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 3g6q_1_A DATA FIRST_RESID 438 DATA SEQUENCE HMCLVCSDEA SGCHYGVLTC GSCKVFFKRA VEGQHNYLCA GRNDCIIDKI DATA SEQUENCE RRKNCPACRY RKCLQAGMNL EARKTKKK 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 438 H HA 0.000 nan 4.556 nan 0.000 0.000 438 H C 0.000 175.325 175.328 -0.005 0.000 0.000 438 H CA 0.000 56.043 56.048 -0.008 0.000 0.000 438 H CB 0.000 29.754 29.762 -0.013 0.000 0.000 439 M N 1.529 121.216 119.600 0.145 0.000 2.535 439 M HA 0.276 4.759 4.480 0.005 0.000 0.314 439 M C 0.135 176.423 176.300 -0.020 0.000 1.153 439 M CA -0.856 54.473 55.300 0.048 0.000 0.924 439 M CB 2.502 35.140 32.600 0.063 0.000 1.710 439 M HN 0.636 nan 8.290 nan 0.000 0.451 440 C N 3.355 122.652 119.300 -0.004 0.000 2.611 440 C HA 0.069 4.532 4.460 0.005 0.000 0.416 440 C C 1.614 176.591 174.990 -0.022 0.000 1.366 440 C CA -0.073 58.940 59.018 -0.009 0.000 1.761 440 C CB -0.521 27.224 27.740 0.010 0.000 2.619 440 C HN 0.888 nan 8.230 nan 0.000 0.606 441 L N 5.326 126.528 121.223 -0.034 0.000 2.558 441 L HA 0.026 4.369 4.340 0.005 0.000 0.225 441 L C 1.737 178.590 176.870 -0.029 0.000 1.128 441 L CA 0.362 55.180 54.840 -0.038 0.000 0.868 441 L CB -0.385 41.641 42.059 -0.054 0.000 1.006 441 L HN 0.736 nan 8.230 nan 0.000 0.454 442 V N -0.730 119.172 119.914 -0.021 0.000 2.581 442 V HA -0.139 3.984 4.120 0.005 0.000 0.240 442 V C 1.975 178.052 176.094 -0.028 0.000 1.054 442 V CA 1.352 63.640 62.300 -0.020 0.000 1.076 442 V CB 0.672 32.493 31.823 -0.003 0.000 0.748 442 V HN 0.718 nan 8.190 nan 0.000 0.474 443 C N -1.739 117.546 119.300 -0.025 0.000 3.491 443 C HA 0.452 4.915 4.460 0.005 0.000 0.298 443 C C 1.463 176.441 174.990 -0.020 0.000 1.424 443 C CA 0.040 59.038 59.018 -0.033 0.000 1.772 443 C CB 0.237 27.948 27.740 -0.048 0.000 2.447 443 C HN 0.522 nan 8.230 nan 0.000 0.670 444 S N 1.087 116.781 115.700 -0.010 0.000 3.382 444 S HA -0.183 4.290 4.470 0.005 0.000 0.293 444 S C -0.151 174.452 174.600 0.005 0.000 1.262 444 S CA 1.404 59.603 58.200 -0.001 0.000 0.969 444 S CB -1.904 61.295 63.200 -0.002 0.000 1.136 444 S HN 0.928 nan 8.310 nan 0.000 0.635 445 D N 1.604 122.005 120.400 0.003 0.000 2.414 445 D HA 0.215 4.857 4.640 0.005 0.000 0.251 445 D C 0.415 176.727 176.300 0.020 0.000 1.252 445 D CA -0.187 53.818 54.000 0.009 0.000 0.999 445 D CB 0.425 41.228 40.800 0.005 0.000 1.093 445 D HN 0.150 nan 8.370 nan 0.000 0.515 446 E N -0.216 119.999 120.200 0.025 0.000 2.415 446 E HA 0.262 4.615 4.350 0.005 0.000 0.260 446 E C -0.677 175.947 176.600 0.041 0.000 1.016 446 E CA -0.113 56.308 56.400 0.035 0.000 0.924 446 E CB 0.831 30.551 29.700 0.033 0.000 0.961 446 E HN 0.399 nan 8.360 nan 0.000 0.459 447 A N 2.865 125.710 122.820 0.041 0.000 2.388 447 A HA 0.136 4.459 4.320 0.005 0.000 0.257 447 A C 0.916 178.529 177.584 0.048 0.000 1.095 447 A CA 0.076 52.131 52.037 0.031 0.000 0.791 447 A CB 0.386 19.371 19.000 -0.026 0.000 1.029 447 A HN 0.604 nan 8.150 nan 0.000 0.489 448 S N 1.015 116.771 115.700 0.092 0.000 2.650 448 S HA 0.547 5.020 4.470 0.005 0.000 0.240 448 S C 0.596 175.234 174.600 0.064 0.000 1.007 448 S CA 0.485 58.755 58.200 0.117 0.000 0.984 448 S CB -0.553 62.752 63.200 0.175 0.000 0.910 448 S HN 2.530 nan 8.310 nan 0.000 0.509 449 G N -0.111 108.624 108.800 -0.109 0.000 2.351 449 G HA2 0.125 4.088 3.960 0.005 0.000 0.353 449 G HA3 0.125 4.088 3.960 0.005 0.000 0.353 449 G C -0.935 173.613 174.900 -0.587 0.000 1.358 449 G CA -0.624 44.278 45.100 -0.329 0.000 0.995 449 G HN 0.392 nan 8.290 nan 0.000 0.611 450 C N 1.633 120.637 119.300 -0.492 0.000 2.632 450 C HA 0.658 5.121 4.460 0.005 0.000 0.415 450 C C 0.023 174.622 174.990 -0.653 0.000 1.332 450 C CA -0.077 58.688 59.018 -0.422 0.000 1.874 450 C CB -0.939 26.659 27.740 -0.236 0.000 2.596 450 C HN 0.628 nan 8.230 nan 0.000 0.590 451 H N 2.479 121.463 119.070 -0.143 0.000 2.759 451 H HA 0.225 4.782 4.556 0.002 0.000 0.354 451 H C -0.215 174.993 175.328 -0.199 0.000 1.074 451 H CA -0.479 55.402 56.048 -0.278 0.000 1.226 451 H CB 0.722 30.339 29.762 -0.242 0.000 1.648 451 H HN 0.766 nan 8.280 nan 0.000 0.529 452 Y N 1.051 121.407 120.300 0.094 0.000 3.515 452 Y HA -0.252 4.302 4.550 0.007 0.000 0.214 452 Y C 1.603 177.467 175.900 -0.059 0.000 1.166 452 Y CA 1.552 59.668 58.100 0.027 0.000 1.435 452 Y CB -1.944 36.529 38.460 0.022 0.000 1.414 452 Y HN 1.155 nan 8.280 nan 0.000 0.608 453 G N -2.574 106.233 108.800 0.012 0.000 2.175 453 G HA2 -0.084 3.879 3.960 0.005 0.000 0.244 453 G HA3 -0.084 3.879 3.960 0.005 0.000 0.244 453 G C -0.302 174.561 174.900 -0.062 0.000 0.982 453 G CA -0.220 44.865 45.100 -0.025 0.000 0.641 453 G HN 0.742 nan 8.290 nan 0.000 0.527 454 V N 0.680 120.549 119.914 -0.076 0.000 2.760 454 V HA 0.593 4.716 4.120 0.005 0.000 0.309 454 V C 0.205 176.237 176.094 -0.104 0.000 1.077 454 V CA -0.988 61.259 62.300 -0.089 0.000 0.910 454 V CB 1.906 33.675 31.823 -0.089 0.000 1.008 454 V HN 0.425 nan 8.190 nan 0.000 0.424 455 L N 5.640 126.787 121.223 -0.127 0.000 2.742 455 L HA 0.362 4.705 4.340 0.005 0.000 0.275 455 L C 0.578 177.407 176.870 -0.069 0.000 1.141 455 L CA 1.211 55.964 54.840 -0.145 0.000 0.987 455 L CB -0.316 41.621 42.059 -0.203 0.000 1.319 455 L HN 1.026 nan 8.230 nan 0.000 0.478 456 T N 1.252 115.816 114.554 0.017 0.000 2.887 456 T HA 0.645 4.998 4.350 0.005 0.000 0.292 456 T C 0.325 175.120 174.700 0.159 0.000 1.087 456 T CA -0.469 61.687 62.100 0.094 0.000 1.009 456 T CB 0.949 69.907 68.868 0.150 0.000 1.203 456 T HN 0.713 nan 8.240 nan 0.000 0.518 457 C N 0.002 119.366 119.300 0.108 0.000 2.396 457 C HA 0.865 5.328 4.460 0.005 0.000 0.359 457 C C 2.396 177.428 174.990 0.070 0.000 1.307 457 C CA 0.085 59.158 59.018 0.093 0.000 2.392 457 C CB -0.484 27.285 27.740 0.049 0.000 2.245 457 C HN 1.118 nan 8.230 nan 0.000 0.615 458 G N 0.824 109.639 108.800 0.025 0.000 2.433 458 G HA2 -0.181 3.781 3.960 0.005 0.000 0.216 458 G HA3 -0.181 3.781 3.960 0.005 0.000 0.216 458 G C 1.682 176.579 174.900 -0.004 0.000 1.186 458 G CA 1.598 46.668 45.100 -0.051 0.000 0.779 458 G HN 1.169 nan 8.290 nan 0.000 0.543 459 S N -0.282 115.439 115.700 0.034 0.000 2.400 459 S HA -0.166 4.307 4.470 0.005 0.000 0.232 459 S C 2.250 176.933 174.600 0.138 0.000 1.025 459 S CA 1.479 59.720 58.200 0.069 0.000 0.993 459 S CB -0.861 62.364 63.200 0.041 0.000 0.808 459 S HN 0.349 nan 8.310 nan 0.000 0.478 460 C N 1.935 121.312 119.300 0.129 0.000 2.464 460 C HA 0.205 4.668 4.460 0.005 0.000 0.278 460 C C 2.764 177.947 174.990 0.322 0.000 1.375 460 C CA 0.537 59.685 59.018 0.216 0.000 1.761 460 C CB -0.924 26.894 27.740 0.129 0.000 1.944 460 C HN 0.780 nan 8.230 nan 0.000 0.509 461 K N 1.061 121.583 120.400 0.204 0.000 2.001 461 K HA -0.124 4.199 4.320 0.005 0.000 0.208 461 K C 1.983 178.790 176.600 0.345 0.000 1.048 461 K CA 1.674 58.107 56.287 0.243 0.000 0.932 461 K CB -0.549 31.849 32.500 -0.170 0.000 0.715 461 K HN 0.284 nan 8.250 nan 0.000 0.437 462 V N 1.176 121.214 119.914 0.206 0.000 2.809 462 V HA -0.127 3.996 4.120 0.005 0.000 0.256 462 V C 1.881 178.092 176.094 0.195 0.000 1.080 462 V CA 1.286 63.697 62.300 0.185 0.000 1.102 462 V CB -0.638 31.251 31.823 0.110 0.000 0.705 462 V HN 0.454 nan 8.190 nan 0.000 0.475 463 F N 0.386 120.419 119.950 0.138 0.000 2.084 463 F HA -0.142 4.388 4.527 0.004 0.000 0.296 463 F C 1.914 177.820 175.800 0.177 0.000 1.111 463 F CA 2.315 60.392 58.000 0.128 0.000 1.224 463 F CB -0.696 38.377 39.000 0.121 0.000 0.991 463 F HN 0.274 nan 8.300 nan 0.000 0.471 464 F N 1.781 121.797 119.950 0.109 0.000 2.095 464 F HA -0.213 4.317 4.527 0.005 0.000 0.298 464 F C 2.462 178.168 175.800 -0.157 0.000 1.104 464 F CA 2.325 60.330 58.000 0.009 0.000 1.232 464 F CB -0.723 38.366 39.000 0.148 0.000 0.987 464 F HN 0.044 nan 8.300 nan 0.000 0.475 465 K N 0.549 120.898 120.400 -0.086 0.000 2.103 465 K HA -0.173 4.150 4.320 0.005 0.000 0.207 465 K C 2.186 178.605 176.600 -0.301 0.000 1.048 465 K CA 1.692 57.811 56.287 -0.280 0.000 0.930 465 K CB -0.371 32.124 32.500 -0.008 0.000 0.716 465 K HN 0.249 nan 8.250 nan 0.000 0.444 466 R N -0.495 119.859 120.500 -0.244 0.000 2.115 466 R HA 0.050 4.393 4.340 0.005 0.000 0.226 466 R C 2.276 178.379 176.300 -0.328 0.000 1.100 466 R CA 1.091 57.051 56.100 -0.234 0.000 0.980 466 R CB -0.298 29.898 30.300 -0.174 0.000 0.875 466 R HN 0.327 nan 8.270 nan 0.000 0.445 467 A N 0.174 122.688 122.820 -0.509 0.000 1.929 467 A HA -0.060 4.263 4.320 0.005 0.000 0.216 467 A C 2.195 179.511 177.584 -0.446 0.000 1.176 467 A CA 0.965 52.677 52.037 -0.541 0.000 0.628 467 A CB -0.230 18.274 19.000 -0.828 0.000 0.816 467 A HN 0.128 nan 8.150 nan 0.000 0.444 468 V N -0.175 119.417 119.914 -0.537 0.000 2.488 468 V HA -0.148 3.975 4.120 0.005 0.000 0.246 468 V C 2.267 178.215 176.094 -0.243 0.000 1.046 468 V CA 1.986 64.036 62.300 -0.416 0.000 1.053 468 V CB -0.406 30.985 31.823 -0.719 0.000 0.679 468 V HN 0.621 nan 8.190 nan 0.000 0.458 469 E N -0.562 119.489 120.200 -0.250 0.000 2.299 469 E HA 0.091 4.444 4.350 0.005 0.000 0.193 469 E C 1.270 177.778 176.600 -0.154 0.000 0.998 469 E CA 0.647 56.946 56.400 -0.168 0.000 0.851 469 E CB 0.169 29.783 29.700 -0.143 0.000 0.795 469 E HN 0.646 nan 8.360 nan 0.000 0.492 470 G N 0.075 108.765 108.800 -0.185 0.000 3.039 470 G HA2 0.196 4.158 3.960 0.005 0.000 0.159 470 G HA3 0.196 4.158 3.960 0.005 0.000 0.159 470 G C -0.625 174.121 174.900 -0.256 0.000 1.284 470 G CA -0.536 44.452 45.100 -0.186 0.000 0.996 470 G HN -0.112 nan 8.290 nan 0.000 0.592 471 Q N 0.554 120.180 119.800 -0.290 0.000 2.235 471 Q HA 0.303 4.646 4.340 0.005 0.000 0.250 471 Q C -0.967 174.707 176.000 -0.543 0.000 0.909 471 Q CA -0.365 55.183 55.803 -0.425 0.000 0.910 471 Q CB 1.291 29.836 28.738 -0.323 0.000 1.223 471 Q HN 0.860 nan 8.270 nan 0.000 0.432 472 H N -1.380 117.329 119.070 -0.602 0.000 2.591 472 H HA 0.273 4.832 4.556 0.005 0.000 0.241 472 H C -0.579 174.188 175.328 -0.936 0.000 1.292 472 H CA -0.389 55.023 56.048 -1.061 0.000 1.022 472 H CB -0.383 28.800 29.762 -0.965 0.000 1.875 472 H HN 0.578 nan 8.280 nan 0.000 0.570 473 N N 1.766 120.053 118.700 -0.689 0.000 3.124 473 N HA 0.043 4.786 4.740 0.005 0.000 0.284 473 N C -0.984 174.378 175.510 -0.248 0.000 1.209 473 N CA -0.377 52.461 53.050 -0.353 0.000 1.149 473 N CB 0.131 38.475 38.487 -0.237 0.000 1.434 473 N HN 0.269 nan 8.380 nan 0.000 0.529 474 Y N 0.938 121.266 120.300 0.047 0.000 2.352 474 Y HA 0.391 4.945 4.550 0.005 0.000 0.326 474 Y C 0.142 176.079 175.900 0.062 0.000 1.166 474 Y CA -0.992 57.143 58.100 0.058 0.000 1.182 474 Y CB 0.941 39.457 38.460 0.093 0.000 1.216 474 Y HN 0.141 nan 8.280 nan 0.000 0.474 475 L N 2.570 123.923 121.223 0.218 0.000 2.313 475 L HA 0.299 4.642 4.340 0.005 0.000 0.283 475 L C -0.154 176.784 176.870 0.114 0.000 1.013 475 L CA -0.825 54.096 54.840 0.135 0.000 0.816 475 L CB 1.107 43.219 42.059 0.088 0.000 1.236 475 L HN 0.816 nan 8.230 nan 0.000 0.419 476 C N 3.258 122.617 119.300 0.098 0.000 2.593 476 C HA 0.537 5.000 4.460 0.005 0.000 0.409 476 C C 1.482 176.502 174.990 0.050 0.000 1.304 476 C CA -0.218 58.842 59.018 0.069 0.000 2.007 476 C CB 0.437 28.216 27.740 0.065 0.000 2.614 476 C HN 0.950 nan 8.230 nan 0.000 0.585 477 A N 4.164 127.006 122.820 0.037 0.000 2.345 477 A HA 0.527 4.850 4.320 0.005 0.000 0.225 477 A C 0.974 178.572 177.584 0.022 0.000 1.243 477 A CA 0.667 52.721 52.037 0.028 0.000 0.875 477 A CB -0.337 18.676 19.000 0.023 0.000 0.929 477 A HN 1.203 nan 8.150 nan 0.000 0.502 478 G N -0.757 108.057 108.800 0.023 0.000 3.302 478 G HA2 0.427 4.390 3.960 0.005 0.000 0.170 478 G HA3 0.427 4.390 3.960 0.005 0.000 0.170 478 G C 0.106 175.019 174.900 0.021 0.000 1.119 478 G CA -0.585 44.526 45.100 0.018 0.000 0.826 478 G HN 0.129 nan 8.290 nan 0.000 0.646 479 R N 0.388 120.899 120.500 0.018 0.000 2.696 479 R HA 0.264 4.607 4.340 0.005 0.000 0.355 479 R C -0.109 176.205 176.300 0.023 0.000 1.138 479 R CA -0.096 56.016 56.100 0.019 0.000 1.059 479 R CB -0.296 30.013 30.300 0.015 0.000 1.380 479 R HN 0.624 nan 8.270 nan 0.000 0.578 480 N N 1.894 120.611 118.700 0.029 0.000 2.725 480 N HA -0.174 4.569 4.740 0.005 0.000 0.249 480 N C -0.775 174.750 175.510 0.026 0.000 1.103 480 N CA 1.212 54.283 53.050 0.035 0.000 0.707 480 N CB -0.496 38.015 38.487 0.039 0.000 1.043 480 N HN 0.492 nan 8.380 nan 0.000 0.553 481 D N -1.940 118.470 120.400 0.018 0.000 2.785 481 D HA 0.169 4.812 4.640 0.005 0.000 0.324 481 D C -0.143 176.160 176.300 0.005 0.000 1.523 481 D CA -0.371 53.635 54.000 0.010 0.000 0.789 481 D CB -0.793 40.011 40.800 0.008 0.000 1.171 481 D HN 0.145 nan 8.370 nan 0.000 0.447 482 C N 0.834 120.137 119.300 0.005 0.000 2.702 482 C HA 0.219 4.682 4.460 0.005 0.000 0.411 482 C C 1.145 176.128 174.990 -0.011 0.000 1.286 482 C CA -0.416 58.599 59.018 -0.004 0.000 1.979 482 C CB -0.264 27.472 27.740 -0.006 0.000 2.728 482 C HN 0.364 nan 8.230 nan 0.000 0.652 483 I N 4.417 124.978 120.570 -0.015 0.000 2.363 483 I HA 0.144 4.317 4.170 0.005 0.000 0.292 483 I C -0.022 176.076 176.117 -0.031 0.000 1.075 483 I CA 0.378 61.667 61.300 -0.019 0.000 1.333 483 I CB 0.103 38.093 38.000 -0.016 0.000 1.415 483 I HN 0.377 nan 8.210 nan 0.000 0.502 484 I N 6.737 127.285 120.570 -0.037 0.000 2.310 484 I HA 0.235 4.408 4.170 0.005 0.000 0.287 484 I C -0.046 176.042 176.117 -0.047 0.000 1.073 484 I CA -0.252 61.014 61.300 -0.056 0.000 1.216 484 I CB -0.246 37.712 38.000 -0.070 0.000 1.415 484 I HN 0.563 nan 8.210 nan 0.000 0.480 485 D N 4.869 125.242 120.400 -0.044 0.000 2.784 485 D HA 0.285 4.928 4.640 0.005 0.000 0.256 485 D C 0.829 177.105 176.300 -0.040 0.000 1.129 485 D CA -0.694 53.285 54.000 -0.035 0.000 1.102 485 D CB 1.189 41.975 40.800 -0.023 0.000 1.330 485 D HN 0.124 nan 8.370 nan 0.000 0.626 486 K N -0.857 119.526 120.400 -0.029 0.000 2.025 486 K HA -0.059 4.264 4.320 0.005 0.000 0.207 486 K C 1.958 178.539 176.600 -0.031 0.000 1.049 486 K CA 1.599 57.870 56.287 -0.028 0.000 0.933 486 K CB -0.367 32.123 32.500 -0.016 0.000 0.714 486 K HN 0.529 nan 8.250 nan 0.000 0.438 487 I N -0.830 119.725 120.570 -0.026 0.000 2.500 487 I HA -0.071 4.102 4.170 0.005 0.000 0.252 487 I C 1.767 177.864 176.117 -0.033 0.000 1.142 487 I CA 1.053 62.338 61.300 -0.025 0.000 1.451 487 I CB -0.297 37.693 38.000 -0.017 0.000 1.093 487 I HN -0.071 nan 8.210 nan 0.000 0.430 488 R N 1.368 121.845 120.500 -0.038 0.000 2.297 488 R HA 0.136 4.479 4.340 0.005 0.000 0.197 488 R C 2.110 178.368 176.300 -0.069 0.000 0.943 488 R CA 0.261 56.334 56.100 -0.045 0.000 1.038 488 R CB -0.269 30.009 30.300 -0.036 0.000 0.957 488 R HN 0.522 nan 8.270 nan 0.000 0.484 489 R N 1.034 121.482 120.500 -0.087 0.000 2.189 489 R HA -0.055 4.288 4.340 0.005 0.000 0.223 489 R C 1.140 177.333 176.300 -0.178 0.000 1.092 489 R CA 1.080 57.095 56.100 -0.142 0.000 0.989 489 R CB -0.139 30.066 30.300 -0.158 0.000 0.876 489 R HN 0.079 nan 8.270 nan 0.000 0.457 490 K N 0.587 120.914 120.400 -0.120 0.000 2.217 490 K HA -0.016 4.307 4.320 0.005 0.000 0.202 490 K C 1.386 177.933 176.600 -0.088 0.000 1.051 490 K CA 1.219 57.445 56.287 -0.101 0.000 0.952 490 K CB -0.082 32.385 32.500 -0.055 0.000 0.736 490 K HN 0.176 nan 8.250 nan 0.000 0.453 491 N N 0.396 119.051 118.700 -0.075 0.000 2.084 491 N HA -0.130 4.613 4.740 0.005 0.000 0.190 491 N C 0.389 175.865 175.510 -0.056 0.000 1.030 491 N CA 0.868 53.887 53.050 -0.051 0.000 0.849 491 N CB -0.026 38.437 38.487 -0.040 0.000 1.012 491 N HN 0.092 nan 8.380 nan 0.000 0.423 492 C N 1.024 120.275 119.300 -0.081 0.000 2.978 492 C HA 0.406 4.869 4.460 0.005 0.000 0.274 492 C C -1.643 173.273 174.990 -0.124 0.000 1.087 492 C CA -1.781 57.194 59.018 -0.071 0.000 1.453 492 C CB 0.382 28.105 27.740 -0.030 0.000 1.838 492 C HN 0.208 nan 8.230 nan 0.000 0.470 493 P HA -0.129 nan 4.420 nan 0.000 0.216 493 P C 1.569 178.778 177.300 -0.153 0.000 1.150 493 P CA 2.144 65.036 63.100 -0.346 0.000 0.843 493 P CB 0.206 31.360 31.700 -0.909 0.000 0.787 494 A N -1.126 121.684 122.820 -0.018 0.000 1.883 494 A HA -0.244 4.079 4.320 0.005 0.000 0.217 494 A C 2.384 180.091 177.584 0.204 0.000 1.186 494 A CA 1.964 54.140 52.037 0.232 0.000 0.624 494 A CB -1.673 17.456 19.000 0.216 0.000 0.822 494 A HN 0.238 nan 8.150 nan 0.000 0.444 495 C N -1.563 117.795 119.300 0.098 0.000 2.464 495 C HA 0.079 4.542 4.460 0.005 0.000 0.278 495 C C 2.754 177.778 174.990 0.057 0.000 1.375 495 C CA 0.843 59.902 59.018 0.068 0.000 1.761 495 C CB -1.255 26.500 27.740 0.024 0.000 1.944 495 C HN 0.701 nan 8.230 nan 0.000 0.509 496 R N -0.393 120.122 120.500 0.025 0.000 2.066 496 R HA -0.148 4.195 4.340 0.005 0.000 0.232 496 R C 2.271 178.701 176.300 0.216 0.000 1.131 496 R CA 1.566 57.648 56.100 -0.029 0.000 0.955 496 R CB -0.581 29.501 30.300 -0.363 0.000 0.851 496 R HN 0.552 nan 8.270 nan 0.000 0.432 497 Y N 1.679 122.146 120.300 0.278 0.000 2.207 497 Y HA -0.234 4.318 4.550 0.004 0.000 0.287 497 Y C 2.459 178.488 175.900 0.215 0.000 1.156 497 Y CA 2.071 60.398 58.100 0.380 0.000 1.182 497 Y CB -0.310 38.367 38.460 0.360 0.000 0.979 497 Y HN 0.041 nan 8.280 nan 0.000 0.521 498 R N 0.470 121.039 120.500 0.116 0.000 2.081 498 R HA -0.142 4.201 4.340 0.005 0.000 0.235 498 R C 2.183 178.453 176.300 -0.050 0.000 1.131 498 R CA 1.619 57.706 56.100 -0.021 0.000 0.960 498 R CB -0.198 30.131 30.300 0.048 0.000 0.856 498 R HN 0.208 nan 8.270 nan 0.000 0.436 499 K N 0.167 120.565 120.400 -0.002 0.000 2.147 499 K HA -0.120 4.203 4.320 0.005 0.000 0.205 499 K C 2.167 178.743 176.600 -0.039 0.000 1.049 499 K CA 1.355 57.631 56.287 -0.019 0.000 0.936 499 K CB -0.199 32.295 32.500 -0.010 0.000 0.722 499 K HN 0.320 nan 8.250 nan 0.000 0.446 500 C N 0.998 120.291 119.300 -0.011 0.000 2.413 500 C HA -0.096 4.367 4.460 0.005 0.000 0.276 500 C C 2.683 177.568 174.990 -0.175 0.000 1.236 500 C CA 0.634 59.617 59.018 -0.058 0.000 1.735 500 C CB -0.860 26.975 27.740 0.159 0.000 2.031 500 C HN 0.410 nan 8.230 nan 0.000 0.474 501 L N -0.053 121.043 121.223 -0.211 0.000 2.093 501 L HA -0.177 4.166 4.340 0.005 0.000 0.208 501 L C 2.660 179.455 176.870 -0.126 0.000 1.085 501 L CA 1.387 56.109 54.840 -0.196 0.000 0.755 501 L CB -0.707 41.192 42.059 -0.267 0.000 0.904 501 L HN 0.438 nan 8.230 nan 0.000 0.435 502 Q N -0.165 119.572 119.800 -0.104 0.000 2.172 502 Q HA -0.119 4.224 4.340 0.005 0.000 0.200 502 Q C 2.181 178.142 176.000 -0.065 0.000 0.964 502 Q CA 1.422 57.185 55.803 -0.068 0.000 0.855 502 Q CB 0.008 28.717 28.738 -0.049 0.000 0.918 502 Q HN 0.494 nan 8.270 nan 0.000 0.444 503 A N -0.785 121.987 122.820 -0.080 0.000 2.119 503 A HA 0.229 4.552 4.320 0.005 0.000 0.216 503 A C 1.427 178.957 177.584 -0.091 0.000 1.152 503 A CA 1.004 52.994 52.037 -0.078 0.000 0.708 503 A CB -0.258 18.694 19.000 -0.080 0.000 0.805 503 A HN 0.558 nan 8.150 nan 0.000 0.460 504 G N -1.741 106.993 108.800 -0.110 0.000 2.143 504 G HA2 -0.173 3.790 3.960 0.005 0.000 0.175 504 G HA3 -0.173 3.790 3.960 0.005 0.000 0.175 504 G C 0.079 174.901 174.900 -0.130 0.000 1.004 504 G CA -0.034 45.009 45.100 -0.095 0.000 0.671 504 G HN 0.333 nan 8.290 nan 0.000 0.512 505 M N 1.427 120.872 119.600 -0.258 0.000 2.239 505 M HA 0.372 4.855 4.480 0.005 0.000 0.348 505 M C 0.406 176.573 176.300 -0.222 0.000 1.239 505 M CA 0.194 55.240 55.300 -0.423 0.000 1.114 505 M CB 0.394 32.349 32.600 -1.076 0.000 1.641 505 M HN 0.533 nan 8.290 nan 0.000 0.453 506 N N 2.572 121.264 118.700 -0.012 0.000 2.405 506 N HA 0.238 4.981 4.740 0.005 0.000 0.274 506 N C -0.571 175.101 175.510 0.269 0.000 1.170 506 N CA -0.727 52.441 53.050 0.197 0.000 0.848 506 N CB 1.291 39.852 38.487 0.123 0.000 1.629 506 N HN 0.472 nan 8.380 nan 0.000 0.481 507 L N 0.524 121.893 121.223 0.245 0.000 2.005 507 L HA 0.075 4.418 4.340 0.005 0.000 0.207 507 L C 0.938 177.948 176.870 0.235 0.000 1.072 507 L CA 1.846 56.799 54.840 0.189 0.000 0.744 507 L CB -0.630 41.454 42.059 0.042 0.000 0.895 507 L HN 0.741 nan 8.230 nan 0.000 0.433 508 E N -0.686 119.604 120.200 0.149 0.000 2.148 508 E HA 0.261 4.614 4.350 0.005 0.000 0.308 508 E C 0.465 177.131 176.600 0.110 0.000 1.278 508 E CA 0.454 56.925 56.400 0.117 0.000 1.368 508 E CB -0.077 29.670 29.700 0.078 0.000 1.229 508 E HN 0.324 nan 8.360 nan 0.000 0.494 509 A N 2.290 125.193 122.820 0.138 0.000 2.508 509 A HA 0.197 4.520 4.320 0.005 0.000 0.250 509 A C 1.813 179.438 177.584 0.069 0.000 1.208 509 A CA -0.163 51.932 52.037 0.096 0.000 0.960 509 A CB 0.306 19.370 19.000 0.107 0.000 1.099 509 A HN 0.308 nan 8.150 nan 0.000 0.542 510 R N -0.013 120.537 120.500 0.082 0.000 2.074 510 R HA 0.057 4.400 4.340 0.005 0.000 0.218 510 R C 2.130 178.456 176.300 0.042 0.000 1.137 510 R CA 1.222 57.352 56.100 0.050 0.000 0.998 510 R CB -0.031 30.303 30.300 0.056 0.000 0.895 510 R HN 0.275 nan 8.270 nan 0.000 0.442 511 K N -0.217 120.215 120.400 0.052 0.000 2.525 511 K HA 0.050 4.373 4.320 0.005 0.000 0.192 511 K C 1.224 177.846 176.600 0.036 0.000 1.029 511 K CA 1.571 57.882 56.287 0.040 0.000 1.029 511 K CB -0.734 31.792 32.500 0.043 0.000 0.814 511 K HN 0.589 nan 8.250 nan 0.000 0.503 512 T N -1.644 112.934 114.554 0.041 0.000 3.040 512 T HA 0.414 4.767 4.350 0.005 0.000 0.266 512 T C 1.602 176.317 174.700 0.026 0.000 1.005 512 T CA 0.855 62.975 62.100 0.034 0.000 0.906 512 T CB 0.095 68.988 68.868 0.041 0.000 1.082 512 T HN 0.447 nan 8.240 nan 0.000 0.531 513 K N 0.938 121.352 120.400 0.023 0.000 2.675 513 K HA 0.698 5.021 4.320 0.005 0.000 0.213 513 K C 1.552 178.158 176.600 0.009 0.000 1.074 513 K CA 0.624 56.918 56.287 0.012 0.000 1.172 513 K CB -0.886 31.617 32.500 0.006 0.000 0.927 513 K HN 0.656 nan 8.250 nan 0.000 0.471 514 K N -0.053 120.354 120.400 0.013 0.000 2.431 514 K HA 0.497 4.820 4.320 0.005 0.000 0.213 514 K C 1.839 178.445 176.600 0.010 0.000 1.258 514 K CA 0.914 57.208 56.287 0.011 0.000 0.845 514 K CB -0.834 31.675 32.500 0.014 0.000 1.498 514 K HN 0.726 nan 8.250 nan 0.000 0.451 515 K N 0.000 120.407 120.400 0.012 0.000 2.780 515 K HA 0.000 4.323 4.320 0.005 0.000 0.191 515 K CA 0.000 56.293 56.287 0.010 0.000 0.838 515 K CB 0.000 32.507 32.500 0.012 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543