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 3g6p_1_B DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTKKKI 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 437 S HA 0.000 nan 4.470 nan 0.000 0.327 437 S C 0.000 174.530 174.600 -0.117 0.000 1.055 437 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 437 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 438 H N -0.004 119.062 119.070 -0.006 0.000 2.530 438 H HA 0.789 5.341 4.556 -0.007 0.000 0.342 438 H C 0.117 175.443 175.328 -0.002 0.000 1.312 438 H CA -0.566 55.478 56.048 -0.007 0.000 1.376 438 H CB 1.074 30.828 29.762 -0.012 0.000 1.692 438 H HN 0.430 nan 8.280 nan 0.000 0.622 439 M N 0.732 120.447 119.600 0.191 0.000 2.404 439 M HA 0.185 4.661 4.480 -0.007 0.000 0.338 439 M C -0.528 175.801 176.300 0.049 0.000 1.150 439 M CA -0.689 54.663 55.300 0.086 0.000 1.016 439 M CB 1.797 34.434 32.600 0.063 0.000 1.672 439 M HN 0.528 nan 8.290 nan 0.000 0.448 440 C N 4.203 123.528 119.300 0.041 0.000 2.523 440 C HA -0.004 4.452 4.460 -0.007 0.000 0.406 440 C C 1.818 176.811 174.990 0.005 0.000 1.449 440 C CA -0.130 58.907 59.018 0.030 0.000 1.588 440 C CB -0.785 26.976 27.740 0.035 0.000 2.514 440 C HN 0.943 nan 8.230 nan 0.000 0.606 441 L N 5.231 126.447 121.223 -0.011 0.000 2.275 441 L HA -0.072 4.264 4.340 -0.007 0.000 0.215 441 L C 2.191 179.047 176.870 -0.024 0.000 1.119 441 L CA 1.128 55.950 54.840 -0.030 0.000 0.790 441 L CB -0.358 41.672 42.059 -0.049 0.000 0.919 441 L HN 0.792 nan 8.230 nan 0.000 0.443 442 V N -0.771 119.135 119.914 -0.014 0.000 2.446 442 V HA -0.196 3.920 4.120 -0.007 0.000 0.244 442 V C 2.037 178.115 176.094 -0.027 0.000 1.039 442 V CA 1.578 63.867 62.300 -0.018 0.000 1.045 442 V CB 0.295 32.118 31.823 0.001 0.000 0.681 442 V HN 0.763 nan 8.190 nan 0.000 0.459 443 C N -2.469 116.818 119.300 -0.021 0.000 3.642 443 C HA 0.477 4.933 4.460 -0.007 0.000 0.305 443 C C 1.534 176.513 174.990 -0.017 0.000 1.492 443 C CA 0.061 59.060 59.018 -0.032 0.000 1.809 443 C CB 0.277 27.990 27.740 -0.046 0.000 2.639 443 C HN 0.477 nan 8.230 nan 0.000 0.672 444 S N 1.036 116.733 115.700 -0.006 0.000 3.127 444 S HA -0.189 4.277 4.470 -0.007 0.000 0.281 444 S C -0.002 174.604 174.600 0.010 0.000 1.293 444 S CA 1.508 59.710 58.200 0.003 0.000 1.156 444 S CB -1.703 61.496 63.200 -0.002 0.000 1.389 444 S HN 0.921 nan 8.310 nan 0.000 0.672 445 D N 1.605 122.010 120.400 0.009 0.000 2.372 445 D HA 0.177 4.814 4.640 -0.007 0.000 0.243 445 D C 0.470 176.786 176.300 0.027 0.000 1.297 445 D CA 0.002 54.010 54.000 0.014 0.000 0.958 445 D CB 0.369 41.175 40.800 0.011 0.000 1.114 445 D HN 0.048 nan 8.370 nan 0.000 0.496 446 E N -0.130 120.086 120.200 0.027 0.000 2.292 446 E HA 0.252 4.598 4.350 -0.007 0.000 0.265 446 E C -0.621 176.009 176.600 0.050 0.000 1.093 446 E CA -0.108 56.313 56.400 0.035 0.000 0.922 446 E CB 0.446 30.163 29.700 0.027 0.000 1.001 446 E HN 0.378 nan 8.360 nan 0.000 0.444 447 A N 3.060 125.919 122.820 0.064 0.000 2.445 447 A HA 0.155 4.471 4.320 -0.007 0.000 0.242 447 A C 1.157 178.794 177.584 0.087 0.000 1.075 447 A CA 0.439 52.525 52.037 0.082 0.000 0.777 447 A CB 0.400 19.449 19.000 0.083 0.000 1.013 447 A HN 0.647 nan 8.150 nan 0.000 0.493 448 S N 0.808 116.587 115.700 0.132 0.000 2.549 448 S HA 0.544 5.010 4.470 -0.007 0.000 0.225 448 S C 0.734 175.407 174.600 0.122 0.000 1.039 448 S CA 0.770 59.059 58.200 0.149 0.000 0.942 448 S CB -0.046 63.268 63.200 0.190 0.000 0.881 448 S HN 2.309 nan 8.310 nan 0.000 0.503 449 G N -0.190 108.616 108.800 0.009 0.000 2.323 449 G HA2 0.320 4.276 3.960 -0.007 0.000 0.291 449 G HA3 0.320 4.276 3.960 -0.007 0.000 0.291 449 G C -1.670 172.926 174.900 -0.507 0.000 1.278 449 G CA -0.213 44.715 45.100 -0.288 0.000 0.860 449 G HN 0.360 nan 8.290 nan 0.000 0.504 450 C N 1.866 120.848 119.300 -0.530 0.000 2.281 450 C HA 0.746 5.202 4.460 -0.007 0.000 0.336 450 C C -0.518 174.142 174.990 -0.550 0.000 1.217 450 C CA -0.567 58.220 59.018 -0.386 0.000 1.730 450 C CB -1.755 25.859 27.740 -0.211 0.000 2.338 450 C HN 0.573 nan 8.230 nan 0.000 0.521 451 H N 4.317 123.315 119.070 -0.120 0.000 2.529 451 H HA 0.230 4.784 4.556 -0.003 0.000 0.348 451 H C -0.029 175.182 175.328 -0.196 0.000 1.079 451 H CA -0.325 55.568 56.048 -0.258 0.000 1.198 451 H CB 0.644 30.264 29.762 -0.237 0.000 1.521 451 H HN 0.859 nan 8.280 nan 0.000 0.514 452 Y N 1.146 121.513 120.300 0.112 0.000 3.617 452 Y HA -0.302 4.242 4.550 -0.009 0.000 0.215 452 Y C 1.530 177.401 175.900 -0.049 0.000 1.178 452 Y CA 0.949 59.072 58.100 0.038 0.000 1.517 452 Y CB -1.586 36.885 38.460 0.018 0.000 1.457 452 Y HN 1.127 nan 8.280 nan 0.000 0.615 453 G N -1.917 106.897 108.800 0.022 0.000 2.159 453 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.227 453 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.227 453 G C -0.383 174.490 174.900 -0.046 0.000 0.986 453 G CA -0.232 44.860 45.100 -0.013 0.000 0.651 453 G HN 0.678 nan 8.290 nan 0.000 0.523 454 V N 0.588 120.470 119.914 -0.053 0.000 2.971 454 V HA 0.536 4.652 4.120 -0.007 0.000 0.309 454 V C 0.494 176.551 176.094 -0.061 0.000 1.130 454 V CA -0.968 61.295 62.300 -0.062 0.000 0.964 454 V CB 2.234 34.016 31.823 -0.068 0.000 1.029 454 V HN 0.334 nan 8.190 nan 0.000 0.427 455 L N 4.401 125.583 121.223 -0.069 0.000 2.565 455 L HA 0.436 4.772 4.340 -0.007 0.000 0.275 455 L C 0.288 177.162 176.870 0.006 0.000 1.137 455 L CA 0.673 55.479 54.840 -0.056 0.000 0.915 455 L CB 0.383 42.391 42.059 -0.085 0.000 1.232 455 L HN 1.069 nan 8.230 nan 0.000 0.473 456 T N 0.789 115.393 114.554 0.084 0.000 2.864 456 T HA 0.400 4.746 4.350 -0.007 0.000 0.299 456 T C 0.118 174.934 174.700 0.195 0.000 1.166 456 T CA -0.872 61.312 62.100 0.139 0.000 1.007 456 T CB 1.294 70.261 68.868 0.166 0.000 1.219 456 T HN 0.686 nan 8.240 nan 0.000 0.506 457 C N 0.419 119.791 119.300 0.120 0.000 2.553 457 C HA 0.822 5.278 4.460 -0.007 0.000 0.345 457 C C 2.373 177.395 174.990 0.054 0.000 1.369 457 C CA 0.243 59.316 59.018 0.092 0.000 2.447 457 C CB -0.742 27.030 27.740 0.054 0.000 2.358 457 C HN 1.164 nan 8.230 nan 0.000 0.676 458 G N 0.494 109.299 108.800 0.009 0.000 2.403 458 G HA2 -0.089 3.868 3.960 -0.007 0.000 0.216 458 G HA3 -0.089 3.868 3.960 -0.007 0.000 0.216 458 G C 1.664 176.565 174.900 0.002 0.000 1.154 458 G CA 1.199 46.260 45.100 -0.065 0.000 0.784 458 G HN 1.123 nan 8.290 nan 0.000 0.538 459 S N 0.122 115.846 115.700 0.040 0.000 2.368 459 S HA -0.188 4.278 4.470 -0.007 0.000 0.225 459 S C 2.317 177.003 174.600 0.145 0.000 1.030 459 S CA 1.489 59.734 58.200 0.075 0.000 0.999 459 S CB -0.995 62.232 63.200 0.044 0.000 0.844 459 S HN 0.322 nan 8.310 nan 0.000 0.459 460 C N 2.128 121.505 119.300 0.128 0.000 2.440 460 C HA 0.086 4.542 4.460 -0.007 0.000 0.278 460 C C 2.824 178.007 174.990 0.322 0.000 1.295 460 C CA 0.930 60.077 59.018 0.214 0.000 1.738 460 C CB -1.129 26.690 27.740 0.132 0.000 1.987 460 C HN 0.801 nan 8.230 nan 0.000 0.492 461 K N 1.578 122.101 120.400 0.206 0.000 2.009 461 K HA -0.185 4.131 4.320 -0.007 0.000 0.210 461 K C 1.958 178.784 176.600 0.376 0.000 1.049 461 K CA 2.538 58.982 56.287 0.262 0.000 0.929 461 K CB -0.294 32.102 32.500 -0.174 0.000 0.714 461 K HN 0.437 nan 8.250 nan 0.000 0.440 462 V N -0.876 119.174 119.914 0.227 0.000 2.548 462 V HA -0.124 3.992 4.120 -0.007 0.000 0.249 462 V C 2.146 178.366 176.094 0.211 0.000 1.055 462 V CA 1.488 63.909 62.300 0.201 0.000 1.065 462 V CB -1.058 30.840 31.823 0.124 0.000 0.681 462 V HN 0.385 nan 8.190 nan 0.000 0.462 463 F N 1.317 121.355 119.950 0.147 0.000 2.102 463 F HA -0.105 4.420 4.527 -0.003 0.000 0.298 463 F C 2.039 177.956 175.800 0.194 0.000 1.105 463 F CA 2.112 60.198 58.000 0.143 0.000 1.239 463 F CB -0.528 38.552 39.000 0.134 0.000 0.991 463 F HN 0.207 nan 8.300 nan 0.000 0.474 464 F N 1.557 121.612 119.950 0.175 0.000 2.102 464 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 464 F C 2.425 178.153 175.800 -0.119 0.000 1.105 464 F CA 2.165 60.205 58.000 0.067 0.000 1.239 464 F CB -0.678 38.423 39.000 0.169 0.000 0.991 464 F HN -0.013 nan 8.300 nan 0.000 0.474 465 K N 0.700 121.034 120.400 -0.111 0.000 2.032 465 K HA -0.177 4.139 4.320 -0.007 0.000 0.209 465 K C 2.217 178.649 176.600 -0.280 0.000 1.048 465 K CA 1.731 57.847 56.287 -0.285 0.000 0.927 465 K CB -0.428 32.061 32.500 -0.019 0.000 0.712 465 K HN 0.217 nan 8.250 nan 0.000 0.441 466 R N -0.412 119.963 120.500 -0.209 0.000 2.096 466 R HA -0.023 4.313 4.340 -0.007 0.000 0.235 466 R C 2.299 178.406 176.300 -0.323 0.000 1.127 466 R CA 1.347 57.318 56.100 -0.216 0.000 0.968 466 R CB -0.433 29.775 30.300 -0.153 0.000 0.861 466 R HN 0.345 nan 8.270 nan 0.000 0.440 467 A N 0.488 123.019 122.820 -0.481 0.000 1.930 467 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 467 A C 2.228 179.555 177.584 -0.429 0.000 1.175 467 A CA 1.601 53.321 52.037 -0.528 0.000 0.627 467 A CB -0.486 18.088 19.000 -0.711 0.000 0.815 467 A HN 0.270 nan 8.150 nan 0.000 0.443 468 V N -3.207 116.420 119.914 -0.478 0.000 2.871 468 V HA -0.001 4.115 4.120 -0.007 0.000 0.256 468 V C 1.641 177.584 176.094 -0.251 0.000 1.082 468 V CA 1.766 63.861 62.300 -0.341 0.000 1.105 468 V CB -0.481 31.009 31.823 -0.555 0.000 0.713 468 V HN 0.377 nan 8.190 nan 0.000 0.473 469 E N 1.437 121.479 120.200 -0.263 0.000 2.318 469 E HA 0.229 4.575 4.350 -0.007 0.000 0.193 469 E C 1.367 177.849 176.600 -0.197 0.000 0.998 469 E CA 0.936 57.221 56.400 -0.193 0.000 0.859 469 E CB 0.392 29.998 29.700 -0.157 0.000 0.812 469 E HN 0.726 nan 8.360 nan 0.000 0.492 470 G N 1.032 109.684 108.800 -0.246 0.000 2.940 470 G HA2 0.251 4.207 3.960 -0.007 0.000 0.164 470 G HA3 0.251 4.207 3.960 -0.007 0.000 0.164 470 G C -0.259 174.410 174.900 -0.386 0.000 1.326 470 G CA -0.439 44.503 45.100 -0.263 0.000 1.020 470 G HN -0.084 nan 8.290 nan 0.000 0.586 471 Q N 0.363 119.912 119.800 -0.420 0.000 2.227 471 Q HA 0.269 4.605 4.340 -0.007 0.000 0.245 471 Q C -0.651 174.910 176.000 -0.731 0.000 0.926 471 Q CA -0.558 54.893 55.803 -0.586 0.000 0.895 471 Q CB 0.918 29.412 28.738 -0.406 0.000 1.230 471 Q HN 0.890 nan 8.270 nan 0.000 0.450 472 H N -0.330 118.368 119.070 -0.621 0.000 2.591 472 H HA 0.291 4.843 4.556 -0.007 0.000 0.241 472 H C -0.649 174.236 175.328 -0.740 0.000 1.292 472 H CA -0.556 54.883 56.048 -1.015 0.000 1.022 472 H CB -0.046 29.080 29.762 -1.061 0.000 1.875 472 H HN 0.454 nan 8.280 nan 0.000 0.570 473 N N 1.749 120.152 118.700 -0.494 0.000 3.254 473 N HA 0.036 4.772 4.740 -0.007 0.000 0.308 473 N C -0.910 174.519 175.510 -0.136 0.000 1.281 473 N CA -0.037 52.883 53.050 -0.217 0.000 1.212 473 N CB -0.597 37.790 38.487 -0.166 0.000 1.478 473 N HN 0.382 nan 8.380 nan 0.000 0.548 474 Y N 0.222 120.547 120.300 0.041 0.000 2.374 474 Y HA 0.453 4.996 4.550 -0.012 0.000 0.322 474 Y C -0.015 175.921 175.900 0.060 0.000 1.275 474 Y CA -1.174 56.958 58.100 0.055 0.000 1.307 474 Y CB 1.094 39.611 38.460 0.095 0.000 1.282 474 Y HN 0.055 nan 8.280 nan 0.000 0.509 475 L N 1.713 123.079 121.223 0.237 0.000 2.409 475 L HA 0.363 4.699 4.340 -0.007 0.000 0.272 475 L C -0.935 176.001 176.870 0.110 0.000 0.980 475 L CA -0.452 54.472 54.840 0.140 0.000 0.826 475 L CB 1.612 43.728 42.059 0.095 0.000 1.268 475 L HN 0.746 nan 8.230 nan 0.000 0.407 476 C N 2.896 122.252 119.300 0.092 0.000 2.527 476 C HA 0.633 5.089 4.460 -0.007 0.000 0.396 476 C C 1.573 176.590 174.990 0.046 0.000 1.289 476 C CA 0.006 59.061 59.018 0.063 0.000 2.047 476 C CB 0.373 28.149 27.740 0.060 0.000 2.568 476 C HN 0.965 nan 8.230 nan 0.000 0.573 477 A N 4.258 127.098 122.820 0.032 0.000 2.238 477 A HA 0.428 4.744 4.320 -0.007 0.000 0.210 477 A C 1.190 178.786 177.584 0.019 0.000 1.179 477 A CA 0.860 52.912 52.037 0.025 0.000 0.827 477 A CB -0.349 18.662 19.000 0.019 0.000 0.856 477 A HN 1.111 nan 8.150 nan 0.000 0.488 478 G N -0.450 108.361 108.800 0.019 0.000 3.392 478 G HA2 0.430 4.386 3.960 -0.007 0.000 0.188 478 G HA3 0.430 4.386 3.960 -0.007 0.000 0.188 478 G C 0.264 175.174 174.900 0.018 0.000 1.485 478 G CA -0.558 44.551 45.100 0.015 0.000 0.943 478 G HN 0.222 nan 8.290 nan 0.000 0.627 479 R N 0.466 120.975 120.500 0.016 0.000 2.776 479 R HA 0.256 4.592 4.340 -0.007 0.000 0.391 479 R C -0.173 176.139 176.300 0.021 0.000 1.116 479 R CA -0.426 55.685 56.100 0.018 0.000 1.056 479 R CB 0.084 30.392 30.300 0.013 0.000 1.369 479 R HN 0.462 nan 8.270 nan 0.000 0.590 480 N N 2.123 120.839 118.700 0.027 0.000 2.693 480 N HA -0.177 4.559 4.740 -0.007 0.000 0.249 480 N C -0.631 174.893 175.510 0.023 0.000 1.119 480 N CA 1.850 54.919 53.050 0.032 0.000 0.717 480 N CB -0.596 37.914 38.487 0.038 0.000 1.071 480 N HN 0.582 nan 8.380 nan 0.000 0.555 481 D N -1.786 118.622 120.400 0.015 0.000 2.865 481 D HA 0.136 4.772 4.640 -0.007 0.000 0.347 481 D C 0.105 176.406 176.300 0.001 0.000 1.498 481 D CA -0.405 53.599 54.000 0.007 0.000 0.787 481 D CB -0.926 39.877 40.800 0.005 0.000 1.190 481 D HN 0.078 nan 8.370 nan 0.000 0.445 482 C N 0.846 120.146 119.300 0.000 0.000 2.679 482 C HA 0.230 4.687 4.460 -0.007 0.000 0.417 482 C C 1.201 176.182 174.990 -0.016 0.000 1.302 482 C CA -0.550 58.462 59.018 -0.008 0.000 1.973 482 C CB -0.403 27.330 27.740 -0.012 0.000 2.715 482 C HN 0.374 nan 8.230 nan 0.000 0.628 483 I N 4.274 124.833 120.570 -0.018 0.000 2.517 483 I HA 0.118 4.284 4.170 -0.007 0.000 0.285 483 I C 0.126 176.223 176.117 -0.034 0.000 1.106 483 I CA 0.602 61.889 61.300 -0.022 0.000 1.402 483 I CB 0.138 38.127 38.000 -0.019 0.000 1.399 483 I HN 0.386 nan 8.210 nan 0.000 0.535 484 I N 6.929 127.475 120.570 -0.039 0.000 2.337 484 I HA 0.286 4.452 4.170 -0.007 0.000 0.285 484 I C -0.241 175.846 176.117 -0.050 0.000 1.041 484 I CA -0.239 61.026 61.300 -0.058 0.000 1.199 484 I CB 0.276 38.233 38.000 -0.071 0.000 1.370 484 I HN 0.587 nan 8.210 nan 0.000 0.470 485 D N 4.966 125.337 120.400 -0.049 0.000 2.781 485 D HA 0.247 4.883 4.640 -0.007 0.000 0.295 485 D C 0.663 176.939 176.300 -0.040 0.000 1.143 485 D CA -0.715 53.263 54.000 -0.036 0.000 1.076 485 D CB 1.239 42.023 40.800 -0.025 0.000 1.444 485 D HN 0.165 nan 8.370 nan 0.000 0.567 486 K N -0.817 119.566 120.400 -0.028 0.000 2.057 486 K HA -0.070 4.246 4.320 -0.007 0.000 0.207 486 K C 1.716 178.298 176.600 -0.030 0.000 1.049 486 K CA 1.675 57.946 56.287 -0.026 0.000 0.931 486 K CB -0.301 32.191 32.500 -0.014 0.000 0.714 486 K HN 0.496 nan 8.250 nan 0.000 0.440 487 I N -0.651 119.903 120.570 -0.027 0.000 2.852 487 I HA -0.009 4.158 4.170 -0.007 0.000 0.264 487 I C 1.808 177.905 176.117 -0.034 0.000 1.179 487 I CA 0.757 62.042 61.300 -0.026 0.000 1.480 487 I CB -0.089 37.900 38.000 -0.018 0.000 1.111 487 I HN -0.077 nan 8.210 nan 0.000 0.441 488 R N 1.255 121.731 120.500 -0.040 0.000 2.312 488 R HA 0.168 4.504 4.340 -0.007 0.000 0.205 488 R C 2.191 178.447 176.300 -0.074 0.000 0.904 488 R CA 0.067 56.139 56.100 -0.048 0.000 1.052 488 R CB -0.158 30.119 30.300 -0.038 0.000 1.014 488 R HN 0.429 nan 8.270 nan 0.000 0.503 489 R N 1.605 122.050 120.500 -0.092 0.000 2.127 489 R HA -0.132 4.204 4.340 -0.007 0.000 0.238 489 R C 1.127 177.313 176.300 -0.190 0.000 1.134 489 R CA 1.404 57.413 56.100 -0.151 0.000 0.975 489 R CB -0.288 29.916 30.300 -0.161 0.000 0.865 489 R HN 0.100 nan 8.270 nan 0.000 0.447 490 K N 0.704 121.025 120.400 -0.131 0.000 2.283 490 K HA -0.032 4.284 4.320 -0.007 0.000 0.202 490 K C 1.627 178.170 176.600 -0.095 0.000 1.048 490 K CA 1.439 57.659 56.287 -0.111 0.000 0.948 490 K CB -0.221 32.243 32.500 -0.059 0.000 0.742 490 K HN 0.468 nan 8.250 nan 0.000 0.458 491 N N 0.207 118.858 118.700 -0.081 0.000 2.120 491 N HA -0.125 4.611 4.740 -0.007 0.000 0.188 491 N C 0.472 175.943 175.510 -0.066 0.000 1.024 491 N CA 0.684 53.700 53.050 -0.057 0.000 0.852 491 N CB 0.078 38.540 38.487 -0.042 0.000 1.003 491 N HN 0.054 nan 8.380 nan 0.000 0.424 492 C N 1.546 120.791 119.300 -0.093 0.000 2.814 492 C HA 0.361 4.817 4.460 -0.007 0.000 0.269 492 C C -1.748 173.160 174.990 -0.136 0.000 1.090 492 C CA -1.854 57.115 59.018 -0.082 0.000 1.492 492 C CB 0.337 28.054 27.740 -0.038 0.000 1.825 492 C HN 0.210 nan 8.230 nan 0.000 0.442 493 P HA -0.093 nan 4.420 nan 0.000 0.218 493 P C 1.541 178.771 177.300 -0.117 0.000 1.148 493 P CA 1.798 64.690 63.100 -0.346 0.000 0.822 493 P CB 0.193 31.338 31.700 -0.926 0.000 0.784 494 A N -0.976 121.843 122.820 -0.002 0.000 1.865 494 A HA -0.241 4.076 4.320 -0.007 0.000 0.217 494 A C 2.409 180.123 177.584 0.216 0.000 1.191 494 A CA 1.948 54.135 52.037 0.251 0.000 0.623 494 A CB -1.656 17.468 19.000 0.208 0.000 0.826 494 A HN 0.225 nan 8.150 nan 0.000 0.444 495 C N -1.599 117.760 119.300 0.098 0.000 2.450 495 C HA 0.063 4.519 4.460 -0.007 0.000 0.279 495 C C 2.785 177.807 174.990 0.054 0.000 1.335 495 C CA 0.859 59.916 59.018 0.066 0.000 1.749 495 C CB -1.230 26.521 27.740 0.019 0.000 1.963 495 C HN 0.682 nan 8.230 nan 0.000 0.501 496 R N -0.405 120.101 120.500 0.010 0.000 2.073 496 R HA -0.171 4.165 4.340 -0.007 0.000 0.234 496 R C 2.260 178.677 176.300 0.194 0.000 1.134 496 R CA 1.793 57.855 56.100 -0.064 0.000 0.952 496 R CB -0.570 29.453 30.300 -0.462 0.000 0.850 496 R HN 0.612 nan 8.270 nan 0.000 0.433 497 Y N 1.423 121.918 120.300 0.325 0.000 2.181 497 Y HA -0.210 4.339 4.550 -0.003 0.000 0.288 497 Y C 2.481 178.525 175.900 0.240 0.000 1.146 497 Y CA 2.006 60.383 58.100 0.460 0.000 1.164 497 Y CB -0.330 38.399 38.460 0.448 0.000 0.982 497 Y HN 0.013 nan 8.280 nan 0.000 0.515 498 R N 0.658 121.220 120.500 0.103 0.000 2.083 498 R HA -0.190 4.146 4.340 -0.007 0.000 0.237 498 R C 2.212 178.474 176.300 -0.064 0.000 1.137 498 R CA 2.065 58.145 56.100 -0.035 0.000 0.951 498 R CB -0.267 30.060 30.300 0.045 0.000 0.851 498 R HN 0.285 nan 8.270 nan 0.000 0.434 499 K N -0.145 120.247 120.400 -0.014 0.000 2.097 499 K HA -0.137 4.179 4.320 -0.007 0.000 0.206 499 K C 2.209 178.779 176.600 -0.051 0.000 1.049 499 K CA 1.520 57.789 56.287 -0.030 0.000 0.933 499 K CB -0.132 32.357 32.500 -0.019 0.000 0.717 499 K HN 0.311 nan 8.250 nan 0.000 0.442 500 C N 0.896 120.181 119.300 -0.026 0.000 2.432 500 C HA -0.096 4.360 4.460 -0.007 0.000 0.277 500 C C 2.529 177.408 174.990 -0.185 0.000 1.249 500 C CA 0.598 59.578 59.018 -0.064 0.000 1.725 500 C CB -0.793 27.044 27.740 0.162 0.000 2.028 500 C HN 0.437 nan 8.230 nan 0.000 0.477 501 L N 0.101 121.192 121.223 -0.220 0.000 2.083 501 L HA -0.220 4.117 4.340 -0.007 0.000 0.209 501 L C 2.675 179.467 176.870 -0.131 0.000 1.083 501 L CA 1.634 56.354 54.840 -0.200 0.000 0.752 501 L CB -0.693 41.202 42.059 -0.273 0.000 0.899 501 L HN 0.451 nan 8.230 nan 0.000 0.433 502 Q N -0.405 119.330 119.800 -0.109 0.000 2.245 502 Q HA -0.076 4.260 4.340 -0.007 0.000 0.201 502 Q C 2.047 178.005 176.000 -0.071 0.000 0.955 502 Q CA 1.105 56.864 55.803 -0.074 0.000 0.870 502 Q CB 0.087 28.792 28.738 -0.056 0.000 0.945 502 Q HN 0.486 nan 8.270 nan 0.000 0.461 503 A N -0.746 122.022 122.820 -0.087 0.000 2.208 503 A HA 0.286 4.602 4.320 -0.007 0.000 0.209 503 A C 1.413 178.941 177.584 -0.093 0.000 1.161 503 A CA 0.838 52.826 52.037 -0.082 0.000 0.782 503 A CB -0.246 18.704 19.000 -0.082 0.000 0.816 503 A HN 0.543 nan 8.150 nan 0.000 0.477 504 G N -1.645 107.089 108.800 -0.109 0.000 2.148 504 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.203 504 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.203 504 G C 0.146 174.962 174.900 -0.140 0.000 0.993 504 G CA 0.041 45.083 45.100 -0.097 0.000 0.661 504 G HN 0.345 nan 8.290 nan 0.000 0.518 505 M N 0.617 120.050 119.600 -0.278 0.000 2.249 505 M HA 0.369 4.845 4.480 -0.007 0.000 0.340 505 M C 0.602 176.692 176.300 -0.351 0.000 1.166 505 M CA 0.920 55.929 55.300 -0.485 0.000 1.115 505 M CB 0.311 32.233 32.600 -1.130 0.000 1.606 505 M HN 0.661 nan 8.290 nan 0.000 0.448 506 N N 1.002 119.651 118.700 -0.084 0.000 2.636 506 N HA 0.297 5.033 4.740 -0.007 0.000 0.261 506 N C -0.409 175.270 175.510 0.282 0.000 1.195 506 N CA -0.891 52.269 53.050 0.183 0.000 0.902 506 N CB 0.999 39.556 38.487 0.115 0.000 1.627 506 N HN 0.561 nan 8.380 nan 0.000 0.491 507 L N -0.286 121.102 121.223 0.275 0.000 2.093 507 L HA 0.001 4.337 4.340 -0.007 0.000 0.208 507 L C 0.993 178.021 176.870 0.263 0.000 1.085 507 L CA 1.117 56.105 54.840 0.247 0.000 0.755 507 L CB -0.222 41.895 42.059 0.097 0.000 0.904 507 L HN 0.695 nan 8.230 nan 0.000 0.435 508 E N 0.213 120.516 120.200 0.172 0.000 2.416 508 E HA 0.060 4.406 4.350 -0.007 0.000 0.189 508 E C 1.742 178.409 176.600 0.112 0.000 1.091 508 E CA 0.445 56.921 56.400 0.127 0.000 0.889 508 E CB 0.064 29.815 29.700 0.086 0.000 1.015 508 E HN 0.313 nan 8.360 nan 0.000 0.479 509 A N 1.335 124.239 122.820 0.141 0.000 1.851 509 A HA -0.240 4.076 4.320 -0.007 0.000 0.216 509 A C 2.238 179.858 177.584 0.059 0.000 1.195 509 A CA 1.749 53.840 52.037 0.091 0.000 0.622 509 A CB -0.382 18.677 19.000 0.097 0.000 0.831 509 A HN 0.217 nan 8.150 nan 0.000 0.444 510 R N -0.079 120.459 120.500 0.064 0.000 2.096 510 R HA -0.119 4.218 4.340 -0.007 0.000 0.235 510 R C 1.928 178.248 176.300 0.033 0.000 1.127 510 R CA 1.687 57.806 56.100 0.031 0.000 0.968 510 R CB -0.217 30.097 30.300 0.023 0.000 0.861 510 R HN 0.541 nan 8.270 nan 0.000 0.440 511 K N -0.833 119.596 120.400 0.049 0.000 2.288 511 K HA -0.030 4.286 4.320 -0.007 0.000 0.201 511 K C 1.840 178.459 176.600 0.032 0.000 1.048 511 K CA 1.373 57.684 56.287 0.040 0.000 0.956 511 K CB 0.082 32.612 32.500 0.049 0.000 0.746 511 K HN 0.153 nan 8.250 nan 0.000 0.461 512 T N 1.640 116.215 114.554 0.035 0.000 2.896 512 T HA -0.099 4.248 4.350 -0.007 0.000 0.263 512 T C 1.800 176.510 174.700 0.017 0.000 1.050 512 T CA 1.193 63.309 62.100 0.027 0.000 1.140 512 T CB 0.051 68.937 68.868 0.030 0.000 0.877 512 T HN 0.315 nan 8.240 nan 0.000 0.457 513 K N 1.541 121.949 120.400 0.014 0.000 2.211 513 K HA 0.000 4.316 4.320 -0.007 0.000 0.203 513 K C 2.028 178.630 176.600 0.005 0.000 1.050 513 K CA 1.310 57.599 56.287 0.005 0.000 0.945 513 K CB -0.134 32.365 32.500 -0.002 0.000 0.732 513 K HN 0.243 nan 8.250 nan 0.000 0.451 514 K N 0.892 121.298 120.400 0.009 0.000 2.522 514 K HA 0.067 4.383 4.320 -0.007 0.000 0.194 514 K C 0.922 177.528 176.600 0.009 0.000 1.026 514 K CA 1.114 57.406 56.287 0.008 0.000 1.119 514 K CB -0.393 32.114 32.500 0.012 0.000 0.856 514 K HN 0.410 nan 8.250 nan 0.000 0.513 515 K N 0.355 120.760 120.400 0.009 0.000 2.877 515 K HA 0.712 5.028 4.320 -0.007 0.000 0.176 515 K C -0.326 176.277 176.600 0.006 0.000 1.075 515 K CA 0.283 56.575 56.287 0.009 0.000 0.939 515 K CB -0.826 31.681 32.500 0.011 0.000 1.237 515 K HN 1.306 nan 8.250 nan 0.000 0.607 516 I N -1.951 118.621 120.570 0.004 0.000 2.739 516 I HA 0.881 5.047 4.170 -0.007 0.000 0.288 516 I C -0.529 175.588 176.117 0.001 0.000 1.582 516 I CA -0.426 60.875 61.300 0.002 0.000 1.035 516 I CB 0.723 38.724 38.000 0.001 0.000 1.432 516 I HN 1.002 nan 8.210 nan 0.000 0.444 517 K N 0.000 120.400 120.400 0.000 0.000 0.000 517 K HA 0.000 4.316 4.320 -0.007 0.000 0.000 517 K CA 0.000 56.287 56.287 0.000 0.000 0.000 517 K CB 0.000 32.500 32.500 -0.001 0.000 0.000 517 K HN 0.000 nan 8.250 nan 0.000 0.000