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 3g6u_1_A DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTK 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 0.000 437 S C 0.000 174.716 174.600 0.194 0.000 0.000 437 S CA 0.000 58.266 58.200 0.110 0.000 0.000 437 S CB 0.000 63.221 63.200 0.036 0.000 0.000 438 H N 0.694 119.754 119.070 -0.017 0.000 3.064 438 H HA 0.631 5.187 4.556 -0.001 0.000 0.232 438 H C -0.332 174.990 175.328 -0.010 0.000 1.308 438 H CA -0.467 55.571 56.048 -0.016 0.000 1.010 438 H CB -0.157 29.598 29.762 -0.012 0.000 2.408 438 H HN 0.659 nan 8.280 nan 0.000 0.599 439 M N 1.381 120.902 119.600 -0.132 0.000 2.436 439 M HA 0.437 4.917 4.480 -0.001 0.000 0.331 439 M C -0.578 175.691 176.300 -0.051 0.000 1.135 439 M CA -1.044 54.182 55.300 -0.123 0.000 0.987 439 M CB 1.788 34.298 32.600 -0.151 0.000 1.687 439 M HN 0.487 nan 8.290 nan 0.000 0.445 440 C N 5.276 124.557 119.300 -0.031 0.000 2.611 440 C HA 0.149 4.609 4.460 -0.001 0.000 0.416 440 C C 1.384 176.361 174.990 -0.022 0.000 1.366 440 C CA -0.166 58.847 59.018 -0.008 0.000 1.761 440 C CB -0.764 26.979 27.740 0.006 0.000 2.619 440 C HN 1.033 nan 8.230 nan 0.000 0.606 441 L N 5.077 126.288 121.223 -0.019 0.000 2.592 441 L HA 0.052 4.391 4.340 -0.001 0.000 0.227 441 L C 1.743 178.595 176.870 -0.030 0.000 1.127 441 L CA 0.234 55.057 54.840 -0.029 0.000 0.884 441 L CB -0.191 41.848 42.059 -0.033 0.000 1.065 441 L HN 0.749 nan 8.230 nan 0.000 0.457 442 V N -0.944 118.956 119.914 -0.023 0.000 2.672 442 V HA -0.136 3.983 4.120 -0.001 0.000 0.242 442 V C 1.820 177.890 176.094 -0.040 0.000 1.059 442 V CA 1.315 63.599 62.300 -0.027 0.000 1.081 442 V CB 0.625 32.442 31.823 -0.010 0.000 0.752 442 V HN 0.734 nan 8.190 nan 0.000 0.472 443 C N -2.209 117.068 119.300 -0.038 0.000 3.785 443 C HA 0.484 4.944 4.460 -0.001 0.000 0.312 443 C C 1.518 176.482 174.990 -0.042 0.000 1.566 443 C CA 0.029 59.017 59.018 -0.049 0.000 1.837 443 C CB 0.240 27.943 27.740 -0.062 0.000 2.826 443 C HN 0.470 nan 8.230 nan 0.000 0.667 444 S N 0.805 116.482 115.700 -0.039 0.000 2.981 444 S HA -0.211 4.258 4.470 -0.001 0.000 0.274 444 S C 0.028 174.600 174.600 -0.046 0.000 1.297 444 S CA 1.615 59.788 58.200 -0.046 0.000 1.266 444 S CB -1.737 61.435 63.200 -0.046 0.000 1.542 444 S HN 0.922 nan 8.310 nan 0.000 0.674 445 D N 1.656 122.036 120.400 -0.033 0.000 2.372 445 D HA 0.187 4.826 4.640 -0.001 0.000 0.243 445 D C 0.396 176.680 176.300 -0.026 0.000 1.297 445 D CA -0.054 53.931 54.000 -0.025 0.000 0.958 445 D CB 0.342 41.134 40.800 -0.013 0.000 1.114 445 D HN 0.357 nan 8.370 nan 0.000 0.496 446 E N -0.281 119.911 120.200 -0.012 0.000 2.351 446 E HA 0.309 4.659 4.350 -0.001 0.000 0.266 446 E C -0.821 175.798 176.600 0.032 0.000 1.031 446 E CA -0.561 55.839 56.400 -0.001 0.000 0.911 446 E CB 0.532 30.252 29.700 0.033 0.000 0.986 446 E HN 0.419 nan 8.360 nan 0.000 0.446 447 A N 3.284 126.124 122.820 0.033 0.000 2.445 447 A HA 0.094 4.414 4.320 -0.001 0.000 0.242 447 A C 0.830 178.466 177.584 0.087 0.000 1.075 447 A CA 0.300 52.373 52.037 0.060 0.000 0.777 447 A CB 0.471 19.491 19.000 0.033 0.000 1.013 447 A HN 0.721 nan 8.150 nan 0.000 0.493 448 S N 0.538 116.315 115.700 0.128 0.000 2.603 448 S HA 0.556 5.025 4.470 -0.001 0.000 0.232 448 S C 0.650 175.305 174.600 0.091 0.000 1.016 448 S CA 0.460 58.743 58.200 0.137 0.000 0.976 448 S CB -0.258 63.053 63.200 0.186 0.000 0.921 448 S HN 2.364 nan 8.310 nan 0.000 0.516 449 G N -0.090 108.671 108.800 -0.065 0.000 2.356 449 G HA2 0.261 4.221 3.960 -0.001 0.000 0.288 449 G HA3 0.261 4.221 3.960 -0.001 0.000 0.288 449 G C -1.491 173.033 174.900 -0.627 0.000 1.302 449 G CA -0.317 44.586 45.100 -0.328 0.000 0.887 449 G HN 0.494 nan 8.290 nan 0.000 0.521 450 C N 2.032 120.995 119.300 -0.562 0.000 2.225 450 C HA 0.741 5.201 4.460 -0.001 0.000 0.328 450 C C -0.303 174.360 174.990 -0.545 0.000 1.187 450 C CA -0.709 58.054 59.018 -0.425 0.000 1.665 450 C CB -1.922 25.691 27.740 -0.211 0.000 2.253 450 C HN 0.614 nan 8.230 nan 0.000 0.497 451 H N 4.845 123.849 119.070 -0.109 0.000 2.495 451 H HA 0.273 4.829 4.556 -0.001 0.000 0.348 451 H C -0.070 175.162 175.328 -0.159 0.000 1.113 451 H CA -0.342 55.557 56.048 -0.248 0.000 1.195 451 H CB 0.652 30.264 29.762 -0.249 0.000 1.521 451 H HN 0.753 nan 8.280 nan 0.000 0.509 452 Y N 1.057 121.430 120.300 0.123 0.000 3.491 452 Y HA -0.251 4.299 4.550 -0.001 0.000 0.215 452 Y C 1.623 177.504 175.900 -0.031 0.000 1.219 452 Y CA 1.424 59.561 58.100 0.061 0.000 1.485 452 Y CB -1.981 36.523 38.460 0.072 0.000 1.450 452 Y HN 1.161 nan 8.280 nan 0.000 0.603 453 G N -2.687 106.143 108.800 0.051 0.000 2.195 453 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.246 453 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.246 453 G C -0.193 174.685 174.900 -0.036 0.000 0.984 453 G CA -0.152 44.950 45.100 0.004 0.000 0.633 453 G HN 0.751 nan 8.290 nan 0.000 0.525 454 V N 0.798 120.683 119.914 -0.050 0.000 2.841 454 V HA 0.647 4.766 4.120 -0.001 0.000 0.310 454 V C 0.058 176.106 176.094 -0.076 0.000 1.090 454 V CA -1.008 61.255 62.300 -0.061 0.000 0.930 454 V CB 1.937 33.719 31.823 -0.069 0.000 1.014 454 V HN 0.380 nan 8.190 nan 0.000 0.425 455 L N 5.188 126.367 121.223 -0.072 0.000 2.530 455 L HA 0.485 4.825 4.340 -0.001 0.000 0.273 455 L C 0.473 177.330 176.870 -0.023 0.000 1.141 455 L CA 1.219 56.015 54.840 -0.074 0.000 0.905 455 L CB -0.025 42.005 42.059 -0.048 0.000 1.202 455 L HN 1.056 nan 8.230 nan 0.000 0.473 456 T N 1.279 115.847 114.554 0.024 0.000 2.812 456 T HA 0.584 4.933 4.350 -0.001 0.000 0.294 456 T C 0.125 174.940 174.700 0.193 0.000 1.159 456 T CA -0.506 61.665 62.100 0.118 0.000 1.008 456 T CB 0.759 69.733 68.868 0.176 0.000 1.289 456 T HN 0.759 nan 8.240 nan 0.000 0.514 457 C N 0.129 119.512 119.300 0.138 0.000 2.403 457 C HA 0.866 5.326 4.460 -0.001 0.000 0.361 457 C C 2.367 177.417 174.990 0.100 0.000 1.274 457 C CA 0.150 59.239 59.018 0.118 0.000 2.433 457 C CB -0.395 27.381 27.740 0.061 0.000 2.323 457 C HN 1.164 nan 8.230 nan 0.000 0.614 458 G N 0.641 109.468 108.800 0.044 0.000 2.422 458 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.218 458 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.218 458 G C 1.621 176.530 174.900 0.016 0.000 1.140 458 G CA 1.265 46.341 45.100 -0.040 0.000 0.775 458 G HN 1.116 nan 8.290 nan 0.000 0.545 459 S N -0.290 115.439 115.700 0.049 0.000 2.383 459 S HA -0.130 4.340 4.470 -0.001 0.000 0.227 459 S C 2.264 176.952 174.600 0.146 0.000 1.026 459 S CA 1.321 59.568 58.200 0.079 0.000 0.981 459 S CB -0.776 62.452 63.200 0.047 0.000 0.818 459 S HN 0.302 nan 8.310 nan 0.000 0.472 460 C N 1.761 121.142 119.300 0.135 0.000 2.464 460 C HA 0.227 4.687 4.460 -0.001 0.000 0.278 460 C C 2.734 177.921 174.990 0.329 0.000 1.375 460 C CA 0.529 59.677 59.018 0.217 0.000 1.761 460 C CB -1.021 26.797 27.740 0.131 0.000 1.944 460 C HN 0.754 nan 8.230 nan 0.000 0.509 461 K N 1.013 121.548 120.400 0.226 0.000 2.001 461 K HA -0.196 4.124 4.320 -0.001 0.000 0.214 461 K C 2.014 178.838 176.600 0.373 0.000 1.050 461 K CA 1.961 58.405 56.287 0.262 0.000 0.934 461 K CB -0.465 31.949 32.500 -0.143 0.000 0.718 461 K HN 0.308 nan 8.250 nan 0.000 0.443 462 V N 0.770 120.825 119.914 0.234 0.000 2.591 462 V HA -0.138 3.981 4.120 -0.001 0.000 0.249 462 V C 1.931 178.154 176.094 0.216 0.000 1.053 462 V CA 1.520 63.942 62.300 0.203 0.000 1.068 462 V CB -0.516 31.381 31.823 0.123 0.000 0.689 462 V HN 0.465 nan 8.190 nan 0.000 0.462 463 F N 0.459 120.493 119.950 0.140 0.000 2.095 463 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 463 F C 1.937 177.847 175.800 0.183 0.000 1.104 463 F CA 2.600 60.681 58.000 0.133 0.000 1.232 463 F CB -0.563 38.512 39.000 0.126 0.000 0.987 463 F HN 0.305 nan 8.300 nan 0.000 0.475 464 F N 1.436 121.518 119.950 0.220 0.000 2.102 464 F HA -0.133 4.393 4.527 -0.000 0.000 0.298 464 F C 2.423 178.175 175.800 -0.079 0.000 1.105 464 F CA 2.081 60.151 58.000 0.118 0.000 1.239 464 F CB -0.757 38.377 39.000 0.223 0.000 0.991 464 F HN -0.062 nan 8.300 nan 0.000 0.474 465 K N 0.764 121.108 120.400 -0.093 0.000 2.044 465 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 465 K C 2.224 178.656 176.600 -0.280 0.000 1.049 465 K CA 1.805 57.931 56.287 -0.268 0.000 0.927 465 K CB -0.426 32.079 32.500 0.008 0.000 0.713 465 K HN 0.231 nan 8.250 nan 0.000 0.443 466 R N -0.575 119.798 120.500 -0.211 0.000 2.081 466 R HA -0.036 4.304 4.340 -0.001 0.000 0.235 466 R C 2.314 178.418 176.300 -0.326 0.000 1.131 466 R CA 1.459 57.425 56.100 -0.223 0.000 0.960 466 R CB -0.477 29.717 30.300 -0.177 0.000 0.856 466 R HN 0.329 nan 8.270 nan 0.000 0.436 467 A N 0.079 122.600 122.820 -0.498 0.000 1.969 467 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 467 A C 2.229 179.570 177.584 -0.406 0.000 1.169 467 A CA 1.140 52.855 52.037 -0.537 0.000 0.635 467 A CB -0.235 18.279 19.000 -0.810 0.000 0.810 467 A HN 0.143 nan 8.150 nan 0.000 0.445 468 V N -0.130 119.487 119.914 -0.495 0.000 2.488 468 V HA -0.132 3.988 4.120 -0.001 0.000 0.246 468 V C 2.194 178.149 176.094 -0.230 0.000 1.046 468 V CA 1.800 63.884 62.300 -0.360 0.000 1.053 468 V CB -0.465 30.991 31.823 -0.612 0.000 0.679 468 V HN 0.582 nan 8.190 nan 0.000 0.458 469 E N -0.305 119.745 120.200 -0.250 0.000 2.435 469 E HA 0.115 4.465 4.350 -0.001 0.000 0.195 469 E C 1.148 177.647 176.600 -0.168 0.000 1.029 469 E CA 0.634 56.929 56.400 -0.176 0.000 0.865 469 E CB 0.362 29.973 29.700 -0.148 0.000 0.833 469 E HN 0.640 nan 8.360 nan 0.000 0.510 470 G N 0.191 108.867 108.800 -0.206 0.000 3.211 470 G HA2 0.307 4.267 3.960 -0.001 0.000 0.167 470 G HA3 0.307 4.267 3.960 -0.001 0.000 0.167 470 G C -0.741 173.970 174.900 -0.316 0.000 1.212 470 G CA -0.472 44.500 45.100 -0.214 0.000 0.928 470 G HN -0.098 nan 8.290 nan 0.000 0.607 471 Q N 0.248 119.839 119.800 -0.349 0.000 2.227 471 Q HA 0.475 4.815 4.340 -0.001 0.000 0.245 471 Q C -0.386 175.227 176.000 -0.645 0.000 0.926 471 Q CA -0.385 55.112 55.803 -0.509 0.000 0.895 471 Q CB 1.177 29.697 28.738 -0.363 0.000 1.230 471 Q HN 0.774 nan 8.270 nan 0.000 0.450 472 H N -0.448 118.231 119.070 -0.652 0.000 2.947 472 H HA 0.229 4.785 4.556 -0.001 0.000 0.222 472 H C -0.849 173.914 175.328 -0.941 0.000 1.414 472 H CA -0.420 54.908 56.048 -1.200 0.000 1.224 472 H CB -0.449 28.657 29.762 -1.093 0.000 2.100 472 H HN 0.577 nan 8.280 nan 0.000 0.524 473 N N 0.191 118.509 118.700 -0.636 0.000 2.535 473 N HA -0.057 4.683 4.740 -0.001 0.000 0.203 473 N C -0.515 174.919 175.510 -0.126 0.000 1.301 473 N CA -0.065 52.811 53.050 -0.289 0.000 0.859 473 N CB -0.522 37.828 38.487 -0.228 0.000 1.055 473 N HN 0.330 nan 8.380 nan 0.000 0.457 474 Y N 0.224 120.557 120.300 0.055 0.000 2.357 474 Y HA 0.271 4.820 4.550 -0.001 0.000 0.340 474 Y C 0.745 176.686 175.900 0.068 0.000 1.260 474 Y CA -0.849 57.290 58.100 0.064 0.000 1.425 474 Y CB 0.500 39.020 38.460 0.101 0.000 1.326 474 Y HN -0.024 nan 8.280 nan 0.000 0.580 475 L N 2.084 123.447 121.223 0.233 0.000 2.362 475 L HA 0.275 4.614 4.340 -0.001 0.000 0.275 475 L C -0.372 176.569 176.870 0.118 0.000 0.998 475 L CA -0.796 54.129 54.840 0.141 0.000 0.820 475 L CB 1.363 43.479 42.059 0.096 0.000 1.270 475 L HN 0.774 nan 8.230 nan 0.000 0.415 476 C N 2.803 122.162 119.300 0.098 0.000 2.514 476 C HA 0.588 5.048 4.460 -0.001 0.000 0.392 476 C C 1.460 176.480 174.990 0.049 0.000 1.294 476 C CA -0.145 58.914 59.018 0.068 0.000 1.957 476 C CB 0.527 28.306 27.740 0.066 0.000 2.541 476 C HN 0.960 nan 8.230 nan 0.000 0.569 477 A N 4.295 127.137 122.820 0.036 0.000 2.308 477 A HA 0.479 4.798 4.320 -0.001 0.000 0.217 477 A C 1.083 178.680 177.584 0.021 0.000 1.216 477 A CA 0.715 52.769 52.037 0.028 0.000 0.864 477 A CB -0.299 18.714 19.000 0.023 0.000 0.902 477 A HN 1.128 nan 8.150 nan 0.000 0.499 478 G N -0.698 108.115 108.800 0.022 0.000 3.410 478 G HA2 0.421 4.380 3.960 -0.001 0.000 0.189 478 G HA3 0.421 4.380 3.960 -0.001 0.000 0.189 478 G C 0.256 175.167 174.900 0.019 0.000 1.404 478 G CA -0.530 44.580 45.100 0.016 0.000 0.898 478 G HN 0.154 nan 8.290 nan 0.000 0.650 479 R N 0.728 121.238 120.500 0.017 0.000 2.816 479 R HA 0.213 4.553 4.340 -0.001 0.000 0.382 479 R C -0.077 176.235 176.300 0.020 0.000 1.140 479 R CA -0.375 55.736 56.100 0.017 0.000 1.050 479 R CB -0.112 30.195 30.300 0.012 0.000 1.396 479 R HN 0.477 nan 8.270 nan 0.000 0.583 480 N N 2.307 121.023 118.700 0.027 0.000 2.686 480 N HA -0.197 4.542 4.740 -0.001 0.000 0.249 480 N C -0.585 174.939 175.510 0.023 0.000 1.082 480 N CA 1.865 54.934 53.050 0.033 0.000 0.725 480 N CB -0.548 37.961 38.487 0.038 0.000 1.009 480 N HN 0.570 nan 8.380 nan 0.000 0.545 481 D N -1.932 118.476 120.400 0.014 0.000 2.865 481 D HA 0.109 4.749 4.640 -0.001 0.000 0.347 481 D C 0.021 176.321 176.300 -0.000 0.000 1.498 481 D CA -0.433 53.571 54.000 0.006 0.000 0.787 481 D CB -0.945 39.858 40.800 0.004 0.000 1.190 481 D HN 0.051 nan 8.370 nan 0.000 0.445 482 C N 0.940 120.240 119.300 -0.000 0.000 2.665 482 C HA 0.205 4.664 4.460 -0.001 0.000 0.416 482 C C 1.222 176.201 174.990 -0.018 0.000 1.305 482 C CA -0.498 58.514 59.018 -0.009 0.000 1.903 482 C CB -0.469 27.264 27.740 -0.012 0.000 2.704 482 C HN 0.372 nan 8.230 nan 0.000 0.629 483 I N 4.536 125.093 120.570 -0.021 0.000 2.505 483 I HA 0.103 4.273 4.170 -0.001 0.000 0.287 483 I C 0.119 176.213 176.117 -0.039 0.000 1.104 483 I CA 0.568 61.852 61.300 -0.027 0.000 1.387 483 I CB 0.069 38.054 38.000 -0.024 0.000 1.404 483 I HN 0.385 nan 8.210 nan 0.000 0.528 484 I N 7.122 127.664 120.570 -0.046 0.000 2.337 484 I HA 0.271 4.440 4.170 -0.001 0.000 0.285 484 I C -0.181 175.899 176.117 -0.062 0.000 1.041 484 I CA -0.226 61.034 61.300 -0.067 0.000 1.199 484 I CB 0.116 38.068 38.000 -0.080 0.000 1.370 484 I HN 0.596 nan 8.210 nan 0.000 0.470 485 D N 4.599 124.963 120.400 -0.060 0.000 2.837 485 D HA 0.258 4.898 4.640 -0.001 0.000 0.294 485 D C 0.737 177.006 176.300 -0.053 0.000 1.158 485 D CA -0.723 53.246 54.000 -0.052 0.000 1.073 485 D CB 1.125 41.901 40.800 -0.040 0.000 1.419 485 D HN 0.122 nan 8.370 nan 0.000 0.584 486 K N -1.006 119.369 120.400 -0.042 0.000 2.057 486 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 486 K C 1.732 178.309 176.600 -0.038 0.000 1.049 486 K CA 1.190 57.454 56.287 -0.038 0.000 0.931 486 K CB -0.230 32.254 32.500 -0.027 0.000 0.714 486 K HN 0.378 nan 8.250 nan 0.000 0.440 487 I N 0.570 121.120 120.570 -0.034 0.000 3.059 487 I HA -0.036 4.134 4.170 -0.001 0.000 0.270 487 I C 1.192 177.287 176.117 -0.035 0.000 1.238 487 I CA 0.971 62.253 61.300 -0.029 0.000 1.478 487 I CB 0.103 38.090 38.000 -0.023 0.000 1.097 487 I HN 0.056 nan 8.210 nan 0.000 0.455 488 R N -0.149 120.325 120.500 -0.044 0.000 2.476 488 R HA 0.207 4.546 4.340 -0.001 0.000 0.276 488 R C 1.973 178.229 176.300 -0.074 0.000 0.941 488 R CA 0.138 56.208 56.100 -0.050 0.000 1.088 488 R CB 0.046 30.321 30.300 -0.041 0.000 1.216 488 R HN 0.350 nan 8.270 nan 0.000 0.533 489 R N 1.278 121.722 120.500 -0.093 0.000 2.152 489 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 489 R C 1.091 177.287 176.300 -0.174 0.000 1.117 489 R CA 1.229 57.240 56.100 -0.148 0.000 0.981 489 R CB -0.262 29.937 30.300 -0.169 0.000 0.870 489 R HN 0.041 nan 8.270 nan 0.000 0.451 490 K N 0.775 121.105 120.400 -0.116 0.000 2.147 490 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 490 K C 1.606 178.159 176.600 -0.079 0.000 1.049 490 K CA 1.584 57.816 56.287 -0.093 0.000 0.936 490 K CB -0.146 32.324 32.500 -0.050 0.000 0.722 490 K HN 0.198 nan 8.250 nan 0.000 0.446 491 N N 0.084 118.743 118.700 -0.068 0.000 2.166 491 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 491 N C 0.270 175.749 175.510 -0.052 0.000 1.019 491 N CA 0.852 53.873 53.050 -0.047 0.000 0.856 491 N CB -0.039 38.426 38.487 -0.037 0.000 0.993 491 N HN 0.126 nan 8.380 nan 0.000 0.426 492 C N 1.247 120.499 119.300 -0.080 0.000 3.164 492 C HA 0.391 4.850 4.460 -0.001 0.000 0.250 492 C C -1.672 173.253 174.990 -0.108 0.000 1.151 492 C CA -1.738 57.239 59.018 -0.067 0.000 1.449 492 C CB 0.241 27.964 27.740 -0.029 0.000 1.825 492 C HN 0.187 nan 8.230 nan 0.000 0.478 493 P HA -0.109 nan 4.420 nan 0.000 0.218 493 P C 1.572 178.834 177.300 -0.064 0.000 1.148 493 P CA 2.076 65.020 63.100 -0.260 0.000 0.822 493 P CB 0.168 31.404 31.700 -0.773 0.000 0.784 494 A N -0.741 122.114 122.820 0.059 0.000 1.865 494 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 494 A C 2.458 180.174 177.584 0.221 0.000 1.191 494 A CA 2.084 54.282 52.037 0.270 0.000 0.623 494 A CB -1.701 17.427 19.000 0.214 0.000 0.826 494 A HN 0.240 nan 8.150 nan 0.000 0.444 495 C N -1.588 117.776 119.300 0.107 0.000 2.457 495 C HA 0.039 4.498 4.460 -0.001 0.000 0.278 495 C C 2.799 177.823 174.990 0.057 0.000 1.309 495 C CA 0.966 60.026 59.018 0.070 0.000 1.735 495 C CB -1.252 26.500 27.740 0.021 0.000 1.992 495 C HN 0.701 nan 8.230 nan 0.000 0.493 496 R N -0.556 119.948 120.500 0.007 0.000 2.096 496 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 496 R C 2.203 178.616 176.300 0.188 0.000 1.127 496 R CA 1.665 57.719 56.100 -0.076 0.000 0.968 496 R CB -0.474 29.535 30.300 -0.485 0.000 0.861 496 R HN 0.635 nan 8.270 nan 0.000 0.440 497 Y N 1.147 121.622 120.300 0.291 0.000 2.263 497 Y HA -0.126 4.424 4.550 -0.000 0.000 0.292 497 Y C 2.409 178.443 175.900 0.223 0.000 1.130 497 Y CA 1.696 60.046 58.100 0.417 0.000 1.179 497 Y CB -0.243 38.465 38.460 0.413 0.000 0.998 497 Y HN -0.023 nan 8.280 nan 0.000 0.532 498 R N 0.694 121.255 120.500 0.103 0.000 2.091 498 R HA -0.191 4.149 4.340 -0.001 0.000 0.238 498 R C 2.193 178.455 176.300 -0.063 0.000 1.136 498 R CA 1.955 58.032 56.100 -0.038 0.000 0.959 498 R CB -0.221 30.104 30.300 0.041 0.000 0.856 498 R HN 0.279 nan 8.270 nan 0.000 0.437 499 K N -0.105 120.288 120.400 -0.011 0.000 2.057 499 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 499 K C 2.229 178.801 176.600 -0.047 0.000 1.049 499 K CA 1.657 57.928 56.287 -0.027 0.000 0.931 499 K CB -0.166 32.323 32.500 -0.019 0.000 0.714 499 K HN 0.305 nan 8.250 nan 0.000 0.440 500 C N 0.947 120.238 119.300 -0.016 0.000 2.413 500 C HA -0.121 4.338 4.460 -0.001 0.000 0.276 500 C C 2.584 177.463 174.990 -0.185 0.000 1.236 500 C CA 0.670 59.649 59.018 -0.065 0.000 1.735 500 C CB -0.848 26.991 27.740 0.165 0.000 2.031 500 C HN 0.431 nan 8.230 nan 0.000 0.474 501 L N 0.054 121.147 121.223 -0.217 0.000 2.027 501 L HA -0.196 4.143 4.340 -0.001 0.000 0.206 501 L C 2.712 179.503 176.870 -0.131 0.000 1.074 501 L CA 1.640 56.360 54.840 -0.200 0.000 0.745 501 L CB -0.799 41.092 42.059 -0.281 0.000 0.898 501 L HN 0.359 nan 8.230 nan 0.000 0.433 502 Q N 0.123 119.856 119.800 -0.111 0.000 2.181 502 Q HA -0.186 4.153 4.340 -0.001 0.000 0.205 502 Q C 2.074 178.033 176.000 -0.068 0.000 0.980 502 Q CA 1.841 57.601 55.803 -0.072 0.000 0.862 502 Q CB -0.109 28.597 28.738 -0.054 0.000 0.905 502 Q HN 0.479 nan 8.270 nan 0.000 0.429 503 A N -1.125 121.645 122.820 -0.083 0.000 2.168 503 A HA 0.277 4.597 4.320 -0.001 0.000 0.215 503 A C 1.533 179.066 177.584 -0.085 0.000 1.152 503 A CA 0.992 52.983 52.037 -0.077 0.000 0.716 503 A CB -0.418 18.534 19.000 -0.080 0.000 0.794 503 A HN 0.658 nan 8.150 nan 0.000 0.465 504 G N -1.982 106.755 108.800 -0.105 0.000 2.154 504 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.186 504 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.186 504 G C 0.145 174.970 174.900 -0.124 0.000 1.000 504 G CA -0.020 45.028 45.100 -0.087 0.000 0.664 504 G HN 0.325 nan 8.290 nan 0.000 0.513 505 M N 1.627 121.073 119.600 -0.256 0.000 2.251 505 M HA 0.265 4.745 4.480 -0.001 0.000 0.343 505 M C 0.452 176.598 176.300 -0.258 0.000 1.245 505 M CA 0.626 55.644 55.300 -0.469 0.000 1.061 505 M CB 0.187 32.074 32.600 -1.188 0.000 1.723 505 M HN 0.582 nan 8.290 nan 0.000 0.449 506 N N 2.920 121.606 118.700 -0.022 0.000 2.446 506 N HA 0.163 4.903 4.740 -0.001 0.000 0.272 506 N C -0.582 175.093 175.510 0.276 0.000 1.127 506 N CA -0.667 52.508 53.050 0.209 0.000 0.896 506 N CB 1.192 39.755 38.487 0.125 0.000 1.658 506 N HN 0.404 nan 8.380 nan 0.000 0.483 507 L N 0.858 122.223 121.223 0.236 0.000 2.093 507 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 507 L C 1.572 178.587 176.870 0.242 0.000 1.085 507 L CA 1.726 56.658 54.840 0.152 0.000 0.755 507 L CB -0.616 41.443 42.059 0.000 0.000 0.904 507 L HN 0.635 nan 8.230 nan 0.000 0.435 508 E N -0.583 119.716 120.200 0.165 0.000 2.359 508 E HA 0.150 4.499 4.350 -0.001 0.000 0.187 508 E C 1.862 178.541 176.600 0.131 0.000 1.081 508 E CA 0.535 57.015 56.400 0.133 0.000 0.929 508 E CB -0.033 29.720 29.700 0.088 0.000 1.086 508 E HN 0.347 nan 8.360 nan 0.000 0.462 509 A N 0.935 123.859 122.820 0.173 0.000 1.940 509 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 509 A C 2.226 179.863 177.584 0.088 0.000 1.176 509 A CA 1.460 53.569 52.037 0.120 0.000 0.631 509 A CB -0.272 18.805 19.000 0.129 0.000 0.814 509 A HN 0.187 nan 8.150 nan 0.000 0.446 510 R N 0.103 120.665 120.500 0.102 0.000 2.061 510 R HA -0.098 4.242 4.340 -0.001 0.000 0.230 510 R C 1.717 178.049 176.300 0.053 0.000 1.140 510 R CA 1.621 57.761 56.100 0.065 0.000 0.940 510 R CB -0.237 30.104 30.300 0.070 0.000 0.839 510 R HN 0.433 nan 8.270 nan 0.000 0.429 511 K N -0.161 120.276 120.400 0.061 0.000 2.519 511 K HA -0.046 4.274 4.320 -0.001 0.000 0.196 511 K C 0.432 177.056 176.600 0.041 0.000 1.041 511 K CA 0.900 57.215 56.287 0.047 0.000 0.954 511 K CB 0.104 32.634 32.500 0.050 0.000 0.774 511 K HN 0.126 nan 8.250 nan 0.000 0.480 512 T N 2.470 117.051 114.554 0.044 0.000 3.256 512 T HA 0.154 4.504 4.350 -0.001 0.000 0.237 512 T C 0.263 174.979 174.700 0.026 0.000 0.908 512 T CA 0.159 62.281 62.100 0.036 0.000 0.966 512 T CB -0.168 68.725 68.868 0.041 0.000 1.134 512 T HN 0.381 nan 8.240 nan 0.000 0.573 513 K N 0.000 120.414 120.400 0.023 0.000 0.000 513 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 513 K CA 0.000 56.296 56.287 0.016 0.000 0.000 513 K CB 0.000 32.508 32.500 0.013 0.000 0.000 513 K HN 0.000 nan 8.250 nan 0.000 0.000