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 1r4o_1_A DATA FIRST_RESID 434 DATA SEQUENCE MKPARPCLVC SDEASGCHYG VLTCGSCKVF FKRAVEGQHN YLCAGRNDCI DATA SEQUENCE IDKIRRKNCP ACRYRKCLQA GMNLEARKTK 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 434 M HA 0.000 nan 4.480 nan 0.000 0.227 434 M C 0.000 176.295 176.300 -0.008 0.000 1.140 434 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 434 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 435 K N 2.257 122.652 120.400 -0.008 0.000 2.600 435 K HA 0.745 5.067 4.320 0.003 0.000 0.262 435 K C -3.084 173.511 176.600 -0.009 0.000 0.935 435 K CA -1.323 54.959 56.287 -0.009 0.000 0.866 435 K CB 0.945 33.439 32.500 -0.010 0.000 1.354 435 K HN 0.368 nan 8.250 nan 0.000 0.419 436 P HA 0.237 nan 4.420 nan 0.000 0.269 436 P C -1.335 175.960 177.300 -0.010 0.000 1.252 436 P CA -0.213 62.882 63.100 -0.009 0.000 0.780 436 P CB 0.846 32.541 31.700 -0.008 0.000 0.829 437 A N 3.526 126.341 122.820 -0.009 0.000 2.353 437 A HA 0.768 5.090 4.320 0.003 0.000 0.299 437 A C 0.595 178.175 177.584 -0.008 0.000 1.089 437 A CA -0.337 51.694 52.037 -0.011 0.000 0.736 437 A CB 1.236 20.229 19.000 -0.013 0.000 1.195 437 A HN 0.404 nan 8.150 nan 0.000 0.447 438 R N 0.529 121.025 120.500 -0.006 0.000 1.511 438 R HA -0.038 4.303 4.340 0.003 0.000 0.206 438 R C -3.114 173.187 176.300 0.002 0.000 0.595 438 R CA 1.595 57.694 56.100 -0.002 0.000 2.641 438 R CB -0.715 29.584 30.300 -0.003 0.000 1.275 438 R HN 0.611 nan 8.270 nan 0.000 0.438 439 P HA 0.381 nan 4.420 nan 0.000 0.307 439 P C -0.613 176.691 177.300 0.006 0.000 1.385 439 P CA -0.630 62.472 63.100 0.004 0.000 1.108 439 P CB 2.136 33.836 31.700 -0.001 0.000 1.505 440 C N 2.796 122.104 119.300 0.012 0.000 2.502 440 C HA -0.028 4.434 4.460 0.003 0.000 0.404 440 C C 2.104 177.098 174.990 0.007 0.000 1.409 440 C CA 0.191 59.220 59.018 0.018 0.000 1.648 440 C CB -1.709 26.044 27.740 0.021 0.000 2.571 440 C HN 0.514 nan 8.230 nan 0.000 0.601 441 L N 5.562 126.790 121.223 0.008 0.000 2.478 441 L HA 0.040 4.382 4.340 0.003 0.000 0.223 441 L C 1.894 178.760 176.870 -0.008 0.000 1.140 441 L CA 1.337 56.175 54.840 -0.003 0.000 0.842 441 L CB -0.029 42.025 42.059 -0.007 0.000 0.953 441 L HN 0.762 nan 8.230 nan 0.000 0.452 442 V N -2.336 117.576 119.914 -0.004 0.000 3.621 442 V HA -0.027 4.095 4.120 0.003 0.000 0.263 442 V C 1.313 177.386 176.094 -0.034 0.000 1.272 442 V CA 0.894 63.185 62.300 -0.016 0.000 1.080 442 V CB 0.452 32.274 31.823 -0.002 0.000 0.816 442 V HN 0.671 nan 8.190 nan 0.000 0.451 443 C N -2.819 116.462 119.300 -0.031 0.000 3.981 443 C HA 0.397 4.858 4.460 0.003 0.000 0.306 443 C C 1.166 176.140 174.990 -0.027 0.000 2.005 443 C CA 0.057 59.050 59.018 -0.042 0.000 1.655 443 C CB -0.078 27.623 27.740 -0.064 0.000 3.164 443 C HN 0.359 nan 8.230 nan 0.000 0.554 444 S N 1.322 117.012 115.700 -0.017 0.000 3.445 444 S HA -0.188 4.284 4.470 0.003 0.000 0.319 444 S C -0.352 174.244 174.600 -0.007 0.000 1.209 444 S CA 1.593 59.787 58.200 -0.011 0.000 0.934 444 S CB -1.562 61.630 63.200 -0.014 0.000 0.999 444 S HN 0.980 nan 8.310 nan 0.000 0.582 445 D N 1.378 121.776 120.400 -0.004 0.000 2.253 445 D HA 0.301 4.943 4.640 0.003 0.000 0.249 445 D C 0.180 176.486 176.300 0.011 0.000 1.049 445 D CA -0.477 53.523 54.000 0.001 0.000 0.929 445 D CB 0.615 41.415 40.800 -0.001 0.000 1.176 445 D HN 0.248 nan 8.370 nan 0.000 0.437 446 E N 1.042 121.249 120.200 0.012 0.000 2.606 446 E HA 0.197 4.549 4.350 0.003 0.000 0.248 446 E C -0.209 176.409 176.600 0.031 0.000 1.005 446 E CA -0.129 56.281 56.400 0.017 0.000 0.946 446 E CB 0.518 30.226 29.700 0.014 0.000 0.928 446 E HN 0.466 nan 8.360 nan 0.000 0.494 447 A N 3.123 125.963 122.820 0.033 0.000 2.475 447 A HA 0.020 4.342 4.320 0.003 0.000 0.239 447 A C 0.950 178.576 177.584 0.069 0.000 1.087 447 A CA 0.482 52.551 52.037 0.053 0.000 0.779 447 A CB 0.324 19.341 19.000 0.028 0.000 1.036 447 A HN 0.691 nan 8.150 nan 0.000 0.506 448 S N -0.512 115.264 115.700 0.126 0.000 2.701 448 S HA 0.556 5.028 4.470 0.003 0.000 0.242 448 S C 0.571 175.241 174.600 0.116 0.000 1.025 448 S CA 0.558 58.848 58.200 0.150 0.000 1.016 448 S CB -0.408 62.913 63.200 0.201 0.000 0.977 448 S HN 2.584 nan 8.310 nan 0.000 0.546 449 G N 0.186 108.958 108.800 -0.046 0.000 2.359 449 G HA2 0.122 4.083 3.960 0.003 0.000 0.303 449 G HA3 0.122 4.083 3.960 0.003 0.000 0.303 449 G C -0.909 173.691 174.900 -0.500 0.000 1.293 449 G CA -0.449 44.501 45.100 -0.249 0.000 0.964 449 G HN 0.775 nan 8.290 nan 0.000 0.531 450 C N 2.456 121.475 119.300 -0.469 0.000 2.145 450 C HA 0.614 5.076 4.460 0.003 0.000 0.374 450 C C 0.247 174.966 174.990 -0.451 0.000 1.035 450 C CA -1.000 57.810 59.018 -0.347 0.000 1.431 450 C CB -2.464 25.172 27.740 -0.174 0.000 1.789 450 C HN 0.601 nan 8.230 nan 0.000 0.483 451 H N 4.020 123.073 119.070 -0.028 0.000 2.580 451 H HA 0.156 4.714 4.556 0.004 0.000 0.322 451 H C 0.460 175.805 175.328 0.028 0.000 1.082 451 H CA 0.010 56.017 56.048 -0.069 0.000 1.383 451 H CB 0.233 30.009 29.762 0.022 0.000 1.450 451 H HN 0.790 nan 8.280 nan 0.000 0.505 452 Y N 1.304 121.694 120.300 0.149 0.000 3.769 452 Y HA -0.319 4.232 4.550 0.003 0.000 0.214 452 Y C 1.641 177.549 175.900 0.013 0.000 1.142 452 Y CA 1.284 59.444 58.100 0.099 0.000 1.543 452 Y CB -1.672 36.886 38.460 0.163 0.000 1.467 452 Y HN 1.087 nan 8.280 nan 0.000 0.620 453 G N -2.284 106.563 108.800 0.079 0.000 2.255 453 G HA2 0.004 3.966 3.960 0.003 0.000 0.196 453 G HA3 0.004 3.966 3.960 0.003 0.000 0.196 453 G C -0.202 174.697 174.900 -0.003 0.000 0.998 453 G CA -0.065 45.052 45.100 0.028 0.000 0.656 453 G HN 1.384 nan 8.290 nan 0.000 0.490 454 V N -0.908 119.008 119.914 0.003 0.000 3.049 454 V HA 0.873 4.994 4.120 0.003 0.000 0.309 454 V C 0.085 176.173 176.094 -0.010 0.000 1.148 454 V CA -0.990 61.303 62.300 -0.012 0.000 0.990 454 V CB 1.928 33.739 31.823 -0.019 0.000 1.039 454 V HN 1.226 nan 8.190 nan 0.000 0.430 455 L N 3.921 125.131 121.223 -0.022 0.000 2.540 455 L HA 0.656 4.998 4.340 0.003 0.000 0.276 455 L C 0.213 177.097 176.870 0.024 0.000 1.212 455 L CA 1.853 56.678 54.840 -0.025 0.000 0.893 455 L CB -0.013 42.032 42.059 -0.024 0.000 1.138 455 L HN 1.162 nan 8.230 nan 0.000 0.491 456 T N 3.049 117.647 114.554 0.073 0.000 2.661 456 T HA 0.454 4.806 4.350 0.003 0.000 0.305 456 T C -0.933 173.888 174.700 0.200 0.000 1.441 456 T CA -0.038 62.152 62.100 0.150 0.000 0.999 456 T CB 0.586 69.593 68.868 0.231 0.000 1.650 456 T HN 0.947 nan 8.240 nan 0.000 0.489 457 C N -0.460 118.936 119.300 0.159 0.000 2.423 457 C HA 0.930 5.391 4.460 0.003 0.000 0.378 457 C C 2.293 177.330 174.990 0.079 0.000 1.244 457 C CA 0.211 59.297 59.018 0.114 0.000 1.978 457 C CB -0.007 27.770 27.740 0.061 0.000 2.252 457 C HN 1.037 nan 8.230 nan 0.000 0.526 458 G N 1.244 110.067 108.800 0.038 0.000 2.476 458 G HA2 -0.169 3.793 3.960 0.003 0.000 0.218 458 G HA3 -0.169 3.793 3.960 0.003 0.000 0.218 458 G C 1.462 176.366 174.900 0.007 0.000 1.164 458 G CA 1.670 46.760 45.100 -0.017 0.000 0.768 458 G HN 0.942 nan 8.290 nan 0.000 0.560 459 S N 0.363 116.088 115.700 0.042 0.000 2.338 459 S HA -0.186 4.286 4.470 0.003 0.000 0.218 459 S C 2.401 177.083 174.600 0.138 0.000 1.032 459 S CA 1.393 59.636 58.200 0.072 0.000 0.999 459 S CB -0.957 62.263 63.200 0.035 0.000 0.905 459 S HN 0.526 nan 8.310 nan 0.000 0.439 460 C N 2.580 121.949 119.300 0.115 0.000 2.411 460 C HA -0.019 4.443 4.460 0.003 0.000 0.279 460 C C 2.670 177.850 174.990 0.317 0.000 1.288 460 C CA 0.613 59.755 59.018 0.208 0.000 1.764 460 C CB -1.217 26.605 27.740 0.138 0.000 1.974 460 C HN 0.648 nan 8.230 nan 0.000 0.498 461 K N 1.720 122.260 120.400 0.233 0.000 1.969 461 K HA -0.197 4.125 4.320 0.003 0.000 0.216 461 K C 1.972 178.762 176.600 0.315 0.000 1.048 461 K CA 2.661 59.130 56.287 0.303 0.000 0.948 461 K CB -0.340 32.147 32.500 -0.020 0.000 0.726 461 K HN 0.399 nan 8.250 nan 0.000 0.442 462 V N 0.949 120.981 119.914 0.197 0.000 2.255 462 V HA -0.260 3.862 4.120 0.003 0.000 0.247 462 V C 2.333 178.516 176.094 0.148 0.000 1.051 462 V CA 2.213 64.604 62.300 0.151 0.000 1.018 462 V CB -1.193 30.698 31.823 0.113 0.000 0.641 462 V HN 0.415 nan 8.190 nan 0.000 0.445 463 F N 1.004 120.994 119.950 0.065 0.000 2.063 463 F HA -0.305 4.223 4.527 0.001 0.000 0.298 463 F C 2.191 178.011 175.800 0.033 0.000 1.109 463 F CA 2.282 60.309 58.000 0.044 0.000 1.212 463 F CB -0.531 38.502 39.000 0.054 0.000 0.973 463 F HN 0.137 nan 8.300 nan 0.000 0.480 464 F N 1.439 121.434 119.950 0.074 0.000 2.043 464 F HA -0.251 4.278 4.527 0.004 0.000 0.297 464 F C 2.581 178.219 175.800 -0.270 0.000 1.121 464 F CA 2.540 60.494 58.000 -0.077 0.000 1.199 464 F CB -0.925 38.101 39.000 0.043 0.000 0.968 464 F HN 0.008 nan 8.300 nan 0.000 0.478 465 K N 0.019 120.160 120.400 -0.431 0.000 2.044 465 K HA -0.258 4.064 4.320 0.003 0.000 0.210 465 K C 2.432 178.778 176.600 -0.423 0.000 1.049 465 K CA 1.856 57.850 56.287 -0.489 0.000 0.927 465 K CB -0.308 32.056 32.500 -0.226 0.000 0.713 465 K HN 0.197 nan 8.250 nan 0.000 0.443 466 R N -0.250 120.057 120.500 -0.322 0.000 2.120 466 R HA -0.107 4.235 4.340 0.003 0.000 0.234 466 R C 2.154 178.252 176.300 -0.336 0.000 1.123 466 R CA 1.227 57.181 56.100 -0.244 0.000 0.975 466 R CB -0.227 29.988 30.300 -0.141 0.000 0.866 466 R HN 0.340 nan 8.270 nan 0.000 0.446 467 A N 0.321 122.739 122.820 -0.671 0.000 1.828 467 A HA -0.164 4.158 4.320 0.003 0.000 0.215 467 A C 2.234 179.399 177.584 -0.698 0.000 1.203 467 A CA 1.927 53.423 52.037 -0.902 0.000 0.614 467 A CB -1.088 17.028 19.000 -1.473 0.000 0.844 467 A HN 0.236 nan 8.150 nan 0.000 0.445 468 V N -1.403 118.096 119.914 -0.692 0.000 2.282 468 V HA -0.301 3.821 4.120 0.003 0.000 0.249 468 V C 2.036 177.963 176.094 -0.279 0.000 1.057 468 V CA 2.500 64.549 62.300 -0.418 0.000 1.032 468 V CB -1.289 30.254 31.823 -0.466 0.000 0.645 468 V HN 0.619 nan 8.190 nan 0.000 0.447 469 E N 1.613 121.641 120.200 -0.286 0.000 2.051 469 E HA 0.126 4.478 4.350 0.003 0.000 0.189 469 E C 1.594 178.075 176.600 -0.199 0.000 0.979 469 E CA 0.817 57.097 56.400 -0.200 0.000 0.803 469 E CB -0.422 29.174 29.700 -0.173 0.000 0.761 469 E HN 0.687 nan 8.360 nan 0.000 0.451 470 G N 1.138 109.799 108.800 -0.232 0.000 2.569 470 G HA2 0.150 4.111 3.960 0.003 0.000 0.249 470 G HA3 0.150 4.111 3.960 0.003 0.000 0.249 470 G C -0.523 174.132 174.900 -0.408 0.000 1.216 470 G CA -0.318 44.584 45.100 -0.330 0.000 0.845 470 G HN -0.032 nan 8.290 nan 0.000 0.568 471 Q N -0.010 119.519 119.800 -0.452 0.000 2.257 471 Q HA 0.541 4.883 4.340 0.003 0.000 0.255 471 Q C -0.462 175.176 176.000 -0.603 0.000 0.920 471 Q CA -0.105 55.472 55.803 -0.377 0.000 0.927 471 Q CB 1.515 30.114 28.738 -0.232 0.000 1.229 471 Q HN 0.784 nan 8.270 nan 0.000 0.433 472 H N 0.122 118.980 119.070 -0.353 0.000 3.220 472 H HA 0.536 5.092 4.556 0.001 0.000 0.299 472 H C -0.866 174.256 175.328 -0.343 0.000 1.604 472 H CA -0.959 54.815 56.048 -0.456 0.000 1.260 472 H CB 1.537 30.687 29.762 -1.020 0.000 1.846 472 H HN 0.490 nan 8.280 nan 0.000 0.632 473 N N 0.727 119.336 118.700 -0.151 0.000 2.653 473 N HA 0.126 4.868 4.740 0.003 0.000 0.261 473 N C -1.881 173.732 175.510 0.172 0.000 1.216 473 N CA -0.202 52.845 53.050 -0.006 0.000 0.784 473 N CB 0.964 39.480 38.487 0.049 0.000 1.327 473 N HN 0.282 nan 8.380 nan 0.000 0.539 474 Y N 2.266 122.605 120.300 0.064 0.000 2.328 474 Y HA 0.461 5.011 4.550 0.000 0.000 0.333 474 Y C -0.535 175.401 175.900 0.059 0.000 0.958 474 Y CA -0.858 57.275 58.100 0.055 0.000 1.167 474 Y CB 1.217 39.711 38.460 0.057 0.000 1.151 474 Y HN 0.326 nan 8.280 nan 0.000 0.470 475 L N 4.096 125.436 121.223 0.196 0.000 2.404 475 L HA 0.310 4.652 4.340 0.003 0.000 0.272 475 L C -0.233 176.684 176.870 0.078 0.000 0.980 475 L CA -0.579 54.334 54.840 0.121 0.000 0.836 475 L CB 1.307 43.423 42.059 0.096 0.000 1.238 475 L HN 0.748 nan 8.230 nan 0.000 0.408 476 C N 3.463 122.802 119.300 0.065 0.000 2.665 476 C HA 0.354 4.816 4.460 0.003 0.000 0.416 476 C C 1.620 176.628 174.990 0.030 0.000 1.305 476 C CA 0.402 59.442 59.018 0.037 0.000 1.903 476 C CB 0.552 28.313 27.740 0.035 0.000 2.704 476 C HN 0.942 nan 8.230 nan 0.000 0.629 477 A N 3.689 126.520 122.820 0.018 0.000 2.390 477 A HA 0.475 4.797 4.320 0.003 0.000 0.232 477 A C 1.081 178.672 177.584 0.011 0.000 1.233 477 A CA 0.738 52.785 52.037 0.016 0.000 0.907 477 A CB -0.209 18.799 19.000 0.013 0.000 0.967 477 A HN 1.110 nan 8.150 nan 0.000 0.512 478 G N -0.003 108.803 108.800 0.009 0.000 3.157 478 G HA2 0.365 4.327 3.960 0.003 0.000 0.206 478 G HA3 0.365 4.327 3.960 0.003 0.000 0.206 478 G C 0.625 175.531 174.900 0.009 0.000 1.903 478 G CA -0.212 44.892 45.100 0.006 0.000 0.771 478 G HN 0.245 nan 8.290 nan 0.000 0.750 479 R N -0.112 120.392 120.500 0.007 0.000 2.572 479 R HA 0.295 4.637 4.340 0.003 0.000 0.370 479 R C -0.186 176.120 176.300 0.009 0.000 1.005 479 R CA -0.388 55.717 56.100 0.008 0.000 1.146 479 R CB 0.609 30.912 30.300 0.005 0.000 1.390 479 R HN 0.326 nan 8.270 nan 0.000 0.553 480 N N 2.248 120.955 118.700 0.011 0.000 2.920 480 N HA -0.115 4.627 4.740 0.003 0.000 0.247 480 N C -1.047 174.467 175.510 0.006 0.000 1.123 480 N CA 1.590 54.648 53.050 0.014 0.000 0.711 480 N CB -0.989 37.509 38.487 0.018 0.000 1.065 480 N HN 0.618 nan 8.380 nan 0.000 0.554 481 D N -2.002 118.398 120.400 0.001 0.000 3.279 481 D HA 0.155 4.796 4.640 0.003 0.000 0.336 481 D C 0.095 176.390 176.300 -0.009 0.000 1.512 481 D CA -0.350 53.648 54.000 -0.004 0.000 0.754 481 D CB -0.940 39.858 40.800 -0.004 0.000 1.278 481 D HN 0.172 nan 8.370 nan 0.000 0.553 482 C N 0.634 119.926 119.300 -0.013 0.000 2.656 482 C HA 0.455 4.917 4.460 0.003 0.000 0.391 482 C C 1.223 176.198 174.990 -0.026 0.000 1.300 482 C CA -0.978 58.028 59.018 -0.020 0.000 2.302 482 C CB -0.058 27.667 27.740 -0.026 0.000 2.655 482 C HN 0.381 nan 8.230 nan 0.000 0.656 483 I N 3.153 123.706 120.570 -0.027 0.000 2.406 483 I HA 0.102 4.273 4.170 0.003 0.000 0.293 483 I C -0.089 176.003 176.117 -0.043 0.000 1.101 483 I CA 0.461 61.743 61.300 -0.030 0.000 1.334 483 I CB -0.249 37.736 38.000 -0.026 0.000 1.421 483 I HN 0.375 nan 8.210 nan 0.000 0.513 484 I N 6.925 127.466 120.570 -0.050 0.000 2.315 484 I HA 0.294 4.466 4.170 0.003 0.000 0.291 484 I C 0.014 176.093 176.117 -0.064 0.000 1.006 484 I CA -0.091 61.166 61.300 -0.072 0.000 1.265 484 I CB 0.683 38.631 38.000 -0.087 0.000 1.387 484 I HN 0.625 nan 8.210 nan 0.000 0.475 485 D N 5.044 125.406 120.400 -0.064 0.000 2.752 485 D HA 0.187 4.829 4.640 0.003 0.000 0.313 485 D C 0.546 176.815 176.300 -0.053 0.000 1.225 485 D CA -0.705 53.265 54.000 -0.050 0.000 0.976 485 D CB 0.832 41.610 40.800 -0.036 0.000 1.443 485 D HN 0.206 nan 8.370 nan 0.000 0.515 486 K N -0.285 120.092 120.400 -0.038 0.000 2.218 486 K HA -0.105 4.217 4.320 0.003 0.000 0.205 486 K C 1.466 178.042 176.600 -0.039 0.000 1.046 486 K CA 1.846 58.112 56.287 -0.035 0.000 0.933 486 K CB -0.306 32.180 32.500 -0.023 0.000 0.728 486 K HN 0.648 nan 8.250 nan 0.000 0.454 487 I N -4.274 116.273 120.570 -0.038 0.000 4.244 487 I HA 0.092 4.264 4.170 0.003 0.000 0.318 487 I C 1.072 177.163 176.117 -0.045 0.000 1.282 487 I CA -0.222 61.056 61.300 -0.036 0.000 1.276 487 I CB 0.123 38.108 38.000 -0.026 0.000 1.183 487 I HN -0.136 nan 8.210 nan 0.000 0.431 488 R N 2.171 122.640 120.500 -0.051 0.000 2.356 488 R HA 0.183 4.525 4.340 0.003 0.000 0.234 488 R C 1.837 178.089 176.300 -0.081 0.000 0.929 488 R CA 0.055 56.122 56.100 -0.055 0.000 1.084 488 R CB 0.037 30.310 30.300 -0.045 0.000 1.105 488 R HN 0.544 nan 8.270 nan 0.000 0.515 489 R N 0.092 120.533 120.500 -0.099 0.000 2.210 489 R HA 0.056 4.398 4.340 0.003 0.000 0.203 489 R C 1.369 177.556 176.300 -0.189 0.000 1.010 489 R CA 0.702 56.707 56.100 -0.158 0.000 1.008 489 R CB 0.013 30.212 30.300 -0.169 0.000 0.923 489 R HN -0.044 nan 8.270 nan 0.000 0.469 490 K N 0.704 121.028 120.400 -0.127 0.000 2.296 490 K HA 0.071 4.393 4.320 0.003 0.000 0.200 490 K C 1.330 177.875 176.600 -0.091 0.000 1.048 490 K CA 0.907 57.132 56.287 -0.104 0.000 0.966 490 K CB 0.055 32.521 32.500 -0.057 0.000 0.754 490 K HN 0.363 nan 8.250 nan 0.000 0.466 491 N N -0.619 118.030 118.700 -0.084 0.000 2.106 491 N HA -0.106 4.636 4.740 0.003 0.000 0.188 491 N C 0.159 175.625 175.510 -0.074 0.000 1.029 491 N CA 0.562 53.575 53.050 -0.062 0.000 0.848 491 N CB 0.182 38.640 38.487 -0.048 0.000 1.007 491 N HN 0.029 nan 8.380 nan 0.000 0.423 492 C N 2.255 121.494 119.300 -0.102 0.000 2.437 492 C HA 0.365 4.826 4.460 0.003 0.000 0.307 492 C C -1.530 173.352 174.990 -0.181 0.000 1.093 492 C CA -1.854 57.100 59.018 -0.107 0.000 1.463 492 C CB 0.761 28.462 27.740 -0.065 0.000 1.926 492 C HN 0.331 nan 8.230 nan 0.000 0.420 493 P HA -0.030 nan 4.420 nan 0.000 0.222 493 P C 1.355 178.468 177.300 -0.310 0.000 1.153 493 P CA 1.445 64.284 63.100 -0.436 0.000 0.798 493 P CB 0.223 31.444 31.700 -0.799 0.000 0.796 494 A N -0.215 122.469 122.820 -0.227 0.000 1.972 494 A HA -0.162 4.160 4.320 0.003 0.000 0.219 494 A C 2.413 180.066 177.584 0.115 0.000 1.169 494 A CA 1.639 53.714 52.037 0.063 0.000 0.635 494 A CB -1.691 17.382 19.000 0.122 0.000 0.810 494 A HN 0.259 nan 8.150 nan 0.000 0.446 495 C N -1.959 117.357 119.300 0.028 0.000 2.512 495 C HA 0.151 4.613 4.460 0.003 0.000 0.276 495 C C 2.686 177.687 174.990 0.019 0.000 1.368 495 C CA 0.507 59.536 59.018 0.019 0.000 1.755 495 C CB -1.013 26.717 27.740 -0.016 0.000 2.008 495 C HN 0.678 nan 8.230 nan 0.000 0.511 496 R N -0.269 120.217 120.500 -0.022 0.000 2.061 496 R HA -0.123 4.219 4.340 0.003 0.000 0.230 496 R C 2.206 178.647 176.300 0.234 0.000 1.140 496 R CA 1.693 57.737 56.100 -0.093 0.000 0.940 496 R CB -0.710 29.263 30.300 -0.546 0.000 0.839 496 R HN 0.529 nan 8.270 nan 0.000 0.429 497 Y N 1.731 122.255 120.300 0.373 0.000 1.940 497 Y HA -0.373 4.179 4.550 0.005 0.000 0.250 497 Y C 2.418 178.476 175.900 0.263 0.000 1.132 497 Y CA 2.064 60.442 58.100 0.463 0.000 1.079 497 Y CB -0.750 37.932 38.460 0.370 0.000 0.940 497 Y HN 0.008 nan 8.280 nan 0.000 0.490 498 R N 0.806 121.350 120.500 0.073 0.000 2.198 498 R HA -0.281 4.061 4.340 0.003 0.000 0.258 498 R C 2.329 178.622 176.300 -0.012 0.000 1.173 498 R CA 2.282 58.355 56.100 -0.045 0.000 0.991 498 R CB -0.473 29.832 30.300 0.008 0.000 0.879 498 R HN 0.523 nan 8.270 nan 0.000 0.460 499 K N -0.626 119.796 120.400 0.036 0.000 2.116 499 K HA -0.064 4.258 4.320 0.003 0.000 0.203 499 K C 2.195 178.796 176.600 0.002 0.000 1.052 499 K CA 1.177 57.469 56.287 0.008 0.000 0.952 499 K CB -0.091 32.407 32.500 -0.003 0.000 0.729 499 K HN 0.145 nan 8.250 nan 0.000 0.446 500 C N 1.131 120.459 119.300 0.047 0.000 2.386 500 C HA -0.144 4.318 4.460 0.003 0.000 0.279 500 C C 2.496 177.427 174.990 -0.098 0.000 1.208 500 C CA 0.885 59.910 59.018 0.012 0.000 1.747 500 C CB -0.995 26.892 27.740 0.244 0.000 2.046 500 C HN 0.508 nan 8.230 nan 0.000 0.453 501 L N 1.005 122.184 121.223 -0.073 0.000 2.042 501 L HA -0.245 4.097 4.340 0.003 0.000 0.210 501 L C 2.928 179.752 176.870 -0.077 0.000 1.076 501 L CA 2.188 56.972 54.840 -0.094 0.000 0.749 501 L CB -1.185 40.796 42.059 -0.130 0.000 0.893 501 L HN 0.606 nan 8.230 nan 0.000 0.432 502 Q N 0.929 120.693 119.800 -0.060 0.000 2.096 502 Q HA -0.221 4.121 4.340 0.003 0.000 0.204 502 Q C 2.011 177.984 176.000 -0.045 0.000 0.982 502 Q CA 1.928 57.704 55.803 -0.044 0.000 0.850 502 Q CB -0.387 28.332 28.738 -0.032 0.000 0.901 502 Q HN 0.420 nan 8.270 nan 0.000 0.422 503 A N 0.052 122.840 122.820 -0.053 0.000 2.235 503 A HA 0.342 4.664 4.320 0.003 0.000 0.208 503 A C 1.646 179.192 177.584 -0.062 0.000 1.172 503 A CA 0.897 52.904 52.037 -0.050 0.000 0.786 503 A CB -0.497 18.475 19.000 -0.047 0.000 0.804 503 A HN 0.828 nan 8.150 nan 0.000 0.479 504 G N -1.635 107.119 108.800 -0.077 0.000 2.254 504 G HA2 -0.246 3.716 3.960 0.003 0.000 0.225 504 G HA3 -0.246 3.716 3.960 0.003 0.000 0.225 504 G C 0.351 175.182 174.900 -0.115 0.000 1.003 504 G CA -0.000 45.057 45.100 -0.071 0.000 0.622 504 G HN 0.387 nan 8.290 nan 0.000 0.507 505 M N 0.848 120.310 119.600 -0.231 0.000 2.240 505 M HA 0.248 4.729 4.480 0.003 0.000 0.346 505 M C 0.236 176.339 176.300 -0.328 0.000 1.236 505 M CA 0.721 55.778 55.300 -0.404 0.000 0.986 505 M CB 0.180 32.219 32.600 -0.934 0.000 1.786 505 M HN 0.282 nan 8.290 nan 0.000 0.457 506 N N 1.749 120.410 118.700 -0.065 0.000 2.324 506 N HA 0.309 5.051 4.740 0.003 0.000 0.285 506 N C -0.462 175.245 175.510 0.329 0.000 1.076 506 N CA -0.499 52.645 53.050 0.157 0.000 0.864 506 N CB 1.798 40.348 38.487 0.105 0.000 1.632 506 N HN 0.493 nan 8.380 nan 0.000 0.478 507 L N 1.939 123.369 121.223 0.345 0.000 1.993 507 L HA 0.190 4.532 4.340 0.003 0.000 0.206 507 L C 0.784 177.836 176.870 0.303 0.000 1.074 507 L CA 1.627 56.660 54.840 0.322 0.000 0.746 507 L CB -0.309 41.842 42.059 0.154 0.000 0.896 507 L HN 0.625 nan 8.230 nan 0.000 0.435 508 E N 0.541 120.855 120.200 0.189 0.000 1.999 508 E HA 0.298 4.649 4.350 0.003 0.000 0.296 508 E C -0.703 175.973 176.600 0.126 0.000 1.187 508 E CA -0.026 56.458 56.400 0.140 0.000 1.229 508 E CB -0.205 29.552 29.700 0.095 0.000 1.131 508 E HN 0.335 nan 8.360 nan 0.000 0.478 509 A N 2.590 125.499 122.820 0.148 0.000 2.398 509 A HA 0.582 4.904 4.320 0.003 0.000 0.301 509 A C -0.373 177.254 177.584 0.071 0.000 1.041 509 A CA -0.856 51.245 52.037 0.106 0.000 0.711 509 A CB 1.307 20.381 19.000 0.125 0.000 1.240 509 A HN 0.252 nan 8.150 nan 0.000 0.420 510 R N 0.809 121.329 120.500 0.034 0.000 2.519 510 R HA 0.615 4.957 4.340 0.003 0.000 0.244 510 R C 0.303 176.591 176.300 -0.019 0.000 1.241 510 R CA -0.057 56.049 56.100 0.009 0.000 1.120 510 R CB 0.386 30.693 30.300 0.012 0.000 1.333 510 R HN 0.771 nan 8.270 nan 0.000 0.587 511 K N -0.546 119.841 120.400 -0.021 0.000 2.246 511 K HA 0.562 4.883 4.320 0.003 0.000 0.239 511 K C -1.047 175.536 176.600 -0.028 0.000 1.089 511 K CA -0.807 55.459 56.287 -0.034 0.000 0.892 511 K CB 1.437 33.921 32.500 -0.027 0.000 1.334 511 K HN 0.552 nan 8.250 nan 0.000 0.507 512 T N 1.508 116.043 114.554 -0.031 0.000 0.575 512 T HA -0.085 4.266 4.350 0.003 0.000 0.770 512 T C -0.804 173.877 174.700 -0.031 0.000 0.992 512 T CA 0.040 62.125 62.100 -0.025 0.000 4.059 512 T CB -0.633 68.225 68.868 -0.017 0.000 2.293 512 T HN 0.747 nan 8.240 nan 0.000 0.396 513 K N 0.000 120.382 120.400 -0.030 0.000 2.780 513 K HA 0.000 4.322 4.320 0.003 0.000 0.191 513 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 513 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 513 K HN 0.000 nan 8.250 nan 0.000 0.543