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 3g6r_1_A DATA FIRST_RESID 437 DATA SEQUENCE SHMCLVCSDE ASGCHYGVLT CGSCKVFFKR AVEGQHNYLC AGRNDCIIDK DATA SEQUENCE IRRKNCPACR YRKCLQAGMN LEARKTKKK 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 0.000 174.721 174.600 0.202 0.000 1.055 437 S CA 0.000 58.288 58.200 0.147 0.000 1.107 437 S CB 0.000 63.243 63.200 0.072 0.000 0.593 438 H N -0.091 118.970 119.070 -0.015 0.000 3.440 438 H HA 0.509 5.063 4.556 -0.004 0.000 0.259 438 H C 0.349 175.672 175.328 -0.008 0.000 1.120 438 H CA 0.414 56.455 56.048 -0.012 0.000 1.191 438 H CB -0.551 29.206 29.762 -0.009 0.000 1.537 438 H HN 0.661 nan 8.280 nan 0.000 0.547 439 M N 0.382 119.789 119.600 -0.322 0.000 2.535 439 M HA 0.485 4.962 4.480 -0.004 0.000 0.314 439 M C -0.791 175.424 176.300 -0.142 0.000 1.153 439 M CA -0.991 54.134 55.300 -0.292 0.000 0.924 439 M CB 2.835 35.153 32.600 -0.470 0.000 1.710 439 M HN 0.035 nan 8.290 nan 0.000 0.451 440 C N 3.702 122.946 119.300 -0.094 0.000 2.642 440 C HA 0.155 4.612 4.460 -0.004 0.000 0.420 440 C C 1.580 176.535 174.990 -0.060 0.000 1.349 440 C CA -0.423 58.564 59.018 -0.052 0.000 1.821 440 C CB -0.096 27.624 27.740 -0.033 0.000 2.637 440 C HN 0.959 nan 8.230 nan 0.000 0.605 441 L N 5.608 126.803 121.223 -0.047 0.000 2.418 441 L HA 0.050 4.387 4.340 -0.004 0.000 0.218 441 L C 2.052 178.893 176.870 -0.049 0.000 1.125 441 L CA 1.341 56.151 54.840 -0.049 0.000 0.835 441 L CB -0.767 41.265 42.059 -0.046 0.000 0.953 441 L HN 0.780 nan 8.230 nan 0.000 0.454 442 V N -0.995 118.891 119.914 -0.046 0.000 2.426 442 V HA -0.148 3.969 4.120 -0.004 0.000 0.242 442 V C 2.057 178.114 176.094 -0.061 0.000 1.036 442 V CA 1.442 63.711 62.300 -0.051 0.000 1.044 442 V CB 0.143 31.942 31.823 -0.040 0.000 0.688 442 V HN 0.671 nan 8.190 nan 0.000 0.462 443 C N -1.905 117.359 119.300 -0.060 0.000 3.491 443 C HA 0.471 4.929 4.460 -0.004 0.000 0.298 443 C C 1.505 176.459 174.990 -0.060 0.000 1.424 443 C CA -0.045 58.933 59.018 -0.066 0.000 1.772 443 C CB 0.110 27.806 27.740 -0.073 0.000 2.447 443 C HN 0.511 nan 8.230 nan 0.000 0.670 444 S N 0.895 116.556 115.700 -0.064 0.000 3.261 444 S HA -0.195 4.273 4.470 -0.004 0.000 0.287 444 S C -0.017 174.536 174.600 -0.078 0.000 1.281 444 S CA 1.476 59.629 58.200 -0.078 0.000 1.053 444 S CB -1.808 61.352 63.200 -0.068 0.000 1.251 444 S HN 0.914 nan 8.310 nan 0.000 0.659 445 D N 1.487 121.851 120.400 -0.061 0.000 2.372 445 D HA 0.330 4.967 4.640 -0.004 0.000 0.243 445 D C 0.446 176.710 176.300 -0.060 0.000 1.297 445 D CA -0.098 53.873 54.000 -0.049 0.000 0.958 445 D CB 0.397 41.178 40.800 -0.031 0.000 1.114 445 D HN 0.248 nan 8.370 nan 0.000 0.496 446 E N -0.347 119.831 120.200 -0.037 0.000 2.351 446 E HA 0.367 4.714 4.350 -0.004 0.000 0.266 446 E C -0.873 175.722 176.600 -0.009 0.000 1.031 446 E CA -0.328 56.056 56.400 -0.026 0.000 0.911 446 E CB 0.408 30.113 29.700 0.009 0.000 0.986 446 E HN 0.371 nan 8.360 nan 0.000 0.446 447 A N 3.550 126.361 122.820 -0.014 0.000 2.425 447 A HA 0.272 4.590 4.320 -0.004 0.000 0.242 447 A C 0.835 178.447 177.584 0.046 0.000 1.077 447 A CA 0.439 52.487 52.037 0.018 0.000 0.781 447 A CB 0.301 19.300 19.000 -0.002 0.000 1.020 447 A HN 0.821 nan 8.150 nan 0.000 0.494 448 S N 0.164 115.922 115.700 0.096 0.000 2.603 448 S HA 0.550 5.017 4.470 -0.004 0.000 0.232 448 S C 0.566 175.220 174.600 0.091 0.000 1.016 448 S CA 0.556 58.825 58.200 0.115 0.000 0.976 448 S CB -0.284 63.004 63.200 0.147 0.000 0.921 448 S HN 2.368 nan 8.310 nan 0.000 0.516 449 G N -0.115 108.651 108.800 -0.057 0.000 2.324 449 G HA2 0.294 4.251 3.960 -0.004 0.000 0.293 449 G HA3 0.294 4.251 3.960 -0.004 0.000 0.293 449 G C -1.448 173.140 174.900 -0.519 0.000 1.297 449 G CA -0.287 44.601 45.100 -0.353 0.000 0.853 449 G HN 0.487 nan 8.290 nan 0.000 0.535 450 C N 2.005 121.019 119.300 -0.477 0.000 2.289 450 C HA 0.665 5.122 4.460 -0.004 0.000 0.340 450 C C -0.243 174.475 174.990 -0.453 0.000 1.152 450 C CA -0.700 58.114 59.018 -0.341 0.000 1.650 450 C CB -2.135 25.494 27.740 -0.184 0.000 2.203 450 C HN 0.579 nan 8.230 nan 0.000 0.511 451 H N 4.823 123.807 119.070 -0.142 0.000 2.481 451 H HA 0.224 4.780 4.556 -0.001 0.000 0.333 451 H C 0.134 175.313 175.328 -0.248 0.000 1.066 451 H CA -0.175 55.687 56.048 -0.310 0.000 1.209 451 H CB 0.467 30.004 29.762 -0.376 0.000 1.445 451 H HN 0.885 nan 8.280 nan 0.000 0.488 452 Y N 1.193 121.565 120.300 0.120 0.000 3.825 452 Y HA -0.307 4.238 4.550 -0.008 0.000 0.221 452 Y C 1.501 177.391 175.900 -0.017 0.000 1.195 452 Y CA 0.653 58.789 58.100 0.060 0.000 1.699 452 Y CB -1.621 36.871 38.460 0.053 0.000 1.531 452 Y HN 1.082 nan 8.280 nan 0.000 0.640 453 G N -1.763 107.076 108.800 0.066 0.000 2.159 453 G HA2 -0.080 3.877 3.960 -0.004 0.000 0.227 453 G HA3 -0.080 3.877 3.960 -0.004 0.000 0.227 453 G C -0.429 174.461 174.900 -0.016 0.000 0.986 453 G CA -0.254 44.858 45.100 0.021 0.000 0.651 453 G HN 0.684 nan 8.290 nan 0.000 0.523 454 V N 0.282 120.180 119.914 -0.027 0.000 2.969 454 V HA 0.556 4.673 4.120 -0.004 0.000 0.304 454 V C -0.042 176.025 176.094 -0.044 0.000 1.192 454 V CA -1.097 61.178 62.300 -0.040 0.000 0.962 454 V CB 1.968 33.761 31.823 -0.051 0.000 1.045 454 V HN 0.308 nan 8.190 nan 0.000 0.428 455 L N 4.685 125.880 121.223 -0.047 0.000 2.654 455 L HA 0.442 4.779 4.340 -0.004 0.000 0.271 455 L C 0.569 177.437 176.870 -0.002 0.000 1.169 455 L CA 1.304 56.119 54.840 -0.041 0.000 0.947 455 L CB 0.157 42.193 42.059 -0.039 0.000 1.232 455 L HN 1.049 nan 8.230 nan 0.000 0.486 456 T N 1.045 115.637 114.554 0.064 0.000 2.864 456 T HA 0.578 4.925 4.350 -0.004 0.000 0.299 456 T C 0.211 174.992 174.700 0.135 0.000 1.166 456 T CA -0.631 61.523 62.100 0.090 0.000 1.007 456 T CB 0.831 69.764 68.868 0.108 0.000 1.219 456 T HN 0.714 nan 8.240 nan 0.000 0.506 457 C N 0.375 119.715 119.300 0.066 0.000 2.560 457 C HA 0.843 5.300 4.460 -0.004 0.000 0.334 457 C C 2.425 177.423 174.990 0.013 0.000 1.404 457 C CA 0.163 59.211 59.018 0.050 0.000 2.410 457 C CB -0.756 26.994 27.740 0.016 0.000 2.268 457 C HN 1.169 nan 8.230 nan 0.000 0.673 458 G N 0.239 109.027 108.800 -0.019 0.000 2.443 458 G HA2 -0.089 3.869 3.960 -0.004 0.000 0.219 458 G HA3 -0.089 3.869 3.960 -0.004 0.000 0.219 458 G C 1.644 176.529 174.900 -0.026 0.000 1.131 458 G CA 1.217 46.263 45.100 -0.090 0.000 0.775 458 G HN 1.088 nan 8.290 nan 0.000 0.547 459 S N -0.270 115.440 115.700 0.017 0.000 2.387 459 S HA -0.119 4.348 4.470 -0.004 0.000 0.226 459 S C 2.295 176.963 174.600 0.114 0.000 1.026 459 S CA 1.264 59.498 58.200 0.056 0.000 0.972 459 S CB -0.802 62.418 63.200 0.033 0.000 0.814 459 S HN 0.286 nan 8.310 nan 0.000 0.477 460 C N 2.046 121.399 119.300 0.089 0.000 2.435 460 C HA 0.098 4.555 4.460 -0.004 0.000 0.279 460 C C 2.788 177.945 174.990 0.279 0.000 1.321 460 C CA 1.001 60.116 59.018 0.162 0.000 1.752 460 C CB -1.124 26.666 27.740 0.084 0.000 1.959 460 C HN 0.803 nan 8.230 nan 0.000 0.500 461 K N 0.914 121.408 120.400 0.156 0.000 1.991 461 K HA -0.174 4.143 4.320 -0.004 0.000 0.212 461 K C 2.015 178.834 176.600 0.365 0.000 1.049 461 K CA 1.894 58.301 56.287 0.200 0.000 0.932 461 K CB -0.556 31.794 32.500 -0.250 0.000 0.717 461 K HN 0.257 nan 8.250 nan 0.000 0.441 462 V N 0.952 120.993 119.914 0.212 0.000 2.515 462 V HA -0.174 3.943 4.120 -0.004 0.000 0.250 462 V C 1.960 178.190 176.094 0.227 0.000 1.058 462 V CA 1.820 64.239 62.300 0.198 0.000 1.064 462 V CB -0.557 31.334 31.823 0.113 0.000 0.675 462 V HN 0.493 nan 8.190 nan 0.000 0.461 463 F N 0.115 120.156 119.950 0.152 0.000 2.126 463 F HA -0.234 4.293 4.527 0.000 0.000 0.299 463 F C 1.906 177.835 175.800 0.216 0.000 1.096 463 F CA 2.446 60.537 58.000 0.152 0.000 1.255 463 F CB -0.494 38.589 39.000 0.138 0.000 0.997 463 F HN 0.291 nan 8.300 nan 0.000 0.479 464 F N 1.511 121.628 119.950 0.278 0.000 2.113 464 F HA -0.106 4.420 4.527 -0.001 0.000 0.297 464 F C 2.437 178.219 175.800 -0.030 0.000 1.103 464 F CA 2.041 60.151 58.000 0.182 0.000 1.248 464 F CB -0.732 38.425 39.000 0.260 0.000 0.999 464 F HN -0.049 nan 8.300 nan 0.000 0.475 465 K N 0.675 121.084 120.400 0.016 0.000 2.063 465 K HA -0.180 4.138 4.320 -0.004 0.000 0.208 465 K C 2.194 178.666 176.600 -0.214 0.000 1.048 465 K CA 1.699 57.891 56.287 -0.158 0.000 0.928 465 K CB -0.375 32.178 32.500 0.089 0.000 0.713 465 K HN 0.213 nan 8.250 nan 0.000 0.442 466 R N -0.438 119.959 120.500 -0.172 0.000 2.081 466 R HA -0.005 4.332 4.340 -0.004 0.000 0.235 466 R C 2.325 178.443 176.300 -0.303 0.000 1.131 466 R CA 1.302 57.282 56.100 -0.199 0.000 0.960 466 R CB -0.455 29.750 30.300 -0.159 0.000 0.856 466 R HN 0.326 nan 8.270 nan 0.000 0.436 467 A N 0.207 122.750 122.820 -0.463 0.000 1.969 467 A HA -0.086 4.231 4.320 -0.004 0.000 0.218 467 A C 2.216 179.555 177.584 -0.409 0.000 1.169 467 A CA 1.201 52.919 52.037 -0.531 0.000 0.635 467 A CB -0.207 18.311 19.000 -0.804 0.000 0.810 467 A HN 0.136 nan 8.150 nan 0.000 0.445 468 V N -0.235 119.395 119.914 -0.472 0.000 2.535 468 V HA -0.082 4.036 4.120 -0.004 0.000 0.246 468 V C 2.357 178.316 176.094 -0.225 0.000 1.045 468 V CA 1.639 63.715 62.300 -0.373 0.000 1.058 468 V CB -0.428 31.039 31.823 -0.594 0.000 0.689 468 V HN 0.460 nan 8.190 nan 0.000 0.461 469 E N 0.440 120.508 120.200 -0.220 0.000 2.208 469 E HA 0.037 4.385 4.350 -0.004 0.000 0.193 469 E C 1.251 177.761 176.600 -0.150 0.000 0.988 469 E CA 1.014 57.323 56.400 -0.152 0.000 0.828 469 E CB -0.101 29.526 29.700 -0.121 0.000 0.763 469 E HN 0.610 nan 8.360 nan 0.000 0.478 470 G N 0.375 109.065 108.800 -0.183 0.000 3.099 470 G HA2 0.276 4.233 3.960 -0.004 0.000 0.151 470 G HA3 0.276 4.233 3.960 -0.004 0.000 0.151 470 G C -0.362 174.366 174.900 -0.287 0.000 1.265 470 G CA -0.446 44.536 45.100 -0.197 0.000 0.981 470 G HN -0.115 nan 8.290 nan 0.000 0.601 471 Q N 0.618 120.220 119.800 -0.331 0.000 2.214 471 Q HA 0.323 4.661 4.340 -0.004 0.000 0.251 471 Q C -0.731 174.897 176.000 -0.620 0.000 0.936 471 Q CA -0.581 54.921 55.803 -0.501 0.000 0.894 471 Q CB 1.332 29.847 28.738 -0.372 0.000 1.252 471 Q HN 0.906 nan 8.270 nan 0.000 0.448 472 H N -0.917 117.762 119.070 -0.653 0.000 2.779 472 H HA 0.274 4.826 4.556 -0.006 0.000 0.230 472 H C -0.689 174.036 175.328 -1.004 0.000 1.365 472 H CA -0.501 54.845 56.048 -1.170 0.000 1.086 472 H CB -0.068 29.019 29.762 -1.125 0.000 2.038 472 H HN 0.402 nan 8.280 nan 0.000 0.558 473 N N 1.854 120.152 118.700 -0.669 0.000 3.178 473 N HA 0.053 4.791 4.740 -0.004 0.000 0.300 473 N C -0.812 174.589 175.510 -0.183 0.000 1.242 473 N CA -0.011 52.845 53.050 -0.324 0.000 1.192 473 N CB -0.592 37.763 38.487 -0.219 0.000 1.463 473 N HN 0.394 nan 8.380 nan 0.000 0.539 474 Y N 0.159 120.490 120.300 0.051 0.000 2.334 474 Y HA 0.445 4.990 4.550 -0.009 0.000 0.325 474 Y C 0.109 176.049 175.900 0.066 0.000 1.308 474 Y CA -1.297 56.843 58.100 0.066 0.000 1.389 474 Y CB 0.960 39.486 38.460 0.110 0.000 1.328 474 Y HN 0.075 nan 8.280 nan 0.000 0.532 475 L N 1.273 122.641 121.223 0.241 0.000 2.436 475 L HA 0.450 4.788 4.340 -0.004 0.000 0.268 475 L C -1.072 175.868 176.870 0.117 0.000 0.974 475 L CA -0.861 54.066 54.840 0.145 0.000 0.826 475 L CB 1.472 43.589 42.059 0.097 0.000 1.291 475 L HN 0.853 nan 8.230 nan 0.000 0.406 476 C N 3.442 122.800 119.300 0.097 0.000 2.536 476 C HA 0.690 5.147 4.460 -0.004 0.000 0.396 476 C C 1.581 176.600 174.990 0.048 0.000 1.279 476 C CA 0.168 59.226 59.018 0.067 0.000 2.148 476 C CB 0.529 28.307 27.740 0.063 0.000 2.584 476 C HN 0.979 nan 8.230 nan 0.000 0.579 477 A N 3.771 126.612 122.820 0.034 0.000 2.267 477 A HA 0.463 4.781 4.320 -0.004 0.000 0.213 477 A C 1.103 178.700 177.584 0.020 0.000 1.192 477 A CA 0.827 52.879 52.037 0.026 0.000 0.851 477 A CB -0.284 18.727 19.000 0.020 0.000 0.881 477 A HN 1.118 nan 8.150 nan 0.000 0.494 478 G N -0.188 108.624 108.800 0.020 0.000 3.414 478 G HA2 0.417 4.374 3.960 -0.004 0.000 0.196 478 G HA3 0.417 4.374 3.960 -0.004 0.000 0.196 478 G C 0.180 175.091 174.900 0.019 0.000 1.486 478 G CA -0.545 44.564 45.100 0.016 0.000 0.811 478 G HN 0.215 nan 8.290 nan 0.000 0.704 479 R N 0.901 121.411 120.500 0.017 0.000 2.903 479 R HA 0.267 4.604 4.340 -0.004 0.000 0.363 479 R C -0.356 175.957 176.300 0.022 0.000 1.161 479 R CA -0.587 55.524 56.100 0.019 0.000 1.109 479 R CB 0.054 30.363 30.300 0.014 0.000 1.399 479 R HN 0.462 nan 8.270 nan 0.000 0.587 480 N N 2.514 121.231 118.700 0.029 0.000 2.710 480 N HA -0.170 4.567 4.740 -0.004 0.000 0.249 480 N C -0.588 174.936 175.510 0.023 0.000 1.059 480 N CA 1.835 54.906 53.050 0.035 0.000 0.720 480 N CB -0.590 37.921 38.487 0.041 0.000 0.983 480 N HN 0.626 nan 8.380 nan 0.000 0.544 481 D N -2.024 118.385 120.400 0.014 0.000 2.940 481 D HA 0.124 4.762 4.640 -0.004 0.000 0.366 481 D C -0.035 176.264 176.300 -0.002 0.000 1.446 481 D CA -0.427 53.576 54.000 0.005 0.000 0.780 481 D CB -0.915 39.887 40.800 0.003 0.000 1.206 481 D HN 0.067 nan 8.370 nan 0.000 0.454 482 C N 1.038 120.337 119.300 -0.002 0.000 2.642 482 C HA 0.218 4.676 4.460 -0.004 0.000 0.420 482 C C 1.228 176.206 174.990 -0.021 0.000 1.349 482 C CA -0.557 58.455 59.018 -0.011 0.000 1.821 482 C CB -0.573 27.159 27.740 -0.014 0.000 2.637 482 C HN 0.390 nan 8.230 nan 0.000 0.605 483 I N 5.168 125.724 120.570 -0.023 0.000 2.581 483 I HA 0.065 4.233 4.170 -0.004 0.000 0.285 483 I C 0.224 176.316 176.117 -0.042 0.000 1.129 483 I CA 0.586 61.869 61.300 -0.029 0.000 1.397 483 I CB 0.104 38.089 38.000 -0.024 0.000 1.399 483 I HN 0.415 nan 8.210 nan 0.000 0.537 484 I N 6.865 127.405 120.570 -0.050 0.000 2.282 484 I HA 0.195 4.362 4.170 -0.004 0.000 0.290 484 I C -0.020 176.058 176.117 -0.065 0.000 1.090 484 I CA -0.205 61.052 61.300 -0.071 0.000 1.231 484 I CB -0.215 37.733 38.000 -0.088 0.000 1.434 484 I HN 0.569 nan 8.210 nan 0.000 0.487 485 D N 4.830 125.194 120.400 -0.060 0.000 2.712 485 D HA 0.241 4.879 4.640 -0.004 0.000 0.252 485 D C 0.908 177.175 176.300 -0.055 0.000 1.123 485 D CA -0.760 53.208 54.000 -0.053 0.000 1.109 485 D CB 1.068 41.843 40.800 -0.041 0.000 1.313 485 D HN 0.174 nan 8.370 nan 0.000 0.629 486 K N -0.649 119.724 120.400 -0.045 0.000 2.063 486 K HA -0.067 4.250 4.320 -0.004 0.000 0.208 486 K C 1.710 178.286 176.600 -0.040 0.000 1.048 486 K CA 1.418 57.680 56.287 -0.042 0.000 0.928 486 K CB -0.173 32.308 32.500 -0.031 0.000 0.713 486 K HN 0.508 nan 8.250 nan 0.000 0.442 487 I N 0.086 120.635 120.570 -0.036 0.000 2.270 487 I HA -0.123 4.044 4.170 -0.004 0.000 0.239 487 I C 1.926 178.018 176.117 -0.041 0.000 1.080 487 I CA 0.792 62.072 61.300 -0.033 0.000 1.383 487 I CB -0.334 37.652 38.000 -0.025 0.000 1.097 487 I HN 0.075 nan 8.210 nan 0.000 0.420 488 R N 1.405 121.878 120.500 -0.044 0.000 2.357 488 R HA -0.064 4.274 4.340 -0.004 0.000 0.202 488 R C 2.128 178.383 176.300 -0.074 0.000 1.047 488 R CA 0.305 56.375 56.100 -0.050 0.000 1.034 488 R CB -0.413 29.861 30.300 -0.042 0.000 0.875 488 R HN 0.481 nan 8.270 nan 0.000 0.473 489 R N 0.846 121.291 120.500 -0.092 0.000 2.152 489 R HA -0.104 4.234 4.340 -0.004 0.000 0.232 489 R C 1.186 177.385 176.300 -0.167 0.000 1.117 489 R CA 1.218 57.230 56.100 -0.146 0.000 0.981 489 R CB -0.261 29.943 30.300 -0.160 0.000 0.870 489 R HN 0.136 nan 8.270 nan 0.000 0.451 490 K N 0.912 121.248 120.400 -0.107 0.000 2.211 490 K HA -0.027 4.291 4.320 -0.004 0.000 0.203 490 K C 1.570 178.125 176.600 -0.076 0.000 1.050 490 K CA 1.524 57.763 56.287 -0.081 0.000 0.945 490 K CB -0.153 32.321 32.500 -0.043 0.000 0.732 490 K HN 0.423 nan 8.250 nan 0.000 0.451 491 N N -0.115 118.542 118.700 -0.071 0.000 2.106 491 N HA -0.122 4.615 4.740 -0.004 0.000 0.188 491 N C 0.430 175.905 175.510 -0.059 0.000 1.029 491 N CA 0.631 53.650 53.050 -0.052 0.000 0.848 491 N CB 0.084 38.547 38.487 -0.040 0.000 1.007 491 N HN 0.053 nan 8.380 nan 0.000 0.423 492 C N 1.715 120.966 119.300 -0.083 0.000 2.647 492 C HA 0.378 4.836 4.460 -0.004 0.000 0.273 492 C C -1.833 173.082 174.990 -0.124 0.000 1.088 492 C CA -1.841 57.133 59.018 -0.073 0.000 1.529 492 C CB 0.309 28.028 27.740 -0.035 0.000 1.810 492 C HN 0.237 nan 8.230 nan 0.000 0.422 493 P HA -0.035 nan 4.420 nan 0.000 0.222 493 P C 1.432 178.647 177.300 -0.141 0.000 1.147 493 P CA 1.379 64.287 63.100 -0.320 0.000 0.790 493 P CB 0.195 31.403 31.700 -0.819 0.000 0.780 494 A N -0.748 122.078 122.820 0.011 0.000 1.845 494 A HA -0.215 4.103 4.320 -0.004 0.000 0.215 494 A C 2.369 180.089 177.584 0.227 0.000 1.195 494 A CA 1.777 53.982 52.037 0.280 0.000 0.616 494 A CB -1.629 17.509 19.000 0.230 0.000 0.832 494 A HN 0.212 nan 8.150 nan 0.000 0.443 495 C N -1.233 118.129 119.300 0.104 0.000 2.432 495 C HA -0.006 4.452 4.460 -0.004 0.000 0.280 495 C C 2.809 177.829 174.990 0.049 0.000 1.353 495 C CA 1.086 60.143 59.018 0.065 0.000 1.766 495 C CB -1.343 26.408 27.740 0.018 0.000 1.924 495 C HN 0.671 nan 8.230 nan 0.000 0.509 496 R N -0.672 119.833 120.500 0.009 0.000 2.073 496 R HA -0.139 4.198 4.340 -0.004 0.000 0.229 496 R C 2.228 178.616 176.300 0.146 0.000 1.120 496 R CA 1.500 57.544 56.100 -0.094 0.000 0.967 496 R CB -0.492 29.523 30.300 -0.475 0.000 0.862 496 R HN 0.612 nan 8.270 nan 0.000 0.436 497 Y N 1.370 121.842 120.300 0.286 0.000 2.314 497 Y HA -0.114 4.435 4.550 -0.001 0.000 0.293 497 Y C 2.382 178.427 175.900 0.241 0.000 1.129 497 Y CA 1.596 59.967 58.100 0.451 0.000 1.201 497 Y CB -0.173 38.578 38.460 0.485 0.000 0.999 497 Y HN -0.006 nan 8.280 nan 0.000 0.541 498 R N 0.629 121.203 120.500 0.123 0.000 2.075 498 R HA -0.169 4.169 4.340 -0.004 0.000 0.232 498 R C 2.312 178.580 176.300 -0.054 0.000 1.126 498 R CA 1.815 57.910 56.100 -0.008 0.000 0.963 498 R CB -0.302 30.032 30.300 0.057 0.000 0.858 498 R HN 0.255 nan 8.270 nan 0.000 0.435 499 K N -0.117 120.273 120.400 -0.017 0.000 2.211 499 K HA -0.089 4.228 4.320 -0.004 0.000 0.203 499 K C 1.880 178.441 176.600 -0.066 0.000 1.050 499 K CA 1.324 57.588 56.287 -0.039 0.000 0.945 499 K CB 0.009 32.489 32.500 -0.033 0.000 0.732 499 K HN 0.295 nan 8.250 nan 0.000 0.451 500 C N 0.625 119.892 119.300 -0.054 0.000 2.453 500 C HA -0.041 4.416 4.460 -0.004 0.000 0.277 500 C C 2.428 177.279 174.990 -0.231 0.000 1.262 500 C CA 0.384 59.324 59.018 -0.131 0.000 1.718 500 C CB -0.791 26.955 27.740 0.010 0.000 2.031 500 C HN 0.473 nan 8.230 nan 0.000 0.480 501 L N 0.497 121.575 121.223 -0.241 0.000 2.017 501 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 501 L C 2.760 179.551 176.870 -0.131 0.000 1.073 501 L CA 1.667 56.382 54.840 -0.207 0.000 0.745 501 L CB -0.863 41.036 42.059 -0.266 0.000 0.894 501 L HN 0.316 nan 8.230 nan 0.000 0.432 502 Q N 0.408 120.144 119.800 -0.107 0.000 2.170 502 Q HA -0.148 4.189 4.340 -0.004 0.000 0.203 502 Q C 1.969 177.928 176.000 -0.069 0.000 0.976 502 Q CA 1.781 57.542 55.803 -0.069 0.000 0.858 502 Q CB -0.139 28.568 28.738 -0.051 0.000 0.907 502 Q HN 0.442 nan 8.270 nan 0.000 0.433 503 A N -1.275 121.492 122.820 -0.089 0.000 2.206 503 A HA 0.375 4.692 4.320 -0.004 0.000 0.211 503 A C 1.540 179.072 177.584 -0.086 0.000 1.158 503 A CA 0.873 52.861 52.037 -0.081 0.000 0.761 503 A CB -0.457 18.491 19.000 -0.086 0.000 0.801 503 A HN 0.673 nan 8.150 nan 0.000 0.473 504 G N -1.875 106.864 108.800 -0.101 0.000 2.179 504 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.220 504 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.220 504 G C 0.220 175.056 174.900 -0.107 0.000 0.990 504 G CA 0.036 45.089 45.100 -0.079 0.000 0.646 504 G HN 0.346 nan 8.290 nan 0.000 0.517 505 M N 0.982 120.448 119.600 -0.224 0.000 2.260 505 M HA 0.298 4.776 4.480 -0.004 0.000 0.348 505 M C 0.596 176.757 176.300 -0.233 0.000 1.342 505 M CA 1.170 56.253 55.300 -0.361 0.000 1.040 505 M CB 0.036 32.102 32.600 -0.889 0.000 1.810 505 M HN 0.673 nan 8.290 nan 0.000 0.453 506 N N 1.410 120.107 118.700 -0.005 0.000 2.504 506 N HA 0.298 5.035 4.740 -0.004 0.000 0.268 506 N C -0.426 175.212 175.510 0.213 0.000 1.184 506 N CA -0.878 52.275 53.050 0.171 0.000 0.875 506 N CB 0.897 39.452 38.487 0.113 0.000 1.630 506 N HN 0.320 nan 8.380 nan 0.000 0.486 507 L N 0.521 121.842 121.223 0.163 0.000 2.083 507 L HA 0.029 4.366 4.340 -0.004 0.000 0.209 507 L C 1.756 178.756 176.870 0.216 0.000 1.083 507 L CA 1.774 56.674 54.840 0.100 0.000 0.752 507 L CB -0.752 41.295 42.059 -0.019 0.000 0.899 507 L HN 0.801 nan 8.230 nan 0.000 0.433 508 E N -1.187 119.099 120.200 0.143 0.000 2.463 508 E HA 0.115 4.463 4.350 -0.004 0.000 0.191 508 E C 1.936 178.603 176.600 0.112 0.000 1.083 508 E CA 0.528 56.996 56.400 0.114 0.000 0.872 508 E CB -0.061 29.684 29.700 0.076 0.000 0.966 508 E HN 0.370 nan 8.360 nan 0.000 0.491 509 A N 0.349 123.254 122.820 0.142 0.000 1.969 509 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 509 A C 2.132 179.760 177.584 0.074 0.000 1.169 509 A CA 1.027 53.124 52.037 0.100 0.000 0.635 509 A CB -0.176 18.889 19.000 0.108 0.000 0.810 509 A HN 0.099 nan 8.150 nan 0.000 0.445 510 R N 0.066 120.618 120.500 0.087 0.000 2.062 510 R HA -0.076 4.262 4.340 -0.004 0.000 0.229 510 R C 2.025 178.353 176.300 0.046 0.000 1.128 510 R CA 1.680 57.812 56.100 0.055 0.000 0.960 510 R CB -0.297 30.037 30.300 0.057 0.000 0.855 510 R HN 0.576 nan 8.270 nan 0.000 0.432 511 K N -0.730 119.704 120.400 0.057 0.000 2.009 511 K HA -0.099 4.219 4.320 -0.004 0.000 0.210 511 K C 2.112 178.733 176.600 0.036 0.000 1.049 511 K CA 2.083 58.397 56.287 0.044 0.000 0.929 511 K CB -0.359 32.170 32.500 0.048 0.000 0.714 511 K HN 0.093 nan 8.250 nan 0.000 0.440 512 T N 1.283 115.861 114.554 0.041 0.000 2.737 512 T HA -0.204 4.144 4.350 -0.004 0.000 0.269 512 T C 1.760 176.475 174.700 0.024 0.000 1.040 512 T CA 1.472 63.591 62.100 0.032 0.000 1.142 512 T CB -0.103 68.787 68.868 0.036 0.000 0.861 512 T HN 0.253 nan 8.240 nan 0.000 0.456 513 K N 1.234 121.648 120.400 0.024 0.000 2.097 513 K HA -0.057 4.260 4.320 -0.004 0.000 0.206 513 K C 1.513 178.120 176.600 0.012 0.000 1.049 513 K CA 1.309 57.605 56.287 0.015 0.000 0.933 513 K CB -0.174 32.333 32.500 0.011 0.000 0.717 513 K HN 0.276 nan 8.250 nan 0.000 0.442 514 K N 1.570 121.979 120.400 0.015 0.000 2.408 514 K HA 0.221 4.538 4.320 -0.004 0.000 0.231 514 K C -0.057 176.550 176.600 0.013 0.000 1.261 514 K CA 0.805 57.100 56.287 0.013 0.000 1.193 514 K CB -0.642 31.866 32.500 0.015 0.000 1.431 514 K HN 0.491 nan 8.250 nan 0.000 0.243 515 K N 0.000 120.407 120.400 0.011 0.000 2.780 515 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 515 K CA 0.000 56.294 56.287 0.011 0.000 0.838 515 K CB 0.000 32.508 32.500 0.014 0.000 1.064 515 K HN 0.000 nan 8.250 nan 0.000 0.543