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_L 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 0.000 174.593 174.600 -0.012 0.000 1.055 343 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 343 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 344 N N 0.185 118.882 118.700 -0.006 0.000 3.587 344 N HA 0.813 5.552 4.740 -0.000 0.000 0.339 344 N C -1.510 174.010 175.510 0.017 0.000 1.636 344 N CA -1.172 51.878 53.050 0.000 0.000 0.788 344 N CB 0.988 39.487 38.487 0.019 0.000 2.205 344 N HN 0.452 nan 8.380 nan 0.000 0.600 345 A N 0.500 123.363 122.820 0.072 0.000 2.480 345 A HA 0.529 4.849 4.320 -0.000 0.000 0.289 345 A C -1.482 176.299 177.584 0.327 0.000 1.044 345 A CA -0.613 51.533 52.037 0.181 0.000 0.761 345 A CB 1.299 20.315 19.000 0.027 0.000 1.289 345 A HN 0.762 nan 8.150 nan 0.000 0.401 346 V N 2.348 122.446 119.914 0.308 0.000 2.409 346 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 346 V C -0.211 175.878 176.094 -0.008 0.000 1.020 346 V CA -0.419 61.981 62.300 0.167 0.000 0.848 346 V CB 1.355 33.216 31.823 0.063 0.000 0.990 346 V HN 1.028 nan 8.190 nan 0.000 0.430 347 Q N 5.533 125.076 119.800 -0.429 0.000 2.296 347 Q HA 0.427 4.766 4.340 -0.000 0.000 0.262 347 Q C 0.162 175.901 176.000 -0.435 0.000 0.981 347 Q CA -0.229 54.998 55.803 -0.959 0.000 0.905 347 Q CB 0.797 28.735 28.738 -1.333 0.000 1.186 347 Q HN 0.860 nan 8.270 nan 0.000 0.399 348 R N 1.730 122.025 120.500 -0.342 0.000 2.580 348 R HA 0.051 4.391 4.340 -0.000 0.000 0.267 348 R C 1.037 177.236 176.300 -0.168 0.000 1.125 348 R CA -0.012 55.980 56.100 -0.180 0.000 1.188 348 R CB 0.319 30.557 30.300 -0.104 0.000 1.155 348 R HN 0.758 nan 8.270 nan 0.000 0.586 349 E N 0.472 120.609 120.200 -0.103 0.000 2.204 349 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 349 E C 0.643 177.200 176.600 -0.072 0.000 0.989 349 E CA 1.595 57.945 56.400 -0.083 0.000 0.824 349 E CB -0.151 29.517 29.700 -0.054 0.000 0.756 349 E HN 0.666 nan 8.360 nan 0.000 0.477 350 D N -0.207 120.155 120.400 -0.064 0.000 2.336 350 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 350 D C 1.412 177.679 176.300 -0.055 0.000 1.061 350 D CA 0.589 54.562 54.000 -0.045 0.000 0.875 350 D CB 0.085 40.870 40.800 -0.024 0.000 0.904 350 D HN 0.376 nan 8.370 nan 0.000 0.525 351 G N 0.197 108.928 108.800 -0.115 0.000 2.199 351 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 351 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 351 G C 0.516 175.317 174.900 -0.166 0.000 0.982 351 G CA 0.473 45.481 45.100 -0.153 0.000 0.632 351 G HN 0.831 nan 8.290 nan 0.000 0.529 352 S N -0.886 114.774 115.700 -0.068 0.000 2.587 352 S HA 0.482 4.952 4.470 -0.000 0.000 0.260 352 S C -0.166 174.351 174.600 -0.139 0.000 1.353 352 S CA 0.210 58.446 58.200 0.060 0.000 0.995 352 S CB 0.871 64.132 63.200 0.102 0.000 0.912 352 S HN 0.558 nan 8.310 nan 0.000 0.568 353 W N 0.281 121.643 121.300 0.103 0.000 2.587 353 W HA 0.567 5.227 4.660 -0.000 0.000 0.324 353 W C -0.852 175.668 176.519 0.002 0.000 1.040 353 W CA -0.863 56.494 57.345 0.019 0.000 1.222 353 W CB 1.345 30.761 29.460 -0.073 0.000 1.381 353 W HN 0.492 nan 8.180 nan 0.000 0.483 354 L N 5.023 126.381 121.223 0.225 0.000 2.260 354 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 354 L C -0.339 176.623 176.870 0.152 0.000 1.057 354 L CA -0.466 54.458 54.840 0.141 0.000 0.811 354 L CB 0.162 42.270 42.059 0.080 0.000 1.184 354 L HN 0.224 nan 8.230 nan 0.000 0.429 355 L N 2.805 124.081 121.223 0.088 0.000 2.362 355 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 355 L C -0.156 176.722 176.870 0.013 0.000 0.998 355 L CA -0.721 54.141 54.840 0.036 0.000 0.820 355 L CB 2.142 44.184 42.059 -0.028 0.000 1.270 355 L HN 0.517 nan 8.230 nan 0.000 0.415 356 D N 1.710 122.113 120.400 0.006 0.000 2.389 356 D HA 0.043 4.683 4.640 -0.000 0.000 0.247 356 D C 1.071 177.361 176.300 -0.016 0.000 1.128 356 D CA 0.287 54.286 54.000 -0.001 0.000 0.884 356 D CB 2.276 43.077 40.800 0.001 0.000 1.194 356 D HN 0.765 nan 8.370 nan 0.000 0.441 357 G N 3.392 112.184 108.800 -0.014 0.000 2.462 357 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 357 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 357 G C 1.644 176.535 174.900 -0.016 0.000 1.121 357 G CA 0.306 45.394 45.100 -0.021 0.000 0.758 357 G HN 0.574 nan 8.290 nan 0.000 0.559 358 L N 0.156 121.374 121.223 -0.009 0.000 2.478 358 L HA 0.264 4.604 4.340 -0.000 0.000 0.223 358 L C 1.358 178.223 176.870 -0.008 0.000 1.140 358 L CA -0.442 54.397 54.840 -0.003 0.000 0.842 358 L CB -0.158 41.900 42.059 -0.002 0.000 0.953 358 L HN 0.185 nan 8.230 nan 0.000 0.452 359 I N 1.425 121.981 120.570 -0.023 0.000 2.828 359 I HA -0.082 4.088 4.170 -0.000 0.000 0.292 359 I C 0.982 177.082 176.117 -0.029 0.000 1.206 359 I CA -0.122 61.155 61.300 -0.039 0.000 1.420 359 I CB 0.493 38.450 38.000 -0.071 0.000 1.368 359 I HN 0.043 nan 8.210 nan 0.000 0.556 360 A N 6.269 129.076 122.820 -0.023 0.000 2.313 360 A HA 0.290 4.610 4.320 -0.000 0.000 0.261 360 A C 1.173 178.743 177.584 -0.023 0.000 1.090 360 A CA -0.473 51.561 52.037 -0.004 0.000 0.807 360 A CB 0.789 19.788 19.000 -0.003 0.000 1.055 360 A HN 0.713 nan 8.150 nan 0.000 0.492 361 V N 1.240 121.149 119.914 -0.008 0.000 2.255 361 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 361 V C -0.508 175.559 176.094 -0.046 0.000 1.051 361 V CA 2.679 64.962 62.300 -0.028 0.000 1.018 361 V CB -1.849 29.949 31.823 -0.042 0.000 0.641 361 V HN 0.795 nan 8.190 nan 0.000 0.445 362 P HA -0.164 nan 4.420 nan 0.000 0.216 362 P C 1.693 178.956 177.300 -0.062 0.000 1.153 362 P CA 1.482 64.556 63.100 -0.043 0.000 0.848 362 P CB 0.022 31.703 31.700 -0.033 0.000 0.787 363 E N -0.716 119.443 120.200 -0.069 0.000 2.106 363 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 363 E C 1.848 178.355 176.600 -0.155 0.000 0.984 363 E CA 0.557 56.898 56.400 -0.099 0.000 0.806 363 E CB -0.427 29.222 29.700 -0.084 0.000 0.750 363 E HN 0.015 nan 8.360 nan 0.000 0.458 364 L N 1.658 122.793 121.223 -0.147 0.000 2.017 364 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 364 L C 2.119 178.865 176.870 -0.207 0.000 1.073 364 L CA 1.836 56.555 54.840 -0.202 0.000 0.745 364 L CB -0.273 41.693 42.059 -0.154 0.000 0.894 364 L HN -0.034 nan 8.230 nan 0.000 0.432 365 K N -0.559 119.770 120.400 -0.119 0.000 2.032 365 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 365 K C 1.810 178.352 176.600 -0.096 0.000 1.048 365 K CA 1.720 57.962 56.287 -0.074 0.000 0.927 365 K CB -0.467 32.019 32.500 -0.024 0.000 0.712 365 K HN 0.389 nan 8.250 nan 0.000 0.441 366 D N 0.205 120.540 120.400 -0.108 0.000 2.144 366 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 366 D C 1.900 178.090 176.300 -0.184 0.000 0.984 366 D CA 1.294 55.229 54.000 -0.107 0.000 0.834 366 D CB -0.368 40.381 40.800 -0.086 0.000 0.955 366 D HN 0.190 nan 8.370 nan 0.000 0.465 367 T N 0.761 115.117 114.554 -0.331 0.000 2.674 367 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 367 T C 1.910 176.212 174.700 -0.663 0.000 1.039 367 T CA 0.696 62.419 62.100 -0.629 0.000 1.150 367 T CB -0.143 68.191 68.868 -0.890 0.000 0.864 367 T HN 0.143 nan 8.240 nan 0.000 0.427 368 L N 0.560 121.423 121.223 -0.600 0.000 2.628 368 L HA 0.340 4.680 4.340 -0.000 0.000 0.229 368 L C 1.522 178.389 176.870 -0.005 0.000 1.137 368 L CA -0.081 54.381 54.840 -0.629 0.000 0.909 368 L CB -0.493 40.813 42.059 -1.254 0.000 1.137 368 L HN 0.473 nan 8.230 nan 0.000 0.470 369 G N 1.594 110.393 108.800 -0.002 0.000 2.323 369 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 369 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 369 G C 0.133 175.116 174.900 0.137 0.000 1.040 369 G CA -0.095 45.066 45.100 0.103 0.000 0.942 369 G HN 0.266 nan 8.290 nan 0.000 0.506 370 L N -0.801 120.474 121.223 0.087 0.000 2.410 370 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 370 L C 2.048 178.988 176.870 0.117 0.000 1.152 370 L CA -0.435 54.491 54.840 0.143 0.000 0.855 370 L CB 0.615 42.772 42.059 0.163 0.000 1.129 370 L HN 0.276 nan 8.230 nan 0.000 0.463 371 R N 2.306 122.877 120.500 0.119 0.000 2.119 371 R HA 0.169 4.509 4.340 -0.000 0.000 0.222 371 R C 0.303 176.674 176.300 0.119 0.000 1.088 371 R CA 0.906 57.059 56.100 0.088 0.000 0.984 371 R CB 0.146 30.479 30.300 0.054 0.000 0.884 371 R HN 0.784 nan 8.270 nan 0.000 0.447 372 A N -0.144 122.803 122.820 0.213 0.000 2.599 372 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 372 A C -1.194 176.696 177.584 0.510 0.000 1.101 372 A CA -0.752 51.455 52.037 0.282 0.000 0.674 372 A CB 1.421 20.585 19.000 0.272 0.000 1.277 372 A HN -0.025 nan 8.150 nan 0.000 0.419 373 V N -1.927 118.152 119.914 0.275 0.000 2.914 373 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 373 V C -2.921 173.037 176.094 -0.228 0.000 1.084 373 V CA -2.508 59.754 62.300 -0.064 0.000 0.963 373 V CB 1.687 33.426 31.823 -0.139 0.000 1.025 373 V HN 0.760 nan 8.190 nan 0.000 0.432 374 P HA 0.166 nan 4.420 nan 0.000 0.269 374 P C -0.150 176.848 177.300 -0.504 0.000 1.209 374 P CA 0.505 63.259 63.100 -0.576 0.000 0.776 374 P CB 0.323 31.541 31.700 -0.804 0.000 0.876 375 E N -1.498 118.436 120.200 -0.442 0.000 2.403 375 E HA -0.249 4.101 4.350 -0.000 0.000 0.241 375 E C 0.047 176.425 176.600 -0.371 0.000 1.201 375 E CA 0.921 57.067 56.400 -0.423 0.000 0.721 375 E CB -1.505 27.791 29.700 -0.673 0.000 1.245 375 E HN 0.647 nan 8.360 nan 0.000 0.392 376 E N 0.095 120.142 120.200 -0.254 0.000 2.414 376 E HA 0.044 4.394 4.350 -0.000 0.000 0.263 376 E C 0.649 177.139 176.600 -0.183 0.000 1.000 376 E CA 0.596 56.862 56.400 -0.223 0.000 0.914 376 E CB 0.374 30.008 29.700 -0.111 0.000 0.948 376 E HN 0.227 nan 8.360 nan 0.000 0.444 377 E N 1.617 121.700 120.200 -0.195 0.000 4.289 377 E HA -0.199 4.150 4.350 -0.000 0.000 0.375 377 E C 0.059 176.570 176.600 -0.149 0.000 0.624 377 E CA 1.482 57.800 56.400 -0.138 0.000 1.443 377 E CB -0.643 29.004 29.700 -0.088 0.000 1.807 377 E HN 0.568 nan 8.360 nan 0.000 0.378 378 K N -1.052 119.216 120.400 -0.220 0.000 2.380 378 K HA 0.345 4.665 4.320 -0.000 0.000 0.198 378 K C 1.096 177.557 176.600 -0.232 0.000 1.070 378 K CA 0.379 56.549 56.287 -0.195 0.000 1.040 378 K CB 0.983 33.372 32.500 -0.186 0.000 0.903 378 K HN 0.203 nan 8.250 nan 0.000 0.549 379 G N 2.014 110.588 108.800 -0.376 0.000 2.225 379 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 379 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 379 G C 0.798 175.448 174.900 -0.418 0.000 1.024 379 G CA 0.570 45.395 45.100 -0.458 0.000 0.784 379 G HN 0.262 nan 8.290 nan 0.000 0.507 380 V N -2.974 116.678 119.914 -0.437 0.000 3.217 380 V HA 0.502 4.622 4.120 -0.000 0.000 0.264 380 V C 0.746 176.792 176.094 -0.081 0.000 1.135 380 V CA 1.372 63.562 62.300 -0.184 0.000 1.142 380 V CB -1.164 30.615 31.823 -0.073 0.000 0.754 380 V HN 1.485 nan 8.190 nan 0.000 0.484 381 Y N -2.919 117.183 120.300 -0.330 0.000 2.624 381 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 381 Y C -0.121 175.487 175.900 -0.486 0.000 1.155 381 Y CA -1.342 56.614 58.100 -0.240 0.000 1.046 381 Y CB 0.690 39.056 38.460 -0.156 0.000 1.316 381 Y HN -0.002 nan 8.280 nan 0.000 0.457 382 H N 0.158 119.267 119.070 0.066 0.000 3.052 382 H HA 0.343 4.899 4.556 -0.000 0.000 0.257 382 H C -0.735 174.633 175.328 0.066 0.000 1.193 382 H CA 0.034 56.069 56.048 -0.021 0.000 1.072 382 H CB 1.488 31.215 29.762 -0.058 0.000 1.685 382 H HN 0.728 nan 8.280 nan 0.000 0.630 383 T N 0.877 115.577 114.554 0.243 0.000 2.900 383 T HA 0.103 4.453 4.350 -0.000 0.000 0.303 383 T C 0.891 175.619 174.700 0.047 0.000 1.142 383 T CA -0.568 61.602 62.100 0.117 0.000 1.007 383 T CB 2.486 71.406 68.868 0.087 0.000 1.156 383 T HN 0.036 nan 8.240 nan 0.000 0.490 384 L N 2.847 124.054 121.223 -0.026 0.000 2.079 384 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 384 L C 2.462 179.260 176.870 -0.120 0.000 1.081 384 L CA 2.342 57.121 54.840 -0.101 0.000 0.752 384 L CB -0.728 41.275 42.059 -0.094 0.000 0.896 384 L HN 0.681 nan 8.230 nan 0.000 0.433 385 S N -0.451 115.208 115.700 -0.067 0.000 2.356 385 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 385 S C 1.380 175.929 174.600 -0.086 0.000 1.032 385 S CA 0.710 58.874 58.200 -0.060 0.000 1.005 385 S CB -1.124 62.062 63.200 -0.024 0.000 0.867 385 S HN 0.684 nan 8.310 nan 0.000 0.449 391 L N 1.483 122.742 121.223 0.060 0.000 2.083 391 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 391 L C 2.128 178.924 176.870 -0.123 0.000 1.083 391 L CA 1.559 56.381 54.840 -0.029 0.000 0.752 391 L CB -0.879 41.243 42.059 0.106 0.000 0.899 391 L HN 0.076 nan 8.230 nan 0.000 0.433 392 L N -0.417 120.749 121.223 -0.095 0.000 2.093 392 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 392 L C 1.699 178.491 176.870 -0.130 0.000 1.085 392 L CA 0.917 55.708 54.840 -0.083 0.000 0.755 392 L CB -0.866 41.162 42.059 -0.052 0.000 0.904 392 L HN 0.524 nan 8.230 nan 0.000 0.435 393 G N 1.097 109.779 108.800 -0.196 0.000 2.160 393 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.251 393 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.251 393 G C 0.244 175.077 174.900 -0.111 0.000 1.008 393 G CA 0.650 45.630 45.100 -0.200 0.000 0.724 393 G HN 0.617 nan 8.290 nan 0.000 0.514 394 R N -2.335 118.117 120.500 -0.079 0.000 2.741 394 R HA 0.653 4.993 4.340 -0.000 0.000 0.276 394 R C -0.443 175.837 176.300 -0.032 0.000 1.028 394 R CA -1.306 54.766 56.100 -0.047 0.000 0.865 394 R CB 0.256 30.533 30.300 -0.040 0.000 1.268 394 R HN 0.279 nan 8.270 nan 0.000 0.475 395 L N 2.273 123.484 121.223 -0.020 0.000 2.578 395 L HA 0.200 4.540 4.340 -0.000 0.000 0.279 395 L C -1.954 174.906 176.870 -0.017 0.000 1.227 395 L CA -0.647 54.184 54.840 -0.014 0.000 0.900 395 L CB -0.137 41.917 42.059 -0.009 0.000 1.144 395 L HN 0.647 nan 8.230 nan 0.000 0.496 396 P HA 0.286 nan 4.420 nan 0.000 0.274 396 P C -1.273 176.020 177.300 -0.012 0.000 1.246 396 P CA -0.442 62.647 63.100 -0.017 0.000 0.795 396 P CB 0.818 32.505 31.700 -0.022 0.000 1.006 397 Q N -0.844 118.950 119.800 -0.011 0.000 2.456 397 Q HA 0.399 4.738 4.340 -0.000 0.000 0.283 397 Q C -0.733 175.263 176.000 -0.007 0.000 1.084 397 Q CA -0.847 54.952 55.803 -0.007 0.000 0.801 397 Q CB 1.432 30.167 28.738 -0.005 0.000 1.434 397 Q HN 0.261 nan 8.270 nan 0.000 0.419 398 T N 0.862 115.413 114.554 -0.004 0.000 2.908 398 T HA 0.266 4.616 4.350 -0.000 0.000 0.301 398 T C 1.088 175.787 174.700 -0.002 0.000 1.019 398 T CA 1.537 63.635 62.100 -0.003 0.000 1.152 398 T CB 0.113 68.980 68.868 -0.001 0.000 0.966 398 T HN 0.937 nan 8.240 nan 0.000 0.540 399 G N 3.242 112.040 108.800 -0.003 0.000 2.195 399 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 399 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 399 G C -0.055 174.842 174.900 -0.004 0.000 0.984 399 G CA -0.281 44.818 45.100 -0.001 0.000 0.633 399 G HN 0.692 nan 8.290 nan 0.000 0.525 400 D N 1.090 121.485 120.400 -0.009 0.000 2.458 400 D HA 0.396 5.036 4.640 -0.000 0.000 0.243 400 D C 0.685 176.969 176.300 -0.028 0.000 1.146 400 D CA 0.442 54.435 54.000 -0.011 0.000 0.877 400 D CB 0.610 41.402 40.800 -0.013 0.000 1.176 400 D HN 0.202 nan 8.370 nan 0.000 0.461 401 I N 1.878 122.430 120.570 -0.029 0.000 2.436 401 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 401 I C 0.615 176.671 176.117 -0.101 0.000 1.010 401 I CA -0.344 60.900 61.300 -0.093 0.000 1.098 401 I CB 1.539 39.495 38.000 -0.073 0.000 1.266 401 I HN 0.167 nan 8.210 nan 0.000 0.434 402 T N 5.780 120.209 114.554 -0.209 0.000 2.865 402 T HA 0.785 5.135 4.350 -0.000 0.000 0.294 402 T C -1.406 173.104 174.700 -0.316 0.000 1.119 402 T CA -0.278 61.774 62.100 -0.080 0.000 1.007 402 T CB 1.355 70.240 68.868 0.029 0.000 1.225 402 T HN 0.220 nan 8.240 nan 0.000 0.515 403 F N 1.281 121.338 119.950 0.179 0.000 2.565 403 F HA 0.632 5.159 4.527 -0.000 0.000 0.313 403 F C -0.754 175.272 175.800 0.378 0.000 1.091 403 F CA -0.912 57.226 58.000 0.231 0.000 0.915 403 F CB 1.802 40.894 39.000 0.152 0.000 1.208 403 F HN 0.444 nan 8.300 nan 0.000 0.453 404 W N 4.499 125.991 121.300 0.319 0.000 2.884 404 W HA 0.290 4.950 4.660 -0.000 0.000 0.336 404 W C -0.485 176.206 176.519 0.287 0.000 1.038 404 W CA -0.799 56.698 57.345 0.252 0.000 1.247 404 W CB 1.579 31.143 29.460 0.174 0.000 1.351 404 W HN 0.802 nan 8.180 nan 0.000 0.446 405 E N 5.949 125.913 120.200 -0.394 0.000 2.222 405 E HA -0.371 3.979 4.350 -0.000 0.000 0.189 405 E C 0.725 177.294 176.600 -0.052 0.000 1.415 405 E CA 1.625 57.774 56.400 -0.418 0.000 0.689 405 E CB -0.954 28.258 29.700 -0.814 0.000 1.107 405 E HN 0.778 nan 8.360 nan 0.000 0.350 406 N N -1.400 117.283 118.700 -0.029 0.000 2.965 406 N HA -0.236 4.504 4.740 -0.000 0.000 0.232 406 N C -1.150 174.218 175.510 -0.236 0.000 0.913 406 N CA 1.862 54.839 53.050 -0.122 0.000 0.981 406 N CB -1.781 36.578 38.487 -0.213 0.000 1.077 406 N HN 0.337 nan 8.380 nan 0.000 0.589 407 W N 1.934 123.322 121.300 0.146 0.000 2.475 407 W HA 0.532 5.192 4.660 -0.000 0.000 0.317 407 W C 0.942 177.542 176.519 0.136 0.000 1.046 407 W CA -0.872 56.563 57.345 0.150 0.000 1.215 407 W CB 1.053 30.594 29.460 0.136 0.000 1.335 407 W HN 0.056 nan 8.180 nan 0.000 0.471 408 R N 4.035 124.682 120.500 0.245 0.000 2.308 408 R HA 0.573 4.913 4.340 -0.000 0.000 0.305 408 R C -1.161 175.113 176.300 -0.043 0.000 1.053 408 R CA -0.259 55.744 56.100 -0.162 0.000 0.957 408 R CB 0.418 30.648 30.300 -0.117 0.000 1.022 408 R HN 0.668 nan 8.270 nan 0.000 0.461 409 L N 3.842 124.952 121.223 -0.187 0.000 2.376 409 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 409 L C -0.519 176.289 176.870 -0.103 0.000 0.987 409 L CA -0.578 54.225 54.840 -0.062 0.000 0.828 409 L CB 1.942 43.989 42.059 -0.021 0.000 1.249 409 L HN 0.673 nan 8.230 nan 0.000 0.409 410 E N 2.750 122.922 120.200 -0.046 0.000 2.176 410 E HA 0.415 4.765 4.350 -0.000 0.000 0.267 410 E C -1.175 175.413 176.600 -0.020 0.000 0.893 410 E CA -0.795 55.581 56.400 -0.040 0.000 0.761 410 E CB 2.060 31.748 29.700 -0.018 0.000 1.133 410 E HN 0.344 nan 8.360 nan 0.000 0.409 411 V N 6.862 126.762 119.914 -0.023 0.000 2.446 411 V HA -0.025 4.095 4.120 -0.000 0.000 0.276 411 V C 1.131 177.221 176.094 -0.006 0.000 1.030 411 V CA -0.025 62.266 62.300 -0.015 0.000 1.033 411 V CB 0.572 32.385 31.823 -0.017 0.000 0.993 411 V HN 0.825 nan 8.190 nan 0.000 0.477 412 I N 2.382 122.952 120.570 -0.001 0.000 2.867 412 I HA 0.217 4.387 4.170 -0.000 0.000 0.265 412 I C 0.800 176.919 176.117 0.003 0.000 1.162 412 I CA 1.143 62.445 61.300 0.004 0.000 1.471 412 I CB -0.272 37.734 38.000 0.010 0.000 1.123 412 I HN 0.697 nan 8.210 nan 0.000 0.440 416 S N 3.083 118.784 115.700 0.001 0.000 4.116 416 S HA -0.300 4.170 4.470 -0.000 0.000 0.623 416 S C 1.108 175.709 174.600 0.001 0.000 1.933 416 S CA 1.727 59.928 58.200 0.002 0.000 4.224 416 S CB -0.653 62.548 63.200 0.002 0.000 0.208 416 S HN 0.597 nan 8.310 nan 0.000 0.527 417 K N 1.214 121.616 120.400 0.003 0.000 2.426 417 K HA 0.205 4.525 4.320 -0.000 0.000 0.193 417 K C 0.886 177.488 176.600 0.003 0.000 1.028 417 K CA 0.162 56.451 56.287 0.003 0.000 1.047 417 K CB 0.103 32.606 32.500 0.006 0.000 0.821 417 K HN 0.243 nan 8.250 nan 0.000 0.513 418 R N 1.145 121.647 120.500 0.002 0.000 2.404 418 R HA 0.311 4.651 4.340 -0.000 0.000 0.291 418 R C -0.232 176.066 176.300 -0.004 0.000 1.025 418 R CA -0.454 55.647 56.100 0.001 0.000 0.991 418 R CB 0.913 31.215 30.300 0.003 0.000 1.053 418 R HN -0.002 nan 8.270 nan 0.000 0.479 419 I N 2.369 122.933 120.570 -0.009 0.000 2.598 419 I HA -0.127 4.043 4.170 -0.000 0.000 0.284 419 I C 1.104 177.216 176.117 -0.008 0.000 1.140 419 I CA 0.395 61.688 61.300 -0.012 0.000 1.420 419 I CB 0.785 38.773 38.000 -0.021 0.000 1.387 419 I HN 0.699 nan 8.210 nan 0.000 0.553 420 D N 4.678 125.076 120.400 -0.005 0.000 2.197 420 D HA 0.019 4.659 4.640 -0.000 0.000 0.212 420 D C 0.227 176.527 176.300 -0.001 0.000 0.963 420 D CA 1.302 55.301 54.000 -0.002 0.000 0.864 420 D CB 0.448 41.248 40.800 0.001 0.000 1.009 420 D HN 0.313 nan 8.370 nan 0.000 0.479 421 K N -0.524 119.876 120.400 -0.000 0.000 2.501 421 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 421 K C -1.749 174.853 176.600 0.004 0.000 0.934 421 K CA -0.688 55.602 56.287 0.006 0.000 0.797 421 K CB 2.649 35.156 32.500 0.011 0.000 1.270 421 K HN -0.224 nan 8.250 nan 0.000 0.431 422 V N 3.795 123.714 119.914 0.008 0.000 2.604 422 V HA 0.481 4.601 4.120 -0.000 0.000 0.305 422 V C -1.049 175.067 176.094 0.037 0.000 1.043 422 V CA -1.030 61.275 62.300 0.009 0.000 0.888 422 V CB 1.649 33.466 31.823 -0.011 0.000 0.995 422 V HN 0.642 nan 8.190 nan 0.000 0.429 423 L N 4.486 125.734 121.223 0.043 0.000 2.264 423 L HA 0.808 5.148 4.340 -0.000 0.000 0.289 423 L C 0.281 177.216 176.870 0.109 0.000 1.044 423 L CA -0.008 54.878 54.840 0.077 0.000 0.807 423 L CB 0.777 42.872 42.059 0.060 0.000 1.192 423 L HN 0.801 nan 8.230 nan 0.000 0.425 424 A N 3.697 126.627 122.820 0.183 0.000 2.287 424 A HA 0.784 5.104 4.320 -0.000 0.000 0.317 424 A C -0.345 177.555 177.584 0.527 0.000 1.220 424 A CA -0.399 51.811 52.037 0.288 0.000 0.835 424 A CB 0.577 19.633 19.000 0.093 0.000 1.180 424 A HN 0.697 nan 8.150 nan 0.000 0.500 425 T N 2.755 117.630 114.554 0.536 0.000 2.841 425 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 425 T C -0.174 174.628 174.700 0.170 0.000 1.000 425 T CA -0.735 61.593 62.100 0.381 0.000 0.977 425 T CB 1.334 70.304 68.868 0.170 0.000 0.979 425 T HN 0.767 nan 8.240 nan 0.000 0.446 426 K N 2.134 122.341 120.400 -0.321 0.000 2.218 426 K HA 0.454 4.774 4.320 -0.000 0.000 0.276 426 K C -0.731 175.667 176.600 -0.337 0.000 1.022 426 K CA -0.643 55.136 56.287 -0.846 0.000 0.946 426 K CB 0.484 32.263 32.500 -1.201 0.000 1.000 426 K HN 0.231 nan 8.250 nan 0.000 0.468 427 I N 3.227 123.627 120.570 -0.284 0.000 2.352 427 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 427 I C -0.532 175.512 176.117 -0.121 0.000 1.036 427 I CA 0.749 61.985 61.300 -0.106 0.000 1.336 427 I CB 0.194 38.177 38.000 -0.029 0.000 1.407 427 I HN 0.814 nan 8.210 nan 0.000 0.497 428 D N 0.000 120.354 120.400 -0.076 0.000 6.856 428 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 428 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 428 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 428 D HN 0.000 nan 8.370 nan 0.000 0.683