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 3g99_1_A DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTKKK 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 437 S HA 0.000 nan 4.470 nan 0.000 0.327 437 S C 0.000 174.612 174.600 0.021 0.000 1.055 437 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 437 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 438 H N 0.483 119.546 119.070 -0.012 0.000 2.904 438 H HA 0.548 5.104 4.556 -0.001 0.000 0.242 438 H C -0.513 174.812 175.328 -0.005 0.000 1.193 438 H CA -0.729 55.313 56.048 -0.009 0.000 0.946 438 H CB -0.015 29.743 29.762 -0.007 0.000 2.135 438 H HN 0.394 nan 8.280 nan 0.000 0.652 439 M N 1.685 121.402 119.600 0.194 0.000 2.436 439 M HA 0.197 4.677 4.480 -0.001 0.000 0.331 439 M C -0.036 176.292 176.300 0.047 0.000 1.135 439 M CA -0.816 54.537 55.300 0.088 0.000 0.987 439 M CB 1.871 34.528 32.600 0.095 0.000 1.687 439 M HN 0.333 nan 8.290 nan 0.000 0.445 440 C N 4.114 123.429 119.300 0.025 0.000 2.633 440 C HA 0.125 4.584 4.460 -0.001 0.000 0.415 440 C C 1.786 176.785 174.990 0.016 0.000 1.393 440 C CA -0.199 58.834 59.018 0.025 0.000 1.700 440 C CB -0.891 26.863 27.740 0.022 0.000 2.541 440 C HN 0.895 nan 8.230 nan 0.000 0.603 441 L N 5.334 126.564 121.223 0.011 0.000 2.478 441 L HA -0.014 4.326 4.340 -0.001 0.000 0.223 441 L C 1.974 178.840 176.870 -0.007 0.000 1.140 441 L CA 0.514 55.354 54.840 -0.000 0.000 0.842 441 L CB -0.350 41.703 42.059 -0.009 0.000 0.953 441 L HN 0.740 nan 8.230 nan 0.000 0.452 442 V N -0.699 119.213 119.914 -0.003 0.000 2.374 442 V HA -0.173 3.947 4.120 -0.001 0.000 0.241 442 V C 2.034 178.115 176.094 -0.022 0.000 1.034 442 V CA 1.517 63.811 62.300 -0.010 0.000 1.037 442 V CB 0.327 32.152 31.823 0.004 0.000 0.682 442 V HN 0.733 nan 8.190 nan 0.000 0.463 443 C N -0.469 118.818 119.300 -0.021 0.000 3.336 443 C HA 0.484 4.944 4.460 -0.001 0.000 0.291 443 C C 1.959 176.936 174.990 -0.022 0.000 1.363 443 C CA -0.115 58.883 59.018 -0.033 0.000 1.737 443 C CB -0.289 27.421 27.740 -0.050 0.000 2.274 443 C HN 0.906 nan 8.230 nan 0.000 0.663 444 S N -0.129 115.565 115.700 -0.010 0.000 3.127 444 S HA -0.271 4.198 4.470 -0.001 0.000 0.281 444 S C -0.205 174.390 174.600 -0.010 0.000 1.293 444 S CA 1.451 59.648 58.200 -0.004 0.000 1.156 444 S CB -2.570 60.627 63.200 -0.005 0.000 1.389 444 S HN 0.881 nan 8.310 nan 0.000 0.672 445 D N 1.477 121.867 120.400 -0.017 0.000 2.372 445 D HA 0.286 4.926 4.640 -0.001 0.000 0.243 445 D C 0.317 176.595 176.300 -0.036 0.000 1.297 445 D CA -0.067 53.917 54.000 -0.026 0.000 0.958 445 D CB 0.377 41.163 40.800 -0.023 0.000 1.114 445 D HN 0.354 nan 8.370 nan 0.000 0.496 446 E N -0.040 120.122 120.200 -0.062 0.000 2.406 446 E HA 0.242 4.592 4.350 -0.001 0.000 0.258 446 E C -0.532 176.044 176.600 -0.040 0.000 1.043 446 E CA -0.095 56.247 56.400 -0.097 0.000 0.929 446 E CB 0.479 30.104 29.700 -0.126 0.000 0.969 446 E HN 0.394 nan 8.360 nan 0.000 0.462 447 A N 3.102 125.909 122.820 -0.021 0.000 2.483 447 A HA 0.080 4.400 4.320 -0.001 0.000 0.238 447 A C 1.082 178.691 177.584 0.042 0.000 1.070 447 A CA 0.459 52.514 52.037 0.030 0.000 0.770 447 A CB 0.261 19.283 19.000 0.038 0.000 1.008 447 A HN 0.615 nan 8.150 nan 0.000 0.497 448 S N 0.874 116.641 115.700 0.111 0.000 2.578 448 S HA 0.540 5.010 4.470 -0.001 0.000 0.231 448 S C 0.664 175.343 174.600 0.132 0.000 0.994 448 S CA 0.530 58.809 58.200 0.131 0.000 0.956 448 S CB -0.540 62.754 63.200 0.157 0.000 0.870 448 S HN 2.497 nan 8.310 nan 0.000 0.494 449 G N -0.247 108.556 108.800 0.006 0.000 2.369 449 G HA2 0.179 4.138 3.960 -0.001 0.000 0.295 449 G HA3 0.179 4.138 3.960 -0.001 0.000 0.295 449 G C -1.233 173.376 174.900 -0.484 0.000 1.298 449 G CA -0.553 44.409 45.100 -0.230 0.000 0.940 449 G HN 0.351 nan 8.290 nan 0.000 0.536 450 C N 1.519 120.510 119.300 -0.515 0.000 2.435 450 C HA 0.751 5.211 4.460 -0.001 0.000 0.375 450 C C -0.240 174.293 174.990 -0.762 0.000 1.281 450 C CA -0.262 58.481 59.018 -0.458 0.000 1.963 450 C CB -0.687 26.907 27.740 -0.244 0.000 2.490 450 C HN 0.617 nan 8.230 nan 0.000 0.557 451 H N 3.178 122.172 119.070 -0.126 0.000 2.782 451 H HA 0.240 4.795 4.556 -0.000 0.000 0.347 451 H C -0.428 174.781 175.328 -0.198 0.000 1.038 451 H CA -0.386 55.491 56.048 -0.285 0.000 1.255 451 H CB 0.760 30.361 29.762 -0.269 0.000 1.623 451 H HN 0.784 nan 8.280 nan 0.000 0.525 452 Y N 1.207 121.560 120.300 0.090 0.000 3.825 452 Y HA -0.242 4.308 4.550 -0.001 0.000 0.221 452 Y C 1.589 177.459 175.900 -0.049 0.000 1.195 452 Y CA 1.561 59.683 58.100 0.036 0.000 1.699 452 Y CB -1.921 36.552 38.460 0.021 0.000 1.531 452 Y HN 1.170 nan 8.280 nan 0.000 0.640 453 G N -2.578 106.239 108.800 0.029 0.000 2.194 453 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.236 453 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.236 453 G C -0.218 174.658 174.900 -0.040 0.000 0.987 453 G CA -0.184 44.913 45.100 -0.006 0.000 0.635 453 G HN 0.767 nan 8.290 nan 0.000 0.520 454 V N 0.859 120.743 119.914 -0.050 0.000 2.789 454 V HA 0.671 4.790 4.120 -0.001 0.000 0.311 454 V C 0.119 176.181 176.094 -0.054 0.000 1.073 454 V CA -1.002 61.267 62.300 -0.052 0.000 0.921 454 V CB 1.952 33.740 31.823 -0.058 0.000 1.009 454 V HN 0.382 nan 8.190 nan 0.000 0.426 455 L N 4.976 126.171 121.223 -0.047 0.000 2.530 455 L HA 0.515 4.855 4.340 -0.001 0.000 0.273 455 L C 0.475 177.357 176.870 0.019 0.000 1.141 455 L CA 1.242 56.059 54.840 -0.037 0.000 0.905 455 L CB 0.261 42.307 42.059 -0.021 0.000 1.202 455 L HN 1.058 nan 8.230 nan 0.000 0.473 456 T N 1.349 115.956 114.554 0.088 0.000 2.841 456 T HA 0.561 4.910 4.350 -0.001 0.000 0.296 456 T C 0.214 175.022 174.700 0.179 0.000 1.166 456 T CA -0.516 61.665 62.100 0.135 0.000 1.007 456 T CB 0.675 69.645 68.868 0.171 0.000 1.253 456 T HN 0.784 nan 8.240 nan 0.000 0.511 457 C N 0.259 119.621 119.300 0.104 0.000 2.553 457 C HA 0.831 5.291 4.460 -0.001 0.000 0.345 457 C C 2.403 177.417 174.990 0.040 0.000 1.369 457 C CA 0.169 59.230 59.018 0.071 0.000 2.447 457 C CB -0.723 27.033 27.740 0.027 0.000 2.358 457 C HN 1.163 nan 8.230 nan 0.000 0.676 458 G N 0.382 109.171 108.800 -0.017 0.000 2.422 458 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.218 458 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.218 458 G C 1.627 176.511 174.900 -0.025 0.000 1.140 458 G CA 1.176 46.214 45.100 -0.104 0.000 0.775 458 G HN 1.093 nan 8.290 nan 0.000 0.545 459 S N -0.233 115.478 115.700 0.017 0.000 2.387 459 S HA -0.125 4.344 4.470 -0.001 0.000 0.226 459 S C 2.270 176.944 174.600 0.123 0.000 1.026 459 S CA 1.259 59.493 58.200 0.056 0.000 0.972 459 S CB -0.775 62.443 63.200 0.030 0.000 0.814 459 S HN 0.304 nan 8.310 nan 0.000 0.477 460 C N 1.953 121.321 119.300 0.114 0.000 2.450 460 C HA 0.155 4.614 4.460 -0.001 0.000 0.279 460 C C 2.757 177.934 174.990 0.313 0.000 1.335 460 C CA 0.701 59.842 59.018 0.204 0.000 1.749 460 C CB -1.066 26.750 27.740 0.126 0.000 1.963 460 C HN 0.750 nan 8.230 nan 0.000 0.501 461 K N 0.969 121.485 120.400 0.193 0.000 2.001 461 K HA -0.210 4.110 4.320 -0.001 0.000 0.214 461 K C 1.999 178.809 176.600 0.351 0.000 1.050 461 K CA 2.067 58.488 56.287 0.224 0.000 0.934 461 K CB -0.495 31.889 32.500 -0.193 0.000 0.718 461 K HN 0.329 nan 8.250 nan 0.000 0.443 462 V N 0.745 120.791 119.914 0.220 0.000 2.719 462 V HA -0.112 4.007 4.120 -0.001 0.000 0.252 462 V C 1.877 178.096 176.094 0.209 0.000 1.065 462 V CA 1.266 63.682 62.300 0.194 0.000 1.086 462 V CB -0.511 31.379 31.823 0.112 0.000 0.700 462 V HN 0.447 nan 8.190 nan 0.000 0.467 463 F N 0.475 120.509 119.950 0.140 0.000 2.075 463 F HA -0.190 4.336 4.527 -0.001 0.000 0.297 463 F C 1.935 177.843 175.800 0.180 0.000 1.113 463 F CA 2.506 60.586 58.000 0.134 0.000 1.218 463 F CB -0.588 38.490 39.000 0.131 0.000 0.984 463 F HN 0.298 nan 8.300 nan 0.000 0.472 464 F N 1.446 121.537 119.950 0.236 0.000 2.102 464 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 464 F C 2.411 178.166 175.800 -0.074 0.000 1.105 464 F CA 2.096 60.178 58.000 0.136 0.000 1.239 464 F CB -0.731 38.412 39.000 0.238 0.000 0.991 464 F HN -0.071 nan 8.300 nan 0.000 0.474 465 K N 0.787 121.154 120.400 -0.055 0.000 2.044 465 K HA -0.202 4.118 4.320 -0.001 0.000 0.210 465 K C 2.244 178.673 176.600 -0.285 0.000 1.049 465 K CA 1.842 57.986 56.287 -0.238 0.000 0.927 465 K CB -0.428 32.108 32.500 0.061 0.000 0.713 465 K HN 0.255 nan 8.250 nan 0.000 0.443 466 R N -0.658 119.710 120.500 -0.219 0.000 2.075 466 R HA 0.003 4.343 4.340 -0.001 0.000 0.232 466 R C 2.310 178.411 176.300 -0.331 0.000 1.126 466 R CA 1.191 57.156 56.100 -0.225 0.000 0.963 466 R CB -0.394 29.802 30.300 -0.174 0.000 0.858 466 R HN 0.299 nan 8.270 nan 0.000 0.435 467 A N 0.417 122.933 122.820 -0.507 0.000 1.898 467 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 467 A C 2.255 179.536 177.584 -0.506 0.000 1.181 467 A CA 1.293 52.977 52.037 -0.588 0.000 0.620 467 A CB -0.437 18.048 19.000 -0.858 0.000 0.819 467 A HN 0.126 nan 8.150 nan 0.000 0.442 468 V N 0.040 119.593 119.914 -0.601 0.000 2.626 468 V HA -0.193 3.927 4.120 -0.001 0.000 0.252 468 V C 2.231 178.168 176.094 -0.261 0.000 1.067 468 V CA 2.079 64.114 62.300 -0.441 0.000 1.081 468 V CB -0.668 30.773 31.823 -0.636 0.000 0.686 468 V HN 0.622 nan 8.190 nan 0.000 0.468 469 E N -0.354 119.686 120.200 -0.266 0.000 2.250 469 E HA 0.131 4.480 4.350 -0.001 0.000 0.192 469 E C 1.445 177.943 176.600 -0.171 0.000 0.986 469 E CA 0.657 56.948 56.400 -0.182 0.000 0.849 469 E CB 0.171 29.780 29.700 -0.151 0.000 0.797 469 E HN 0.645 nan 8.360 nan 0.000 0.482 470 G N 0.902 109.578 108.800 -0.205 0.000 3.099 470 G HA2 0.215 4.175 3.960 -0.001 0.000 0.151 470 G HA3 0.215 4.175 3.960 -0.001 0.000 0.151 470 G C -0.637 174.084 174.900 -0.297 0.000 1.265 470 G CA -0.519 44.456 45.100 -0.208 0.000 0.981 470 G HN 0.044 nan 8.290 nan 0.000 0.601 471 Q N -0.452 119.160 119.800 -0.314 0.000 2.293 471 Q HA 0.404 4.744 4.340 -0.001 0.000 0.251 471 Q C -0.273 175.365 176.000 -0.603 0.000 0.930 471 Q CA -0.186 55.348 55.803 -0.447 0.000 0.893 471 Q CB 0.804 29.351 28.738 -0.319 0.000 1.215 471 Q HN 0.800 nan 8.270 nan 0.000 0.425 472 H N 1.000 119.660 119.070 -0.684 0.000 2.790 472 H HA 0.291 4.847 4.556 -0.000 0.000 0.232 472 H C -0.692 174.064 175.328 -0.952 0.000 1.313 472 H CA -0.638 54.655 56.048 -1.257 0.000 1.011 472 H CB 0.112 29.191 29.762 -1.138 0.000 2.105 472 H HN 0.637 nan 8.280 nan 0.000 0.580 473 N N 1.802 120.141 118.700 -0.603 0.000 3.210 473 N HA -0.017 4.723 4.740 -0.001 0.000 0.314 473 N C -0.909 174.530 175.510 -0.118 0.000 1.291 473 N CA 0.025 52.911 53.050 -0.274 0.000 1.202 473 N CB -0.640 37.731 38.487 -0.193 0.000 1.475 473 N HN 0.317 nan 8.380 nan 0.000 0.554 474 Y N 0.046 120.380 120.300 0.057 0.000 2.326 474 Y HA 0.481 5.030 4.550 -0.001 0.000 0.324 474 Y C 0.242 176.184 175.900 0.070 0.000 1.291 474 Y CA -1.000 57.140 58.100 0.068 0.000 1.348 474 Y CB 0.803 39.328 38.460 0.108 0.000 1.294 474 Y HN 0.051 nan 8.280 nan 0.000 0.525 475 L N 1.656 123.016 121.223 0.228 0.000 2.404 475 L HA 0.405 4.744 4.340 -0.001 0.000 0.272 475 L C -0.865 176.072 176.870 0.111 0.000 0.980 475 L CA -0.492 54.430 54.840 0.138 0.000 0.836 475 L CB 1.258 43.375 42.059 0.096 0.000 1.238 475 L HN 0.852 nan 8.230 nan 0.000 0.408 476 C N 3.478 122.837 119.300 0.099 0.000 2.653 476 C HA 0.508 4.968 4.460 -0.001 0.000 0.421 476 C C 1.640 176.660 174.990 0.050 0.000 1.334 476 C CA 0.112 59.171 59.018 0.069 0.000 1.885 476 C CB 0.142 27.922 27.740 0.065 0.000 2.645 476 C HN 0.948 nan 8.230 nan 0.000 0.601 477 A N 4.178 127.020 122.820 0.036 0.000 2.345 477 A HA 0.490 4.809 4.320 -0.001 0.000 0.225 477 A C 1.044 178.641 177.584 0.022 0.000 1.243 477 A CA 0.703 52.757 52.037 0.028 0.000 0.875 477 A CB -0.307 18.706 19.000 0.022 0.000 0.929 477 A HN 1.163 nan 8.150 nan 0.000 0.502 478 G N -0.646 108.168 108.800 0.023 0.000 3.387 478 G HA2 0.413 4.373 3.960 -0.001 0.000 0.194 478 G HA3 0.413 4.373 3.960 -0.001 0.000 0.194 478 G C 0.321 175.234 174.900 0.021 0.000 1.417 478 G CA -0.457 44.654 45.100 0.018 0.000 0.777 478 G HN 0.152 nan 8.290 nan 0.000 0.721 479 R N 0.550 121.062 120.500 0.020 0.000 2.662 479 R HA 0.251 4.591 4.340 -0.001 0.000 0.396 479 R C -0.190 176.125 176.300 0.024 0.000 1.096 479 R CA -0.391 55.722 56.100 0.021 0.000 1.081 479 R CB 0.220 30.530 30.300 0.016 0.000 1.382 479 R HN 0.470 nan 8.270 nan 0.000 0.580 480 N N 2.265 120.983 118.700 0.030 0.000 2.776 480 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 480 N C -0.756 174.770 175.510 0.027 0.000 1.111 480 N CA 1.746 54.818 53.050 0.037 0.000 0.711 480 N CB -0.774 37.739 38.487 0.042 0.000 1.065 480 N HN 0.558 nan 8.380 nan 0.000 0.556 481 D N -1.956 118.455 120.400 0.019 0.000 2.996 481 D HA 0.122 4.761 4.640 -0.001 0.000 0.343 481 D C 0.097 176.400 176.300 0.006 0.000 1.574 481 D CA -0.348 53.659 54.000 0.012 0.000 0.773 481 D CB -0.991 39.814 40.800 0.009 0.000 1.241 481 D HN 0.096 nan 8.370 nan 0.000 0.469 482 C N 0.903 120.207 119.300 0.006 0.000 2.679 482 C HA 0.242 4.701 4.460 -0.001 0.000 0.417 482 C C 1.253 176.236 174.990 -0.010 0.000 1.302 482 C CA -0.510 58.506 59.018 -0.003 0.000 1.973 482 C CB -0.286 27.450 27.740 -0.007 0.000 2.715 482 C HN 0.376 nan 8.230 nan 0.000 0.628 483 I N 4.294 124.855 120.570 -0.014 0.000 2.436 483 I HA 0.108 4.278 4.170 -0.001 0.000 0.289 483 I C 0.040 176.139 176.117 -0.031 0.000 1.083 483 I CA 0.476 61.765 61.300 -0.019 0.000 1.372 483 I CB 0.085 38.076 38.000 -0.016 0.000 1.408 483 I HN 0.391 nan 8.210 nan 0.000 0.516 484 I N 6.876 127.424 120.570 -0.036 0.000 2.307 484 I HA 0.247 4.416 4.170 -0.001 0.000 0.287 484 I C -0.081 176.007 176.117 -0.048 0.000 1.054 484 I CA -0.174 61.093 61.300 -0.055 0.000 1.218 484 I CB 0.040 38.000 38.000 -0.067 0.000 1.398 484 I HN 0.580 nan 8.210 nan 0.000 0.475 485 D N 4.845 125.217 120.400 -0.048 0.000 2.837 485 D HA 0.251 4.891 4.640 -0.001 0.000 0.294 485 D C 0.742 177.016 176.300 -0.043 0.000 1.158 485 D CA -0.711 53.266 54.000 -0.038 0.000 1.073 485 D CB 1.165 41.949 40.800 -0.027 0.000 1.419 485 D HN 0.168 nan 8.370 nan 0.000 0.584 486 K N -0.916 119.464 120.400 -0.034 0.000 2.097 486 K HA -0.023 4.296 4.320 -0.001 0.000 0.205 486 K C 1.620 178.198 176.600 -0.037 0.000 1.050 486 K CA 0.708 56.974 56.287 -0.035 0.000 0.938 486 K CB -0.048 32.435 32.500 -0.028 0.000 0.718 486 K HN 0.428 nan 8.250 nan 0.000 0.442 487 I N 1.143 121.694 120.570 -0.032 0.000 2.480 487 I HA -0.081 4.088 4.170 -0.001 0.000 0.251 487 I C 1.525 177.619 176.117 -0.038 0.000 1.124 487 I CA 1.093 62.375 61.300 -0.030 0.000 1.444 487 I CB -0.201 37.786 38.000 -0.023 0.000 1.098 487 I HN 0.176 nan 8.210 nan 0.000 0.428 488 R N 0.538 121.013 120.500 -0.041 0.000 2.297 488 R HA 0.023 4.362 4.340 -0.001 0.000 0.197 488 R C 2.045 178.302 176.300 -0.071 0.000 0.943 488 R CA 0.107 56.179 56.100 -0.047 0.000 1.038 488 R CB -0.065 30.212 30.300 -0.037 0.000 0.957 488 R HN 0.450 nan 8.270 nan 0.000 0.484 489 R N 1.005 121.452 120.500 -0.088 0.000 2.193 489 R HA -0.087 4.252 4.340 -0.001 0.000 0.229 489 R C 1.171 177.368 176.300 -0.171 0.000 1.110 489 R CA 1.147 57.162 56.100 -0.143 0.000 0.988 489 R CB -0.189 30.018 30.300 -0.155 0.000 0.871 489 R HN 0.083 nan 8.270 nan 0.000 0.458 490 K N 0.797 121.129 120.400 -0.114 0.000 2.217 490 K HA -0.019 4.301 4.320 -0.001 0.000 0.202 490 K C 1.526 178.075 176.600 -0.086 0.000 1.051 490 K CA 1.251 57.481 56.287 -0.095 0.000 0.952 490 K CB -0.144 32.324 32.500 -0.053 0.000 0.736 490 K HN 0.419 nan 8.250 nan 0.000 0.453 491 N N 0.186 118.840 118.700 -0.077 0.000 2.028 491 N HA -0.144 4.596 4.740 -0.001 0.000 0.194 491 N C 0.539 176.012 175.510 -0.062 0.000 1.050 491 N CA 0.843 53.860 53.050 -0.055 0.000 0.848 491 N CB 0.032 38.493 38.487 -0.043 0.000 1.038 491 N HN 0.065 nan 8.380 nan 0.000 0.423 492 C N 2.089 121.340 119.300 -0.081 0.000 2.409 492 C HA 0.379 4.838 4.460 -0.001 0.000 0.297 492 C C -1.654 173.270 174.990 -0.110 0.000 1.083 492 C CA -2.017 56.960 59.018 -0.068 0.000 1.515 492 C CB 0.299 28.023 27.740 -0.027 0.000 1.869 492 C HN 0.289 nan 8.230 nan 0.000 0.413 493 P HA -0.075 nan 4.420 nan 0.000 0.218 493 P C 1.536 178.794 177.300 -0.068 0.000 1.149 493 P CA 1.850 64.791 63.100 -0.264 0.000 0.817 493 P CB 0.144 31.390 31.700 -0.756 0.000 0.785 494 A N -0.698 122.151 122.820 0.048 0.000 1.865 494 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 494 A C 2.411 180.135 177.584 0.234 0.000 1.191 494 A CA 2.023 54.234 52.037 0.291 0.000 0.623 494 A CB -1.722 17.421 19.000 0.237 0.000 0.826 494 A HN 0.237 nan 8.150 nan 0.000 0.444 495 C N -1.591 117.778 119.300 0.116 0.000 2.450 495 C HA 0.046 4.506 4.460 -0.001 0.000 0.279 495 C C 2.775 177.807 174.990 0.069 0.000 1.335 495 C CA 0.934 59.999 59.018 0.079 0.000 1.749 495 C CB -1.287 26.471 27.740 0.029 0.000 1.963 495 C HN 0.724 nan 8.230 nan 0.000 0.501 496 R N -0.296 120.220 120.500 0.026 0.000 2.081 496 R HA -0.193 4.147 4.340 -0.001 0.000 0.235 496 R C 2.216 178.639 176.300 0.206 0.000 1.131 496 R CA 1.821 57.895 56.100 -0.044 0.000 0.960 496 R CB -0.545 29.496 30.300 -0.432 0.000 0.856 496 R HN 0.623 nan 8.270 nan 0.000 0.436 497 Y N 1.232 121.715 120.300 0.306 0.000 2.314 497 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 497 Y C 2.342 178.378 175.900 0.228 0.000 1.129 497 Y CA 1.795 60.147 58.100 0.419 0.000 1.201 497 Y CB -0.204 38.511 38.460 0.425 0.000 0.999 497 Y HN 0.035 nan 8.280 nan 0.000 0.541 498 R N 0.450 121.003 120.500 0.088 0.000 2.092 498 R HA -0.118 4.222 4.340 -0.001 0.000 0.231 498 R C 2.036 178.300 176.300 -0.059 0.000 1.119 498 R CA 1.294 57.361 56.100 -0.055 0.000 0.970 498 R CB -0.162 30.158 30.300 0.033 0.000 0.864 498 R HN 0.113 nan 8.270 nan 0.000 0.440 499 K N 0.484 120.882 120.400 -0.003 0.000 2.097 499 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 499 K C 2.110 178.690 176.600 -0.032 0.000 1.049 499 K CA 1.428 57.706 56.287 -0.015 0.000 0.933 499 K CB -0.364 32.133 32.500 -0.005 0.000 0.717 499 K HN 0.313 nan 8.250 nan 0.000 0.442 500 C N 0.909 120.206 119.300 -0.005 0.000 2.429 500 C HA -0.068 4.392 4.460 -0.001 0.000 0.277 500 C C 2.802 177.698 174.990 -0.157 0.000 1.262 500 C CA 0.496 59.488 59.018 -0.043 0.000 1.733 500 C CB -0.925 26.925 27.740 0.184 0.000 2.010 500 C HN 0.379 nan 8.230 nan 0.000 0.483 501 L N -0.071 121.036 121.223 -0.194 0.000 2.005 501 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 501 L C 2.749 179.548 176.870 -0.117 0.000 1.072 501 L CA 1.509 56.238 54.840 -0.185 0.000 0.744 501 L CB -0.911 40.983 42.059 -0.275 0.000 0.895 501 L HN 0.376 nan 8.230 nan 0.000 0.433 502 Q N -0.151 119.591 119.800 -0.097 0.000 2.112 502 Q HA -0.246 4.094 4.340 -0.001 0.000 0.206 502 Q C 2.228 178.193 176.000 -0.058 0.000 0.987 502 Q CA 2.021 57.787 55.803 -0.062 0.000 0.858 502 Q CB -0.257 28.454 28.738 -0.045 0.000 0.905 502 Q HN 0.564 nan 8.270 nan 0.000 0.420 503 A N -0.825 121.954 122.820 -0.068 0.000 2.168 503 A HA 0.146 4.466 4.320 -0.001 0.000 0.215 503 A C 1.523 179.063 177.584 -0.074 0.000 1.152 503 A CA 1.143 53.142 52.037 -0.063 0.000 0.716 503 A CB -0.319 18.643 19.000 -0.064 0.000 0.794 503 A HN 0.545 nan 8.150 nan 0.000 0.465 504 G N -2.143 106.602 108.800 -0.092 0.000 2.163 504 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.213 504 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.213 504 G C 0.186 175.016 174.900 -0.116 0.000 0.991 504 G CA 0.031 45.083 45.100 -0.079 0.000 0.653 504 G HN 0.359 nan 8.290 nan 0.000 0.518 505 M N 0.660 120.112 119.600 -0.246 0.000 2.250 505 M HA 0.331 4.810 4.480 -0.001 0.000 0.337 505 M C 0.578 176.738 176.300 -0.234 0.000 1.161 505 M CA 1.076 56.111 55.300 -0.442 0.000 1.088 505 M CB 0.162 32.033 32.600 -1.216 0.000 1.639 505 M HN 0.662 nan 8.290 nan 0.000 0.447 506 N N 1.138 119.839 118.700 0.002 0.000 2.516 506 N HA 0.256 4.996 4.740 -0.001 0.000 0.268 506 N C -0.505 175.166 175.510 0.269 0.000 1.096 506 N CA -0.802 52.374 53.050 0.210 0.000 0.954 506 N CB 0.853 39.415 38.487 0.125 0.000 1.676 506 N HN 0.402 nan 8.380 nan 0.000 0.490 507 L N 0.247 121.610 121.223 0.234 0.000 2.131 507 L HA 0.106 4.445 4.340 -0.001 0.000 0.210 507 L C 1.070 178.067 176.870 0.213 0.000 1.092 507 L CA 1.765 56.692 54.840 0.145 0.000 0.759 507 L CB -0.514 41.550 42.059 0.008 0.000 0.903 507 L HN 0.819 nan 8.230 nan 0.000 0.435 508 E N -1.415 118.879 120.200 0.157 0.000 2.434 508 E HA 0.279 4.629 4.350 -0.001 0.000 0.243 508 E C 1.342 178.016 176.600 0.124 0.000 1.250 508 E CA 0.384 56.861 56.400 0.127 0.000 1.568 508 E CB 0.080 29.830 29.700 0.084 0.000 1.435 508 E HN 0.307 nan 8.360 nan 0.000 0.432 509 A N 0.661 123.582 122.820 0.167 0.000 1.930 509 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 509 A C 2.080 179.715 177.584 0.084 0.000 1.176 509 A CA 0.673 52.781 52.037 0.119 0.000 0.632 509 A CB -0.028 19.053 19.000 0.134 0.000 0.819 509 A HN 0.200 nan 8.150 nan 0.000 0.445 510 R N 0.162 120.720 120.500 0.097 0.000 2.103 510 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 510 R C 1.741 178.070 176.300 0.048 0.000 1.132 510 R CA 1.730 57.867 56.100 0.062 0.000 0.925 510 R CB -0.364 29.979 30.300 0.071 0.000 0.842 510 R HN 0.325 nan 8.270 nan 0.000 0.430 511 K N -0.102 120.332 120.400 0.055 0.000 2.362 511 K HA -0.023 4.297 4.320 -0.001 0.000 0.200 511 K C 1.972 178.595 176.600 0.037 0.000 1.046 511 K CA 0.974 57.287 56.287 0.042 0.000 0.952 511 K CB -0.497 32.030 32.500 0.044 0.000 0.753 511 K HN 0.200 nan 8.250 nan 0.000 0.466 512 T N 1.509 116.089 114.554 0.043 0.000 2.732 512 T HA -0.112 4.237 4.350 -0.001 0.000 0.261 512 T C 2.220 176.935 174.700 0.025 0.000 1.040 512 T CA 2.401 64.523 62.100 0.035 0.000 1.145 512 T CB -0.149 68.744 68.868 0.042 0.000 0.866 512 T HN 0.456 nan 8.240 nan 0.000 0.427 513 K N 0.967 121.381 120.400 0.023 0.000 2.442 513 K HA 0.113 4.433 4.320 -0.001 0.000 0.198 513 K C 1.483 178.089 176.600 0.011 0.000 1.044 513 K CA 1.560 57.855 56.287 0.012 0.000 0.948 513 K CB -1.315 31.189 32.500 0.007 0.000 0.762 513 K HN 0.581 nan 8.250 nan 0.000 0.472 514 K N 1.012 121.421 120.400 0.015 0.000 2.333 514 K HA 0.570 4.889 4.320 -0.001 0.000 0.241 514 K C 0.236 176.844 176.600 0.013 0.000 1.193 514 K CA 0.342 56.637 56.287 0.013 0.000 1.142 514 K CB -1.072 31.437 32.500 0.016 0.000 1.731 514 K HN 1.085 nan 8.250 nan 0.000 0.344 515 K N 0.000 120.406 120.400 0.011 0.000 2.780 515 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 515 K CA 0.000 56.293 56.287 0.010 0.000 0.838 515 K CB 0.000 32.508 32.500 0.012 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543