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 1r4r_1_A DATA FIRST_RESID 438 DATA SEQUENCE RPCLVCSDEA 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 R HA 0.000 nan 4.340 nan 0.000 0.000 438 R C 0.000 176.275 176.300 -0.041 0.000 0.000 438 R CA 0.000 56.079 56.100 -0.035 0.000 0.000 438 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 439 P HA -0.013 nan 4.420 nan 0.000 0.266 439 P C -1.322 175.946 177.300 -0.055 0.000 1.215 439 P CA 0.016 63.087 63.100 -0.048 0.000 0.763 439 P CB 0.106 31.782 31.700 -0.040 0.000 0.806 440 C N 2.727 121.987 119.300 -0.066 0.000 2.039 440 C HA -0.284 nan 4.460 nan 0.000 0.250 440 C C 1.222 176.171 174.990 -0.069 0.000 0.845 440 C CA -0.274 58.702 59.018 -0.071 0.000 3.028 440 C CB -0.815 26.884 27.740 -0.067 0.000 1.739 440 C HN 0.332 8.519 8.230 -0.072 0.000 0.311 441 L N 6.266 127.446 121.223 -0.070 0.000 2.713 441 L HA -0.095 nan 4.340 nan 0.000 0.245 441 L C -0.210 176.611 176.870 -0.082 0.000 1.169 441 L CA 1.544 56.343 54.840 -0.068 0.000 0.962 441 L CB -0.893 41.127 42.059 -0.064 0.000 1.161 441 L HN 0.222 8.408 8.230 -0.072 0.000 0.427 442 V N -2.421 117.439 119.914 -0.090 0.000 3.103 442 V HA 0.108 nan 4.120 nan 0.000 0.229 442 V C -0.112 175.915 176.094 -0.112 0.000 1.304 442 V CA 2.019 64.253 62.300 -0.110 0.000 1.298 442 V CB 2.450 34.197 31.823 -0.128 0.000 1.093 442 V HN -0.330 7.674 8.190 -0.085 0.135 0.489 443 C N -3.025 116.214 119.300 -0.101 0.000 3.491 443 C HA 0.385 nan 4.460 nan 0.000 0.298 443 C C -0.007 174.940 174.990 -0.071 0.000 1.424 443 C CA -1.823 57.137 59.018 -0.097 0.000 1.772 443 C CB 0.457 28.132 27.740 -0.109 0.000 2.447 443 C HN -0.091 8.084 8.230 -0.092 0.000 0.670 444 S N -0.921 114.742 115.700 -0.063 0.000 3.146 444 S HA -0.377 nan 4.470 nan 0.000 0.285 444 S C -0.508 174.066 174.600 -0.044 0.000 1.293 444 S CA 2.037 60.207 58.200 -0.050 0.000 1.137 444 S CB -1.044 62.128 63.200 -0.046 0.000 1.357 444 S HN -0.089 8.181 8.310 -0.067 0.000 0.678 445 D N 0.502 120.875 120.400 -0.045 0.000 2.423 445 D HA 0.085 nan 4.640 nan 0.000 0.255 445 D C -0.555 175.725 176.300 -0.034 0.000 1.174 445 D CA -1.146 52.833 54.000 -0.035 0.000 1.008 445 D CB 1.711 42.491 40.800 -0.033 0.000 1.101 445 D HN -0.694 7.568 8.370 -0.053 0.076 0.516 446 E N -0.888 119.296 120.200 -0.026 0.000 2.383 446 E HA -0.170 nan 4.350 nan 0.000 0.257 446 E C -0.929 175.651 176.600 -0.034 0.000 1.079 446 E CA 0.346 56.731 56.400 -0.026 0.000 0.934 446 E CB 0.038 29.729 29.700 -0.016 0.000 0.978 446 E HN 0.157 8.505 8.360 -0.020 0.000 0.462 447 A N 4.799 127.587 122.820 -0.052 0.000 2.388 447 A HA 0.114 nan 4.320 nan 0.000 0.257 447 A C 0.292 177.821 177.584 -0.090 0.000 1.095 447 A CA -0.143 51.842 52.037 -0.087 0.000 0.791 447 A CB 0.878 19.813 19.000 -0.108 0.000 1.029 447 A HN 0.026 8.147 8.150 -0.049 0.000 0.489 448 S N 2.171 117.791 115.700 -0.134 0.000 2.478 448 S HA 0.070 nan 4.470 nan 0.000 0.222 448 S C 0.581 175.108 174.600 -0.122 0.000 1.008 448 S CA 0.544 58.699 58.200 -0.074 0.000 0.928 448 S CB 1.090 64.322 63.200 0.054 0.000 0.781 448 S HN 0.488 8.588 8.310 -0.193 0.095 0.518 449 G N 0.822 109.440 108.800 -0.303 0.000 2.337 449 G HA2 -0.189 nan 3.960 nan 0.000 0.310 449 G HA3 -0.189 nan 3.960 nan 0.000 0.310 449 G C -2.006 172.713 174.900 -0.303 0.000 1.534 449 G CA -0.421 44.559 45.100 -0.199 0.000 0.982 449 G HN -0.863 7.138 8.290 -0.441 0.025 0.672 450 C N 0.993 120.245 119.300 -0.079 0.000 2.298 450 C HA -0.173 nan 4.460 nan 0.000 0.395 450 C C -0.247 174.871 174.990 0.213 0.000 1.526 450 C CA 0.663 59.688 59.018 0.012 0.000 1.458 450 C CB -2.133 25.631 27.740 0.039 0.000 2.506 450 C HN 0.099 8.303 8.230 -0.045 0.000 0.604 451 H N 6.298 125.427 119.070 0.098 0.000 2.600 451 H HA 0.212 nan 4.556 nan 0.000 0.357 451 H C -0.756 174.760 175.328 0.313 0.000 1.106 451 H CA -1.845 54.327 56.048 0.205 0.000 1.193 451 H CB 1.692 31.639 29.762 0.308 0.000 1.594 451 H HN 0.347 8.606 8.280 0.161 0.118 0.526 452 Y N 1.979 122.381 120.300 0.169 0.000 4.047 452 Y HA -0.492 nan 4.550 nan 0.000 0.213 452 Y C 0.155 176.099 175.900 0.073 0.000 1.112 452 Y CA 0.767 58.950 58.100 0.138 0.000 1.644 452 Y CB -2.423 36.175 38.460 0.230 0.000 1.519 452 Y HN 0.806 9.062 8.280 -0.040 0.000 0.624 453 G N -5.330 103.568 108.800 0.163 0.000 2.278 453 G HA2 -0.412 nan 3.960 nan 0.000 0.210 453 G HA3 -0.412 nan 3.960 nan 0.000 0.210 453 G C -0.927 174.000 174.900 0.046 0.000 1.000 453 G CA -0.289 44.861 45.100 0.084 0.000 0.635 453 G HN 0.083 8.415 8.290 0.162 0.055 0.495 454 V N 1.374 121.316 119.914 0.047 0.000 2.876 454 V HA 0.258 nan 4.120 nan 0.000 0.312 454 V C -0.702 175.385 176.094 -0.011 0.000 1.085 454 V CA -1.367 60.931 62.300 -0.004 0.000 0.945 454 V CB 3.482 35.274 31.823 -0.050 0.000 1.017 454 V HN 0.056 8.218 8.190 0.095 0.085 0.428 455 L N 6.465 127.661 121.223 -0.045 0.000 2.584 455 L HA -0.005 nan 4.340 nan 0.000 0.272 455 L C -0.903 175.905 176.870 -0.103 0.000 1.195 455 L CA 1.259 56.047 54.840 -0.087 0.000 0.920 455 L CB 0.013 42.028 42.059 -0.074 0.000 1.173 455 L HN 0.385 8.590 8.230 -0.040 0.000 0.489 456 T N 0.067 114.518 114.554 -0.172 0.000 2.843 456 T HA 0.473 nan 4.350 nan 0.000 0.302 456 T C -0.648 173.961 174.700 -0.152 0.000 1.232 456 T CA -1.842 60.188 62.100 -0.117 0.000 1.009 456 T CB 3.301 72.165 68.868 -0.008 0.000 1.254 456 T HN -0.451 7.608 8.240 -0.302 0.000 0.504 457 C N -0.991 118.281 119.300 -0.046 0.000 2.641 457 C HA 0.616 nan 4.460 nan 0.000 0.318 457 C C 1.471 176.522 174.990 0.103 0.000 1.490 457 C CA -1.082 57.933 59.018 -0.005 0.000 2.260 457 C CB 1.142 28.882 27.740 0.001 0.000 2.103 457 C HN 0.341 8.552 8.230 -0.031 0.000 0.641 458 G N -1.207 107.668 108.800 0.125 0.000 2.394 458 G HA2 -0.323 nan 3.960 nan 0.000 0.215 458 G HA3 -0.323 nan 3.960 nan 0.000 0.215 458 G C 0.373 175.374 174.900 0.169 0.000 1.165 458 G CA 2.298 47.514 45.100 0.194 0.000 0.784 458 G HN 0.759 9.096 8.290 0.079 0.000 0.535 459 S N 1.957 117.725 115.700 0.112 0.000 2.378 459 S HA -0.389 nan 4.470 nan 0.000 0.221 459 S C 2.017 176.700 174.600 0.138 0.000 1.037 459 S CA 4.000 62.262 58.200 0.104 0.000 1.069 459 S CB -0.537 62.696 63.200 0.056 0.000 1.006 459 S HN -0.419 7.942 8.310 0.085 0.000 0.423 460 C N 1.424 120.782 119.300 0.097 0.000 2.396 460 C HA -0.394 nan 4.460 nan 0.000 0.279 460 C C 1.984 177.094 174.990 0.200 0.000 1.229 460 C CA 3.821 62.900 59.018 0.101 0.000 1.801 460 C CB -1.779 25.975 27.740 0.024 0.000 2.050 460 C HN -0.337 7.926 8.230 0.055 0.000 0.491 461 K N 0.486 121.031 120.400 0.241 0.000 1.965 461 K HA -0.364 nan 4.320 nan 0.000 0.218 461 K C 1.819 178.498 176.600 0.131 0.000 1.048 461 K CA 3.730 60.165 56.287 0.248 0.000 0.960 461 K CB -0.315 32.380 32.500 0.324 0.000 0.732 461 K HN -0.668 7.605 8.250 0.255 0.130 0.444 462 V N -1.764 118.242 119.914 0.154 0.000 2.250 462 V HA -0.436 nan 4.120 nan 0.000 0.250 462 V C 1.833 177.991 176.094 0.107 0.000 1.060 462 V CA 3.063 65.430 62.300 0.111 0.000 1.030 462 V CB -1.261 30.627 31.823 0.108 0.000 0.643 462 V HN -0.660 7.634 8.190 0.175 0.000 0.445 463 F N 1.748 121.713 119.950 0.025 0.000 2.063 463 F HA -0.518 nan 4.527 nan 0.000 0.298 463 F C 1.105 176.915 175.800 0.018 0.000 1.109 463 F CA 3.514 61.522 58.000 0.014 0.000 1.212 463 F CB 0.198 39.208 39.000 0.017 0.000 0.973 463 F HN -0.416 8.066 8.300 0.303 0.000 0.480 464 F N -2.415 117.650 119.950 0.192 0.000 2.407 464 F HA -0.289 nan 4.527 nan 0.000 0.299 464 F C 1.359 177.064 175.800 -0.159 0.000 1.097 464 F CA 2.545 60.573 58.000 0.046 0.000 1.422 464 F CB 0.175 39.179 39.000 0.006 0.000 1.067 464 F HN -0.153 8.436 8.300 0.481 0.000 0.539 465 K N 0.317 120.537 120.400 -0.301 0.000 2.044 465 K HA -0.269 nan 4.320 nan 0.000 0.204 465 K C 2.024 178.478 176.600 -0.244 0.000 1.049 465 K CA 3.231 59.336 56.287 -0.303 0.000 0.945 465 K CB 0.006 32.461 32.500 -0.075 0.000 0.724 465 K HN -0.282 7.741 8.250 -0.126 0.152 0.440 466 R N -1.875 118.518 120.500 -0.179 0.000 2.092 466 R HA -0.306 nan 4.340 nan 0.000 0.231 466 R C 1.707 177.916 176.300 -0.153 0.000 1.119 466 R CA 2.595 58.616 56.100 -0.132 0.000 0.970 466 R CB -0.107 30.144 30.300 -0.082 0.000 0.864 466 R HN 0.243 8.428 8.270 -0.143 0.000 0.440 467 A N -2.542 120.051 122.820 -0.379 0.000 1.851 467 A HA -0.159 nan 4.320 nan 0.000 0.216 467 A C 1.859 179.223 177.584 -0.366 0.000 1.195 467 A CA 2.771 54.511 52.037 -0.494 0.000 0.622 467 A CB -0.104 18.410 19.000 -0.811 0.000 0.831 467 A HN -0.119 7.657 8.150 -0.451 0.104 0.444 468 V N -1.950 117.691 119.914 -0.455 0.000 2.233 468 V HA -0.354 nan 4.120 nan 0.000 0.247 468 V C 2.376 178.356 176.094 -0.191 0.000 1.050 468 V CA 3.297 65.391 62.300 -0.343 0.000 1.010 468 V CB -0.460 31.067 31.823 -0.495 0.000 0.637 468 V HN -0.602 7.247 8.190 -0.568 0.000 0.444 469 E N -3.577 116.519 120.200 -0.173 0.000 2.365 469 E HA 0.036 nan 4.350 nan 0.000 0.188 469 E C -0.055 176.472 176.600 -0.121 0.000 1.102 469 E CA -0.501 55.830 56.400 -0.115 0.000 0.927 469 E CB -1.039 28.607 29.700 -0.089 0.000 1.073 469 E HN -0.412 7.821 8.360 -0.213 0.000 0.467 470 G N -1.176 107.548 108.800 -0.125 0.000 2.590 470 G HA2 0.214 nan 3.960 nan 0.000 0.310 470 G HA3 0.214 nan 3.960 nan 0.000 0.310 470 G C -1.990 172.622 174.900 -0.480 0.000 1.347 470 G CA -0.800 44.137 45.100 -0.272 0.000 0.963 470 G HN -0.696 7.428 8.290 -0.099 0.106 0.494 471 Q N 3.588 123.070 119.800 -0.529 0.000 2.255 471 Q HA -0.188 nan 4.340 nan 0.000 0.280 471 Q C -0.933 174.612 176.000 -0.758 0.000 1.068 471 Q CA 1.175 56.711 55.803 -0.444 0.000 0.911 471 Q CB 0.202 28.755 28.738 -0.307 0.000 1.157 471 Q HN 0.400 8.407 8.270 -0.438 0.000 0.380 472 H N 4.687 123.582 119.070 -0.291 0.000 2.933 472 H HA 0.266 nan 4.556 nan 0.000 0.310 472 H C -1.380 173.738 175.328 -0.350 0.000 1.351 472 H CA -0.676 55.098 56.048 -0.457 0.000 1.137 472 H CB 2.701 31.957 29.762 -0.843 0.000 1.853 472 H HN 0.082 8.226 8.280 -0.227 0.000 0.539 473 N N 0.471 119.024 118.700 -0.244 0.000 2.732 473 N HA -0.043 nan 4.740 nan 0.000 0.230 473 N C -1.774 173.682 175.510 -0.089 0.000 1.487 473 N CA 0.653 53.633 53.050 -0.116 0.000 0.765 473 N CB 0.822 39.267 38.487 -0.069 0.000 1.384 473 N HN 0.155 8.285 8.380 -0.416 0.000 0.530 474 Y N 0.945 121.262 120.300 0.029 0.000 2.480 474 Y HA -0.048 nan 4.550 nan 0.000 0.341 474 Y C -0.714 175.217 175.900 0.051 0.000 1.031 474 Y CA -0.099 58.014 58.100 0.022 0.000 1.295 474 Y CB 0.039 38.502 38.460 0.005 0.000 1.162 474 Y HN -0.125 8.128 8.280 -0.045 0.000 0.523 475 L N 4.516 125.862 121.223 0.204 0.000 2.356 475 L HA 0.259 nan 4.340 nan 0.000 0.277 475 L C -0.634 176.302 176.870 0.111 0.000 0.996 475 L CA -0.838 54.081 54.840 0.131 0.000 0.822 475 L CB 1.800 43.911 42.059 0.086 0.000 1.256 475 L HN -0.006 8.349 8.230 0.209 0.000 0.413 476 C N 6.638 125.992 119.300 0.091 0.000 2.604 476 C HA 0.151 nan 4.460 nan 0.000 0.396 476 C C 0.606 175.626 174.990 0.050 0.000 1.282 476 C CA -0.207 58.850 59.018 0.065 0.000 2.292 476 C CB 0.858 28.630 27.740 0.053 0.000 2.633 476 C HN 0.516 8.801 8.230 0.092 0.000 0.620 477 A N 6.544 129.387 122.820 0.039 0.000 2.574 477 A HA 0.328 nan 4.320 nan 0.000 0.283 477 A C -0.805 176.793 177.584 0.022 0.000 1.270 477 A CA -0.172 51.884 52.037 0.031 0.000 0.945 477 A CB 0.329 19.346 19.000 0.030 0.000 1.127 477 A HN 0.665 8.837 8.150 0.036 0.000 0.522 478 G N -1.122 107.690 108.800 0.021 0.000 3.382 478 G HA2 0.364 nan 3.960 nan 0.000 0.183 478 G HA3 0.364 nan 3.960 nan 0.000 0.183 478 G C -0.868 174.041 174.900 0.014 0.000 1.246 478 G CA 0.236 45.344 45.100 0.014 0.000 0.828 478 G HN -0.733 7.496 8.290 0.026 0.076 0.728 479 R N -0.292 120.215 120.500 0.011 0.000 2.668 479 R HA 0.197 nan 4.340 nan 0.000 0.435 479 R C -0.543 175.763 176.300 0.009 0.000 1.059 479 R CA -0.683 55.423 56.100 0.010 0.000 1.073 479 R CB 0.466 30.769 30.300 0.006 0.000 1.401 479 R HN 0.179 8.453 8.270 0.008 0.000 0.590 480 N N 0.312 119.019 118.700 0.012 0.000 2.738 480 N HA -0.362 nan 4.740 nan 0.000 0.249 480 N C -0.925 174.584 175.510 -0.001 0.000 1.047 480 N CA 1.270 54.326 53.050 0.010 0.000 0.707 480 N CB -0.602 37.893 38.487 0.014 0.000 0.937 480 N HN 0.143 8.532 8.380 0.016 0.000 0.545 481 D N -5.920 114.477 120.400 -0.005 0.000 2.740 481 D HA 0.141 nan 4.640 nan 0.000 0.305 481 D C 0.035 176.325 176.300 -0.017 0.000 1.583 481 D CA -0.305 53.687 54.000 -0.012 0.000 0.790 481 D CB -0.824 39.970 40.800 -0.010 0.000 1.187 481 D HN -0.041 8.328 8.370 -0.002 0.000 0.447 482 C N 0.792 120.081 119.300 -0.018 0.000 2.679 482 C HA -0.112 nan 4.460 nan 0.000 0.417 482 C C -0.167 174.803 174.990 -0.033 0.000 1.302 482 C CA 1.100 60.104 59.018 -0.023 0.000 1.973 482 C CB 0.313 28.039 27.740 -0.023 0.000 2.715 482 C HN -0.356 7.865 8.230 -0.015 0.000 0.628 483 I N 2.135 122.685 120.570 -0.033 0.000 2.519 483 I HA 0.041 nan 4.170 nan 0.000 0.287 483 I C -0.690 175.397 176.117 -0.050 0.000 1.047 483 I CA -1.035 60.242 61.300 -0.038 0.000 1.381 483 I CB 0.651 38.633 38.000 -0.030 0.000 1.417 483 I HN 0.096 8.290 8.210 -0.027 0.000 0.540 484 I N 6.408 126.942 120.570 -0.060 0.000 2.497 484 I HA 0.077 nan 4.170 nan 0.000 0.284 484 I C -2.088 173.985 176.117 -0.074 0.000 1.060 484 I CA -0.666 60.587 61.300 -0.079 0.000 1.071 484 I CB 2.456 40.391 38.000 -0.109 0.000 1.216 484 I HN 0.109 8.285 8.210 -0.057 0.000 0.442 485 D N 4.406 124.766 120.400 -0.066 0.000 2.784 485 D HA 0.225 nan 4.640 nan 0.000 0.256 485 D C -0.438 175.827 176.300 -0.058 0.000 1.129 485 D CA -1.106 52.860 54.000 -0.056 0.000 1.102 485 D CB 2.385 43.161 40.800 -0.041 0.000 1.330 485 D HN -0.183 8.148 8.370 -0.065 0.000 0.626 486 K N -0.046 120.327 120.400 -0.044 0.000 2.009 486 K HA -0.246 nan 4.320 nan 0.000 0.210 486 K C 1.622 178.202 176.600 -0.034 0.000 1.049 486 K CA 3.061 59.326 56.287 -0.037 0.000 0.929 486 K CB 0.262 32.747 32.500 -0.026 0.000 0.714 486 K HN 0.156 8.383 8.250 -0.039 0.000 0.440 487 I N -3.331 117.222 120.570 -0.028 0.000 2.277 487 I HA -0.204 nan 4.170 nan 0.000 0.243 487 I C 1.091 177.192 176.117 -0.027 0.000 1.094 487 I CA 2.078 63.365 61.300 -0.022 0.000 1.393 487 I CB -0.312 37.678 38.000 -0.016 0.000 1.078 487 I HN -0.379 7.815 8.210 -0.027 0.000 0.417 488 R N -2.022 118.458 120.500 -0.033 0.000 2.328 488 R HA -0.272 nan 4.340 nan 0.000 0.207 488 R C 1.280 177.548 176.300 -0.054 0.000 1.056 488 R CA 2.121 58.200 56.100 -0.037 0.000 1.016 488 R CB -0.662 29.616 30.300 -0.037 0.000 0.872 488 R HN 0.030 8.279 8.270 -0.034 0.000 0.471 489 R N -2.832 117.626 120.500 -0.071 0.000 2.073 489 R HA -0.203 nan 4.340 nan 0.000 0.229 489 R C 1.103 177.341 176.300 -0.104 0.000 1.120 489 R CA 2.058 58.089 56.100 -0.115 0.000 0.967 489 R CB -0.683 29.529 30.300 -0.147 0.000 0.862 489 R HN -0.642 7.518 8.270 -0.062 0.072 0.436 490 K N -2.108 118.261 120.400 -0.052 0.000 2.152 490 K HA -0.201 nan 4.320 nan 0.000 0.206 490 K C 1.252 177.853 176.600 0.002 0.000 1.048 490 K CA 1.852 58.133 56.287 -0.010 0.000 0.933 490 K CB -0.340 32.166 32.500 0.010 0.000 0.721 490 K HN -0.241 7.983 8.250 -0.044 0.000 0.447 491 N N -0.674 118.019 118.700 -0.012 0.000 2.004 491 N HA -0.195 nan 4.740 nan 0.000 0.196 491 N C 0.260 175.774 175.510 0.007 0.000 1.080 491 N CA 1.969 55.018 53.050 -0.001 0.000 0.881 491 N CB 0.113 38.593 38.487 -0.010 0.000 1.073 491 N HN -0.125 8.223 8.380 -0.022 0.018 0.439 492 C N 2.399 121.690 119.300 -0.013 0.000 2.256 492 C HA 0.431 nan 4.460 nan 0.000 0.333 492 C C -1.270 173.702 174.990 -0.029 0.000 1.183 492 C CA -3.428 55.587 59.018 -0.004 0.000 1.692 492 C CB -0.894 26.844 27.740 -0.004 0.000 2.274 492 C HN 0.230 8.441 8.230 -0.031 0.000 0.509 493 P HA -0.087 nan 4.420 nan 0.000 0.218 493 P C 0.177 177.406 177.300 -0.119 0.000 1.152 493 P CA 2.498 65.536 63.100 -0.104 0.000 0.826 493 P CB 0.338 31.804 31.700 -0.390 0.000 0.790 494 A N -2.375 120.439 122.820 -0.010 0.000 1.883 494 A HA -0.263 nan 4.320 nan 0.000 0.217 494 A C 2.309 179.959 177.584 0.109 0.000 1.186 494 A CA 2.954 55.066 52.037 0.125 0.000 0.624 494 A CB -1.002 18.094 19.000 0.160 0.000 0.822 494 A HN 0.281 8.453 8.150 0.037 0.000 0.444 495 C N -2.395 116.930 119.300 0.041 0.000 2.489 495 C HA -0.210 nan 4.460 nan 0.000 0.279 495 C C 1.979 176.950 174.990 -0.031 0.000 1.266 495 C CA 3.364 62.384 59.018 0.003 0.000 1.707 495 C CB -1.540 26.189 27.740 -0.019 0.000 2.059 495 C HN -0.627 7.620 8.230 0.028 0.000 0.481 496 R N 0.128 120.578 120.500 -0.084 0.000 2.096 496 R HA -0.406 nan 4.340 nan 0.000 0.240 496 R C 1.980 178.238 176.300 -0.071 0.000 1.139 496 R CA 3.475 59.445 56.100 -0.217 0.000 0.952 496 R CB -0.311 29.663 30.300 -0.543 0.000 0.854 496 R HN -0.438 7.782 8.270 -0.083 0.000 0.436 497 Y N -0.918 119.436 120.300 0.091 0.000 2.200 497 Y HA -0.296 nan 4.550 nan 0.000 0.290 497 Y C 0.970 176.963 175.900 0.155 0.000 1.137 497 Y CA 2.752 61.045 58.100 0.322 0.000 1.163 497 Y CB -0.154 38.462 38.460 0.261 0.000 0.988 497 Y HN 0.124 8.581 8.280 0.296 0.000 0.518 498 R N -2.379 118.058 120.500 -0.105 0.000 2.193 498 R HA -0.294 nan 4.340 nan 0.000 0.229 498 R C 2.285 178.476 176.300 -0.182 0.000 1.110 498 R CA 2.753 58.731 56.100 -0.203 0.000 0.988 498 R CB -0.106 30.159 30.300 -0.059 0.000 0.871 498 R HN -0.397 7.841 8.270 0.073 0.075 0.458 499 K N -0.020 120.297 120.400 -0.138 0.000 2.137 499 K HA -0.036 nan 4.320 nan 0.000 0.202 499 K C 0.921 177.416 176.600 -0.175 0.000 1.052 499 K CA 2.682 58.886 56.287 -0.138 0.000 0.961 499 K CB 0.504 32.927 32.500 -0.128 0.000 0.741 499 K HN 0.095 8.111 8.250 -0.099 0.174 0.452 500 C N -0.199 119.001 119.300 -0.168 0.000 2.389 500 C HA 0.067 nan 4.460 nan 0.000 0.416 500 C C -0.538 174.227 174.990 -0.375 0.000 1.304 500 C CA 0.868 59.725 59.018 -0.269 0.000 1.675 500 C CB -2.817 24.926 27.740 0.005 0.000 1.989 500 C HN -0.107 7.962 8.230 -0.096 0.103 0.591 501 L N -1.347 119.700 121.223 -0.292 0.000 2.824 501 L HA 0.204 nan 4.340 nan 0.000 0.284 501 L C 1.063 177.839 176.870 -0.156 0.000 1.031 501 L CA 1.637 56.339 54.840 -0.231 0.000 1.226 501 L CB 1.064 42.922 42.059 -0.336 0.000 2.283 501 L HN -0.255 7.710 8.230 -0.243 0.120 0.569 502 Q N -0.284 119.426 119.800 -0.150 0.000 2.123 502 Q HA -0.135 nan 4.340 nan 0.000 0.199 502 Q C 1.383 177.326 176.000 -0.095 0.000 0.966 502 Q CA 1.654 57.395 55.803 -0.103 0.000 0.845 502 Q CB 0.648 29.330 28.738 -0.092 0.000 0.907 502 Q HN -0.556 7.610 8.270 -0.174 0.000 0.439 503 A N -1.250 121.498 122.820 -0.120 0.000 3.215 503 A HA 0.197 nan 4.320 nan 0.000 0.269 503 A C -0.425 177.090 177.584 -0.115 0.000 1.517 503 A CA -1.119 50.855 52.037 -0.105 0.000 1.221 503 A CB -1.500 17.437 19.000 -0.106 0.000 1.160 503 A HN -0.546 7.516 8.150 -0.147 0.000 0.620 504 G N 2.720 111.465 108.800 -0.092 0.000 4.430 504 G HA2 -0.473 nan 3.960 nan 0.000 0.332 504 G HA3 -0.473 nan 3.960 nan 0.000 0.332 504 G C -0.156 174.673 174.900 -0.118 0.000 1.338 504 G CA 0.672 45.728 45.100 -0.074 0.000 1.024 504 G HN -0.442 7.744 8.290 -0.078 0.057 0.750 505 M N 5.248 124.743 119.600 -0.175 0.000 3.927 505 M HA -0.534 nan 4.480 nan 0.000 0.159 505 M C -1.591 174.558 176.300 -0.252 0.000 1.517 505 M CA 0.669 55.767 55.300 -0.337 0.000 1.061 505 M CB -0.639 31.519 32.600 -0.736 0.000 1.340 505 M HN -0.118 8.063 8.290 -0.139 0.026 0.304 506 N N 2.476 121.230 118.700 0.091 0.000 2.404 506 N HA 0.184 nan 4.740 nan 0.000 0.297 506 N C -1.424 174.397 175.510 0.518 0.000 1.163 506 N CA -0.832 52.392 53.050 0.291 0.000 0.864 506 N CB 1.644 40.238 38.487 0.177 0.000 1.247 506 N HN 0.428 8.879 8.380 0.118 0.000 0.510 507 L N 0.309 121.814 121.223 0.471 0.000 2.463 507 L HA 0.109 nan 4.340 nan 0.000 0.219 507 L C -0.161 176.852 176.870 0.238 0.000 1.088 507 L CA 0.044 55.126 54.840 0.404 0.000 0.849 507 L CB 1.474 43.665 42.059 0.219 0.000 1.012 507 L HN 0.045 8.510 8.230 0.391 0.000 0.468 508 E N -1.839 118.474 120.200 0.188 0.000 7.553 508 E HA -0.249 nan 4.350 nan 0.000 0.436 508 E C -1.154 175.499 176.600 0.088 0.000 0.418 508 E CA 0.386 56.856 56.400 0.118 0.000 0.779 508 E CB -0.703 29.052 29.700 0.092 0.000 0.959 508 E HN -0.007 8.846 8.360 0.215 -0.364 0.263 509 A N 4.171 127.034 122.820 0.071 0.000 2.603 509 A HA -0.116 nan 4.320 nan 0.000 0.235 509 A C -0.038 177.572 177.584 0.042 0.000 1.035 509 A CA 1.657 53.726 52.037 0.054 0.000 0.755 509 A CB -0.198 18.829 19.000 0.044 0.000 0.954 509 A HN 0.497 8.690 8.150 0.071 0.000 0.511 510 R N 0.000 120.521 120.500 0.035 0.000 2.786 510 R HA 0.000 nan 4.340 nan 0.000 0.208 510 R CA 0.000 56.115 56.100 0.026 0.000 0.921 510 R CB 0.000 30.312 30.300 0.020 0.000 0.687 510 R HN 0.000 8.292 8.270 0.036 0.000 0.535