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 3g97_1_A DATA FIRST_RESID 438 DATA SEQUENCE HMCLVCSDEA SGCHYGVLTC GSCKVFFKRA VEGQHNYLCA GRNDCIIDKI DATA SEQUENCE RRKNCPACRY RKCLQAGMNL EAR 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 0.000 175.330 175.328 0.003 0.000 0.000 438 H CA 0.000 56.047 56.048 -0.002 0.000 0.000 438 H CB 0.000 29.759 29.762 -0.006 0.000 0.000 439 M N 0.802 120.506 119.600 0.174 0.000 2.724 439 M HA 0.535 5.015 4.480 0.001 0.000 0.310 439 M C 0.174 176.518 176.300 0.073 0.000 1.217 439 M CA -0.797 54.557 55.300 0.089 0.000 0.894 439 M CB 2.243 34.876 32.600 0.055 0.000 1.719 439 M HN 0.547 nan 8.290 nan 0.000 0.479 440 C N 1.682 121.013 119.300 0.052 0.000 2.702 440 C HA 0.143 4.604 4.460 0.001 0.000 0.411 440 C C 1.584 176.592 174.990 0.030 0.000 1.286 440 C CA -0.124 58.920 59.018 0.044 0.000 1.979 440 C CB -0.464 27.301 27.740 0.042 0.000 2.728 440 C HN 0.964 nan 8.230 nan 0.000 0.652 441 L N 4.243 125.478 121.223 0.019 0.000 2.529 441 L HA 0.043 4.383 4.340 0.001 0.000 0.223 441 L C 2.059 178.928 176.870 -0.000 0.000 1.113 441 L CA 0.786 55.630 54.840 0.007 0.000 0.861 441 L CB -0.243 41.811 42.059 -0.008 0.000 1.012 441 L HN 0.909 nan 8.230 nan 0.000 0.461 442 V N -3.116 116.799 119.914 0.003 0.000 2.575 442 V HA -0.092 4.028 4.120 0.001 0.000 0.242 442 V C 1.895 177.980 176.094 -0.015 0.000 1.045 442 V CA 1.021 63.318 62.300 -0.005 0.000 1.065 442 V CB 0.285 32.111 31.823 0.006 0.000 0.717 442 V HN 0.523 nan 8.190 nan 0.000 0.467 443 C N -0.532 118.761 119.300 -0.011 0.000 3.336 443 C HA 0.543 5.003 4.460 0.001 0.000 0.291 443 C C 1.718 176.701 174.990 -0.011 0.000 1.363 443 C CA 0.322 59.325 59.018 -0.024 0.000 1.737 443 C CB -0.231 27.484 27.740 -0.041 0.000 2.274 443 C HN 0.766 nan 8.230 nan 0.000 0.663 444 S N 1.014 116.715 115.700 0.003 0.000 3.127 444 S HA -0.198 4.273 4.470 0.001 0.000 0.281 444 S C 0.007 174.614 174.600 0.011 0.000 1.293 444 S CA 1.525 59.731 58.200 0.010 0.000 1.156 444 S CB -1.808 61.393 63.200 0.003 0.000 1.389 444 S HN 0.921 nan 8.310 nan 0.000 0.672 445 D N 1.578 121.984 120.400 0.010 0.000 2.346 445 D HA 0.174 4.814 4.640 0.001 0.000 0.249 445 D C 0.435 176.751 176.300 0.026 0.000 1.308 445 D CA -0.071 53.937 54.000 0.012 0.000 0.987 445 D CB 0.346 41.151 40.800 0.008 0.000 1.114 445 D HN 0.303 nan 8.370 nan 0.000 0.529 446 E N -0.317 119.899 120.200 0.028 0.000 2.257 446 E HA 0.350 4.700 4.350 0.001 0.000 0.278 446 E C -0.755 175.876 176.600 0.051 0.000 1.049 446 E CA -0.542 55.881 56.400 0.039 0.000 0.876 446 E CB 0.775 30.494 29.700 0.032 0.000 1.035 446 E HN 0.421 nan 8.360 nan 0.000 0.419 447 A N 3.071 125.929 122.820 0.064 0.000 2.466 447 A HA 0.051 4.371 4.320 0.001 0.000 0.238 447 A C 0.845 178.482 177.584 0.088 0.000 1.074 447 A CA 0.379 52.463 52.037 0.078 0.000 0.774 447 A CB 0.404 19.441 19.000 0.062 0.000 1.015 447 A HN 0.670 nan 8.150 nan 0.000 0.498 448 S N 0.397 116.189 115.700 0.152 0.000 2.593 448 S HA 0.533 5.003 4.470 0.001 0.000 0.236 448 S C 0.657 175.353 174.600 0.159 0.000 0.991 448 S CA 0.651 58.952 58.200 0.168 0.000 0.963 448 S CB -0.768 62.543 63.200 0.184 0.000 0.865 448 S HN 2.653 nan 8.310 nan 0.000 0.488 449 G N 0.252 109.069 108.800 0.028 0.000 2.353 449 G HA2 0.024 3.984 3.960 0.001 0.000 0.615 449 G HA3 0.024 3.984 3.960 0.001 0.000 0.615 449 G C -0.631 173.976 174.900 -0.488 0.000 1.280 449 G CA -0.547 44.428 45.100 -0.209 0.000 1.000 449 G HN 1.095 nan 8.290 nan 0.000 0.516 450 C N 1.956 120.930 119.300 -0.543 0.000 2.303 450 C HA 0.809 5.270 4.460 0.001 0.000 0.341 450 C C 0.093 174.697 174.990 -0.644 0.000 1.244 450 C CA -0.664 58.081 59.018 -0.456 0.000 1.765 450 C CB -1.459 26.129 27.740 -0.253 0.000 2.379 450 C HN 0.760 nan 8.230 nan 0.000 0.530 451 H N 4.542 123.544 119.070 -0.112 0.000 2.572 451 H HA 0.271 4.828 4.556 0.001 0.000 0.359 451 H C -0.254 174.987 175.328 -0.146 0.000 1.134 451 H CA -0.335 55.580 56.048 -0.220 0.000 1.187 451 H CB 0.665 30.307 29.762 -0.200 0.000 1.597 451 H HN 0.801 nan 8.280 nan 0.000 0.524 452 Y N 1.047 121.407 120.300 0.101 0.000 3.305 452 Y HA -0.273 4.277 4.550 0.000 0.000 0.214 452 Y C 1.608 177.474 175.900 -0.056 0.000 1.185 452 Y CA 1.438 59.557 58.100 0.032 0.000 1.326 452 Y CB -1.945 36.541 38.460 0.044 0.000 1.367 452 Y HN 1.191 nan 8.280 nan 0.000 0.588 453 G N -2.816 105.991 108.800 0.012 0.000 2.194 453 G HA2 -0.140 3.820 3.960 0.001 0.000 0.236 453 G HA3 -0.140 3.820 3.960 0.001 0.000 0.236 453 G C -0.248 174.619 174.900 -0.055 0.000 0.987 453 G CA -0.219 44.867 45.100 -0.024 0.000 0.635 453 G HN 0.701 nan 8.290 nan 0.000 0.520 454 V N 1.067 120.949 119.914 -0.054 0.000 2.760 454 V HA 0.623 4.743 4.120 0.001 0.000 0.309 454 V C 0.123 176.188 176.094 -0.049 0.000 1.077 454 V CA -0.900 61.365 62.300 -0.059 0.000 0.910 454 V CB 1.873 33.657 31.823 -0.065 0.000 1.008 454 V HN 0.480 nan 8.190 nan 0.000 0.424 455 L N 5.876 127.057 121.223 -0.071 0.000 2.638 455 L HA 0.436 4.776 4.340 0.001 0.000 0.273 455 L C 0.519 177.398 176.870 0.014 0.000 1.147 455 L CA 1.182 55.981 54.840 -0.069 0.000 0.941 455 L CB -0.129 41.859 42.059 -0.118 0.000 1.251 455 L HN 1.018 nan 8.230 nan 0.000 0.479 456 T N 1.615 116.238 114.554 0.116 0.000 2.887 456 T HA 0.649 5.000 4.350 0.001 0.000 0.292 456 T C 0.297 175.111 174.700 0.191 0.000 1.087 456 T CA -0.435 61.757 62.100 0.153 0.000 1.009 456 T CB 0.875 69.849 68.868 0.176 0.000 1.203 456 T HN 0.765 nan 8.240 nan 0.000 0.518 457 C N 0.046 119.411 119.300 0.108 0.000 2.396 457 C HA 0.870 5.330 4.460 0.001 0.000 0.359 457 C C 2.379 177.370 174.990 0.002 0.000 1.307 457 C CA 0.073 59.136 59.018 0.075 0.000 2.392 457 C CB -0.454 27.312 27.740 0.044 0.000 2.245 457 C HN 1.129 nan 8.230 nan 0.000 0.615 458 G N 0.716 109.492 108.800 -0.040 0.000 2.402 458 G HA2 -0.135 3.825 3.960 0.001 0.000 0.216 458 G HA3 -0.135 3.825 3.960 0.001 0.000 0.216 458 G C 1.649 176.525 174.900 -0.039 0.000 1.162 458 G CA 1.386 46.411 45.100 -0.125 0.000 0.777 458 G HN 1.097 nan 8.290 nan 0.000 0.539 459 S N 0.272 115.980 115.700 0.013 0.000 2.365 459 S HA -0.228 4.242 4.470 0.001 0.000 0.225 459 S C 2.283 176.960 174.600 0.127 0.000 1.039 459 S CA 1.593 59.828 58.200 0.057 0.000 1.033 459 S CB -1.080 62.139 63.200 0.031 0.000 0.887 459 S HN 0.354 nan 8.310 nan 0.000 0.447 460 C N 1.875 121.244 119.300 0.114 0.000 2.446 460 C HA 0.167 4.627 4.460 0.001 0.000 0.279 460 C C 2.746 177.926 174.990 0.316 0.000 1.366 460 C CA 0.607 59.754 59.018 0.215 0.000 1.763 460 C CB -1.172 26.650 27.740 0.137 0.000 1.929 460 C HN 0.730 nan 8.230 nan 0.000 0.509 461 K N 1.612 122.121 120.400 0.183 0.000 1.985 461 K HA -0.157 4.164 4.320 0.001 0.000 0.210 461 K C 1.980 178.777 176.600 0.328 0.000 1.047 461 K CA 2.310 58.735 56.287 0.231 0.000 0.932 461 K CB -0.163 32.241 32.500 -0.160 0.000 0.716 461 K HN 0.430 nan 8.250 nan 0.000 0.439 462 V N -0.548 119.487 119.914 0.201 0.000 2.427 462 V HA -0.164 3.956 4.120 0.001 0.000 0.248 462 V C 2.195 178.395 176.094 0.176 0.000 1.051 462 V CA 1.592 63.996 62.300 0.172 0.000 1.048 462 V CB -1.161 30.729 31.823 0.111 0.000 0.666 462 V HN 0.341 nan 8.190 nan 0.000 0.456 463 F N 1.349 121.368 119.950 0.115 0.000 2.069 463 F HA -0.164 4.363 4.527 0.000 0.000 0.298 463 F C 2.125 178.020 175.800 0.158 0.000 1.113 463 F CA 2.164 60.233 58.000 0.114 0.000 1.214 463 F CB -0.516 38.550 39.000 0.110 0.000 0.978 463 F HN 0.170 nan 8.300 nan 0.000 0.474 464 F N 1.589 121.620 119.950 0.135 0.000 2.095 464 F HA -0.183 4.344 4.527 0.000 0.000 0.298 464 F C 2.436 178.138 175.800 -0.164 0.000 1.104 464 F CA 2.212 60.215 58.000 0.006 0.000 1.232 464 F CB -0.743 38.337 39.000 0.134 0.000 0.987 464 F HN -0.039 nan 8.300 nan 0.000 0.475 465 K N 0.815 121.118 120.400 -0.163 0.000 2.044 465 K HA -0.210 4.110 4.320 0.001 0.000 0.210 465 K C 2.220 178.626 176.600 -0.322 0.000 1.049 465 K CA 1.839 57.939 56.287 -0.313 0.000 0.927 465 K CB -0.471 32.018 32.500 -0.017 0.000 0.713 465 K HN 0.270 nan 8.250 nan 0.000 0.443 466 R N -0.539 119.811 120.500 -0.249 0.000 2.081 466 R HA -0.027 4.313 4.340 0.001 0.000 0.235 466 R C 2.338 178.432 176.300 -0.343 0.000 1.131 466 R CA 1.344 57.301 56.100 -0.238 0.000 0.960 466 R CB -0.503 29.698 30.300 -0.165 0.000 0.856 466 R HN 0.320 nan 8.270 nan 0.000 0.436 467 A N 0.315 122.810 122.820 -0.542 0.000 1.902 467 A HA -0.120 4.200 4.320 0.001 0.000 0.217 467 A C 2.272 179.583 177.584 -0.456 0.000 1.181 467 A CA 1.420 53.103 52.037 -0.589 0.000 0.623 467 A CB -0.432 18.041 19.000 -0.878 0.000 0.818 467 A HN 0.149 nan 8.150 nan 0.000 0.443 468 V N -0.678 118.902 119.914 -0.555 0.000 2.591 468 V HA -0.124 3.996 4.120 0.001 0.000 0.249 468 V C 2.384 178.340 176.094 -0.231 0.000 1.053 468 V CA 2.196 64.253 62.300 -0.405 0.000 1.068 468 V CB -0.346 31.093 31.823 -0.639 0.000 0.689 468 V HN 0.610 nan 8.190 nan 0.000 0.462 469 E N -0.347 119.707 120.200 -0.244 0.000 2.340 469 E HA 0.149 4.500 4.350 0.001 0.000 0.194 469 E C 1.398 177.907 176.600 -0.151 0.000 0.996 469 E CA 0.651 56.952 56.400 -0.164 0.000 0.869 469 E CB 0.194 29.809 29.700 -0.141 0.000 0.835 469 E HN 0.581 nan 8.360 nan 0.000 0.493 470 G N -0.636 108.055 108.800 -0.182 0.000 3.022 470 G HA2 0.074 4.035 3.960 0.001 0.000 0.157 470 G HA3 0.074 4.035 3.960 0.001 0.000 0.157 470 G C 0.511 175.253 174.900 -0.265 0.000 1.468 470 G CA -0.069 44.918 45.100 -0.187 0.000 1.058 470 G HN -0.000 nan 8.290 nan 0.000 0.581 471 Q N -0.750 118.853 119.800 -0.328 0.000 2.304 471 Q HA 0.105 4.445 4.340 0.001 0.000 0.204 471 Q C 1.068 176.559 176.000 -0.847 0.000 0.936 471 Q CA 0.954 56.469 55.803 -0.481 0.000 0.878 471 Q CB -0.231 28.298 28.738 -0.347 0.000 0.983 471 Q HN 0.852 nan 8.270 nan 0.000 0.516 472 H N -0.652 117.993 119.070 -0.708 0.000 2.731 472 H HA -0.202 4.354 4.556 0.000 0.000 0.305 472 H C -0.632 174.084 175.328 -1.020 0.000 1.132 472 H CA 0.808 56.118 56.048 -1.229 0.000 1.148 472 H CB -2.008 27.100 29.762 -1.090 0.000 1.379 472 H HN 0.176 nan 8.280 nan 0.000 0.398 473 N N 1.227 119.475 118.700 -0.754 0.000 3.124 473 N HA 0.099 4.840 4.740 0.001 0.000 0.284 473 N C -0.910 174.443 175.510 -0.262 0.000 1.209 473 N CA -0.171 52.643 53.050 -0.394 0.000 1.149 473 N CB -0.468 37.862 38.487 -0.262 0.000 1.434 473 N HN 0.299 nan 8.380 nan 0.000 0.529 474 Y N 0.519 120.842 120.300 0.039 0.000 2.403 474 Y HA 0.503 5.053 4.550 0.001 0.000 0.323 474 Y C 0.097 176.033 175.900 0.060 0.000 1.226 474 Y CA -1.048 57.086 58.100 0.056 0.000 1.235 474 Y CB 0.902 39.420 38.460 0.097 0.000 1.248 474 Y HN 0.083 nan 8.280 nan 0.000 0.489 475 L N 1.619 122.976 121.223 0.222 0.000 2.333 475 L HA 0.400 4.740 4.340 0.001 0.000 0.280 475 L C -0.569 176.373 176.870 0.119 0.000 1.004 475 L CA -0.457 54.467 54.840 0.139 0.000 0.820 475 L CB 1.495 43.607 42.059 0.089 0.000 1.247 475 L HN 0.815 nan 8.230 nan 0.000 0.416 476 C N 3.021 122.384 119.300 0.104 0.000 2.648 476 C HA 0.432 4.893 4.460 0.001 0.000 0.419 476 C C 1.630 176.651 174.990 0.052 0.000 1.352 476 C CA -0.071 58.990 59.018 0.072 0.000 1.816 476 C CB -0.097 27.683 27.740 0.068 0.000 2.598 476 C HN 0.953 nan 8.230 nan 0.000 0.598 477 A N 4.358 127.200 122.820 0.038 0.000 2.275 477 A HA 0.443 4.764 4.320 0.001 0.000 0.212 477 A C 1.132 178.730 177.584 0.023 0.000 1.201 477 A CA 0.824 52.878 52.037 0.028 0.000 0.843 477 A CB -0.284 18.729 19.000 0.022 0.000 0.873 477 A HN 1.120 nan 8.150 nan 0.000 0.492 478 G N -0.694 108.121 108.800 0.024 0.000 3.407 478 G HA2 0.441 4.401 3.960 0.001 0.000 0.187 478 G HA3 0.441 4.401 3.960 0.001 0.000 0.187 478 G C 0.122 175.035 174.900 0.022 0.000 1.262 478 G CA -0.562 44.549 45.100 0.019 0.000 0.808 478 G HN 0.167 nan 8.290 nan 0.000 0.687 479 R N 0.177 120.690 120.500 0.021 0.000 2.767 479 R HA 0.301 4.641 4.340 0.001 0.000 0.377 479 R C -0.130 176.185 176.300 0.026 0.000 1.151 479 R CA -0.117 55.996 56.100 0.022 0.000 1.046 479 R CB -0.330 29.980 30.300 0.017 0.000 1.404 479 R HN 0.590 nan 8.270 nan 0.000 0.580 480 N N 1.380 120.100 118.700 0.034 0.000 2.725 480 N HA -0.199 4.541 4.740 0.001 0.000 0.249 480 N C -0.735 174.795 175.510 0.032 0.000 1.103 480 N CA 1.357 54.431 53.050 0.041 0.000 0.707 480 N CB -0.482 38.032 38.487 0.046 0.000 1.043 480 N HN 0.512 nan 8.380 nan 0.000 0.553 481 D N -1.841 118.572 120.400 0.023 0.000 2.785 481 D HA 0.149 4.789 4.640 0.001 0.000 0.324 481 D C -0.293 176.013 176.300 0.009 0.000 1.523 481 D CA -0.399 53.610 54.000 0.015 0.000 0.789 481 D CB -0.829 39.978 40.800 0.012 0.000 1.171 481 D HN 0.164 nan 8.370 nan 0.000 0.447 482 C N 0.967 120.273 119.300 0.009 0.000 2.665 482 C HA 0.211 4.671 4.460 0.001 0.000 0.416 482 C C 1.186 176.171 174.990 -0.008 0.000 1.305 482 C CA -0.495 58.522 59.018 -0.001 0.000 1.903 482 C CB -0.455 27.282 27.740 -0.004 0.000 2.704 482 C HN 0.357 nan 8.230 nan 0.000 0.629 483 I N 4.348 124.910 120.570 -0.012 0.000 2.452 483 I HA 0.133 4.303 4.170 0.001 0.000 0.287 483 I C 0.145 176.245 176.117 -0.028 0.000 1.079 483 I CA 0.457 61.747 61.300 -0.017 0.000 1.387 483 I CB 0.202 38.194 38.000 -0.014 0.000 1.404 483 I HN 0.405 nan 8.210 nan 0.000 0.522 484 I N 6.714 127.265 120.570 -0.033 0.000 2.316 484 I HA 0.177 4.347 4.170 0.001 0.000 0.286 484 I C 0.082 176.172 176.117 -0.044 0.000 1.107 484 I CA -0.308 60.961 61.300 -0.051 0.000 1.219 484 I CB -0.356 37.606 38.000 -0.063 0.000 1.455 484 I HN 0.578 nan 8.210 nan 0.000 0.498 485 D N 4.897 125.273 120.400 -0.041 0.000 2.589 485 D HA 0.212 4.853 4.640 0.001 0.000 0.268 485 D C 0.967 177.244 176.300 -0.038 0.000 1.182 485 D CA -0.570 53.410 54.000 -0.032 0.000 1.087 485 D CB 1.077 41.864 40.800 -0.023 0.000 1.186 485 D HN 0.143 nan 8.370 nan 0.000 0.620 486 K N -1.090 119.293 120.400 -0.028 0.000 2.062 486 K HA -0.022 4.299 4.320 0.001 0.000 0.205 486 K C 1.916 178.496 176.600 -0.033 0.000 1.051 486 K CA 0.917 57.188 56.287 -0.028 0.000 0.941 486 K CB -0.182 32.309 32.500 -0.016 0.000 0.719 486 K HN 0.350 nan 8.250 nan 0.000 0.440 487 I N 0.789 121.341 120.570 -0.029 0.000 2.339 487 I HA -0.112 4.058 4.170 0.001 0.000 0.245 487 I C 2.068 178.161 176.117 -0.041 0.000 1.096 487 I CA 1.099 62.381 61.300 -0.030 0.000 1.408 487 I CB -0.231 37.756 38.000 -0.022 0.000 1.092 487 I HN -0.022 nan 8.210 nan 0.000 0.423 488 R N 0.396 120.871 120.500 -0.043 0.000 2.280 488 R HA 0.004 4.345 4.340 0.001 0.000 0.207 488 R C 2.182 178.436 176.300 -0.077 0.000 1.043 488 R CA 0.294 56.364 56.100 -0.050 0.000 1.006 488 R CB -0.366 29.910 30.300 -0.039 0.000 0.885 488 R HN 0.290 nan 8.270 nan 0.000 0.467 489 R N 0.985 121.428 120.500 -0.094 0.000 2.165 489 R HA -0.241 4.100 4.340 0.001 0.000 0.254 489 R C 2.019 178.207 176.300 -0.187 0.000 1.153 489 R CA 1.895 57.904 56.100 -0.152 0.000 0.971 489 R CB -0.163 30.053 30.300 -0.140 0.000 0.878 489 R HN 0.132 nan 8.270 nan 0.000 0.449 490 K N -0.404 119.920 120.400 -0.127 0.000 2.243 490 K HA -0.028 4.292 4.320 0.001 0.000 0.201 490 K C 1.529 178.071 176.600 -0.095 0.000 1.051 490 K CA 0.805 57.026 56.287 -0.110 0.000 0.970 490 K CB 0.174 32.635 32.500 -0.064 0.000 0.755 490 K HN 0.111 nan 8.250 nan 0.000 0.465 491 N N 0.133 118.785 118.700 -0.079 0.000 2.043 491 N HA -0.159 4.581 4.740 0.001 0.000 0.193 491 N C 0.358 175.829 175.510 -0.066 0.000 1.037 491 N CA 0.940 53.955 53.050 -0.057 0.000 0.851 491 N CB -0.144 38.318 38.487 -0.043 0.000 1.027 491 N HN 0.093 nan 8.380 nan 0.000 0.422 492 C N 1.224 120.471 119.300 -0.089 0.000 2.653 492 C HA 0.415 4.875 4.460 0.001 0.000 0.291 492 C C -1.687 173.223 174.990 -0.133 0.000 1.064 492 C CA -1.759 57.212 59.018 -0.079 0.000 1.469 492 C CB 0.432 28.153 27.740 -0.032 0.000 1.861 492 C HN 0.241 nan 8.230 nan 0.000 0.434 493 P HA -0.061 nan 4.420 nan 0.000 0.220 493 P C 1.466 178.710 177.300 -0.093 0.000 1.148 493 P CA 1.646 64.534 63.100 -0.354 0.000 0.803 493 P CB 0.195 31.328 31.700 -0.945 0.000 0.782 494 A N -0.674 122.168 122.820 0.037 0.000 1.845 494 A HA -0.225 4.095 4.320 0.001 0.000 0.215 494 A C 2.407 180.143 177.584 0.254 0.000 1.195 494 A CA 1.896 54.115 52.037 0.304 0.000 0.616 494 A CB -1.670 17.477 19.000 0.246 0.000 0.832 494 A HN 0.216 nan 8.150 nan 0.000 0.443 495 C N -1.241 118.136 119.300 0.129 0.000 2.422 495 C HA -0.024 4.436 4.460 0.001 0.000 0.279 495 C C 2.811 177.846 174.990 0.076 0.000 1.305 495 C CA 1.101 60.172 59.018 0.087 0.000 1.757 495 C CB -1.375 26.386 27.740 0.036 0.000 1.962 495 C HN 0.693 nan 8.230 nan 0.000 0.499 496 R N -0.556 119.968 120.500 0.039 0.000 2.081 496 R HA -0.170 4.170 4.340 0.001 0.000 0.235 496 R C 2.253 178.684 176.300 0.219 0.000 1.131 496 R CA 1.716 57.797 56.100 -0.031 0.000 0.960 496 R CB -0.527 29.545 30.300 -0.379 0.000 0.856 496 R HN 0.620 nan 8.270 nan 0.000 0.436 497 Y N 1.315 121.813 120.300 0.330 0.000 2.263 497 Y HA -0.146 4.405 4.550 0.001 0.000 0.292 497 Y C 2.443 178.483 175.900 0.233 0.000 1.130 497 Y CA 1.817 60.179 58.100 0.437 0.000 1.179 497 Y CB -0.229 38.496 38.460 0.442 0.000 0.998 497 Y HN 0.013 nan 8.280 nan 0.000 0.532 498 R N 0.681 121.254 120.500 0.121 0.000 2.091 498 R HA -0.180 4.160 4.340 0.001 0.000 0.238 498 R C 2.156 178.422 176.300 -0.056 0.000 1.136 498 R CA 1.976 58.068 56.100 -0.013 0.000 0.959 498 R CB -0.240 30.097 30.300 0.061 0.000 0.856 498 R HN 0.257 nan 8.270 nan 0.000 0.437 499 K N -0.124 120.274 120.400 -0.004 0.000 2.097 499 K HA -0.120 4.201 4.320 0.001 0.000 0.206 499 K C 2.207 178.780 176.600 -0.044 0.000 1.049 499 K CA 1.458 57.735 56.287 -0.018 0.000 0.933 499 K CB -0.132 32.367 32.500 -0.002 0.000 0.717 499 K HN 0.301 nan 8.250 nan 0.000 0.442 500 C N 0.721 120.007 119.300 -0.023 0.000 2.432 500 C HA -0.105 4.355 4.460 0.001 0.000 0.277 500 C C 2.501 177.366 174.990 -0.207 0.000 1.249 500 C CA 0.353 59.328 59.018 -0.072 0.000 1.725 500 C CB -0.662 27.167 27.740 0.148 0.000 2.028 500 C HN 0.387 nan 8.230 nan 0.000 0.477 501 L N 0.467 121.543 121.223 -0.245 0.000 2.017 501 L HA -0.152 4.188 4.340 0.001 0.000 0.208 501 L C 2.525 179.312 176.870 -0.140 0.000 1.073 501 L CA 1.680 56.386 54.840 -0.223 0.000 0.745 501 L CB -1.374 40.512 42.059 -0.288 0.000 0.894 501 L HN 0.423 nan 8.230 nan 0.000 0.432 502 Q N -1.416 118.318 119.800 -0.109 0.000 2.170 502 Q HA -0.141 4.199 4.340 0.001 0.000 0.203 502 Q C 1.991 177.951 176.000 -0.066 0.000 0.976 502 Q CA 1.558 57.320 55.803 -0.068 0.000 0.858 502 Q CB -0.057 28.653 28.738 -0.047 0.000 0.907 502 Q HN 0.551 nan 8.270 nan 0.000 0.433 503 A N -1.090 121.680 122.820 -0.083 0.000 2.169 503 A HA 0.252 4.572 4.320 0.001 0.000 0.212 503 A C 1.395 178.924 177.584 -0.092 0.000 1.153 503 A CA 0.954 52.946 52.037 -0.076 0.000 0.756 503 A CB -0.049 18.908 19.000 -0.072 0.000 0.813 503 A HN 0.514 nan 8.150 nan 0.000 0.471 504 G N -1.735 106.995 108.800 -0.116 0.000 2.168 504 G HA2 -0.180 3.781 3.960 0.001 0.000 0.197 504 G HA3 -0.180 3.781 3.960 0.001 0.000 0.197 504 G C 0.150 174.959 174.900 -0.151 0.000 0.997 504 G CA -0.041 44.996 45.100 -0.105 0.000 0.658 504 G HN 0.323 nan 8.290 nan 0.000 0.513 505 M N 1.609 121.030 119.600 -0.298 0.000 2.248 505 M HA 0.340 4.820 4.480 0.001 0.000 0.345 505 M C 0.364 176.463 176.300 -0.336 0.000 1.243 505 M CA 0.356 55.350 55.300 -0.510 0.000 1.090 505 M CB 0.268 32.127 32.600 -1.234 0.000 1.683 505 M HN 0.550 nan 8.290 nan 0.000 0.450 506 N N 3.354 122.018 118.700 -0.061 0.000 2.405 506 N HA 0.283 5.024 4.740 0.001 0.000 0.274 506 N C -0.425 175.250 175.510 0.275 0.000 1.170 506 N CA -0.773 52.388 53.050 0.185 0.000 0.848 506 N CB 1.155 39.709 38.487 0.112 0.000 1.629 506 N HN 0.676 nan 8.380 nan 0.000 0.481 507 L N -0.288 121.078 121.223 0.239 0.000 2.291 507 L HA 0.039 4.379 4.340 0.001 0.000 0.214 507 L C 0.642 177.652 176.870 0.233 0.000 1.120 507 L CA 0.993 55.957 54.840 0.205 0.000 0.799 507 L CB -0.120 41.974 42.059 0.057 0.000 0.925 507 L HN 0.518 nan 8.230 nan 0.000 0.446 508 E N 0.313 120.610 120.200 0.161 0.000 2.349 508 E HA 0.163 4.513 4.350 0.001 0.000 0.201 508 E C 1.568 178.230 176.600 0.104 0.000 1.087 508 E CA 0.183 56.654 56.400 0.117 0.000 1.128 508 E CB 0.483 30.230 29.700 0.079 0.000 1.188 508 E HN 0.236 nan 8.360 nan 0.000 0.445 509 A N 1.124 124.026 122.820 0.136 0.000 1.892 509 A HA -0.162 4.158 4.320 0.001 0.000 0.218 509 A C 1.905 179.520 177.584 0.052 0.000 1.188 509 A CA 2.064 54.154 52.037 0.088 0.000 0.631 509 A CB -0.351 18.707 19.000 0.098 0.000 0.822 509 A HN 0.350 nan 8.150 nan 0.000 0.447 510 R N 0.000 120.534 120.500 0.056 0.000 2.786 510 R HA 0.000 4.340 4.340 0.001 0.000 0.208 510 R CA 0.000 56.120 56.100 0.033 0.000 0.921 510 R CB 0.000 30.313 30.300 0.022 0.000 0.687 510 R HN 0.000 nan 8.270 nan 0.000 0.535