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 1glu_1_A DATA FIRST_RESID 434 DATA SEQUENCE MKPARPCLVC SDEASGCHYG VLTCGSCKVF FKRAVEGQHN YLCAGRNDCI DATA SEQUENCE IDKIRRKNCP ACRYRKCLQA GMNLEARKTK K 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 0.000 176.294 176.300 -0.010 0.000 1.140 434 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 434 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 435 K N 1.156 121.549 120.400 -0.012 0.000 2.745 435 K HA 0.300 4.621 4.320 0.001 0.000 0.293 435 K C -2.730 173.860 176.600 -0.017 0.000 1.271 435 K CA -0.709 55.570 56.287 -0.014 0.000 1.060 435 K CB 1.532 34.023 32.500 -0.014 0.000 1.394 435 K HN 0.493 nan 8.250 nan 0.000 0.537 436 P HA 0.459 nan 4.420 nan 0.000 0.179 436 P C -0.981 176.310 177.300 -0.014 0.000 1.067 436 P CA 0.057 63.146 63.100 -0.019 0.000 0.827 436 P CB 0.540 32.230 31.700 -0.018 0.000 0.729 437 A N -0.798 122.017 122.820 -0.010 0.000 4.288 437 A HA -0.013 4.308 4.320 0.001 0.000 0.214 437 A C 0.950 178.532 177.584 -0.002 0.000 1.140 437 A CA 0.300 52.333 52.037 -0.006 0.000 0.816 437 A CB -1.905 17.090 19.000 -0.007 0.000 0.932 437 A HN 0.255 nan 8.150 nan 0.000 0.427 438 R N -1.756 118.745 120.500 0.001 0.000 2.567 438 R HA -0.254 4.087 4.340 0.001 0.000 0.270 438 R C -1.766 174.539 176.300 0.008 0.000 0.885 438 R CA 2.480 58.583 56.100 0.005 0.000 0.264 438 R CB -3.010 27.291 30.300 0.002 0.000 0.580 438 R HN 0.671 nan 8.270 nan 0.000 0.235 439 P HA 0.115 nan 4.420 nan 0.000 0.282 439 P C 0.063 177.367 177.300 0.006 0.000 1.274 439 P CA -0.357 62.745 63.100 0.003 0.000 0.770 439 P CB 0.450 32.149 31.700 -0.002 0.000 0.867 440 C N 5.022 124.329 119.300 0.012 0.000 2.334 440 C HA -0.066 4.395 4.460 0.001 0.000 0.395 440 C C 1.926 176.919 174.990 0.005 0.000 1.507 440 C CA 0.124 59.153 59.018 0.017 0.000 1.494 440 C CB -1.758 25.993 27.740 0.018 0.000 2.509 440 C HN 0.573 nan 8.230 nan 0.000 0.599 441 L N 5.482 126.708 121.223 0.005 0.000 2.610 441 L HA 0.066 4.407 4.340 0.001 0.000 0.232 441 L C 1.693 178.556 176.870 -0.011 0.000 1.149 441 L CA 1.369 56.205 54.840 -0.007 0.000 0.872 441 L CB 0.098 42.150 42.059 -0.011 0.000 0.992 441 L HN 0.874 nan 8.230 nan 0.000 0.447 442 V N -5.346 114.563 119.914 -0.008 0.000 3.392 442 V HA 0.194 4.314 4.120 0.001 0.000 0.285 442 V C 0.671 176.749 176.094 -0.027 0.000 1.582 442 V CA 0.364 62.655 62.300 -0.015 0.000 1.034 442 V CB 0.176 31.997 31.823 -0.003 0.000 0.846 442 V HN 0.312 nan 8.190 nan 0.000 0.431 443 C N -0.609 118.676 119.300 -0.025 0.000 3.903 443 C HA 0.444 4.905 4.460 0.001 0.000 0.320 443 C C 1.032 176.007 174.990 -0.024 0.000 2.651 443 C CA 0.249 59.245 59.018 -0.037 0.000 1.535 443 C CB -0.935 26.771 27.740 -0.056 0.000 3.119 443 C HN 0.808 nan 8.230 nan 0.000 0.398 444 S N 1.966 117.657 115.700 -0.015 0.000 3.311 444 S HA -0.208 4.262 4.470 0.001 0.000 0.373 444 S C -0.138 174.458 174.600 -0.007 0.000 0.945 444 S CA 1.790 59.984 58.200 -0.009 0.000 1.238 444 S CB -1.262 61.931 63.200 -0.012 0.000 0.893 444 S HN 0.995 nan 8.310 nan 0.000 0.478 445 D N 1.297 121.695 120.400 -0.004 0.000 2.564 445 D HA 0.308 4.949 4.640 0.001 0.000 0.273 445 D C 0.224 176.529 176.300 0.009 0.000 1.192 445 D CA -0.769 53.230 54.000 -0.001 0.000 1.080 445 D CB 0.511 41.308 40.800 -0.005 0.000 1.160 445 D HN 0.347 nan 8.370 nan 0.000 0.607 446 E N 0.295 120.503 120.200 0.013 0.000 2.328 446 E HA 0.297 4.648 4.350 0.001 0.000 0.265 446 E C -0.868 175.753 176.600 0.034 0.000 1.057 446 E CA -0.508 55.904 56.400 0.019 0.000 0.916 446 E CB 0.525 30.236 29.700 0.020 0.000 0.993 446 E HN 0.406 nan 8.360 nan 0.000 0.446 447 A N 3.630 126.473 122.820 0.039 0.000 2.313 447 A HA 0.264 4.585 4.320 0.001 0.000 0.261 447 A C 0.891 178.527 177.584 0.086 0.000 1.090 447 A CA -0.044 52.033 52.037 0.068 0.000 0.807 447 A CB 0.676 19.710 19.000 0.058 0.000 1.055 447 A HN 0.817 nan 8.150 nan 0.000 0.492 448 S N -0.689 115.108 115.700 0.162 0.000 2.559 448 S HA 0.547 5.018 4.470 0.001 0.000 0.226 448 S C 0.642 175.331 174.600 0.149 0.000 1.000 448 S CA 0.445 58.756 58.200 0.185 0.000 0.948 448 S CB -0.268 63.057 63.200 0.208 0.000 0.870 448 S HN 2.461 nan 8.310 nan 0.000 0.497 449 G N -0.151 108.650 108.800 0.002 0.000 2.359 449 G HA2 0.109 4.070 3.960 0.001 0.000 0.314 449 G HA3 0.109 4.070 3.960 0.001 0.000 0.314 449 G C -0.950 173.679 174.900 -0.452 0.000 1.364 449 G CA -0.676 44.278 45.100 -0.243 0.000 0.978 449 G HN 0.279 nan 8.290 nan 0.000 0.615 450 C N 2.713 121.795 119.300 -0.364 0.000 2.738 450 C HA 0.276 4.737 4.460 0.001 0.000 0.390 450 C C 0.649 175.356 174.990 -0.472 0.000 1.311 450 C CA -0.187 58.657 59.018 -0.291 0.000 1.385 450 C CB -2.584 25.049 27.740 -0.178 0.000 2.175 450 C HN 0.495 nan 8.230 nan 0.000 0.607 451 H N 2.671 121.731 119.070 -0.017 0.000 2.502 451 H HA 0.107 4.665 4.556 0.002 0.000 0.327 451 H C 0.702 176.051 175.328 0.036 0.000 1.099 451 H CA -0.271 55.764 56.048 -0.021 0.000 1.323 451 H CB 0.371 30.181 29.762 0.081 0.000 1.450 451 H HN 0.707 nan 8.280 nan 0.000 0.502 452 Y N 1.421 121.808 120.300 0.144 0.000 4.135 452 Y HA -0.373 4.178 4.550 0.002 0.000 0.208 452 Y C 1.689 177.591 175.900 0.004 0.000 1.073 452 Y CA 1.659 59.817 58.100 0.097 0.000 1.577 452 Y CB -1.302 37.258 38.460 0.166 0.000 1.497 452 Y HN 1.033 nan 8.280 nan 0.000 0.613 453 G N -3.048 105.780 108.800 0.048 0.000 3.514 453 G HA2 -0.029 3.932 3.960 0.001 0.000 0.197 453 G HA3 -0.029 3.932 3.960 0.001 0.000 0.197 453 G C -0.360 174.526 174.900 -0.022 0.000 1.098 453 G CA -0.300 44.805 45.100 0.009 0.000 0.884 453 G HN 0.274 nan 8.290 nan 0.000 0.433 454 V N 2.257 122.160 119.914 -0.019 0.000 2.667 454 V HA 0.720 4.841 4.120 0.001 0.000 0.308 454 V C 0.303 176.389 176.094 -0.013 0.000 1.048 454 V CA -0.815 61.470 62.300 -0.025 0.000 0.928 454 V CB 1.887 33.684 31.823 -0.043 0.000 1.004 454 V HN 0.558 nan 8.190 nan 0.000 0.444 455 L N 4.120 125.331 121.223 -0.020 0.000 2.499 455 L HA 0.495 4.836 4.340 0.001 0.000 0.273 455 L C 0.170 177.060 176.870 0.034 0.000 1.195 455 L CA 1.782 56.613 54.840 -0.013 0.000 0.882 455 L CB 0.362 42.412 42.059 -0.016 0.000 1.133 455 L HN 0.923 nan 8.230 nan 0.000 0.483 456 T N 2.901 117.512 114.554 0.094 0.000 2.677 456 T HA 0.414 4.765 4.350 0.001 0.000 0.305 456 T C -1.012 173.798 174.700 0.183 0.000 1.569 456 T CA -0.079 62.100 62.100 0.132 0.000 0.984 456 T CB 0.403 69.371 68.868 0.166 0.000 1.629 456 T HN 0.922 nan 8.240 nan 0.000 0.494 457 C N -0.268 119.105 119.300 0.122 0.000 2.354 457 C HA 0.937 5.398 4.460 0.001 0.000 0.381 457 C C 2.273 177.276 174.990 0.021 0.000 1.240 457 C CA 0.178 59.246 59.018 0.082 0.000 2.089 457 C CB -0.125 27.642 27.740 0.045 0.000 2.234 457 C HN 1.053 nan 8.230 nan 0.000 0.544 458 G N 1.405 110.189 108.800 -0.026 0.000 2.545 458 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 458 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 458 G C 1.653 176.558 174.900 0.008 0.000 1.218 458 G CA 2.518 47.578 45.100 -0.065 0.000 0.787 458 G HN 1.270 nan 8.290 nan 0.000 0.571 459 S N 0.555 116.273 115.700 0.031 0.000 2.460 459 S HA -0.345 4.126 4.470 0.001 0.000 0.241 459 S C 2.292 176.969 174.600 0.127 0.000 1.051 459 S CA 2.160 60.394 58.200 0.058 0.000 1.223 459 S CB -1.421 61.789 63.200 0.016 0.000 1.160 459 S HN 0.491 nan 8.310 nan 0.000 0.424 460 C N 2.536 121.903 119.300 0.112 0.000 2.385 460 C HA -0.092 4.368 4.460 0.001 0.000 0.275 460 C C 2.920 178.083 174.990 0.289 0.000 1.207 460 C CA 1.184 60.328 59.018 0.211 0.000 1.760 460 C CB -1.396 26.426 27.740 0.138 0.000 2.051 460 C HN 0.668 nan 8.230 nan 0.000 0.467 461 K N 1.189 121.714 120.400 0.210 0.000 2.015 461 K HA -0.218 4.103 4.320 0.001 0.000 0.220 461 K C 1.902 178.678 176.600 0.293 0.000 1.055 461 K CA 2.614 59.065 56.287 0.273 0.000 0.951 461 K CB -0.796 31.716 32.500 0.020 0.000 0.725 461 K HN 0.464 nan 8.250 nan 0.000 0.449 462 V N 0.844 120.874 119.914 0.194 0.000 2.343 462 V HA -0.229 3.892 4.120 0.001 0.000 0.247 462 V C 2.368 178.548 176.094 0.142 0.000 1.051 462 V CA 2.117 64.507 62.300 0.150 0.000 1.036 462 V CB -0.967 30.923 31.823 0.112 0.000 0.654 462 V HN 0.321 nan 8.190 nan 0.000 0.451 463 F N 0.742 120.732 119.950 0.066 0.000 2.171 463 F HA -0.181 4.345 4.527 -0.001 0.000 0.300 463 F C 2.084 177.921 175.800 0.061 0.000 1.090 463 F CA 1.566 59.593 58.000 0.046 0.000 1.293 463 F CB -0.403 38.619 39.000 0.037 0.000 1.013 463 F HN 0.138 nan 8.300 nan 0.000 0.486 464 F N 1.494 121.391 119.950 -0.089 0.000 2.051 464 F HA -0.113 4.415 4.527 0.002 0.000 0.296 464 F C 2.545 178.131 175.800 -0.356 0.000 1.122 464 F CA 2.185 60.054 58.000 -0.217 0.000 1.201 464 F CB -0.977 37.957 39.000 -0.109 0.000 0.978 464 F HN -0.107 nan 8.300 nan 0.000 0.472 465 K N 0.176 120.292 120.400 -0.475 0.000 2.015 465 K HA -0.261 4.060 4.320 0.001 0.000 0.216 465 K C 2.370 178.724 176.600 -0.410 0.000 1.052 465 K CA 2.070 58.045 56.287 -0.520 0.000 0.937 465 K CB -0.295 32.038 32.500 -0.278 0.000 0.719 465 K HN 0.224 nan 8.250 nan 0.000 0.446 466 R N -0.218 120.113 120.500 -0.282 0.000 2.103 466 R HA -0.194 4.147 4.340 0.001 0.000 0.242 466 R C 2.368 178.482 176.300 -0.310 0.000 1.142 466 R CA 1.435 57.415 56.100 -0.201 0.000 0.960 466 R CB -0.422 29.827 30.300 -0.086 0.000 0.858 466 R HN 0.307 nan 8.270 nan 0.000 0.439 467 A N 0.467 122.920 122.820 -0.613 0.000 1.865 467 A HA -0.133 4.188 4.320 0.001 0.000 0.217 467 A C 2.275 179.417 177.584 -0.737 0.000 1.191 467 A CA 1.657 53.165 52.037 -0.881 0.000 0.623 467 A CB -0.542 17.679 19.000 -1.298 0.000 0.826 467 A HN 0.158 nan 8.150 nan 0.000 0.444 468 V N 0.860 120.357 119.914 -0.695 0.000 3.041 468 V HA -0.120 4.001 4.120 0.001 0.000 0.260 468 V C 1.692 177.601 176.094 -0.308 0.000 1.105 468 V CA 1.836 63.836 62.300 -0.500 0.000 1.125 468 V CB -0.896 30.556 31.823 -0.618 0.000 0.730 468 V HN 0.889 nan 8.190 nan 0.000 0.479 469 E N -0.552 119.485 120.200 -0.273 0.000 2.714 469 E HA 0.366 4.717 4.350 0.001 0.000 0.219 469 E C 0.768 177.282 176.600 -0.143 0.000 0.979 469 E CA 0.194 56.489 56.400 -0.175 0.000 1.092 469 E CB 0.681 30.291 29.700 -0.150 0.000 1.049 469 E HN 0.378 nan 8.360 nan 0.000 0.487 470 G N 0.245 108.961 108.800 -0.139 0.000 2.820 470 G HA2 0.337 4.297 3.960 0.001 0.000 0.291 470 G HA3 0.337 4.297 3.960 0.001 0.000 0.291 470 G C -0.817 173.948 174.900 -0.225 0.000 1.323 470 G CA -0.493 44.510 45.100 -0.161 0.000 1.055 470 G HN -0.030 nan 8.290 nan 0.000 0.520 471 Q N -0.158 119.392 119.800 -0.417 0.000 2.245 471 Q HA 0.445 4.786 4.340 0.001 0.000 0.256 471 Q C -1.060 174.443 176.000 -0.828 0.000 0.942 471 Q CA -0.368 55.186 55.803 -0.415 0.000 0.896 471 Q CB 1.612 30.174 28.738 -0.292 0.000 1.272 471 Q HN 0.648 nan 8.270 nan 0.000 0.442 472 H N 1.278 120.125 119.070 -0.373 0.000 3.037 472 H HA 0.226 4.783 4.556 0.001 0.000 0.336 472 H C -0.885 174.200 175.328 -0.405 0.000 1.323 472 H CA -0.609 55.097 56.048 -0.569 0.000 1.159 472 H CB 1.526 30.509 29.762 -1.299 0.000 1.882 472 H HN 0.478 nan 8.280 nan 0.000 0.535 473 N N 1.785 120.393 118.700 -0.153 0.000 2.806 473 N HA 0.068 4.809 4.740 0.001 0.000 0.315 473 N C -1.080 174.535 175.510 0.175 0.000 1.738 473 N CA -0.190 52.859 53.050 -0.002 0.000 0.993 473 N CB -0.059 38.452 38.487 0.039 0.000 1.324 473 N HN 0.283 nan 8.380 nan 0.000 0.493 474 Y N 0.858 121.212 120.300 0.089 0.000 2.587 474 Y HA 0.216 4.766 4.550 -0.001 0.000 0.344 474 Y C 0.298 176.242 175.900 0.074 0.000 1.061 474 Y CA -0.344 57.804 58.100 0.081 0.000 1.370 474 Y CB 0.053 38.561 38.460 0.079 0.000 1.163 474 Y HN 0.107 nan 8.280 nan 0.000 0.527 475 L N 3.247 124.606 121.223 0.227 0.000 2.401 475 L HA 0.485 4.826 4.340 0.001 0.000 0.266 475 L C -0.565 176.364 176.870 0.100 0.000 0.991 475 L CA -0.554 54.369 54.840 0.139 0.000 0.818 475 L CB 2.044 44.162 42.059 0.098 0.000 1.321 475 L HN 0.693 nan 8.230 nan 0.000 0.413 476 C N 1.697 121.043 119.300 0.077 0.000 2.388 476 C HA 0.707 5.168 4.460 0.001 0.000 0.362 476 C C 1.607 176.620 174.990 0.038 0.000 1.266 476 C CA -0.010 59.036 59.018 0.048 0.000 2.028 476 C CB 0.561 28.326 27.740 0.042 0.000 2.440 476 C HN 0.992 nan 8.230 nan 0.000 0.547 477 A N 4.428 127.264 122.820 0.026 0.000 2.072 477 A HA 0.321 4.642 4.320 0.001 0.000 0.216 477 A C 1.514 179.108 177.584 0.016 0.000 1.156 477 A CA 1.384 53.434 52.037 0.021 0.000 0.701 477 A CB -0.653 18.356 19.000 0.015 0.000 0.816 477 A HN 1.187 nan 8.150 nan 0.000 0.458 478 G N -0.158 108.650 108.800 0.013 0.000 3.226 478 G HA2 0.387 4.347 3.960 0.001 0.000 0.190 478 G HA3 0.387 4.347 3.960 0.001 0.000 0.190 478 G C 0.419 175.326 174.900 0.013 0.000 1.988 478 G CA -0.148 44.958 45.100 0.010 0.000 0.859 478 G HN 0.379 nan 8.290 nan 0.000 0.631 479 R N 0.574 121.080 120.500 0.011 0.000 2.648 479 R HA 0.230 4.570 4.340 0.001 0.000 0.341 479 R C -0.500 175.808 176.300 0.013 0.000 1.154 479 R CA -0.317 55.790 56.100 0.012 0.000 1.228 479 R CB -0.403 29.902 30.300 0.009 0.000 1.311 479 R HN 0.669 nan 8.270 nan 0.000 0.659 480 N N 1.918 120.628 118.700 0.016 0.000 2.691 480 N HA -0.220 4.521 4.740 0.001 0.000 0.277 480 N C -1.000 174.516 175.510 0.009 0.000 1.029 480 N CA 1.084 54.144 53.050 0.018 0.000 0.798 480 N CB -0.603 37.901 38.487 0.028 0.000 0.922 480 N HN 0.580 nan 8.380 nan 0.000 0.562 481 D N -1.549 118.853 120.400 0.003 0.000 3.216 481 D HA 0.150 4.791 4.640 0.001 0.000 0.348 481 D C -0.020 176.276 176.300 -0.007 0.000 1.407 481 D CA -0.497 53.502 54.000 -0.002 0.000 0.744 481 D CB -0.751 40.047 40.800 -0.002 0.000 1.264 481 D HN 0.363 nan 8.370 nan 0.000 0.543 482 C N 0.442 119.736 119.300 -0.010 0.000 2.604 482 C HA 0.481 4.942 4.460 0.001 0.000 0.396 482 C C 1.166 176.142 174.990 -0.023 0.000 1.282 482 C CA -1.063 57.944 59.018 -0.017 0.000 2.292 482 C CB -0.263 27.465 27.740 -0.021 0.000 2.633 482 C HN 0.387 nan 8.230 nan 0.000 0.620 483 I N 3.344 123.899 120.570 -0.025 0.000 2.587 483 I HA 0.036 4.207 4.170 0.001 0.000 0.284 483 I C 0.221 176.313 176.117 -0.041 0.000 1.134 483 I CA 0.625 61.908 61.300 -0.029 0.000 1.410 483 I CB -0.004 37.981 38.000 -0.026 0.000 1.392 483 I HN 0.386 nan 8.210 nan 0.000 0.545 484 I N 6.552 127.094 120.570 -0.047 0.000 2.499 484 I HA 0.425 4.596 4.170 0.001 0.000 0.296 484 I C -0.054 176.029 176.117 -0.057 0.000 0.992 484 I CA -0.236 61.024 61.300 -0.067 0.000 1.297 484 I CB 1.024 38.978 38.000 -0.077 0.000 1.410 484 I HN 0.600 nan 8.210 nan 0.000 0.507 485 D N 4.064 124.426 120.400 -0.063 0.000 2.766 485 D HA 0.019 4.660 4.640 0.001 0.000 0.244 485 D C 0.197 176.467 176.300 -0.051 0.000 1.198 485 D CA -0.651 53.321 54.000 -0.048 0.000 0.739 485 D CB 0.834 41.611 40.800 -0.037 0.000 1.379 485 D HN 0.449 nan 8.370 nan 0.000 0.437 486 K N 0.922 121.298 120.400 -0.039 0.000 2.242 486 K HA -0.196 4.125 4.320 0.001 0.000 0.206 486 K C 1.190 177.764 176.600 -0.045 0.000 1.045 486 K CA 2.136 58.400 56.287 -0.039 0.000 0.930 486 K CB -0.199 32.286 32.500 -0.025 0.000 0.726 486 K HN 0.583 nan 8.250 nan 0.000 0.462 487 I N -1.186 119.359 120.570 -0.043 0.000 2.681 487 I HA -0.026 4.145 4.170 0.001 0.000 0.247 487 I C 2.398 178.482 176.117 -0.055 0.000 1.091 487 I CA 0.104 61.379 61.300 -0.042 0.000 1.442 487 I CB -0.375 37.606 38.000 -0.031 0.000 1.219 487 I HN -0.127 nan 8.210 nan 0.000 0.451 488 R N 1.501 121.968 120.500 -0.055 0.000 2.200 488 R HA -0.150 4.191 4.340 0.001 0.000 0.234 488 R C 2.308 178.555 176.300 -0.090 0.000 1.127 488 R CA 1.304 57.368 56.100 -0.060 0.000 0.989 488 R CB -0.412 29.858 30.300 -0.051 0.000 0.869 488 R HN 0.445 nan 8.270 nan 0.000 0.459 489 R N 0.595 121.028 120.500 -0.112 0.000 2.355 489 R HA -0.091 4.249 4.340 0.001 0.000 0.219 489 R C 1.158 177.324 176.300 -0.223 0.000 1.107 489 R CA 1.202 57.196 56.100 -0.177 0.000 1.021 489 R CB -0.075 30.113 30.300 -0.187 0.000 0.852 489 R HN 0.058 nan 8.270 nan 0.000 0.475 490 K N 0.593 120.902 120.400 -0.152 0.000 2.314 490 K HA 0.064 4.385 4.320 0.001 0.000 0.198 490 K C 1.021 177.557 176.600 -0.107 0.000 1.045 490 K CA 0.657 56.864 56.287 -0.133 0.000 0.988 490 K CB 0.035 32.488 32.500 -0.079 0.000 0.783 490 K HN 0.415 nan 8.250 nan 0.000 0.484 491 N N 0.355 118.999 118.700 -0.093 0.000 2.028 491 N HA -0.129 4.611 4.740 0.001 0.000 0.194 491 N C 0.560 176.025 175.510 -0.075 0.000 1.050 491 N CA 0.794 53.805 53.050 -0.065 0.000 0.848 491 N CB 0.095 38.552 38.487 -0.051 0.000 1.038 491 N HN -0.017 nan 8.380 nan 0.000 0.423 492 C N 2.488 121.729 119.300 -0.099 0.000 2.439 492 C HA 0.359 4.820 4.460 0.001 0.000 0.298 492 C C -1.411 173.485 174.990 -0.156 0.000 1.094 492 C CA -1.984 56.978 59.018 -0.092 0.000 1.609 492 C CB 0.039 27.749 27.740 -0.051 0.000 1.723 492 C HN 0.378 nan 8.230 nan 0.000 0.423 493 P HA -0.119 nan 4.420 nan 0.000 0.218 493 P C 1.459 178.636 177.300 -0.204 0.000 1.148 493 P CA 1.850 64.716 63.100 -0.390 0.000 0.822 493 P CB 0.208 31.497 31.700 -0.685 0.000 0.784 494 A N -0.269 122.478 122.820 -0.123 0.000 1.940 494 A HA -0.193 4.128 4.320 0.001 0.000 0.219 494 A C 2.554 180.212 177.584 0.125 0.000 1.176 494 A CA 1.843 53.940 52.037 0.100 0.000 0.631 494 A CB -1.739 17.340 19.000 0.132 0.000 0.814 494 A HN 0.255 nan 8.150 nan 0.000 0.446 495 C N -1.809 117.518 119.300 0.045 0.000 2.475 495 C HA 0.055 4.516 4.460 0.001 0.000 0.279 495 C C 2.767 177.780 174.990 0.038 0.000 1.322 495 C CA 0.726 59.761 59.018 0.029 0.000 1.734 495 C CB -1.136 26.601 27.740 -0.004 0.000 2.005 495 C HN 0.641 nan 8.230 nan 0.000 0.495 496 R N -0.386 120.124 120.500 0.016 0.000 2.082 496 R HA -0.165 4.176 4.340 0.001 0.000 0.228 496 R C 2.266 178.737 176.300 0.285 0.000 1.140 496 R CA 2.106 58.213 56.100 0.011 0.000 0.920 496 R CB -0.932 29.157 30.300 -0.351 0.000 0.828 496 R HN 0.557 nan 8.270 nan 0.000 0.430 497 Y N 2.075 122.633 120.300 0.429 0.000 2.062 497 Y HA -0.421 4.131 4.550 0.004 0.000 0.273 497 Y C 2.504 178.535 175.900 0.218 0.000 1.206 497 Y CA 2.631 60.956 58.100 0.376 0.000 1.125 497 Y CB -0.648 37.954 38.460 0.237 0.000 0.951 497 Y HN 0.209 nan 8.280 nan 0.000 0.501 498 R N 0.340 120.863 120.500 0.038 0.000 2.080 498 R HA -0.203 4.138 4.340 0.001 0.000 0.236 498 R C 2.367 178.635 176.300 -0.054 0.000 1.137 498 R CA 2.087 58.137 56.100 -0.084 0.000 0.943 498 R CB -0.815 29.472 30.300 -0.022 0.000 0.846 498 R HN 0.269 nan 8.270 nan 0.000 0.431 499 K N 0.358 120.759 120.400 0.002 0.000 2.089 499 K HA -0.209 4.112 4.320 0.001 0.000 0.210 499 K C 2.064 178.653 176.600 -0.018 0.000 1.048 499 K CA 2.123 58.406 56.287 -0.007 0.000 0.926 499 K CB -0.254 32.246 32.500 -0.000 0.000 0.714 499 K HN 0.349 nan 8.250 nan 0.000 0.448 500 C N 0.360 119.678 119.300 0.029 0.000 3.309 500 C HA -0.197 4.264 4.460 0.001 0.000 0.293 500 C C 2.402 177.317 174.990 -0.124 0.000 1.208 500 C CA 0.518 59.524 59.018 -0.020 0.000 1.812 500 C CB -1.085 26.772 27.740 0.196 0.000 2.000 500 C HN 0.511 nan 8.230 nan 0.000 0.421 501 L N 0.638 121.788 121.223 -0.122 0.000 2.166 501 L HA -0.308 4.033 4.340 0.001 0.000 0.228 501 L C 2.498 179.314 176.870 -0.090 0.000 1.101 501 L CA 2.154 56.926 54.840 -0.114 0.000 0.821 501 L CB -1.312 40.611 42.059 -0.227 0.000 0.908 501 L HN 0.547 nan 8.230 nan 0.000 0.447 502 Q N -1.934 117.816 119.800 -0.082 0.000 2.084 502 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 502 Q C 1.983 177.951 176.000 -0.054 0.000 0.978 502 Q CA 1.805 57.574 55.803 -0.057 0.000 0.844 502 Q CB -0.081 28.630 28.738 -0.045 0.000 0.898 502 Q HN 0.593 nan 8.270 nan 0.000 0.426 503 A N -1.551 121.227 122.820 -0.070 0.000 2.178 503 A HA 0.331 4.652 4.320 0.001 0.000 0.211 503 A C 1.449 178.988 177.584 -0.075 0.000 1.157 503 A CA 0.981 52.978 52.037 -0.065 0.000 0.780 503 A CB 0.139 19.099 19.000 -0.066 0.000 0.828 503 A HN 0.575 nan 8.150 nan 0.000 0.476 504 G N -1.431 107.313 108.800 -0.094 0.000 2.391 504 G HA2 -0.199 3.762 3.960 0.001 0.000 0.204 504 G HA3 -0.199 3.762 3.960 0.001 0.000 0.204 504 G C 0.373 175.202 174.900 -0.118 0.000 1.012 504 G CA -0.214 44.842 45.100 -0.074 0.000 0.651 504 G HN 0.305 nan 8.290 nan 0.000 0.494 505 M N 1.511 120.960 119.600 -0.253 0.000 2.250 505 M HA -0.030 4.451 4.480 0.001 0.000 0.481 505 M C 0.211 176.349 176.300 -0.270 0.000 1.435 505 M CA 0.820 55.823 55.300 -0.496 0.000 0.744 505 M CB -0.314 31.545 32.600 -1.236 0.000 2.001 505 M HN 0.432 nan 8.290 nan 0.000 0.538 506 N N 2.774 121.529 118.700 0.093 0.000 2.269 506 N HA 0.355 5.096 4.740 0.001 0.000 0.304 506 N C -0.284 175.535 175.510 0.514 0.000 1.072 506 N CA -0.593 52.655 53.050 0.330 0.000 0.802 506 N CB 1.609 40.208 38.487 0.187 0.000 1.348 506 N HN 0.484 nan 8.380 nan 0.000 0.484 507 L N 1.755 123.244 121.223 0.443 0.000 1.993 507 L HA 0.137 4.478 4.340 0.001 0.000 0.206 507 L C 1.213 178.274 176.870 0.319 0.000 1.074 507 L CA 1.504 56.554 54.840 0.350 0.000 0.746 507 L CB -0.605 41.491 42.059 0.063 0.000 0.896 507 L HN 0.720 nan 8.230 nan 0.000 0.435 508 E N 0.650 120.966 120.200 0.193 0.000 2.323 508 E HA 0.248 4.599 4.350 0.001 0.000 0.313 508 E C -0.879 175.796 176.600 0.126 0.000 1.236 508 E CA 0.024 56.504 56.400 0.134 0.000 1.333 508 E CB -0.364 29.389 29.700 0.088 0.000 1.138 508 E HN 0.325 nan 8.360 nan 0.000 0.492 509 A N 3.477 126.383 122.820 0.144 0.000 2.469 509 A HA 0.478 4.799 4.320 0.001 0.000 0.299 509 A C -0.346 177.279 177.584 0.068 0.000 1.098 509 A CA -1.000 51.104 52.037 0.112 0.000 0.737 509 A CB 0.877 19.967 19.000 0.150 0.000 1.312 509 A HN 0.519 nan 8.150 nan 0.000 0.414 510 R N 1.595 122.121 120.500 0.043 0.000 2.561 510 R HA 0.011 4.352 4.340 0.001 0.000 0.347 510 R C -0.331 175.968 176.300 -0.002 0.000 0.916 510 R CA 0.118 56.229 56.100 0.017 0.000 1.063 510 R CB -0.182 30.125 30.300 0.011 0.000 0.916 510 R HN 0.566 nan 8.270 nan 0.000 0.410 511 K N 3.823 124.216 120.400 -0.012 0.000 2.262 511 K HA 0.108 4.429 4.320 0.001 0.000 0.288 511 K C -1.030 175.544 176.600 -0.044 0.000 1.090 511 K CA 0.237 56.500 56.287 -0.041 0.000 0.918 511 K CB 0.606 33.084 32.500 -0.037 0.000 1.139 511 K HN 0.651 nan 8.250 nan 0.000 0.462 512 T N 2.812 117.330 114.554 -0.060 0.000 2.749 512 T HA 0.323 4.674 4.350 0.001 0.000 0.310 512 T C -0.537 174.115 174.700 -0.079 0.000 1.496 512 T CA -0.743 61.323 62.100 -0.058 0.000 1.006 512 T CB 1.657 70.500 68.868 -0.042 0.000 1.457 512 T HN 0.475 nan 8.240 nan 0.000 0.497 513 K N -0.365 119.995 120.400 -0.066 0.000 1.503 513 K HA 0.096 4.417 4.320 0.001 0.000 0.103 513 K C 0.292 176.861 176.600 -0.052 0.000 2.473 513 K CA 0.149 56.395 56.287 -0.067 0.000 1.092 513 K CB -0.649 31.795 32.500 -0.094 0.000 2.753 513 K HN 0.418 nan 8.250 nan 0.000 0.353 514 K N 0.000 120.370 120.400 -0.051 0.000 0.000 514 K HA 0.000 4.321 4.320 0.001 0.000 0.000 514 K CA 0.000 56.266 56.287 -0.036 0.000 0.000 514 K CB 0.000 32.482 32.500 -0.029 0.000 0.000 514 K HN 0.000 nan 8.250 nan 0.000 0.000