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_B DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKT 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 0.000 174.616 174.600 0.027 0.000 0.000 437 S CA 0.000 58.216 58.200 0.026 0.000 0.000 437 S CB 0.000 63.197 63.200 -0.006 0.000 0.000 438 H N 0.719 119.790 119.070 0.001 0.000 2.917 438 H HA 0.814 5.371 4.556 0.003 0.000 0.247 438 H C 0.011 175.341 175.328 0.003 0.000 1.237 438 H CA 0.281 56.329 56.048 0.000 0.000 1.711 438 H CB 0.603 30.363 29.762 -0.003 0.000 1.466 438 H HN 0.517 nan 8.280 nan 0.000 0.560 439 M N 0.864 120.600 119.600 0.227 0.000 2.342 439 M HA 0.192 4.673 4.480 0.002 0.000 0.276 439 M C -1.726 174.599 176.300 0.041 0.000 1.054 439 M CA -0.399 54.972 55.300 0.118 0.000 0.930 439 M CB 1.336 34.026 32.600 0.149 0.000 1.929 439 M HN 0.478 nan 8.290 nan 0.000 0.492 440 C N 4.938 124.261 119.300 0.038 0.000 2.611 440 C HA 0.150 4.611 4.460 0.002 0.000 0.416 440 C C 1.647 176.638 174.990 0.001 0.000 1.366 440 C CA -0.057 58.977 59.018 0.026 0.000 1.761 440 C CB -0.456 27.301 27.740 0.030 0.000 2.619 440 C HN 0.974 nan 8.230 nan 0.000 0.606 441 L N 5.025 126.243 121.223 -0.007 0.000 2.478 441 L HA -0.025 4.316 4.340 0.002 0.000 0.223 441 L C 1.895 178.756 176.870 -0.014 0.000 1.140 441 L CA 0.670 55.496 54.840 -0.023 0.000 0.842 441 L CB -0.279 41.761 42.059 -0.031 0.000 0.953 441 L HN 0.767 nan 8.230 nan 0.000 0.452 442 V N -0.923 118.990 119.914 -0.002 0.000 2.490 442 V HA -0.171 3.950 4.120 0.002 0.000 0.238 442 V C 2.142 178.229 176.094 -0.012 0.000 1.056 442 V CA 1.440 63.740 62.300 -0.001 0.000 1.075 442 V CB 0.502 32.337 31.823 0.021 0.000 0.746 442 V HN 0.692 nan 8.190 nan 0.000 0.479 443 C N -1.945 117.347 119.300 -0.014 0.000 3.065 443 C HA 0.440 4.902 4.460 0.002 0.000 0.285 443 C C 1.524 176.505 174.990 -0.014 0.000 1.257 443 C CA 0.011 59.013 59.018 -0.026 0.000 1.691 443 C CB 0.266 27.981 27.740 -0.042 0.000 2.089 443 C HN 0.531 nan 8.230 nan 0.000 0.630 444 S N 1.310 117.008 115.700 -0.003 0.000 3.482 444 S HA -0.155 4.316 4.470 0.002 0.000 0.294 444 S C -0.001 174.607 174.600 0.014 0.000 1.244 444 S CA 1.166 59.370 58.200 0.007 0.000 0.911 444 S CB -1.719 61.483 63.200 0.002 0.000 1.070 444 S HN 0.898 nan 8.310 nan 0.000 0.614 445 D N 1.310 121.717 120.400 0.012 0.000 2.289 445 D HA 0.215 4.856 4.640 0.002 0.000 0.266 445 D C 0.569 176.888 176.300 0.032 0.000 1.243 445 D CA -0.011 53.999 54.000 0.016 0.000 1.019 445 D CB 0.365 41.170 40.800 0.009 0.000 1.126 445 D HN 0.391 nan 8.370 nan 0.000 0.541 446 E N -0.352 119.868 120.200 0.033 0.000 2.152 446 E HA 0.463 4.814 4.350 0.002 0.000 0.285 446 E C -0.757 175.876 176.600 0.055 0.000 1.043 446 E CA -0.594 55.833 56.400 0.045 0.000 0.839 446 E CB 1.249 30.969 29.700 0.032 0.000 1.069 446 E HN 0.377 nan 8.360 nan 0.000 0.399 447 A N 2.486 125.349 122.820 0.071 0.000 2.425 447 A HA 0.118 4.439 4.320 0.002 0.000 0.249 447 A C 0.745 178.381 177.584 0.086 0.000 1.084 447 A CA -0.188 51.898 52.037 0.082 0.000 0.781 447 A CB 0.325 19.369 19.000 0.075 0.000 1.019 447 A HN 0.614 nan 8.150 nan 0.000 0.490 448 S N 1.309 117.086 115.700 0.128 0.000 2.624 448 S HA 0.557 5.028 4.470 0.002 0.000 0.246 448 S C 0.606 175.293 174.600 0.146 0.000 1.072 448 S CA 0.426 58.707 58.200 0.136 0.000 1.045 448 S CB -0.816 62.473 63.200 0.149 0.000 0.851 448 S HN 2.580 nan 8.310 nan 0.000 0.480 449 G N 0.193 109.013 108.800 0.034 0.000 2.331 449 G HA2 0.030 3.991 3.960 0.002 0.000 0.479 449 G HA3 0.030 3.991 3.960 0.002 0.000 0.479 449 G C -0.731 173.979 174.900 -0.316 0.000 1.262 449 G CA -0.506 44.501 45.100 -0.155 0.000 1.029 449 G HN 1.124 nan 8.290 nan 0.000 0.487 450 C N 1.720 120.751 119.300 -0.448 0.000 2.255 450 C HA 0.834 5.295 4.460 0.002 0.000 0.326 450 C C -0.113 174.512 174.990 -0.608 0.000 1.258 450 C CA -0.700 58.098 59.018 -0.367 0.000 1.676 450 C CB -1.089 26.534 27.740 -0.194 0.000 2.314 450 C HN 0.765 nan 8.230 nan 0.000 0.509 451 H N 4.726 123.737 119.070 -0.099 0.000 2.538 451 H HA 0.280 4.835 4.556 -0.001 0.000 0.353 451 H C -0.186 175.064 175.328 -0.131 0.000 1.109 451 H CA -0.203 55.708 56.048 -0.228 0.000 1.192 451 H CB 0.793 30.416 29.762 -0.232 0.000 1.555 451 H HN 0.814 nan 8.280 nan 0.000 0.518 452 Y N 1.037 121.424 120.300 0.145 0.000 3.305 452 Y HA -0.270 4.283 4.550 0.004 0.000 0.214 452 Y C 1.595 177.505 175.900 0.017 0.000 1.185 452 Y CA 1.456 59.620 58.100 0.106 0.000 1.326 452 Y CB -1.935 36.634 38.460 0.182 0.000 1.367 452 Y HN 1.158 nan 8.280 nan 0.000 0.588 453 G N -2.816 106.031 108.800 0.078 0.000 2.179 453 G HA2 -0.058 3.903 3.960 0.002 0.000 0.220 453 G HA3 -0.058 3.903 3.960 0.002 0.000 0.220 453 G C -0.315 174.579 174.900 -0.010 0.000 0.990 453 G CA -0.288 44.830 45.100 0.029 0.000 0.646 453 G HN 0.730 nan 8.290 nan 0.000 0.517 454 V N 0.684 120.589 119.914 -0.015 0.000 2.888 454 V HA 0.629 4.750 4.120 0.002 0.000 0.309 454 V C -0.036 176.046 176.094 -0.020 0.000 1.114 454 V CA -0.886 61.398 62.300 -0.026 0.000 0.940 454 V CB 1.950 33.749 31.823 -0.040 0.000 1.021 454 V HN 0.574 nan 8.190 nan 0.000 0.426 455 L N 5.185 126.392 121.223 -0.028 0.000 2.600 455 L HA 0.547 4.888 4.340 0.002 0.000 0.278 455 L C 0.371 177.261 176.870 0.032 0.000 1.139 455 L CA 1.099 55.929 54.840 -0.017 0.000 0.933 455 L CB -0.238 41.803 42.059 -0.031 0.000 1.266 455 L HN 1.014 nan 8.230 nan 0.000 0.471 456 T N 1.579 116.200 114.554 0.111 0.000 2.883 456 T HA 0.552 4.903 4.350 0.002 0.000 0.296 456 T C 0.403 175.208 174.700 0.175 0.000 1.117 456 T CA -0.448 61.732 62.100 0.133 0.000 1.006 456 T CB 0.689 69.642 68.868 0.143 0.000 1.191 456 T HN 0.821 nan 8.240 nan 0.000 0.508 457 C N 0.640 119.999 119.300 0.098 0.000 2.705 457 C HA 0.752 5.213 4.460 0.002 0.000 0.348 457 C C 2.376 177.376 174.990 0.017 0.000 1.386 457 C CA 0.262 59.321 59.018 0.067 0.000 2.361 457 C CB -0.944 26.819 27.740 0.038 0.000 2.486 457 C HN 1.156 nan 8.230 nan 0.000 0.728 458 G N 0.441 109.230 108.800 -0.018 0.000 2.421 458 G HA2 -0.086 3.875 3.960 0.002 0.000 0.217 458 G HA3 -0.086 3.875 3.960 0.002 0.000 0.217 458 G C 1.667 176.548 174.900 -0.033 0.000 1.143 458 G CA 1.144 46.189 45.100 -0.093 0.000 0.784 458 G HN 1.144 nan 8.290 nan 0.000 0.541 459 S N -0.171 115.535 115.700 0.010 0.000 2.383 459 S HA -0.147 4.324 4.470 0.002 0.000 0.227 459 S C 2.298 176.960 174.600 0.104 0.000 1.026 459 S CA 1.385 59.611 58.200 0.042 0.000 0.981 459 S CB -0.863 62.346 63.200 0.015 0.000 0.818 459 S HN 0.294 nan 8.310 nan 0.000 0.472 460 C N 2.099 121.457 119.300 0.096 0.000 2.457 460 C HA 0.133 4.594 4.460 0.002 0.000 0.278 460 C C 2.809 177.970 174.990 0.286 0.000 1.309 460 C CA 0.850 59.982 59.018 0.189 0.000 1.735 460 C CB -1.059 26.756 27.740 0.126 0.000 1.992 460 C HN 0.839 nan 8.230 nan 0.000 0.493 461 K N 0.929 121.422 120.400 0.156 0.000 2.020 461 K HA -0.195 4.126 4.320 0.002 0.000 0.212 461 K C 1.950 178.745 176.600 0.326 0.000 1.050 461 K CA 2.147 58.548 56.287 0.191 0.000 0.929 461 K CB -0.587 31.753 32.500 -0.267 0.000 0.714 461 K HN 0.277 nan 8.250 nan 0.000 0.443 462 V N 0.576 120.608 119.914 0.197 0.000 2.453 462 V HA -0.132 3.989 4.120 0.002 0.000 0.247 462 V C 1.972 178.179 176.094 0.189 0.000 1.048 462 V CA 1.624 64.032 62.300 0.180 0.000 1.049 462 V CB -0.575 31.312 31.823 0.106 0.000 0.672 462 V HN 0.499 nan 8.190 nan 0.000 0.457 463 F N 0.420 120.432 119.950 0.103 0.000 2.120 463 F HA -0.262 4.265 4.527 0.001 0.000 0.300 463 F C 1.917 177.798 175.800 0.136 0.000 1.095 463 F CA 2.519 60.571 58.000 0.087 0.000 1.249 463 F CB -0.603 38.443 39.000 0.077 0.000 0.995 463 F HN 0.308 nan 8.300 nan 0.000 0.480 464 F N 1.345 121.331 119.950 0.060 0.000 2.084 464 F HA -0.114 4.413 4.527 0.001 0.000 0.296 464 F C 2.476 178.182 175.800 -0.157 0.000 1.111 464 F CA 2.112 60.102 58.000 -0.016 0.000 1.224 464 F CB -0.869 38.237 39.000 0.176 0.000 0.991 464 F HN -0.040 nan 8.300 nan 0.000 0.471 465 K N 0.566 120.877 120.400 -0.148 0.000 2.074 465 K HA -0.202 4.119 4.320 0.002 0.000 0.209 465 K C 2.212 178.627 176.600 -0.309 0.000 1.048 465 K CA 1.812 57.916 56.287 -0.306 0.000 0.926 465 K CB -0.314 32.155 32.500 -0.050 0.000 0.713 465 K HN 0.225 nan 8.250 nan 0.000 0.444 466 R N -0.480 119.881 120.500 -0.232 0.000 2.081 466 R HA -0.029 4.312 4.340 0.002 0.000 0.235 466 R C 2.363 178.498 176.300 -0.275 0.000 1.131 466 R CA 1.279 57.260 56.100 -0.199 0.000 0.960 466 R CB -0.437 29.785 30.300 -0.130 0.000 0.856 466 R HN 0.314 nan 8.270 nan 0.000 0.436 467 A N 0.453 122.958 122.820 -0.525 0.000 1.930 467 A HA -0.076 4.245 4.320 0.002 0.000 0.217 467 A C 2.263 179.483 177.584 -0.608 0.000 1.175 467 A CA 1.151 52.811 52.037 -0.628 0.000 0.627 467 A CB -0.247 18.036 19.000 -1.196 0.000 0.815 467 A HN 0.116 nan 8.150 nan 0.000 0.443 468 V N -0.007 119.549 119.914 -0.596 0.000 2.488 468 V HA -0.163 3.959 4.120 0.002 0.000 0.246 468 V C 2.240 178.148 176.094 -0.309 0.000 1.046 468 V CA 1.951 63.992 62.300 -0.432 0.000 1.053 468 V CB -0.612 30.874 31.823 -0.562 0.000 0.679 468 V HN 0.594 nan 8.190 nan 0.000 0.458 469 E N 0.302 120.323 120.200 -0.298 0.000 2.250 469 E HA 0.016 4.367 4.350 0.002 0.000 0.192 469 E C 2.254 178.702 176.600 -0.254 0.000 0.986 469 E CA 0.844 57.109 56.400 -0.226 0.000 0.849 469 E CB -0.105 29.488 29.700 -0.178 0.000 0.797 469 E HN 0.613 nan 8.360 nan 0.000 0.482 470 G N 0.680 109.287 108.800 -0.321 0.000 2.511 470 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 470 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 470 G C 0.716 175.158 174.900 -0.762 0.000 1.133 470 G CA 0.038 44.802 45.100 -0.560 0.000 0.792 470 G HN 0.044 nan 8.290 nan 0.000 0.539 471 Q N 0.452 119.938 119.800 -0.525 0.000 2.494 471 Q HA -0.160 4.182 4.340 0.002 0.000 0.266 471 Q C -0.433 175.298 176.000 -0.448 0.000 1.053 471 Q CA 0.725 56.294 55.803 -0.389 0.000 1.029 471 Q CB -2.475 26.092 28.738 -0.285 0.000 1.423 471 Q HN 0.762 nan 8.270 nan 0.000 0.516 472 H N 0.377 119.175 119.070 -0.453 0.000 2.848 472 H HA 0.135 4.692 4.556 0.002 0.000 0.341 472 H C 0.460 175.394 175.328 -0.657 0.000 1.060 472 H CA 0.115 55.790 56.048 -0.621 0.000 1.444 472 H CB 0.279 29.448 29.762 -0.987 0.000 1.446 472 H HN 0.156 nan 8.280 nan 0.000 0.583 473 N N 3.404 121.911 118.700 -0.322 0.000 2.602 473 N HA 0.076 4.817 4.740 0.002 0.000 0.238 473 N C -0.754 174.656 175.510 -0.166 0.000 1.084 473 N CA -0.332 52.602 53.050 -0.194 0.000 0.952 473 N CB 0.332 38.772 38.487 -0.078 0.000 1.244 473 N HN 0.344 nan 8.380 nan 0.000 0.512 474 Y N 1.196 121.557 120.300 0.101 0.000 2.314 474 Y HA 0.345 4.896 4.550 0.002 0.000 0.334 474 Y C 0.195 176.145 175.900 0.084 0.000 1.266 474 Y CA -0.677 57.476 58.100 0.089 0.000 1.391 474 Y CB 0.527 39.059 38.460 0.120 0.000 1.306 474 Y HN 0.292 nan 8.280 nan 0.000 0.558 475 L N 2.341 123.715 121.223 0.252 0.000 2.409 475 L HA 0.504 4.845 4.340 0.002 0.000 0.272 475 L C -0.821 176.122 176.870 0.122 0.000 0.980 475 L CA -0.929 54.003 54.840 0.154 0.000 0.826 475 L CB 1.290 43.410 42.059 0.102 0.000 1.268 475 L HN 0.869 nan 8.230 nan 0.000 0.407 476 C N 3.695 123.055 119.300 0.099 0.000 2.652 476 C HA 0.653 5.114 4.460 0.002 0.000 0.412 476 C C 1.558 176.577 174.990 0.049 0.000 1.294 476 C CA 0.202 59.260 59.018 0.066 0.000 2.127 476 C CB 0.411 28.186 27.740 0.059 0.000 2.691 476 C HN 0.991 nan 8.230 nan 0.000 0.615 477 A N 3.541 126.381 122.820 0.034 0.000 2.430 477 A HA 0.483 4.804 4.320 0.002 0.000 0.243 477 A C 1.084 178.679 177.584 0.019 0.000 1.254 477 A CA 0.697 52.750 52.037 0.026 0.000 0.914 477 A CB -0.281 18.731 19.000 0.020 0.000 0.998 477 A HN 1.159 nan 8.150 nan 0.000 0.515 478 G N -0.269 108.542 108.800 0.019 0.000 2.727 478 G HA2 0.377 4.339 3.960 0.002 0.000 0.212 478 G HA3 0.377 4.339 3.960 0.002 0.000 0.212 478 G C 0.655 175.565 174.900 0.017 0.000 2.076 478 G CA -0.183 44.925 45.100 0.014 0.000 0.744 478 G HN 0.234 nan 8.290 nan 0.000 0.775 479 R N -0.422 120.089 120.500 0.017 0.000 2.569 479 R HA 0.307 4.648 4.340 0.002 0.000 0.422 479 R C 0.009 176.322 176.300 0.021 0.000 0.980 479 R CA -0.070 56.040 56.100 0.017 0.000 1.164 479 R CB 0.128 30.435 30.300 0.012 0.000 1.520 479 R HN 0.551 nan 8.270 nan 0.000 0.567 480 N N 1.138 119.854 118.700 0.026 0.000 2.776 480 N HA -0.214 4.527 4.740 0.002 0.000 0.249 480 N C -0.776 174.748 175.510 0.024 0.000 1.111 480 N CA 1.051 54.120 53.050 0.032 0.000 0.711 480 N CB -0.458 38.050 38.487 0.035 0.000 1.065 480 N HN 0.299 nan 8.380 nan 0.000 0.556 481 D N -0.252 120.158 120.400 0.017 0.000 3.279 481 D HA 0.191 4.832 4.640 0.002 0.000 0.336 481 D C -0.408 175.895 176.300 0.004 0.000 1.512 481 D CA -0.327 53.679 54.000 0.010 0.000 0.754 481 D CB -0.047 40.758 40.800 0.008 0.000 1.278 481 D HN 0.227 nan 8.370 nan 0.000 0.553 482 C N 0.739 120.040 119.300 0.002 0.000 2.679 482 C HA 0.308 4.769 4.460 0.002 0.000 0.417 482 C C 1.100 176.082 174.990 -0.014 0.000 1.302 482 C CA -0.519 58.494 59.018 -0.008 0.000 1.973 482 C CB -0.427 27.305 27.740 -0.014 0.000 2.715 482 C HN 0.401 nan 8.230 nan 0.000 0.628 483 I N 4.077 124.637 120.570 -0.018 0.000 2.587 483 I HA 0.072 4.243 4.170 0.002 0.000 0.284 483 I C 0.174 176.270 176.117 -0.034 0.000 1.134 483 I CA 0.805 62.092 61.300 -0.022 0.000 1.410 483 I CB 0.135 38.123 38.000 -0.020 0.000 1.392 483 I HN 0.377 nan 8.210 nan 0.000 0.545 484 I N 6.924 127.472 120.570 -0.036 0.000 2.412 484 I HA 0.248 4.420 4.170 0.002 0.000 0.279 484 I C -0.267 175.822 176.117 -0.047 0.000 1.063 484 I CA -0.438 60.830 61.300 -0.055 0.000 1.193 484 I CB -0.061 37.903 38.000 -0.060 0.000 1.370 484 I HN 0.547 nan 8.210 nan 0.000 0.479 485 D N 4.294 124.666 120.400 -0.047 0.000 2.689 485 D HA 0.271 4.912 4.640 0.002 0.000 0.255 485 D C 0.932 177.206 176.300 -0.044 0.000 1.113 485 D CA -0.797 53.181 54.000 -0.037 0.000 1.115 485 D CB 1.123 41.908 40.800 -0.025 0.000 1.334 485 D HN 0.154 nan 8.370 nan 0.000 0.621 486 K N -0.643 119.738 120.400 -0.032 0.000 2.152 486 K HA -0.099 4.222 4.320 0.002 0.000 0.206 486 K C 1.615 178.192 176.600 -0.038 0.000 1.048 486 K CA 1.427 57.695 56.287 -0.032 0.000 0.933 486 K CB -0.296 32.194 32.500 -0.018 0.000 0.721 486 K HN 0.518 nan 8.250 nan 0.000 0.447 487 I N -0.199 120.351 120.570 -0.034 0.000 2.480 487 I HA -0.093 4.078 4.170 0.002 0.000 0.251 487 I C 2.057 178.148 176.117 -0.045 0.000 1.124 487 I CA 0.827 62.106 61.300 -0.034 0.000 1.444 487 I CB 0.025 38.010 38.000 -0.026 0.000 1.098 487 I HN -0.008 nan 8.210 nan 0.000 0.428 488 R N 0.668 121.138 120.500 -0.051 0.000 2.334 488 R HA 0.132 4.473 4.340 0.002 0.000 0.212 488 R C 2.160 178.407 176.300 -0.088 0.000 0.897 488 R CA -0.076 55.989 56.100 -0.059 0.000 1.056 488 R CB 0.009 30.281 30.300 -0.047 0.000 1.046 488 R HN 0.338 nan 8.270 nan 0.000 0.513 489 R N 2.018 122.453 120.500 -0.108 0.000 2.159 489 R HA -0.170 4.171 4.340 0.002 0.000 0.237 489 R C 1.375 177.538 176.300 -0.228 0.000 1.131 489 R CA 1.748 57.746 56.100 -0.171 0.000 0.982 489 R CB -0.341 29.850 30.300 -0.181 0.000 0.868 489 R HN 0.202 nan 8.270 nan 0.000 0.453 490 K N -0.055 120.244 120.400 -0.169 0.000 2.366 490 K HA 0.058 4.379 4.320 0.002 0.000 0.198 490 K C 1.024 177.542 176.600 -0.136 0.000 1.044 490 K CA 0.971 57.158 56.287 -0.167 0.000 0.973 490 K CB 0.006 32.443 32.500 -0.105 0.000 0.767 490 K HN 0.056 nan 8.250 nan 0.000 0.475 491 N N 0.701 119.336 118.700 -0.109 0.000 2.120 491 N HA -0.108 4.633 4.740 0.002 0.000 0.188 491 N C 0.015 175.475 175.510 -0.085 0.000 1.024 491 N CA 0.862 53.866 53.050 -0.078 0.000 0.852 491 N CB -0.053 38.399 38.487 -0.057 0.000 1.003 491 N HN 0.276 nan 8.380 nan 0.000 0.424 492 C N 1.495 120.728 119.300 -0.112 0.000 2.978 492 C HA 0.409 4.870 4.460 0.002 0.000 0.274 492 C C -1.710 173.191 174.990 -0.149 0.000 1.087 492 C CA -1.737 57.225 59.018 -0.093 0.000 1.453 492 C CB 0.455 28.167 27.740 -0.047 0.000 1.838 492 C HN 0.226 nan 8.230 nan 0.000 0.470 493 P HA -0.036 nan 4.420 nan 0.000 0.221 493 P C 1.528 178.707 177.300 -0.201 0.000 1.150 493 P CA 1.749 64.643 63.100 -0.344 0.000 0.800 493 P CB 0.137 31.374 31.700 -0.771 0.000 0.787 494 A N -0.307 122.470 122.820 -0.071 0.000 1.873 494 A HA -0.250 4.071 4.320 0.002 0.000 0.218 494 A C 2.456 180.164 177.584 0.206 0.000 1.193 494 A CA 2.136 54.312 52.037 0.233 0.000 0.629 494 A CB -1.735 17.394 19.000 0.215 0.000 0.826 494 A HN 0.242 nan 8.150 nan 0.000 0.447 495 C N -1.685 117.672 119.300 0.095 0.000 2.450 495 C HA 0.053 4.514 4.460 0.002 0.000 0.279 495 C C 2.792 177.827 174.990 0.075 0.000 1.335 495 C CA 0.905 59.966 59.018 0.072 0.000 1.749 495 C CB -1.276 26.479 27.740 0.024 0.000 1.963 495 C HN 0.695 nan 8.230 nan 0.000 0.501 496 R N -0.418 120.105 120.500 0.039 0.000 2.073 496 R HA -0.163 4.178 4.340 0.002 0.000 0.234 496 R C 2.321 178.815 176.300 0.324 0.000 1.134 496 R CA 1.740 57.848 56.100 0.014 0.000 0.952 496 R CB -0.605 29.468 30.300 -0.379 0.000 0.850 496 R HN 0.556 nan 8.270 nan 0.000 0.433 497 Y N 1.633 122.167 120.300 0.390 0.000 2.128 497 Y HA -0.248 4.302 4.550 0.001 0.000 0.284 497 Y C 2.449 178.530 175.900 0.303 0.000 1.154 497 Y CA 2.027 60.417 58.100 0.484 0.000 1.149 497 Y CB -0.557 38.171 38.460 0.445 0.000 0.976 497 Y HN 0.037 nan 8.280 nan 0.000 0.505 498 R N 0.604 121.218 120.500 0.191 0.000 2.096 498 R HA -0.207 4.134 4.340 0.002 0.000 0.240 498 R C 2.254 178.566 176.300 0.021 0.000 1.139 498 R CA 2.144 58.258 56.100 0.023 0.000 0.952 498 R CB -0.216 30.120 30.300 0.059 0.000 0.854 498 R HN 0.322 nan 8.270 nan 0.000 0.436 499 K N -0.074 120.365 120.400 0.064 0.000 2.026 499 K HA -0.153 4.168 4.320 0.002 0.000 0.208 499 K C 2.300 178.915 176.600 0.024 0.000 1.048 499 K CA 1.661 57.969 56.287 0.034 0.000 0.929 499 K CB -0.268 32.250 32.500 0.031 0.000 0.713 499 K HN 0.296 nan 8.250 nan 0.000 0.439 500 C N 0.924 120.275 119.300 0.085 0.000 2.376 500 C HA -0.164 4.297 4.460 0.002 0.000 0.275 500 C C 2.552 177.478 174.990 -0.106 0.000 1.200 500 C CA 0.561 59.585 59.018 0.010 0.000 1.756 500 C CB -0.820 27.056 27.740 0.227 0.000 2.050 500 C HN 0.386 nan 8.230 nan 0.000 0.460 501 L N 0.384 121.574 121.223 -0.056 0.000 2.046 501 L HA -0.150 4.191 4.340 0.002 0.000 0.208 501 L C 2.579 179.411 176.870 -0.063 0.000 1.077 501 L CA 1.740 56.535 54.840 -0.075 0.000 0.747 501 L CB -1.132 40.839 42.059 -0.147 0.000 0.896 501 L HN 0.468 nan 8.230 nan 0.000 0.432 502 Q N -1.495 118.275 119.800 -0.049 0.000 2.297 502 Q HA 0.001 4.342 4.340 0.002 0.000 0.204 502 Q C 2.029 178.006 176.000 -0.037 0.000 0.962 502 Q CA 0.989 56.771 55.803 -0.035 0.000 0.879 502 Q CB -0.153 28.571 28.738 -0.023 0.000 0.947 502 Q HN 0.517 nan 8.270 nan 0.000 0.462 503 A N 0.349 123.140 122.820 -0.049 0.000 2.206 503 A HA 0.242 4.563 4.320 0.002 0.000 0.211 503 A C 1.424 178.972 177.584 -0.061 0.000 1.158 503 A CA 0.827 52.833 52.037 -0.051 0.000 0.761 503 A CB -0.272 18.696 19.000 -0.054 0.000 0.801 503 A HN 0.429 nan 8.150 nan 0.000 0.473 504 G N -1.187 107.571 108.800 -0.071 0.000 2.142 504 G HA2 -0.212 3.749 3.960 0.002 0.000 0.225 504 G HA3 -0.212 3.749 3.960 0.002 0.000 0.225 504 G C 0.075 174.924 174.900 -0.085 0.000 1.015 504 G CA 0.155 45.221 45.100 -0.056 0.000 0.716 504 G HN 0.370 nan 8.290 nan 0.000 0.508 505 M N -0.054 119.420 119.600 -0.211 0.000 2.243 505 M HA 0.405 4.886 4.480 0.002 0.000 0.341 505 M C 0.489 176.701 176.300 -0.147 0.000 1.130 505 M CA 0.218 55.293 55.300 -0.375 0.000 1.162 505 M CB 0.962 32.910 32.600 -1.087 0.000 1.497 505 M HN 0.366 nan 8.290 nan 0.000 0.456 506 N N 1.287 120.052 118.700 0.108 0.000 2.516 506 N HA 0.219 4.960 4.740 0.002 0.000 0.268 506 N C -0.447 175.247 175.510 0.306 0.000 1.096 506 N CA -0.552 52.663 53.050 0.276 0.000 0.954 506 N CB 0.993 39.570 38.487 0.149 0.000 1.676 506 N HN 0.466 nan 8.380 nan 0.000 0.490 507 L N 1.679 123.025 121.223 0.204 0.000 2.072 507 L HA 0.098 4.439 4.340 0.002 0.000 0.205 507 L C 0.394 177.375 176.870 0.185 0.000 1.079 507 L CA 1.535 56.435 54.840 0.100 0.000 0.752 507 L CB -1.149 40.866 42.059 -0.074 0.000 0.906 507 L HN 0.693 nan 8.230 nan 0.000 0.436 508 E N 0.061 120.336 120.200 0.125 0.000 2.392 508 E HA 0.229 4.580 4.350 0.002 0.000 0.307 508 E C 1.180 177.845 176.600 0.109 0.000 1.505 508 E CA 0.269 56.732 56.400 0.105 0.000 1.716 508 E CB 0.124 29.864 29.700 0.066 0.000 1.450 508 E HN 0.248 nan 8.360 nan 0.000 0.484 509 A N 0.993 123.902 122.820 0.148 0.000 1.924 509 A HA -0.020 4.301 4.320 0.002 0.000 0.211 509 A C 2.067 179.701 177.584 0.084 0.000 1.198 509 A CA 0.564 52.671 52.037 0.116 0.000 0.657 509 A CB -0.018 19.070 19.000 0.146 0.000 0.852 509 A HN 0.324 nan 8.150 nan 0.000 0.454 510 R N 0.209 120.766 120.500 0.095 0.000 2.075 510 R HA -0.131 4.210 4.340 0.002 0.000 0.232 510 R C 2.275 178.605 176.300 0.049 0.000 1.126 510 R CA 2.075 58.211 56.100 0.060 0.000 0.963 510 R CB -0.488 29.849 30.300 0.063 0.000 0.858 510 R HN 0.336 nan 8.270 nan 0.000 0.435 511 K N 0.303 120.738 120.400 0.058 0.000 2.127 511 K HA -0.136 4.185 4.320 0.002 0.000 0.208 511 K C 1.396 178.016 176.600 0.034 0.000 1.047 511 K CA 2.101 58.414 56.287 0.044 0.000 0.927 511 K CB -2.007 30.521 32.500 0.047 0.000 0.716 511 K HN 0.782 nan 8.250 nan 0.000 0.450 512 T N 0.000 114.576 114.554 0.037 0.000 3.816 512 T HA 0.000 4.351 4.350 0.002 0.000 0.228 512 T CA 0.000 62.117 62.100 0.028 0.000 1.349 512 T CB 0.000 68.886 68.868 0.029 0.000 0.612 512 T HN 0.000 nan 8.240 nan 0.000 0.658