380 V HA 0.434 4.554 4.120 0.000 0.000 0.252 380 V C 0.948 176.874 176.094 -0.282 0.000 1.065 380 V CA 1.621 63.735 62.300 -0.309 0.000 1.083 380 V CB -0.947 30.733 31.823 -0.238 0.000 0.692 380 V HN 1.431 nan 8.190 nan 0.000 0.468 381 Y N -1.740 118.244 120.300 -0.527 0.000 2.625 381 Y HA 0.771 5.321 4.550 0.000 0.000 0.338 381 Y C -0.118 175.347 175.900 -0.724 0.000 1.123 381 Y CA -1.447 56.351 58.100 -0.504 0.000 1.046 381 Y CB 0.912 39.212 38.460 -0.266 0.000 1.299 381 Y HN 0.015 nan 8.280 nan 0.000 0.464 382 H N -0.764 118.351 119.070 0.076 0.000 3.230 382 H HA 0.480 5.036 4.556 0.000 0.000 0.259 382 H C -0.734 174.626 175.328 0.053 0.000 1.195 382 H CA -0.002 56.039 56.048 -0.012 0.000 1.112 382 H CB 1.407 31.144 29.762 -0.042 0.000 1.638 382 H HN 0.773 nan 8.280 nan 0.000 0.624 383 T N 0.075 114.754 114.554 0.208 0.000 2.889 383 T HA 0.094 4.444 4.350 0.000 0.000 0.315 383 T C 0.479 175.197 174.700 0.030 0.000 1.291 383 T CA -0.665 61.494 62.100 0.099 0.000 1.028 383 T CB 1.715 70.636 68.868 0.089 0.000 1.235 383 T HN 0.077 nan 8.240 nan 0.000 0.491 384 L N 2.926 124.128 121.223 -0.034 0.000 2.042 384 L HA 0.032 4.372 4.340 0.000 0.000 0.210 384 L C 2.505 179.306 176.870 -0.115 0.000 1.076 384 L CA 2.641 57.420 54.840 -0.101 0.000 0.749 384 L CB -0.814 41.188 42.059 -0.094 0.000 0.893 384 L HN 0.689 nan 8.230 nan 0.000 0.432 385 S N -0.453 115.209 115.700 -0.063 0.000 2.359 385 S HA -0.058 4.412 4.470 0.000 0.000 0.224 385 S C 1.339 175.896 174.600 -0.071 0.000 1.035 385 S CA 0.826 58.994 58.200 -0.053 0.000 1.018 385 S CB -1.133 62.056 63.200 -0.019 0.000 0.876 385 S HN 0.703 nan 8.310 nan 0.000 0.448 391 L N 1.098 122.317 121.223 -0.006 0.000 2.072 391 L HA -0.096 4.244 4.340 0.000 0.000 0.205 391 L C 2.148 178.941 176.870 -0.128 0.000 1.079 391 L CA 1.341 56.145 54.840 -0.061 0.000 0.752 391 L CB -0.746 41.352 42.059 0.064 0.000 0.906 391 L HN 0.012 nan 8.230 nan 0.000 0.436 392 L N -0.319 120.849 121.223 -0.091 0.000 2.046 392 L HA -0.084 4.256 4.340 0.000 0.000 0.208 392 L C 1.644 178.440 176.870 -0.124 0.000 1.077 392 L CA 1.076 55.867 54.840 -0.081 0.000 0.747 392 L CB -0.954 41.075 42.059 -0.051 0.000 0.896 392 L HN 0.534 nan 8.230 nan 0.000 0.432 393 G N 0.921 109.616 108.800 -0.174 0.000 2.160 393 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 393 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 393 G C 0.245 175.087 174.900 -0.097 0.000 1.008 393 G CA 0.698 45.690 45.100 -0.181 0.000 0.724 393 G HN 0.602 nan 8.290 nan 0.000 0.514 394 R N -1.928 118.532 120.500 -0.067 0.000 2.762 394 R HA 0.748 5.088 4.340 0.000 0.000 0.271 394 R C -0.270 176.014 176.300 -0.025 0.000 1.038 394 R CA -1.171 54.906 56.100 -0.038 0.000 0.906 394 R CB 0.571 30.851 30.300 -0.034 0.000 1.259 394 R HN 0.432 nan 8.270 nan 0.000 0.457 395 L N 2.170 123.384 121.223 -0.015 0.000 2.455 395 L HA 0.391 4.731 4.340 0.000 0.000 0.272 395 L C -2.206 174.656 176.870 -0.013 0.000 1.174 395 L CA -1.279 53.556 54.840 -0.009 0.000 0.869 395 L CB 0.470 42.527 42.059 -0.004 0.000 1.130 395 L HN 0.577 nan 8.230 nan 0.000 0.474 396 P HA 0.252 nan 4.420 nan 0.000 0.272 396 P C -1.390 175.904 177.300 -0.011 0.000 1.240 396 P CA -0.279 62.812 63.100 -0.015 0.000 0.791 396 P CB 0.698 32.386 31.700 -0.019 0.000 0.978 397 Q N -0.532 119.262 119.800 -0.010 0.000 2.423 397 Q HA 0.394 4.734 4.340 0.000 0.000 0.278 397 Q C -0.660 175.335 176.000 -0.007 0.000 1.097 397 Q CA -0.805 54.994 55.803 -0.007 0.000 0.809 397 Q CB 1.578 30.313 28.738 -0.005 0.000 1.391 397 Q HN 0.310 nan 8.270 nan 0.000 0.428 398 T N 0.701 115.252 114.554 -0.005 0.000 2.946 398 T HA 0.269 4.619 4.350 0.000 0.000 0.311 398 T C 1.142 175.840 174.700 -0.003 0.000 1.063 398 T CA 1.219 63.316 62.100 -0.004 0.000 1.139 398 T CB 0.313 69.180 68.868 -0.001 0.000 0.994 398 T HN 0.962 nan 8.240 nan 0.000 0.547 399 G N 2.651 111.448 108.800 -0.005 0.000 2.234 399 G HA2 -0.215 3.746 3.960 0.000 0.000 0.235 399 G HA3 -0.215 3.746 3.960 0.000 0.000 0.235 399 G C -0.056 174.839 174.900 -0.009 0.000 0.997 399 G CA -0.223 44.875 45.100 -0.003 0.000 0.623 399 G HN 0.703 nan 8.290 nan 0.000 0.514 400 D N 1.223 121.615 120.400 -0.013 0.000 2.455 400 D HA 0.380 5.020 4.640 0.000 0.000 0.241 400 D C 0.685 176.962 176.300 -0.039 0.000 1.138 400 D CA 0.411 54.400 54.000 -0.018 0.000 0.877 400 D CB 0.589 41.377 40.800 -0.019 0.000 1.187 400 D HN 0.195 nan 8.370 nan 0.000 0.451 401 I N 1.915 122.456 120.570 -0.049 0.000 2.389 401 I HA 0.230 4.400 4.170 0.000 0.000 0.288 401 I C 0.676 176.697 176.117 -0.160 0.000 0.999 401 I CA -0.340 60.882 61.300 -0.128 0.000 1.129 401 I CB 1.236 39.167 38.000 -0.115 0.000 1.288 401 I HN 0.140 nan 8.210 nan 0.000 0.444 402 T N 6.061 120.460 114.554 -0.259 0.000 2.916 402 T HA 0.773 5.123 4.350 0.000 0.000 0.292 402 T C -1.182 173.283 174.700 -0.391 0.000 1.064 402 T CA -0.270 61.733 62.100 -0.163 0.000 1.011 402 T CB 1.144 70.005 68.868 -0.012 0.000 1.152 402 T HN 0.187 nan 8.240 nan 0.000 0.510 403 F N 1.886 121.936 119.950 0.166 0.000 2.532 403 F HA 0.686 5.214 4.527 0.000 0.000 0.321 403 F C -0.473 175.540 175.800 0.355 0.000 1.089 403 F CA -0.871 57.257 58.000 0.213 0.000 0.926 403 F CB 1.670 40.752 39.000 0.136 0.000 1.168 403 F HN 0.436 nan 8.300 nan 0.000 0.459 404 W N 3.904 125.388 121.300 0.307 0.000 3.405 404 W HA 0.253 4.913 4.660 0.000 0.000 0.329 404 W C -0.753 175.941 176.519 0.292 0.000 1.142 404 W CA -0.753 56.738 57.345 0.245 0.000 1.235 404 W CB 1.665 31.223 29.460 0.164 0.000 1.341 404 W HN 0.740 nan 8.180 nan 0.000 0.481 405 E N 4.385 124.199 120.200 -0.643 0.000 2.165 405 E HA -0.331 4.019 4.350 0.000 0.000 0.203 405 E C 0.233 176.804 176.600 -0.048 0.000 1.335 405 E CA 1.267 57.439 56.400 -0.379 0.000 0.708 405 E CB -0.969 28.528 29.700 -0.337 0.000 1.105 405 E HN 0.589 nan 8.360 nan 0.000 0.346 406 N N -2.688 115.996 118.700 -0.027 0.000 2.800 406 N HA -0.213 4.527 4.740 0.000 0.000 0.250 406 N C -1.146 174.269 175.510 -0.159 0.000 1.078 406 N CA 1.729 54.736 53.050 -0.071 0.000 0.804 406 N CB -1.358 37.027 38.487 -0.170 0.000 1.135 406 N HN 0.430 nan 8.380 nan 0.000 0.565 407 W N 1.149 122.526 121.300 0.129 0.000 2.478 407 W HA 0.445 5.105 4.660 0.000 0.000 0.318 407 W C 1.023 177.631 176.519 0.149 0.000 1.062 407 W CA -0.772 56.657 57.345 0.140 0.000 1.210 407 W CB 0.912 30.450 29.460 0.130 0.000 1.325 407 W HN -0.111 nan 8.180 nan 0.000 0.496 408 R N 4.183 124.861 120.500 0.297 0.000 2.265 408 R HA 0.493 4.834 4.340 0.000 0.000 0.314 408 R C -1.155 175.152 176.300 0.013 0.000 1.053 408 R CA -0.328 55.751 56.100 -0.034 0.000 0.931 408 R CB 0.328 30.626 30.300 -0.003 0.000 1.024 408 R HN 0.659 nan 8.270 nan 0.000 0.457 409 L N 4.361 125.504 121.223 -0.134 0.000 2.319 409 L HA 0.412 4.752 4.340 0.000 0.000 0.281 409 L C -0.311 176.501 176.870 -0.096 0.000 1.005 409 L CA -0.488 54.324 54.840 -0.048 0.000 0.828 409 L CB 1.753 43.797 42.059 -0.024 0.000 1.227 409 L HN 0.667 nan 8.230 nan 0.000 0.415 410 E N 3.021 123.195 120.200 -0.043 0.000 2.176 410 E HA 0.393 4.743 4.350 0.000 0.000 0.267 410 E C -1.158 175.430 176.600 -0.020 0.000 0.893 410 E CA -0.805 55.570 56.400 -0.041 0.000 0.761 410 E CB 2.169 31.856 29.700 -0.022 0.000 1.133 410 E HN 0.313 nan 8.360 nan 0.000 0.409 411 V N 7.155 127.055 119.914 -0.024 0.000 2.446 411 V HA 0.035 4.155 4.120 0.000 0.000 0.276 411 V C 1.047 177.137 176.094 -0.005 0.000 1.030 411 V CA 0.410 62.702 62.300 -0.014 0.000 1.033 411 V CB 0.096 31.909 31.823 -0.017 0.000 0.993 411 V HN 0.688 nan 8.190 nan 0.000 0.477 412 I N 0.159 120.730 120.570 0.001 0.000 4.154 412 I HA 0.615 4.785 4.170 0.000 0.000 0.334 412 I C 0.270 176.390 176.117 0.005 0.000 1.371 412 I CA 0.102 61.405 61.300 0.005 0.000 1.110 412 I CB 0.616 38.624 38.000 0.012 0.000 1.085 412 I HN 0.612 nan 8.210 nan 0.000 0.398 416 S N 1.646 117.347 115.700 0.002 0.000 4.108 416 S HA -0.343 4.127 4.470 0.000 0.000 0.550 416 S C 1.111 175.712 174.600 0.002 0.000 1.916 416 S CA 1.442 59.644 58.200 0.002 0.000 4.207 416 S CB -0.431 62.771 63.200 0.003 0.000 0.522 416 S HN 0.687 nan 8.310 nan 0.000 0.534 417 K N 2.247 122.649 120.400 0.003 0.000 2.469 417 K HA 0.276 4.596 4.320 0.000 0.000 0.201 417 K C 0.406 177.008 176.600 0.004 0.000 1.028 417 K CA 0.062 56.352 56.287 0.003 0.000 1.170 417 K CB 0.164 32.668 32.500 0.005 0.000 0.874 417 K HN 0.331 nan 8.250 nan 0.000 0.507 418 R N 0.467 120.968 120.500 0.003 0.000 2.750 418 R HA 0.395 4.735 4.340 0.000 0.000 0.281 418 R C -0.901 175.397 176.300 -0.002 0.000 0.972 418 R CA -0.664 55.437 56.100 0.002 0.000 0.912 418 R CB 1.209 31.512 30.300 0.005 0.000 1.187 418 R HN 0.060 nan 8.270 nan 0.000 0.464 419 I N 2.794 123.360 120.570 -0.006 0.000 2.471 419 I HA -0.007 4.163 4.170 0.000 0.000 0.286 419 I C 0.484 176.597 176.117 -0.007 0.000 1.079 419 I CA 0.421 61.715 61.300 -0.010 0.000 1.398 419 I CB 1.202 39.190 38.000 -0.019 0.000 1.403 419 I HN 0.742 nan 8.210 nan 0.000 0.530 420 D N 4.239 124.637 120.400 -0.004 0.000 2.338 420 D HA 0.066 4.706 4.640 0.000 0.000 0.208 420 D C 0.106 176.406 176.300 -0.001 0.000 0.997 420 D CA 0.916 54.915 54.000 -0.001 0.000 0.880 420 D CB 0.513 41.314 40.800 0.001 0.000 0.980 420 D HN 0.273 nan 8.370 nan 0.000 0.509 421 K N -0.387 120.012 120.400 -0.000 0.000 2.525 421 K HA 0.555 4.875 4.320 0.000 0.000 0.254 421 K C -1.861 174.741 176.600 0.003 0.000 0.934 421 K CA -0.715 55.575 56.287 0.005 0.000 0.802 421 K CB 2.428 34.936 32.500 0.012 0.000 1.295 421 K HN -0.237 nan 8.250 nan 0.000 0.433 422 V N 3.819 123.737 119.914 0.007 0.000 2.656 422 V HA 0.501 4.621 4.120 0.000 0.000 0.307 422 V C -1.135 174.981 176.094 0.035 0.000 1.051 422 V CA -1.020 61.284 62.300 0.007 0.000 0.893 422 V CB 1.705 33.519 31.823 -0.014 0.000 0.999 422 V HN 0.683 nan 8.190 nan 0.000 0.426 423 L N 4.535 125.784 121.223 0.043 0.000 2.264 423 L HA 0.856 5.196 4.340 0.000 0.000 0.289 423 L C 0.188 177.124 176.870 0.109 0.000 1.044 423 L CA 0.058 54.946 54.840 0.080 0.000 0.807 423 L CB 0.870 42.968 42.059 0.064 0.000 1.192 423 L HN 0.788 nan 8.230 nan 0.000 0.425 424 A N 3.544 126.474 122.820 0.183 0.000 2.303 424 A HA 0.805 5.125 4.320 0.000 0.000 0.320 424 A C -0.470 177.422 177.584 0.514 0.000 1.192 424 A CA -0.412 51.796 52.037 0.285 0.000 0.821 424 A CB 0.765 19.829 19.000 0.107 0.000 1.188 424 A HN 0.694 nan 8.150 nan 0.000 0.492 425 T N 2.225 117.090 114.554 0.518 0.000 2.841 425 T HA 0.374 4.725 4.350 0.000 0.000 0.285 425 T C -0.259 174.551 174.700 0.183 0.000 0.991 425 T CA -0.563 61.751 62.100 0.358 0.000 0.966 425 T CB 1.305 70.278 68.868 0.174 0.000 0.962 425 T HN 0.627 nan 8.240 nan 0.000 0.438 426 K N 2.837 123.117 120.400 -0.200 0.000 2.401 426 K HA 0.343 4.663 4.320 0.000 0.000 0.278 426 K C -0.586 175.858 176.600 -0.261 0.000 1.018 426 K CA -0.182 55.706 56.287 -0.664 0.000 0.981 426 K CB 0.082 32.091 32.500 -0.820 0.000 0.933 426 K HN 0.502 nan 8.250 nan 0.000 0.477 427 I N 5.208 125.643 120.570 -0.224 0.000 2.365 427 I HA 0.236 4.406 4.170 0.000 0.000 0.291 427 I C -0.373 175.684 176.117 -0.100 0.000 1.004 427 I CA 0.636 61.888 61.300 -0.079 0.000 1.311 427 I CB 0.834 38.836 38.000 0.002 0.000 1.401 427 I HN 0.984 nan 8.210 nan 0.000 0.491 428 D N 0.000 120.364 120.400 -0.060 0.000 6.856 428 D HA 0.000 4.640 4.640 0.000 0.000 0.175 428 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 428 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683