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 3g8x_1_A DATA FIRST_RESID 438 DATA SEQUENCE HMCLVCSDEA SGCHYGVLTC GSCKVFFKRA VEGQHNYLCA GRNDCIIDKI DATA SEQUENCE RRKNCPACRY RKCLQAGMNL EARKTK 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 -0.006 0.000 0.000 438 H CA 0.000 56.041 56.048 -0.011 0.000 0.000 438 H CB 0.000 29.757 29.762 -0.009 0.000 0.000 439 M N 0.625 120.268 119.600 0.071 0.000 2.528 439 M HA 0.373 4.864 4.480 0.018 0.000 0.321 439 M C -0.007 176.316 176.300 0.038 0.000 1.153 439 M CA -1.065 54.276 55.300 0.069 0.000 0.951 439 M CB 2.371 34.991 32.600 0.034 0.000 1.705 439 M HN 0.463 nan 8.290 nan 0.000 0.451 440 C N 2.638 121.964 119.300 0.044 0.000 2.611 440 C HA 0.064 4.535 4.460 0.018 0.000 0.416 440 C C 1.597 176.596 174.990 0.015 0.000 1.366 440 C CA -0.232 58.809 59.018 0.038 0.000 1.761 440 C CB -0.290 27.478 27.740 0.047 0.000 2.619 440 C HN 0.846 nan 8.230 nan 0.000 0.606 441 L N 5.659 126.886 121.223 0.006 0.000 2.395 441 L HA 0.026 4.377 4.340 0.018 0.000 0.218 441 L C 2.036 178.898 176.870 -0.013 0.000 1.130 441 L CA 1.317 56.151 54.840 -0.011 0.000 0.826 441 L CB -0.364 41.681 42.059 -0.023 0.000 0.941 441 L HN 0.781 nan 8.230 nan 0.000 0.451 442 V N -1.704 118.208 119.914 -0.002 0.000 2.492 442 V HA -0.135 3.996 4.120 0.018 0.000 0.241 442 V C 2.001 178.087 176.094 -0.014 0.000 1.041 442 V CA 1.347 63.643 62.300 -0.006 0.000 1.057 442 V CB 0.231 32.062 31.823 0.013 0.000 0.711 442 V HN 0.658 nan 8.190 nan 0.000 0.468 443 C N -2.257 117.037 119.300 -0.009 0.000 3.392 443 C HA 0.473 4.944 4.460 0.018 0.000 0.301 443 C C 1.655 176.638 174.990 -0.012 0.000 1.354 443 C CA 0.128 59.133 59.018 -0.022 0.000 1.732 443 C CB 0.390 28.111 27.740 -0.032 0.000 2.269 443 C HN 0.508 nan 8.230 nan 0.000 0.673 444 S N 0.746 116.445 115.700 -0.001 0.000 2.929 444 S HA -0.176 4.305 4.470 0.018 0.000 0.271 444 S C -0.219 174.391 174.600 0.016 0.000 1.295 444 S CA 1.440 59.643 58.200 0.005 0.000 1.277 444 S CB -1.695 61.503 63.200 -0.002 0.000 1.557 444 S HN 0.907 nan 8.310 nan 0.000 0.666 445 D N 2.469 122.879 120.400 0.017 0.000 2.339 445 D HA 0.284 4.935 4.640 0.018 0.000 0.245 445 D C 0.387 176.713 176.300 0.043 0.000 1.115 445 D CA -0.218 53.797 54.000 0.024 0.000 0.917 445 D CB 0.538 41.348 40.800 0.017 0.000 1.192 445 D HN 0.553 nan 8.370 nan 0.000 0.428 446 E N 0.833 121.062 120.200 0.049 0.000 2.415 446 E HA 0.307 4.668 4.350 0.018 0.000 0.263 446 E C -0.582 176.059 176.600 0.068 0.000 0.995 446 E CA -0.683 55.760 56.400 0.071 0.000 0.915 446 E CB 0.538 30.268 29.700 0.050 0.000 0.951 446 E HN 0.357 nan 8.360 nan 0.000 0.449 447 A N 3.265 126.136 122.820 0.086 0.000 2.462 447 A HA 0.101 4.432 4.320 0.018 0.000 0.243 447 A C 0.904 178.543 177.584 0.091 0.000 1.076 447 A CA 0.042 52.133 52.037 0.089 0.000 0.773 447 A CB 0.370 19.411 19.000 0.069 0.000 1.010 447 A HN 0.789 nan 8.150 nan 0.000 0.493 448 S N 1.578 117.370 115.700 0.153 0.000 2.622 448 S HA 0.508 4.989 4.470 0.018 0.000 0.236 448 S C 0.752 175.468 174.600 0.194 0.000 0.956 448 S CA 0.553 58.853 58.200 0.166 0.000 0.971 448 S CB -1.020 62.282 63.200 0.171 0.000 0.782 448 S HN 2.585 nan 8.310 nan 0.000 0.468 449 G N -0.098 108.724 108.800 0.037 0.000 2.343 449 G HA2 0.011 3.982 3.960 0.018 0.000 0.562 449 G HA3 0.011 3.982 3.960 0.018 0.000 0.562 449 G C -0.775 173.743 174.900 -0.636 0.000 1.269 449 G CA -0.530 44.440 45.100 -0.217 0.000 1.011 449 G HN 0.962 nan 8.290 nan 0.000 0.498 450 C N 1.790 120.682 119.300 -0.680 0.000 2.273 450 C HA 0.849 5.320 4.460 0.018 0.000 0.328 450 C C -0.249 174.328 174.990 -0.689 0.000 1.275 450 C CA -0.642 58.045 59.018 -0.551 0.000 1.704 450 C CB -1.057 26.530 27.740 -0.254 0.000 2.326 450 C HN 0.777 nan 8.230 nan 0.000 0.517 451 H N 4.813 123.823 119.070 -0.101 0.000 2.679 451 H HA 0.284 4.850 4.556 0.016 0.000 0.360 451 H C -0.265 174.969 175.328 -0.157 0.000 1.105 451 H CA -0.318 55.588 56.048 -0.236 0.000 1.196 451 H CB 0.713 30.339 29.762 -0.226 0.000 1.636 451 H HN 0.797 nan 8.280 nan 0.000 0.531 452 Y N 1.015 121.390 120.300 0.124 0.000 3.617 452 Y HA -0.252 4.303 4.550 0.008 0.000 0.215 452 Y C 1.597 177.478 175.900 -0.032 0.000 1.178 452 Y CA 1.549 59.687 58.100 0.063 0.000 1.517 452 Y CB -1.947 36.566 38.460 0.088 0.000 1.457 452 Y HN 1.176 nan 8.280 nan 0.000 0.615 453 G N -2.655 106.166 108.800 0.035 0.000 2.176 453 G HA2 -0.070 3.901 3.960 0.018 0.000 0.232 453 G HA3 -0.070 3.901 3.960 0.018 0.000 0.232 453 G C -0.300 174.575 174.900 -0.042 0.000 0.986 453 G CA -0.254 44.843 45.100 -0.005 0.000 0.643 453 G HN 0.721 nan 8.290 nan 0.000 0.522 454 V N 0.553 120.436 119.914 -0.052 0.000 2.888 454 V HA 0.601 4.732 4.120 0.018 0.000 0.309 454 V C 0.102 176.156 176.094 -0.067 0.000 1.114 454 V CA -1.017 61.246 62.300 -0.061 0.000 0.940 454 V CB 1.974 33.754 31.823 -0.071 0.000 1.021 454 V HN 0.336 nan 8.190 nan 0.000 0.426 455 L N 5.091 126.275 121.223 -0.066 0.000 2.597 455 L HA 0.459 4.810 4.340 0.018 0.000 0.271 455 L C 0.520 177.388 176.870 -0.003 0.000 1.157 455 L CA 1.331 56.132 54.840 -0.064 0.000 0.928 455 L CB 0.199 42.232 42.059 -0.044 0.000 1.216 455 L HN 1.046 nan 8.230 nan 0.000 0.481 456 T N 0.724 115.311 114.554 0.054 0.000 2.843 456 T HA 0.521 4.882 4.350 0.018 0.000 0.302 456 T C 0.105 174.938 174.700 0.221 0.000 1.232 456 T CA -0.667 61.522 62.100 0.148 0.000 1.009 456 T CB 0.657 69.642 68.868 0.196 0.000 1.254 456 T HN 0.702 nan 8.240 nan 0.000 0.504 457 C N 0.319 119.708 119.300 0.150 0.000 2.553 457 C HA 0.831 5.302 4.460 0.018 0.000 0.345 457 C C 2.354 177.398 174.990 0.090 0.000 1.369 457 C CA 0.196 59.287 59.018 0.123 0.000 2.447 457 C CB -0.714 27.069 27.740 0.071 0.000 2.358 457 C HN 1.179 nan 8.230 nan 0.000 0.676 458 G N 0.472 109.285 108.800 0.023 0.000 2.448 458 G HA2 -0.062 3.909 3.960 0.018 0.000 0.218 458 G HA3 -0.062 3.909 3.960 0.018 0.000 0.218 458 G C 1.573 176.478 174.900 0.008 0.000 1.135 458 G CA 1.064 46.123 45.100 -0.067 0.000 0.784 458 G HN 1.040 nan 8.290 nan 0.000 0.543 459 S N 0.109 115.837 115.700 0.047 0.000 2.356 459 S HA -0.169 4.312 4.470 0.018 0.000 0.223 459 S C 2.288 176.980 174.600 0.153 0.000 1.032 459 S CA 1.325 59.573 58.200 0.080 0.000 1.005 459 S CB -0.921 62.308 63.200 0.048 0.000 0.867 459 S HN 0.307 nan 8.310 nan 0.000 0.449 460 C N 2.265 121.653 119.300 0.147 0.000 2.435 460 C HA 0.113 4.584 4.460 0.018 0.000 0.279 460 C C 2.817 178.009 174.990 0.336 0.000 1.321 460 C CA 0.802 59.963 59.018 0.238 0.000 1.752 460 C CB -1.086 26.750 27.740 0.159 0.000 1.959 460 C HN 0.783 nan 8.230 nan 0.000 0.500 461 K N 0.940 121.480 120.400 0.233 0.000 1.991 461 K HA -0.179 4.152 4.320 0.018 0.000 0.212 461 K C 1.996 178.821 176.600 0.374 0.000 1.049 461 K CA 2.008 58.465 56.287 0.283 0.000 0.932 461 K CB -0.523 31.914 32.500 -0.106 0.000 0.717 461 K HN 0.303 nan 8.250 nan 0.000 0.441 462 V N 0.804 120.857 119.914 0.231 0.000 2.719 462 V HA -0.109 4.022 4.120 0.018 0.000 0.252 462 V C 1.895 178.104 176.094 0.192 0.000 1.065 462 V CA 1.320 63.736 62.300 0.193 0.000 1.086 462 V CB -0.555 31.339 31.823 0.119 0.000 0.700 462 V HN 0.469 nan 8.190 nan 0.000 0.467 463 F N 0.440 120.470 119.950 0.134 0.000 2.069 463 F HA -0.233 4.307 4.527 0.021 0.000 0.298 463 F C 1.953 177.855 175.800 0.170 0.000 1.113 463 F CA 2.637 60.715 58.000 0.130 0.000 1.214 463 F CB -0.521 38.554 39.000 0.125 0.000 0.978 463 F HN 0.305 nan 8.300 nan 0.000 0.474 464 F N 1.520 121.534 119.950 0.105 0.000 2.102 464 F HA -0.157 4.380 4.527 0.016 0.000 0.298 464 F C 2.409 178.113 175.800 -0.161 0.000 1.105 464 F CA 2.116 60.119 58.000 0.005 0.000 1.239 464 F CB -0.739 38.328 39.000 0.111 0.000 0.991 464 F HN -0.042 nan 8.300 nan 0.000 0.474 465 K N 0.854 121.125 120.400 -0.214 0.000 2.032 465 K HA -0.186 4.145 4.320 0.018 0.000 0.209 465 K C 2.187 178.601 176.600 -0.311 0.000 1.048 465 K CA 1.840 57.915 56.287 -0.354 0.000 0.927 465 K CB -0.445 32.005 32.500 -0.083 0.000 0.712 465 K HN 0.267 nan 8.250 nan 0.000 0.441 466 R N -0.270 120.091 120.500 -0.232 0.000 2.081 466 R HA -0.058 4.293 4.340 0.018 0.000 0.235 466 R C 2.388 178.506 176.300 -0.304 0.000 1.131 466 R CA 1.342 57.313 56.100 -0.215 0.000 0.960 466 R CB -0.556 29.649 30.300 -0.158 0.000 0.856 466 R HN 0.329 nan 8.270 nan 0.000 0.436 467 A N 0.638 123.173 122.820 -0.474 0.000 1.898 467 A HA -0.102 4.229 4.320 0.018 0.000 0.216 467 A C 2.273 179.612 177.584 -0.409 0.000 1.181 467 A CA 1.339 53.085 52.037 -0.485 0.000 0.620 467 A CB -0.575 18.011 19.000 -0.689 0.000 0.819 467 A HN 0.216 nan 8.150 nan 0.000 0.442 468 V N -0.153 119.452 119.914 -0.516 0.000 2.453 468 V HA -0.151 3.980 4.120 0.018 0.000 0.247 468 V C 1.991 177.948 176.094 -0.228 0.000 1.048 468 V CA 2.517 64.573 62.300 -0.406 0.000 1.049 468 V CB -0.380 31.027 31.823 -0.692 0.000 0.672 468 V HN 0.684 nan 8.190 nan 0.000 0.457 469 E N -0.456 119.599 120.200 -0.242 0.000 2.385 469 E HA 0.164 4.525 4.350 0.018 0.000 0.194 469 E C 1.234 177.750 176.600 -0.140 0.000 1.013 469 E CA 0.516 56.820 56.400 -0.161 0.000 0.866 469 E CB 0.257 29.872 29.700 -0.142 0.000 0.832 469 E HN 0.731 nan 8.360 nan 0.000 0.500 470 G N 0.120 108.821 108.800 -0.164 0.000 2.940 470 G HA2 0.316 4.287 3.960 0.018 0.000 0.164 470 G HA3 0.316 4.287 3.960 0.018 0.000 0.164 470 G C -0.623 174.142 174.900 -0.225 0.000 1.326 470 G CA -0.461 44.541 45.100 -0.164 0.000 1.020 470 G HN -0.034 nan 8.290 nan 0.000 0.586 471 Q N -0.078 119.559 119.800 -0.272 0.000 2.266 471 Q HA 0.416 4.767 4.340 0.018 0.000 0.261 471 Q C -0.844 174.824 176.000 -0.554 0.000 0.985 471 Q CA -0.665 54.877 55.803 -0.435 0.000 0.873 471 Q CB 1.744 30.279 28.738 -0.339 0.000 1.306 471 Q HN 0.811 nan 8.270 nan 0.000 0.447 472 H N -0.063 118.597 119.070 -0.682 0.000 2.716 472 H HA 0.232 4.798 4.556 0.017 0.000 0.230 472 H C -0.778 173.936 175.328 -1.025 0.000 1.401 472 H CA -0.538 54.776 56.048 -1.224 0.000 1.168 472 H CB 0.058 29.153 29.762 -1.111 0.000 1.935 472 H HN 0.481 nan 8.280 nan 0.000 0.538 473 N N 1.757 119.989 118.700 -0.781 0.000 3.303 473 N HA 0.024 4.775 4.740 0.018 0.000 0.304 473 N C -1.012 174.341 175.510 -0.262 0.000 1.302 473 N CA -0.174 52.636 53.050 -0.400 0.000 1.213 473 N CB -0.477 37.846 38.487 -0.274 0.000 1.481 473 N HN 0.266 nan 8.380 nan 0.000 0.546 474 Y N 0.241 120.560 120.300 0.032 0.000 2.316 474 Y HA 0.466 5.026 4.550 0.017 0.000 0.324 474 Y C 0.249 176.183 175.900 0.057 0.000 1.267 474 Y CA -1.019 57.114 58.100 0.055 0.000 1.311 474 Y CB 0.708 39.230 38.460 0.103 0.000 1.267 474 Y HN 0.097 nan 8.280 nan 0.000 0.516 475 L N 1.914 123.271 121.223 0.223 0.000 2.362 475 L HA 0.398 4.749 4.340 0.018 0.000 0.275 475 L C -0.777 176.164 176.870 0.119 0.000 0.998 475 L CA -1.164 53.759 54.840 0.138 0.000 0.820 475 L CB 1.213 43.325 42.059 0.089 0.000 1.270 475 L HN 0.852 nan 8.230 nan 0.000 0.415 476 C N 3.813 123.175 119.300 0.102 0.000 2.593 476 C HA 0.553 5.024 4.460 0.018 0.000 0.409 476 C C 1.561 176.582 174.990 0.051 0.000 1.304 476 C CA -0.009 59.053 59.018 0.072 0.000 2.007 476 C CB 0.147 27.928 27.740 0.069 0.000 2.614 476 C HN 0.939 nan 8.230 nan 0.000 0.585 477 A N 4.282 127.125 122.820 0.038 0.000 2.345 477 A HA 0.482 4.813 4.320 0.018 0.000 0.225 477 A C 1.063 178.661 177.584 0.023 0.000 1.243 477 A CA 0.704 52.758 52.037 0.029 0.000 0.875 477 A CB -0.319 18.694 19.000 0.023 0.000 0.929 477 A HN 1.146 nan 8.150 nan 0.000 0.502 478 G N -0.647 108.168 108.800 0.025 0.000 3.387 478 G HA2 0.425 4.396 3.960 0.018 0.000 0.194 478 G HA3 0.425 4.396 3.960 0.018 0.000 0.194 478 G C 0.264 175.178 174.900 0.023 0.000 1.417 478 G CA -0.480 44.632 45.100 0.020 0.000 0.777 478 G HN 0.143 nan 8.290 nan 0.000 0.721 479 R N 0.382 120.896 120.500 0.022 0.000 2.698 479 R HA 0.249 4.600 4.340 0.018 0.000 0.422 479 R C -0.227 176.090 176.300 0.028 0.000 1.073 479 R CA -0.193 55.921 56.100 0.024 0.000 1.054 479 R CB -0.160 30.151 30.300 0.018 0.000 1.373 479 R HN 0.639 nan 8.270 nan 0.000 0.593 480 N N 1.969 120.691 118.700 0.036 0.000 2.714 480 N HA -0.194 4.557 4.740 0.018 0.000 0.250 480 N C -0.827 174.703 175.510 0.035 0.000 1.117 480 N CA 1.380 54.457 53.050 0.045 0.000 0.719 480 N CB -0.495 38.022 38.487 0.050 0.000 1.081 480 N HN 0.494 nan 8.380 nan 0.000 0.557 481 D N -1.621 118.794 120.400 0.025 0.000 2.992 481 D HA 0.188 4.839 4.640 0.018 0.000 0.372 481 D C -0.392 175.914 176.300 0.010 0.000 1.374 481 D CA -0.438 53.572 54.000 0.017 0.000 0.769 481 D CB -0.740 40.068 40.800 0.013 0.000 1.215 481 D HN 0.133 nan 8.370 nan 0.000 0.473 482 C N 0.952 120.257 119.300 0.010 0.000 2.662 482 C HA 0.296 4.767 4.460 0.018 0.000 0.420 482 C C 1.198 176.183 174.990 -0.008 0.000 1.314 482 C CA -0.697 58.321 59.018 -0.000 0.000 1.963 482 C CB -0.496 27.241 27.740 -0.004 0.000 2.686 482 C HN 0.392 nan 8.230 nan 0.000 0.609 483 I N 4.620 125.183 120.570 -0.012 0.000 2.598 483 I HA 0.093 4.274 4.170 0.018 0.000 0.284 483 I C 0.233 176.334 176.117 -0.027 0.000 1.140 483 I CA 0.754 62.044 61.300 -0.017 0.000 1.420 483 I CB 0.177 38.169 38.000 -0.014 0.000 1.387 483 I HN 0.400 nan 8.210 nan 0.000 0.553 484 I N 6.433 126.984 120.570 -0.032 0.000 2.503 484 I HA 0.217 4.398 4.170 0.018 0.000 0.277 484 I C -0.302 175.788 176.117 -0.045 0.000 1.078 484 I CA -0.394 60.876 61.300 -0.050 0.000 1.184 484 I CB -0.039 37.925 38.000 -0.059 0.000 1.353 484 I HN 0.599 nan 8.210 nan 0.000 0.490 485 D N 3.945 124.320 120.400 -0.041 0.000 2.627 485 D HA 0.269 4.920 4.640 0.018 0.000 0.259 485 D C 1.082 177.360 176.300 -0.036 0.000 1.164 485 D CA -0.722 53.259 54.000 -0.031 0.000 1.087 485 D CB 1.098 41.885 40.800 -0.021 0.000 1.217 485 D HN 0.109 nan 8.370 nan 0.000 0.630 486 K N -0.949 119.436 120.400 -0.025 0.000 2.063 486 K HA -0.127 4.204 4.320 0.018 0.000 0.208 486 K C 1.610 178.191 176.600 -0.031 0.000 1.048 486 K CA 1.454 57.727 56.287 -0.023 0.000 0.928 486 K CB -0.246 32.248 32.500 -0.011 0.000 0.713 486 K HN 0.429 nan 8.250 nan 0.000 0.442 487 I N 0.422 120.974 120.570 -0.029 0.000 2.385 487 I HA -0.072 4.109 4.170 0.018 0.000 0.244 487 I C 2.156 178.248 176.117 -0.042 0.000 1.089 487 I CA 0.972 62.254 61.300 -0.030 0.000 1.410 487 I CB -0.279 37.709 38.000 -0.021 0.000 1.117 487 I HN -0.027 nan 8.210 nan 0.000 0.429 488 R N 1.164 121.639 120.500 -0.043 0.000 2.237 488 R HA -0.086 4.265 4.340 0.018 0.000 0.219 488 R C 2.258 178.511 176.300 -0.078 0.000 1.080 488 R CA 0.745 56.815 56.100 -0.050 0.000 0.995 488 R CB -0.492 29.784 30.300 -0.040 0.000 0.875 488 R HN 0.473 nan 8.270 nan 0.000 0.462 489 R N 1.198 121.641 120.500 -0.095 0.000 2.139 489 R HA -0.193 4.158 4.340 0.018 0.000 0.243 489 R C 1.821 178.000 176.300 -0.201 0.000 1.145 489 R CA 1.762 57.768 56.100 -0.157 0.000 0.976 489 R CB -0.331 29.873 30.300 -0.159 0.000 0.866 489 R HN 0.084 nan 8.270 nan 0.000 0.449 490 K N 0.796 121.113 120.400 -0.139 0.000 2.211 490 K HA -0.043 4.288 4.320 0.018 0.000 0.203 490 K C 1.532 178.069 176.600 -0.104 0.000 1.050 490 K CA 1.365 57.579 56.287 -0.122 0.000 0.945 490 K CB -0.024 32.434 32.500 -0.070 0.000 0.732 490 K HN 0.425 nan 8.250 nan 0.000 0.451 491 N N -0.718 117.931 118.700 -0.085 0.000 2.084 491 N HA -0.153 4.598 4.740 0.018 0.000 0.190 491 N C 0.188 175.657 175.510 -0.068 0.000 1.030 491 N CA 0.803 53.816 53.050 -0.060 0.000 0.849 491 N CB 0.059 38.519 38.487 -0.044 0.000 1.012 491 N HN 0.096 nan 8.380 nan 0.000 0.423 492 C N 1.303 120.546 119.300 -0.095 0.000 2.814 492 C HA 0.359 4.830 4.460 0.018 0.000 0.269 492 C C -1.797 173.115 174.990 -0.130 0.000 1.090 492 C CA -1.831 57.141 59.018 -0.077 0.000 1.492 492 C CB 0.476 28.197 27.740 -0.033 0.000 1.825 492 C HN 0.227 nan 8.230 nan 0.000 0.442 493 P HA -0.069 nan 4.420 nan 0.000 0.218 493 P C 1.524 178.788 177.300 -0.061 0.000 1.149 493 P CA 1.815 64.720 63.100 -0.325 0.000 0.817 493 P CB 0.187 31.351 31.700 -0.894 0.000 0.785 494 A N -0.780 122.076 122.820 0.061 0.000 1.858 494 A HA -0.231 4.100 4.320 0.018 0.000 0.216 494 A C 2.406 180.141 177.584 0.251 0.000 1.190 494 A CA 1.910 54.139 52.037 0.319 0.000 0.617 494 A CB -1.705 17.458 19.000 0.271 0.000 0.827 494 A HN 0.223 nan 8.150 nan 0.000 0.443 495 C N -1.444 117.933 119.300 0.128 0.000 2.435 495 C HA 0.009 4.480 4.460 0.018 0.000 0.279 495 C C 2.791 177.831 174.990 0.082 0.000 1.321 495 C CA 0.989 60.062 59.018 0.091 0.000 1.752 495 C CB -1.310 26.453 27.740 0.037 0.000 1.959 495 C HN 0.673 nan 8.230 nan 0.000 0.500 496 R N -0.451 120.076 120.500 0.046 0.000 2.073 496 R HA -0.167 4.184 4.340 0.018 0.000 0.234 496 R C 2.286 178.740 176.300 0.256 0.000 1.134 496 R CA 1.786 57.884 56.100 -0.003 0.000 0.952 496 R CB -0.615 29.470 30.300 -0.358 0.000 0.850 496 R HN 0.605 nan 8.270 nan 0.000 0.433 497 Y N 1.521 122.041 120.300 0.367 0.000 2.165 497 Y HA -0.273 4.287 4.550 0.016 0.000 0.286 497 Y C 2.484 178.530 175.900 0.242 0.000 1.155 497 Y CA 2.167 60.533 58.100 0.443 0.000 1.164 497 Y CB -0.355 38.344 38.460 0.398 0.000 0.978 497 Y HN 0.033 nan 8.280 nan 0.000 0.513 498 R N 0.612 121.209 120.500 0.161 0.000 2.083 498 R HA -0.191 4.160 4.340 0.018 0.000 0.237 498 R C 2.201 178.479 176.300 -0.037 0.000 1.137 498 R CA 2.093 58.203 56.100 0.017 0.000 0.951 498 R CB -0.241 30.110 30.300 0.086 0.000 0.851 498 R HN 0.296 nan 8.270 nan 0.000 0.434 499 K N -0.244 120.159 120.400 0.006 0.000 2.148 499 K HA -0.104 4.227 4.320 0.018 0.000 0.204 499 K C 2.192 178.764 176.600 -0.046 0.000 1.050 499 K CA 1.280 57.557 56.287 -0.016 0.000 0.942 499 K CB -0.081 32.417 32.500 -0.003 0.000 0.724 499 K HN 0.309 nan 8.250 nan 0.000 0.446 500 C N 0.971 120.254 119.300 -0.028 0.000 2.432 500 C HA -0.075 4.396 4.460 0.018 0.000 0.277 500 C C 2.554 177.410 174.990 -0.222 0.000 1.249 500 C CA 0.589 59.553 59.018 -0.090 0.000 1.725 500 C CB -0.759 27.049 27.740 0.113 0.000 2.028 500 C HN 0.421 nan 8.230 nan 0.000 0.477 501 L N 0.011 121.087 121.223 -0.245 0.000 2.093 501 L HA -0.188 4.163 4.340 0.018 0.000 0.208 501 L C 2.845 179.631 176.870 -0.141 0.000 1.085 501 L CA 1.385 56.093 54.840 -0.219 0.000 0.755 501 L CB -0.739 41.161 42.059 -0.265 0.000 0.904 501 L HN 0.468 nan 8.230 nan 0.000 0.435 502 Q N -0.339 119.393 119.800 -0.112 0.000 2.119 502 Q HA -0.131 4.220 4.340 0.018 0.000 0.201 502 Q C 2.282 178.240 176.000 -0.070 0.000 0.972 502 Q CA 1.436 57.196 55.803 -0.071 0.000 0.847 502 Q CB -0.094 28.615 28.738 -0.049 0.000 0.903 502 Q HN 0.536 nan 8.270 nan 0.000 0.433 503 A N -0.170 122.599 122.820 -0.086 0.000 2.168 503 A HA 0.140 4.471 4.320 0.018 0.000 0.215 503 A C 1.487 179.014 177.584 -0.095 0.000 1.152 503 A CA 1.183 53.171 52.037 -0.080 0.000 0.716 503 A CB -0.234 18.718 19.000 -0.080 0.000 0.794 503 A HN 0.498 nan 8.150 nan 0.000 0.465 504 G N -2.050 106.679 108.800 -0.120 0.000 2.163 504 G HA2 -0.210 3.761 3.960 0.018 0.000 0.213 504 G HA3 -0.210 3.761 3.960 0.018 0.000 0.213 504 G C 0.191 174.995 174.900 -0.160 0.000 0.991 504 G CA 0.038 45.074 45.100 -0.108 0.000 0.653 504 G HN 0.361 nan 8.290 nan 0.000 0.518 505 M N 1.373 120.785 119.600 -0.314 0.000 2.250 505 M HA 0.309 4.800 4.480 0.018 0.000 0.337 505 M C 0.585 176.655 176.300 -0.382 0.000 1.161 505 M CA 0.637 55.624 55.300 -0.521 0.000 1.088 505 M CB 0.239 32.118 32.600 -1.201 0.000 1.639 505 M HN 0.606 nan 8.290 nan 0.000 0.447 506 N N 1.975 120.629 118.700 -0.077 0.000 2.745 506 N HA 0.167 4.918 4.740 0.018 0.000 0.256 506 N C -0.667 175.026 175.510 0.306 0.000 1.268 506 N CA -0.672 52.508 53.050 0.215 0.000 0.887 506 N CB 1.093 39.656 38.487 0.127 0.000 1.575 506 N HN 0.403 nan 8.380 nan 0.000 0.496 507 L N 0.702 122.086 121.223 0.269 0.000 2.056 507 L HA 0.059 4.410 4.340 0.018 0.000 0.207 507 L C 1.536 178.549 176.870 0.238 0.000 1.078 507 L CA 1.802 56.767 54.840 0.209 0.000 0.749 507 L CB -0.750 41.344 42.059 0.058 0.000 0.901 507 L HN 0.637 nan 8.230 nan 0.000 0.433 508 E N -0.449 119.846 120.200 0.158 0.000 2.359 508 E HA 0.176 4.537 4.350 0.018 0.000 0.187 508 E C 1.724 178.391 176.600 0.112 0.000 1.081 508 E CA 0.454 56.927 56.400 0.122 0.000 0.929 508 E CB -0.208 29.542 29.700 0.082 0.000 1.086 508 E HN 0.299 nan 8.360 nan 0.000 0.462 509 A N 0.682 123.587 122.820 0.142 0.000 2.259 509 A HA -0.156 4.175 4.320 0.018 0.000 0.212 509 A C 1.962 179.590 177.584 0.074 0.000 1.178 509 A CA 0.647 52.743 52.037 0.098 0.000 0.734 509 A CB -0.140 18.922 19.000 0.104 0.000 0.774 509 A HN 0.094 nan 8.150 nan 0.000 0.481 510 R N 0.532 121.085 120.500 0.087 0.000 2.054 510 R HA -0.069 4.282 4.340 0.018 0.000 0.223 510 R C 1.719 178.046 176.300 0.044 0.000 1.176 510 R CA 1.533 57.669 56.100 0.060 0.000 0.934 510 R CB -0.531 29.812 30.300 0.072 0.000 0.828 510 R HN 0.667 nan 8.270 nan 0.000 0.441 511 K N 0.449 120.877 120.400 0.047 0.000 2.555 511 K HA 0.060 4.391 4.320 0.018 0.000 0.193 511 K C 1.454 178.073 176.600 0.032 0.000 1.032 511 K CA 0.965 57.273 56.287 0.035 0.000 1.004 511 K CB 0.062 32.582 32.500 0.035 0.000 0.804 511 K HN -0.009 nan 8.250 nan 0.000 0.496 512 T N 1.259 115.836 114.554 0.037 0.000 3.014 512 T HA -0.035 4.326 4.350 0.018 0.000 0.263 512 T C -0.291 174.423 174.700 0.023 0.000 1.078 512 T CA 0.426 62.545 62.100 0.032 0.000 1.135 512 T CB -0.124 68.768 68.868 0.039 0.000 0.895 512 T HN 0.460 nan 8.240 nan 0.000 0.480 513 K N 0.000 120.413 120.400 0.022 0.000 2.780 513 K HA 0.000 4.331 4.320 0.018 0.000 0.191 513 K CA 0.000 56.294 56.287 0.012 0.000 0.838 513 K CB 0.000 32.506 32.500 0.010 0.000 1.064 513 K HN 0.000 nan 8.250 nan 0.000 0.543