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 1dgr_1_Y DATA FIRST_RESID 331 DATA SEQUENCE MQLRRYAATL SEGDIIVIPS SFPVALKAAS DLNMVGIGVN AENNERNFLA DATA SEQUENCE GHKENVIRQI PRQVSDLTFP GSGEEVEELL ENQKESYFVD GQP 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 331 M HA 0.000 nan 4.480 nan 0.000 0.227 331 M C 0.000 176.293 176.300 -0.011 0.000 1.140 331 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 331 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 332 Q N 1.907 121.699 119.800 -0.014 0.000 2.295 332 Q HA 0.638 4.979 4.340 0.001 0.000 0.259 332 Q C -1.344 174.630 176.000 -0.043 0.000 0.966 332 Q CA -0.984 54.803 55.803 -0.025 0.000 0.763 332 Q CB 2.333 31.060 28.738 -0.019 0.000 1.283 332 Q HN 0.614 nan 8.270 nan 0.000 0.445 333 L N 2.404 123.593 121.223 -0.057 0.000 2.543 333 L HA 0.254 4.594 4.340 0.001 0.000 0.285 333 L C -0.517 176.288 176.870 -0.110 0.000 1.236 333 L CA 1.158 55.947 54.840 -0.085 0.000 0.871 333 L CB 0.343 42.357 42.059 -0.076 0.000 1.121 333 L HN 0.826 nan 8.230 nan 0.000 0.501 334 R N 3.949 124.354 120.500 -0.159 0.000 2.668 334 R HA 0.523 4.863 4.340 0.001 0.000 0.272 334 R C -1.472 174.589 176.300 -0.398 0.000 1.019 334 R CA -0.707 55.228 56.100 -0.274 0.000 0.894 334 R CB 1.015 31.127 30.300 -0.313 0.000 1.228 334 R HN 0.735 nan 8.270 nan 0.000 0.460 335 R N 3.418 123.659 120.500 -0.431 0.000 2.514 335 R HA 0.382 4.722 4.340 0.001 0.000 0.301 335 R C -1.237 174.758 176.300 -0.508 0.000 0.962 335 R CA -0.528 55.364 56.100 -0.347 0.000 0.882 335 R CB 0.925 31.129 30.300 -0.159 0.000 1.143 335 R HN 0.701 nan 8.270 nan 0.000 0.452 336 Y N 2.062 122.378 120.300 0.025 0.000 2.464 336 Y HA 0.466 5.016 4.550 0.001 0.000 0.326 336 Y C 0.183 176.103 175.900 0.033 0.000 0.969 336 Y CA -0.538 57.584 58.100 0.036 0.000 1.270 336 Y CB 1.888 40.382 38.460 0.057 0.000 1.103 336 Y HN 0.614 nan 8.280 nan 0.000 0.491 337 A N 2.387 125.273 122.820 0.111 0.000 2.325 337 A HA 0.999 5.320 4.320 0.001 0.000 0.333 337 A C -0.655 176.978 177.584 0.082 0.000 1.155 337 A CA -0.215 51.871 52.037 0.082 0.000 0.814 337 A CB 1.078 20.102 19.000 0.041 0.000 1.206 337 A HN 0.928 nan 8.150 nan 0.000 0.482 338 A N 0.600 123.461 122.820 0.069 0.000 2.590 338 A HA 0.663 4.983 4.320 0.001 0.000 0.296 338 A C -0.567 177.045 177.584 0.046 0.000 1.050 338 A CA -0.393 51.678 52.037 0.057 0.000 0.697 338 A CB 0.573 19.611 19.000 0.064 0.000 1.277 338 A HN 0.937 nan 8.150 nan 0.000 0.411 339 T N 2.534 117.110 114.554 0.037 0.000 2.767 339 T HA 0.590 4.940 4.350 0.001 0.000 0.284 339 T C -0.194 174.522 174.700 0.028 0.000 0.973 339 T CA -0.173 61.945 62.100 0.031 0.000 0.996 339 T CB 0.341 69.225 68.868 0.026 0.000 0.927 339 T HN 0.456 nan 8.240 nan 0.000 0.456 340 L N 2.472 123.711 121.223 0.027 0.000 2.322 340 L HA 0.583 4.923 4.340 0.001 0.000 0.279 340 L C 0.464 177.345 176.870 0.017 0.000 1.036 340 L CA -0.717 54.136 54.840 0.022 0.000 0.807 340 L CB 1.559 43.631 42.059 0.022 0.000 1.226 340 L HN 0.586 nan 8.230 nan 0.000 0.433 341 S N 0.355 116.063 115.700 0.014 0.000 2.704 341 S HA 0.307 4.778 4.470 0.001 0.000 0.305 341 S C -0.665 173.940 174.600 0.008 0.000 1.107 341 S CA -0.914 57.292 58.200 0.011 0.000 0.993 341 S CB 1.447 64.652 63.200 0.009 0.000 1.110 341 S HN 0.495 nan 8.310 nan 0.000 0.534 342 E N 0.492 120.696 120.200 0.006 0.000 2.529 342 E HA 0.263 4.614 4.350 0.001 0.000 0.259 342 E C 1.064 177.666 176.600 0.004 0.000 0.966 342 E CA 0.764 57.167 56.400 0.005 0.000 0.937 342 E CB -0.034 29.668 29.700 0.003 0.000 0.923 342 E HN 0.976 nan 8.360 nan 0.000 0.468 343 G N 3.220 112.022 108.800 0.003 0.000 2.241 343 G HA2 -0.227 3.733 3.960 0.001 0.000 0.244 343 G HA3 -0.227 3.733 3.960 0.001 0.000 0.244 343 G C 0.002 174.904 174.900 0.002 0.000 0.998 343 G CA 0.046 45.147 45.100 0.002 0.000 0.621 343 G HN 0.571 nan 8.290 nan 0.000 0.519 344 D N 0.361 120.764 120.400 0.005 0.000 2.362 344 D HA 0.624 5.264 4.640 0.001 0.000 0.242 344 D C 0.681 176.984 176.300 0.004 0.000 1.132 344 D CA 0.345 54.349 54.000 0.005 0.000 0.907 344 D CB 1.149 41.955 40.800 0.009 0.000 1.195 344 D HN 0.361 nan 8.370 nan 0.000 0.429 345 I N 1.355 121.926 120.570 0.001 0.000 2.647 345 I HA 0.382 4.552 4.170 0.001 0.000 0.295 345 I C -0.821 175.293 176.117 -0.005 0.000 1.078 345 I CA -0.995 60.303 61.300 -0.003 0.000 1.048 345 I CB 2.291 40.286 38.000 -0.009 0.000 1.239 345 I HN 0.139 nan 8.210 nan 0.000 0.421 346 I N 6.157 126.723 120.570 -0.006 0.000 2.582 346 I HA 0.491 4.661 4.170 0.001 0.000 0.292 346 I C -1.194 174.907 176.117 -0.026 0.000 1.066 346 I CA -0.488 60.806 61.300 -0.010 0.000 1.053 346 I CB 1.973 39.978 38.000 0.009 0.000 1.241 346 I HN 0.180 nan 8.210 nan 0.000 0.421 347 V N 8.219 128.104 119.914 -0.049 0.000 2.427 347 V HA 0.466 4.586 4.120 0.001 0.000 0.286 347 V C -0.041 176.001 176.094 -0.086 0.000 1.034 347 V CA -0.408 61.849 62.300 -0.071 0.000 0.893 347 V CB 1.444 33.212 31.823 -0.093 0.000 0.982 347 V HN 0.499 nan 8.190 nan 0.000 0.452 348 I N 6.645 127.166 120.570 -0.082 0.000 2.405 348 I HA 0.362 4.533 4.170 0.001 0.000 0.280 348 I C -2.138 173.883 176.117 -0.160 0.000 1.027 348 I CA -1.575 59.677 61.300 -0.081 0.000 1.161 348 I CB 1.623 39.610 38.000 -0.022 0.000 1.300 348 I HN 0.489 nan 8.210 nan 0.000 0.463 349 P HA 0.107 nan 4.420 nan 0.000 0.269 349 P C -0.228 176.886 177.300 -0.310 0.000 1.215 349 P CA -0.328 62.485 63.100 -0.479 0.000 0.780 349 P CB 0.489 31.542 31.700 -1.079 0.000 0.898 350 S N 0.523 116.100 115.700 -0.204 0.000 2.572 350 S HA 0.216 4.686 4.470 0.001 0.000 0.279 350 S C 0.663 175.275 174.600 0.021 0.000 1.341 350 S CA 0.266 58.421 58.200 -0.074 0.000 1.043 350 S CB 0.322 63.489 63.200 -0.055 0.000 0.887 350 S HN 0.486 nan 8.310 nan 0.000 0.516 351 S N -0.530 115.222 115.700 0.087 0.000 2.691 351 S HA -0.158 4.312 4.470 0.001 0.000 0.262 351 S C -0.166 174.613 174.600 0.299 0.000 1.284 351 S CA 1.024 59.320 58.200 0.161 0.000 1.372 351 S CB -1.693 61.603 63.200 0.161 0.000 1.693 351 S HN 0.684 nan 8.310 nan 0.000 0.647 352 F N 2.734 122.678 119.950 -0.010 0.000 2.420 352 F HA 0.465 4.992 4.527 0.001 0.000 0.352 352 F C -1.795 174.003 175.800 -0.004 0.000 1.108 352 F CA -2.396 55.607 58.000 0.006 0.000 1.162 352 F CB -0.147 38.861 39.000 0.013 0.000 1.118 352 F HN -0.109 nan 8.300 nan 0.000 0.510 353 P HA 0.303 nan 4.420 nan 0.000 0.271 353 P C -0.931 176.415 177.300 0.076 0.000 1.216 353 P CA -0.126 63.007 63.100 0.054 0.000 0.771 353 P CB 1.353 33.063 31.700 0.016 0.000 0.864 354 V N 1.465 121.406 119.914 0.046 0.000 3.114 354 V HA 0.886 5.006 4.120 0.001 0.000 0.308 354 V C -1.607 174.512 176.094 0.042 0.000 1.168 354 V CA -0.716 61.620 62.300 0.059 0.000 1.015 354 V CB 2.105 33.967 31.823 0.064 0.000 1.050 354 V HN 0.743 nan 8.190 nan 0.000 0.433 355 A N 5.203 128.060 122.820 0.061 0.000 2.589 355 A HA 0.906 5.227 4.320 0.001 0.000 0.296 355 A C -1.586 176.047 177.584 0.082 0.000 1.062 355 A CA -0.352 51.729 52.037 0.072 0.000 0.686 355 A CB 1.679 20.719 19.000 0.068 0.000 1.282 355 A HN 1.876 nan 8.150 nan 0.000 0.404 356 L N -1.053 120.230 121.223 0.100 0.000 2.472 356 L HA 0.802 5.143 4.340 0.001 0.000 0.260 356 L C -0.865 176.067 176.870 0.104 0.000 0.963 356 L CA -0.855 54.041 54.840 0.093 0.000 0.829 356 L CB 2.124 44.236 42.059 0.088 0.000 1.348 356 L HN 0.710 nan 8.230 nan 0.000 0.408 357 K N 2.157 122.605 120.400 0.080 0.000 2.221 357 K HA 0.783 5.104 4.320 0.001 0.000 0.258 357 K C -0.507 176.126 176.600 0.055 0.000 0.944 357 K CA -0.530 55.801 56.287 0.074 0.000 0.823 357 K CB 2.097 34.633 32.500 0.060 0.000 1.113 357 K HN 0.915 nan 8.250 nan 0.000 0.431 358 A N 3.495 126.344 122.820 0.048 0.000 2.457 358 A HA 0.333 4.653 4.320 0.001 0.000 0.298 358 A C 0.911 178.508 177.584 0.021 0.000 1.288 358 A CA 0.165 52.218 52.037 0.026 0.000 0.956 358 A CB 0.112 19.118 19.000 0.009 0.000 1.135 358 A HN 0.904 nan 8.150 nan 0.000 0.535 359 A N 2.579 125.412 122.820 0.021 0.000 2.067 359 A HA 0.283 4.603 4.320 0.001 0.000 0.219 359 A C 1.401 178.991 177.584 0.011 0.000 1.158 359 A CA 1.533 53.581 52.037 0.017 0.000 0.661 359 A CB -0.339 18.672 19.000 0.018 0.000 0.801 359 A HN 1.689 nan 8.150 nan 0.000 0.452 360 S N -1.774 113.930 115.700 0.007 0.000 2.752 360 S HA 0.447 4.917 4.470 0.001 0.000 0.284 360 S C -1.704 172.894 174.600 -0.004 0.000 1.189 360 S CA -0.860 57.341 58.200 0.002 0.000 0.835 360 S CB 0.404 63.605 63.200 0.002 0.000 1.192 360 S HN -0.013 nan 8.310 nan 0.000 0.506 361 D N 1.153 121.548 120.400 -0.009 0.000 2.412 361 D HA 0.423 5.063 4.640 0.001 0.000 0.257 361 D C -0.513 175.777 176.300 -0.017 0.000 1.217 361 D CA 0.309 54.299 54.000 -0.017 0.000 0.897 361 D CB 0.350 41.139 40.800 -0.018 0.000 1.132 361 D HN 0.481 nan 8.370 nan 0.000 0.493 362 L N 3.169 124.377 121.223 -0.024 0.000 2.325 362 L HA 0.450 4.791 4.340 0.001 0.000 0.278 362 L C -0.627 176.228 176.870 -0.026 0.000 1.023 362 L CA -0.445 54.384 54.840 -0.018 0.000 0.811 362 L CB 1.464 43.517 42.059 -0.009 0.000 1.249 362 L HN 0.333 nan 8.230 nan 0.000 0.431 363 N N 5.643 124.334 118.700 -0.015 0.000 2.430 363 N HA 0.530 5.270 4.740 0.001 0.000 0.290 363 N C -1.739 173.770 175.510 -0.003 0.000 1.063 363 N CA -0.518 52.523 53.050 -0.014 0.000 0.883 363 N CB 1.186 39.664 38.487 -0.014 0.000 1.465 363 N HN 0.644 nan 8.380 nan 0.000 0.493 364 M N 2.291 121.892 119.600 0.003 0.000 2.572 364 M HA 0.447 4.927 4.480 0.001 0.000 0.299 364 M C -1.036 175.271 176.300 0.012 0.000 1.205 364 M CA -1.032 54.274 55.300 0.011 0.000 0.876 364 M CB 2.541 35.154 32.600 0.021 0.000 1.728 364 M HN 0.088 nan 8.290 nan 0.000 0.458 365 V N 1.069 120.989 119.914 0.009 0.000 2.487 365 V HA 0.798 4.918 4.120 0.001 0.000 0.298 365 V C 0.091 176.190 176.094 0.008 0.000 1.028 365 V CA -0.520 61.785 62.300 0.008 0.000 0.860 365 V CB 1.866 33.691 31.823 0.003 0.000 0.991 365 V HN 1.011 nan 8.190 nan 0.000 0.427 366 G N 4.231 113.037 108.800 0.009 0.000 2.448 366 G HA2 0.801 4.762 3.960 0.001 0.000 0.324 366 G HA3 0.801 4.762 3.960 0.001 0.000 0.324 366 G C -1.172 173.727 174.900 -0.002 0.000 1.203 366 G CA -0.575 44.527 45.100 0.004 0.000 0.954 366 G HN 0.600 nan 8.290 nan 0.000 0.480 367 I N 1.488 122.053 120.570 -0.008 0.000 2.439 367 I HA 0.403 4.574 4.170 0.001 0.000 0.283 367 I C 0.457 176.564 176.117 -0.018 0.000 1.023 367 I CA -0.717 60.576 61.300 -0.012 0.000 1.100 367 I CB 2.194 40.186 38.000 -0.013 0.000 1.238 367 I HN 0.567 nan 8.210 nan 0.000 0.445 368 G N 5.831 114.621 108.800 -0.018 0.000 2.343 368 G HA2 0.595 4.556 3.960 0.001 0.000 0.319 368 G HA3 0.595 4.556 3.960 0.001 0.000 0.319 368 G C -0.353 174.532 174.900 -0.025 0.000 1.126 368 G CA -0.452 44.633 45.100 -0.024 0.000 0.889 368 G HN 0.450 nan 8.290 nan 0.000 0.457 369 V N 0.947 120.842 119.914 -0.032 0.000 2.834 369 V HA 0.678 4.799 4.120 0.001 0.000 0.313 369 V C 0.709 176.784 176.094 -0.031 0.000 1.060 369 V CA -0.800 61.482 62.300 -0.030 0.000 0.989 369 V CB 1.424 33.227 31.823 -0.034 0.000 1.041 369 V HN 0.936 nan 8.190 nan 0.000 0.459 370 N N 0.713 119.397 118.700 -0.026 0.000 2.747 370 N HA -0.199 4.541 4.740 0.001 0.000 0.249 370 N C 0.901 176.398 175.510 -0.021 0.000 1.107 370 N CA 1.383 54.419 53.050 -0.024 0.000 0.707 370 N CB -1.091 37.378 38.487 -0.030 0.000 1.054 370 N HN 1.332 nan 8.380 nan 0.000 0.555 371 A N -0.132 122.677 122.820 -0.018 0.000 1.972 371 A HA -0.123 4.197 4.320 0.001 0.000 0.219 371 A C 0.963 178.541 177.584 -0.011 0.000 1.169 371 A CA 1.253 53.281 52.037 -0.015 0.000 0.635 371 A CB -0.306 18.686 19.000 -0.013 0.000 0.810 371 A HN 0.638 nan 8.150 nan 0.000 0.446 372 E N 0.597 120.792 120.200 -0.009 0.000 2.652 372 E HA -0.114 4.237 4.350 0.001 0.000 0.255 372 E C -0.137 176.460 176.600 -0.005 0.000 0.952 372 E CA 0.344 56.740 56.400 -0.006 0.000 0.947 372 E CB -0.082 29.615 29.700 -0.006 0.000 0.912 372 E HN 0.453 nan 8.360 nan 0.000 0.489 373 N N 2.348 121.046 118.700 -0.002 0.000 2.850 373 N HA -0.249 4.491 4.740 0.001 0.000 0.249 373 N C -0.637 174.872 175.510 -0.001 0.000 1.060 373 N CA 0.891 53.941 53.050 -0.000 0.000 0.825 373 N CB -1.216 37.271 38.487 -0.000 0.000 1.132 373 N HN 0.610 nan 8.380 nan 0.000 0.564 374 N N 1.631 120.329 118.700 -0.004 0.000 2.492 374 N HA 0.119 4.860 4.740 0.001 0.000 0.260 374 N C -0.462 175.047 175.510 -0.001 0.000 1.215 374 N CA 0.579 53.625 53.050 -0.006 0.000 0.923 374 N CB 0.643 39.123 38.487 -0.012 0.000 1.092 374 N HN 0.278 nan 8.380 nan 0.000 0.448 375 E N 1.913 122.113 120.200 -0.001 0.000 2.272 375 E HA 0.292 4.642 4.350 0.001 0.000 0.269 375 E C -1.193 175.405 176.600 -0.003 0.000 0.877 375 E CA -0.851 55.554 56.400 0.009 0.000 0.755 375 E CB 1.131 30.842 29.700 0.018 0.000 1.192 375 E HN 0.509 nan 8.360 nan 0.000 0.422 376 R N 3.462 123.965 120.500 0.005 0.000 2.265 376 R HA 0.322 4.663 4.340 0.001 0.000 0.319 376 R C -0.869 175.416 176.300 -0.024 0.000 1.006 376 R CA -0.395 55.669 56.100 -0.060 0.000 0.880 376 R CB 0.660 30.916 30.300 -0.072 0.000 1.077 376 R HN 0.498 nan 8.270 nan 0.000 0.454 377 N N 4.662 123.302 118.700 -0.100 0.000 2.424 377 N HA 0.214 4.954 4.740 0.001 0.000 0.271 377 N C -1.231 174.219 175.510 -0.100 0.000 0.985 377 N CA -0.229 52.816 53.050 -0.007 0.000 0.921 377 N CB 1.289 39.779 38.487 0.005 0.000 1.149 377 N HN 0.272 nan 8.380 nan 0.000 0.492 378 F N 1.140 121.109 119.950 0.031 0.000 2.397 378 F HA 0.332 4.860 4.527 0.001 0.000 0.331 378 F C 1.598 177.402 175.800 0.007 0.000 1.090 378 F CA -0.622 57.390 58.000 0.021 0.000 1.065 378 F CB 1.369 40.381 39.000 0.021 0.000 1.184 378 F HN 0.315 nan 8.300 nan 0.000 0.499 379 L N 1.781 123.106 121.223 0.171 0.000 2.638 379 L HA 0.467 4.808 4.340 0.001 0.000 0.232 379 L C 0.468 177.385 176.870 0.078 0.000 1.099 379 L CA 0.088 54.987 54.840 0.098 0.000 0.883 379 L CB -0.004 42.092 42.059 0.062 0.000 1.136 379 L HN 0.662 nan 8.230 nan 0.000 0.492 380 A N -0.768 122.114 122.820 0.103 0.000 2.569 380 A HA 0.819 5.139 4.320 0.001 0.000 0.290 380 A C -0.115 177.475 177.584 0.010 0.000 1.136 380 A CA -0.054 52.010 52.037 0.045 0.000 0.710 380 A CB 1.163 20.189 19.000 0.043 0.000 1.303 380 A HN 0.173 nan 8.150 nan 0.000 0.413 381 G N -1.022 107.756 108.800 -0.037 0.000 2.631 381 G HA2 0.090 4.051 3.960 0.001 0.000 0.504 381 G HA3 0.090 4.051 3.960 0.001 0.000 0.504 381 G C 0.089 174.931 174.900 -0.097 0.000 1.306 381 G CA 0.814 45.847 45.100 -0.111 0.000 0.897 381 G HN 1.939 nan 8.290 nan 0.000 0.520 382 H N 0.403 119.322 119.070 -0.252 0.000 2.439 382 H HA 0.337 4.893 4.556 0.001 0.000 0.299 382 H C 1.327 176.524 175.328 -0.217 0.000 1.033 382 H CA 1.648 57.577 56.048 -0.199 0.000 1.348 382 H CB 0.177 29.837 29.762 -0.171 0.000 1.449 382 H HN 0.466 nan 8.280 nan 0.000 0.544 383 K N 1.052 121.216 120.400 -0.393 0.000 2.130 383 K HA 0.150 4.471 4.320 0.001 0.000 0.268 383 K C -0.320 176.099 176.600 -0.302 0.000 0.983 383 K CA -0.143 55.930 56.287 -0.357 0.000 0.893 383 K CB 1.207 33.529 32.500 -0.297 0.000 1.066 383 K HN 0.288 nan 8.250 nan 0.000 0.450 384 E N 0.563 120.691 120.200 -0.120 0.000 2.476 384 E HA -0.270 4.081 4.350 0.001 0.000 0.251 384 E C -0.589 176.065 176.600 0.090 0.000 1.130 384 E CA 0.126 56.546 56.400 0.033 0.000 0.736 384 E CB -1.076 28.729 29.700 0.176 0.000 1.298 384 E HN 0.459 nan 8.360 nan 0.000 0.400 385 N N 1.111 119.807 118.700 -0.007 0.000 2.527 385 N HA 0.129 4.869 4.740 0.001 0.000 0.236 385 N C 1.082 176.611 175.510 0.032 0.000 0.999 385 N CA 0.422 53.490 53.050 0.031 0.000 0.935 385 N CB 1.402 39.863 38.487 -0.043 0.000 1.132 385 N HN 0.126 nan 8.380 nan 0.000 0.511 386 V N 3.188 123.143 119.914 0.068 0.000 2.469 386 V HA -0.203 3.918 4.120 0.001 0.000 0.251 386 V C 1.948 178.076 176.094 0.057 0.000 1.064 386 V CA 1.342 63.676 62.300 0.056 0.000 1.066 386 V CB -0.675 31.184 31.823 0.061 0.000 0.667 386 V HN 0.587 nan 8.190 nan 0.000 0.461 387 I N -0.043 120.568 120.570 0.068 0.000 2.394 387 I HA -0.157 4.014 4.170 0.001 0.000 0.251 387 I C 2.951 179.108 176.117 0.067 0.000 1.136 387 I CA 1.661 63.019 61.300 0.096 0.000 1.425 387 I CB -0.506 37.552 38.000 0.097 0.000 1.079 387 I HN 0.211 nan 8.210 nan 0.000 0.425 388 R N 0.560 121.073 120.500 0.021 0.000 2.241 388 R HA -0.124 4.216 4.340 0.001 0.000 0.224 388 R C 1.924 178.226 176.300 0.004 0.000 1.101 388 R CA 0.770 56.867 56.100 -0.004 0.000 0.995 388 R CB -0.009 30.259 30.300 -0.055 0.000 0.870 388 R HN 0.394 nan 8.270 nan 0.000 0.463 389 Q N -0.020 119.789 119.800 0.014 0.000 2.425 389 Q HA 0.109 4.449 4.340 0.001 0.000 0.204 389 Q C 0.344 176.360 176.000 0.026 0.000 0.933 389 Q CA 0.441 56.252 55.803 0.014 0.000 0.939 389 Q CB 0.406 29.152 28.738 0.012 0.000 1.044 389 Q HN 0.354 nan 8.270 nan 0.000 0.513 390 I N 3.295 123.892 120.570 0.046 0.000 2.471 390 I HA 0.090 4.260 4.170 0.001 0.000 0.286 390 I C -1.995 174.150 176.117 0.047 0.000 1.079 390 I CA -1.852 59.478 61.300 0.050 0.000 1.398 390 I CB 0.523 38.571 38.000 0.079 0.000 1.403 390 I HN -0.175 nan 8.210 nan 0.000 0.530 391 P HA 0.012 nan 4.420 nan 0.000 0.266 391 P C 0.614 177.937 177.300 0.038 0.000 1.193 391 P CA -0.183 62.933 63.100 0.028 0.000 0.770 391 P CB 0.571 32.282 31.700 0.018 0.000 0.836 392 R N 1.847 122.367 120.500 0.034 0.000 2.096 392 R HA -0.282 4.058 4.340 0.001 0.000 0.240 392 R C 1.732 178.055 176.300 0.038 0.000 1.139 392 R CA 2.022 58.146 56.100 0.040 0.000 0.952 392 R CB -0.311 30.006 30.300 0.029 0.000 0.854 392 R HN 0.471 nan 8.270 nan 0.000 0.436 393 Q N -0.120 119.695 119.800 0.025 0.000 2.045 393 Q HA -0.170 4.170 4.340 0.001 0.000 0.206 393 Q C 2.128 178.137 176.000 0.016 0.000 0.991 393 Q CA 1.954 57.768 55.803 0.018 0.000 0.851 393 Q CB -0.703 28.041 28.738 0.010 0.000 0.911 393 Q HN 0.314 nan 8.270 nan 0.000 0.418 394 V N -0.444 119.478 119.914 0.012 0.000 2.453 394 V HA -0.200 3.921 4.120 0.001 0.000 0.247 394 V C 1.862 177.954 176.094 -0.002 0.000 1.048 394 V CA 1.962 64.259 62.300 -0.005 0.000 1.049 394 V CB -0.361 31.455 31.823 -0.013 0.000 0.672 394 V HN 0.375 nan 8.190 nan 0.000 0.457 395 S N 0.213 115.945 115.700 0.053 0.000 2.359 395 S HA -0.274 4.196 4.470 0.001 0.000 0.224 395 S C 1.684 176.373 174.600 0.149 0.000 1.035 395 S CA 2.144 60.433 58.200 0.148 0.000 1.018 395 S CB -0.596 62.738 63.200 0.223 0.000 0.876 395 S HN 0.903 nan 8.310 nan 0.000 0.448 396 D N 0.867 121.325 120.400 0.098 0.000 2.158 396 D HA -0.104 4.537 4.640 0.001 0.000 0.197 396 D C 1.699 178.025 176.300 0.044 0.000 0.995 396 D CA 0.993 55.041 54.000 0.080 0.000 0.846 396 D CB -0.119 40.710 40.800 0.049 0.000 0.941 396 D HN 0.328 nan 8.370 nan 0.000 0.456 397 L N -0.499 120.725 121.223 0.001 0.000 2.270 397 L HA 0.024 4.364 4.340 0.001 0.000 0.210 397 L C 2.447 179.264 176.870 -0.089 0.000 1.104 397 L CA 1.322 56.143 54.840 -0.032 0.000 0.804 397 L CB -0.417 41.620 42.059 -0.036 0.000 0.937 397 L HN 0.258 nan 8.230 nan 0.000 0.450 398 T N -3.040 111.407 114.554 -0.178 0.000 3.057 398 T HA 0.095 4.446 4.350 0.001 0.000 0.254 398 T C 0.417 174.800 174.700 -0.528 0.000 1.094 398 T CA -0.026 61.838 62.100 -0.392 0.000 1.088 398 T CB -0.045 68.474 68.868 -0.582 0.000 0.934 398 T HN -0.044 nan 8.240 nan 0.000 0.497 399 F N 1.657 121.605 119.950 -0.003 0.000 2.522 399 F HA 0.469 4.996 4.527 0.001 0.000 0.324 399 F C -1.418 174.380 175.800 -0.003 0.000 1.077 399 F CA -2.716 55.282 58.000 -0.003 0.000 0.944 399 F CB 2.055 41.053 39.000 -0.002 0.000 1.175 399 F HN -0.236 nan 8.300 nan 0.000 0.468 400 P HA -0.071 nan 4.420 nan 0.000 0.218 400 P C 0.716 178.069 177.300 0.088 0.000 1.148 400 P CA 0.876 64.041 63.100 0.108 0.000 0.822 400 P CB 0.078 31.829 31.700 0.086 0.000 0.784 401 G N 0.236 109.097 108.800 0.101 0.000 2.553 401 G HA2 0.347 4.307 3.960 0.001 0.000 0.278 401 G HA3 0.347 4.307 3.960 0.001 0.000 0.278 401 G C -0.231 174.712 174.900 0.071 0.000 1.349 401 G CA -0.046 45.089 45.100 0.058 0.000 1.037 401 G HN 0.334 nan 8.290 nan 0.000 0.508 402 S N -1.676 114.051 115.700 0.046 0.000 2.654 402 S HA 0.527 4.997 4.470 0.001 0.000 0.283 402 S C 1.600 176.230 174.600 0.050 0.000 1.180 402 S CA 0.160 58.388 58.200 0.046 0.000 1.021 402 S CB 1.339 64.556 63.200 0.028 0.000 1.018 402 S HN 1.059 nan 8.310 nan 0.000 0.532 403 G N 1.022 109.854 108.800 0.054 0.000 2.513 403 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 403 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 403 G C 1.054 175.974 174.900 0.033 0.000 1.160 403 G CA 1.343 46.476 45.100 0.054 0.000 0.767 403 G HN 0.787 nan 8.290 nan 0.000 0.571 404 E N 0.476 120.689 120.200 0.022 0.000 2.051 404 E HA -0.029 4.321 4.350 0.001 0.000 0.192 404 E C 2.508 179.110 176.600 0.003 0.000 0.991 404 E CA 1.262 57.669 56.400 0.012 0.000 0.799 404 E CB -0.218 29.488 29.700 0.009 0.000 0.748 404 E HN 0.626 nan 8.360 nan 0.000 0.449 405 E N -0.036 120.165 120.200 0.002 0.000 2.058 405 E HA -0.195 4.156 4.350 0.001 0.000 0.194 405 E C 2.146 178.728 176.600 -0.030 0.000 0.997 405 E CA 1.454 57.848 56.400 -0.011 0.000 0.801 405 E CB -0.127 29.569 29.700 -0.006 0.000 0.746 405 E HN 0.064 nan 8.360 nan 0.000 0.450 406 V N 1.349 121.244 119.914 -0.031 0.000 2.287 406 V HA -0.297 3.824 4.120 0.001 0.000 0.248 406 V C 2.369 178.423 176.094 -0.068 0.000 1.053 406 V CA 2.173 64.421 62.300 -0.086 0.000 1.027 406 V CB -0.511 31.276 31.823 -0.059 0.000 0.646 406 V HN 0.310 nan 8.190 nan 0.000 0.447 407 E N -0.084 120.102 120.200 -0.023 0.000 2.085 407 E HA -0.260 4.090 4.350 0.001 0.000 0.194 407 E C 2.221 178.812 176.600 -0.015 0.000 0.994 407 E CA 1.682 58.075 56.400 -0.012 0.000 0.801 407 E CB -0.063 29.640 29.700 0.005 0.000 0.743 407 E HN 0.710 nan 8.360 nan 0.000 0.453 408 E N 0.228 120.417 120.200 -0.017 0.000 2.047 408 E HA -0.203 4.147 4.350 0.001 0.000 0.191 408 E C 2.249 178.833 176.600 -0.025 0.000 0.987 408 E CA 0.874 57.264 56.400 -0.016 0.000 0.799 408 E CB -0.193 29.498 29.700 -0.016 0.000 0.752 408 E HN 0.210 nan 8.360 nan 0.000 0.449 409 L N 1.283 122.481 121.223 -0.042 0.000 2.043 409 L HA -0.194 4.146 4.340 0.001 0.000 0.212 409 L C 2.050 178.890 176.870 -0.050 0.000 1.075 409 L CA 1.620 56.428 54.840 -0.054 0.000 0.752 409 L CB -0.349 41.660 42.059 -0.085 0.000 0.891 409 L HN 0.109 nan 8.230 nan 0.000 0.432 410 L N -0.870 120.322 121.223 -0.052 0.000 2.551 410 L HA -0.048 4.292 4.340 0.001 0.000 0.228 410 L C 2.003 178.877 176.870 0.006 0.000 1.153 410 L CA 0.298 55.117 54.840 -0.036 0.000 0.851 410 L CB -0.466 41.567 42.059 -0.044 0.000 0.959 410 L HN 0.291 nan 8.230 nan 0.000 0.451 411 E N -0.403 119.802 120.200 0.008 0.000 2.415 411 E HA -0.003 4.347 4.350 0.001 0.000 0.197 411 E C 1.495 178.092 176.600 -0.005 0.000 1.007 411 E CA 0.058 56.475 56.400 0.029 0.000 0.890 411 E CB 0.124 29.835 29.700 0.019 0.000 0.891 411 E HN 0.459 nan 8.360 nan 0.000 0.496 412 N N 1.292 119.983 118.700 -0.016 0.000 2.043 412 N HA -0.156 4.584 4.740 0.001 0.000 0.193 412 N C 1.078 176.570 175.510 -0.030 0.000 1.037 412 N CA 0.815 53.850 53.050 -0.025 0.000 0.851 412 N CB -0.375 38.097 38.487 -0.024 0.000 1.027 412 N HN 0.112 nan 8.380 nan 0.000 0.422 413 Q N 1.884 121.672 119.800 -0.021 0.000 2.262 413 Q HA 0.018 4.359 4.340 0.001 0.000 0.272 413 Q C 0.363 176.339 176.000 -0.041 0.000 1.076 413 Q CA 0.376 56.164 55.803 -0.025 0.000 0.905 413 Q CB 0.626 29.354 28.738 -0.017 0.000 1.182 413 Q HN -0.034 nan 8.270 nan 0.000 0.390 414 K N 2.373 122.730 120.400 -0.071 0.000 2.284 414 K HA 0.124 4.444 4.320 0.001 0.000 0.198 414 K C 0.126 176.659 176.600 -0.111 0.000 1.048 414 K CA 0.245 56.452 56.287 -0.133 0.000 0.987 414 K CB 0.381 32.803 32.500 -0.129 0.000 0.800 414 K HN 0.525 nan 8.250 nan 0.000 0.486 415 E N 1.270 121.427 120.200 -0.073 0.000 2.397 415 E HA 0.183 4.533 4.350 0.001 0.000 0.254 415 E C -0.416 176.095 176.600 -0.149 0.000 1.231 415 E CA 0.061 56.416 56.400 -0.076 0.000 0.954 415 E CB 0.864 30.546 29.700 -0.029 0.000 1.024 415 E HN -0.155 nan 8.360 nan 0.000 0.481 416 S N -0.124 115.424 115.700 -0.254 0.000 2.541 416 S HA 0.425 4.896 4.470 0.001 0.000 0.280 416 S C -0.732 173.462 174.600 -0.677 0.000 1.112 416 S CA -0.527 57.280 58.200 -0.655 0.000 0.925 416 S CB 1.027 63.624 63.200 -1.006 0.000 1.067 416 S HN 0.596 nan 8.310 nan 0.000 0.479 417 Y N -0.187 119.826 120.300 -0.478 0.000 2.728 417 Y HA -0.324 4.226 4.550 0.001 0.000 0.481 417 Y C 0.008 175.612 175.900 -0.494 0.000 1.108 417 Y CA 1.275 58.980 58.100 -0.658 0.000 2.921 417 Y CB -1.466 36.455 38.460 -0.897 0.000 1.016 417 Y HN 0.617 nan 8.280 nan 0.000 0.580 418 F N 0.842 120.900 119.950 0.180 0.000 2.469 418 F HA 0.624 5.152 4.527 0.001 0.000 0.332 418 F C 0.404 176.241 175.800 0.062 0.000 1.103 418 F CA -0.947 57.126 58.000 0.122 0.000 0.979 418 F CB 1.788 40.855 39.000 0.112 0.000 1.137 418 F HN 0.094 nan 8.300 nan 0.000 0.463 419 V N -1.491 118.558 119.914 0.224 0.000 3.156 419 V HA 0.612 4.733 4.120 0.001 0.000 0.310 419 V C -1.275 174.881 176.094 0.103 0.000 1.234 419 V CA -1.139 61.234 62.300 0.122 0.000 1.065 419 V CB 1.870 33.734 31.823 0.068 0.000 1.088 419 V HN 0.598 nan 8.190 nan 0.000 0.451 420 D N 0.887 121.326 120.400 0.065 0.000 2.338 420 D HA 0.457 5.097 4.640 0.001 0.000 0.255 420 D C 1.010 177.338 176.300 0.046 0.000 1.237 420 D CA 0.703 54.733 54.000 0.049 0.000 0.883 420 D CB 1.042 41.861 40.800 0.031 0.000 1.087 420 D HN 1.020 nan 8.370 nan 0.000 0.485 421 G N 3.617 112.447 108.800 0.050 0.000 3.379 421 G HA2 -0.033 3.927 3.960 0.001 0.000 0.253 421 G HA3 -0.033 3.927 3.960 0.001 0.000 0.253 421 G C 0.232 175.151 174.900 0.032 0.000 1.262 421 G CA -0.375 44.752 45.100 0.045 0.000 0.959 421 G HN 0.384 nan 8.290 nan 0.000 0.524 422 Q N 1.140 120.955 119.800 0.026 0.000 2.352 422 Q HA 0.299 4.640 4.340 0.001 0.000 0.260 422 Q C -1.612 174.397 176.000 0.016 0.000 0.976 422 Q CA -1.276 54.538 55.803 0.019 0.000 0.881 422 Q CB 0.583 29.330 28.738 0.015 0.000 1.235 422 Q HN 0.169 nan 8.270 nan 0.000 0.419 423 P HA 0.000 nan 4.420 nan 0.000 0.216 423 P CA 0.000 63.106 63.100 0.010 0.000 0.800 423 P CB 0.000 31.706 31.700 0.009 0.000 0.726