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 1glu_1_B DATA FIRST_RESID 434 DATA SEQUENCE MKPARPCLVC SDEASGCHYG VLTCGSCKVF FKRAVEGQHN YLCAGRNDCI DATA SEQUENCE IDKIRRKNCP ACRYRKCLQA GMNLEARKTK 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 434 M HA 0.000 nan 4.480 nan 0.000 0.227 434 M C 0.000 176.300 176.300 0.001 0.000 1.140 434 M CA 0.000 55.300 55.300 0.000 0.000 0.988 434 M CB 0.000 32.600 32.600 0.000 0.000 1.302 435 K N 1.397 121.797 120.400 0.001 0.000 2.202 435 K HA 0.455 4.780 4.320 0.008 0.000 0.264 435 K C -2.070 174.531 176.600 0.000 0.000 1.010 435 K CA -1.234 55.054 56.287 0.001 0.000 0.940 435 K CB 0.751 33.252 32.500 0.003 0.000 0.983 435 K HN 0.386 nan 8.250 nan 0.000 0.475 436 P HA 0.086 nan 4.420 nan 0.000 0.298 436 P C -1.227 176.073 177.300 -0.000 0.000 1.404 436 P CA -0.201 62.898 63.100 -0.001 0.000 0.795 436 P CB 0.244 31.943 31.700 -0.001 0.000 1.842 437 A N -1.964 120.856 122.820 -0.001 0.000 2.583 437 A HA 0.658 4.983 4.320 0.008 0.000 0.298 437 A C -1.183 176.401 177.584 -0.001 0.000 1.055 437 A CA -0.467 51.570 52.037 -0.000 0.000 0.714 437 A CB 0.828 19.828 19.000 -0.001 0.000 1.277 437 A HN 0.353 nan 8.150 nan 0.000 0.406 438 R N 2.183 122.683 120.500 0.000 0.000 2.797 438 R HA 0.490 4.835 4.340 0.008 0.000 0.274 438 R C -3.073 173.228 176.300 0.002 0.000 1.652 438 R CA -1.207 54.892 56.100 -0.001 0.000 1.175 438 R CB 1.585 31.883 30.300 -0.003 0.000 1.283 438 R HN 0.541 nan 8.270 nan 0.000 0.513 439 P HA 0.085 nan 4.420 nan 0.000 0.275 439 P C 0.086 177.390 177.300 0.006 0.000 1.227 439 P CA -0.582 62.520 63.100 0.004 0.000 0.781 439 P CB 0.766 32.466 31.700 0.000 0.000 0.906 440 C N 4.308 123.616 119.300 0.014 0.000 2.665 440 C HA 0.019 4.484 4.460 0.008 0.000 0.416 440 C C 2.112 177.108 174.990 0.010 0.000 1.305 440 C CA -0.186 58.844 59.018 0.021 0.000 1.903 440 C CB -1.291 26.469 27.740 0.032 0.000 2.704 440 C HN 0.583 nan 8.230 nan 0.000 0.629 441 L N 4.522 125.750 121.223 0.008 0.000 2.549 441 L HA 0.015 4.360 4.340 0.008 0.000 0.229 441 L C 1.739 178.606 176.870 -0.005 0.000 1.158 441 L CA 1.518 56.355 54.840 -0.004 0.000 0.842 441 L CB -0.120 41.931 42.059 -0.012 0.000 0.952 441 L HN 0.901 nan 8.230 nan 0.000 0.452 442 V N -2.753 117.163 119.914 0.004 0.000 3.380 442 V HA -0.009 4.116 4.120 0.008 0.000 0.277 442 V C 1.290 177.381 176.094 -0.004 0.000 1.590 442 V CA 0.409 62.711 62.300 0.003 0.000 1.019 442 V CB 0.588 32.422 31.823 0.019 0.000 0.828 442 V HN 0.455 nan 8.190 nan 0.000 0.427 443 C N -0.407 118.891 119.300 -0.003 0.000 2.596 443 C HA 0.719 5.184 4.460 0.008 0.000 0.072 443 C C 1.496 176.480 174.990 -0.010 0.000 2.303 443 C CA 0.638 59.647 59.018 -0.016 0.000 1.565 443 C CB 0.914 28.638 27.740 -0.026 0.000 2.509 443 C HN 0.334 nan 8.230 nan 0.000 0.371 444 S N 0.339 116.034 115.700 -0.007 0.000 2.631 444 S HA 0.187 4.662 4.470 0.008 0.000 0.248 444 S C -0.542 174.058 174.600 0.000 0.000 0.949 444 S CA -0.220 57.978 58.200 -0.004 0.000 1.470 444 S CB -0.429 62.767 63.200 -0.007 0.000 1.248 444 S HN 0.754 nan 8.310 nan 0.000 0.662 445 D N 3.005 123.406 120.400 0.002 0.000 2.335 445 D HA -0.031 4.614 4.640 0.008 0.000 0.236 445 D C 0.461 176.768 176.300 0.011 0.000 1.297 445 D CA 0.362 54.365 54.000 0.005 0.000 0.906 445 D CB 0.400 41.204 40.800 0.007 0.000 1.164 445 D HN 0.228 nan 8.370 nan 0.000 0.469 446 E N 0.550 120.757 120.200 0.012 0.000 1.985 446 E HA 0.231 4.586 4.350 0.008 0.000 0.268 446 E C -0.653 175.962 176.600 0.025 0.000 1.219 446 E CA -0.588 55.821 56.400 0.014 0.000 0.942 446 E CB 0.080 29.787 29.700 0.012 0.000 1.045 446 E HN 0.397 nan 8.360 nan 0.000 0.413 447 A N 3.653 126.491 122.820 0.029 0.000 2.614 447 A HA -0.049 4.276 4.320 0.008 0.000 0.231 447 A C 1.191 178.809 177.584 0.057 0.000 1.076 447 A CA 0.786 52.852 52.037 0.047 0.000 0.767 447 A CB 0.316 19.334 19.000 0.031 0.000 1.012 447 A HN 0.841 nan 8.150 nan 0.000 0.512 448 S N 1.048 116.810 115.700 0.103 0.000 2.748 448 S HA 0.558 5.033 4.470 0.008 0.000 0.241 448 S C 0.829 175.476 174.600 0.077 0.000 1.064 448 S CA 0.834 59.106 58.200 0.121 0.000 0.892 448 S CB -0.104 63.198 63.200 0.171 0.000 0.810 448 S HN 2.201 nan 8.310 nan 0.000 0.555 449 G N -0.342 108.469 108.800 0.019 0.000 2.548 449 G HA2 0.431 4.396 3.960 0.008 0.000 0.301 449 G HA3 0.431 4.396 3.960 0.008 0.000 0.301 449 G C -1.439 173.183 174.900 -0.463 0.000 1.349 449 G CA -0.499 44.450 45.100 -0.253 0.000 0.792 449 G HN 0.394 nan 8.290 nan 0.000 0.481 450 C N 0.758 119.798 119.300 -0.433 0.000 2.633 450 C HA 0.465 4.929 4.460 0.008 0.000 0.415 450 C C 0.105 174.715 174.990 -0.632 0.000 1.393 450 C CA 0.454 59.253 59.018 -0.365 0.000 1.700 450 C CB -1.896 25.712 27.740 -0.219 0.000 2.541 450 C HN 0.608 nan 8.230 nan 0.000 0.603 451 H N 1.884 120.900 119.070 -0.089 0.000 2.589 451 H HA 0.314 4.877 4.556 0.012 0.000 0.351 451 H C -0.376 174.897 175.328 -0.093 0.000 1.074 451 H CA -0.702 55.246 56.048 -0.167 0.000 1.203 451 H CB 0.561 30.259 29.762 -0.106 0.000 1.558 451 H HN 0.679 nan 8.280 nan 0.000 0.522 452 Y N 2.036 122.406 120.300 0.116 0.000 3.027 452 Y HA -0.301 4.253 4.550 0.005 0.000 0.216 452 Y C 1.617 177.487 175.900 -0.051 0.000 1.149 452 Y CA 1.460 59.585 58.100 0.042 0.000 1.127 452 Y CB -1.765 36.732 38.460 0.061 0.000 1.244 452 Y HN 1.143 nan 8.280 nan 0.000 0.565 453 G N -2.949 105.866 108.800 0.026 0.000 2.195 453 G HA2 -0.125 3.840 3.960 0.008 0.000 0.224 453 G HA3 -0.125 3.840 3.960 0.008 0.000 0.224 453 G C -0.198 174.679 174.900 -0.039 0.000 0.990 453 G CA -0.270 44.822 45.100 -0.012 0.000 0.639 453 G HN 0.587 nan 8.290 nan 0.000 0.514 454 V N 1.546 121.438 119.914 -0.037 0.000 3.040 454 V HA 0.644 4.769 4.120 0.008 0.000 0.312 454 V C 0.213 176.290 176.094 -0.030 0.000 1.115 454 V CA -1.073 61.204 62.300 -0.039 0.000 0.998 454 V CB 2.120 33.914 31.823 -0.049 0.000 1.042 454 V HN 0.259 nan 8.190 nan 0.000 0.433 455 L N 4.390 125.596 121.223 -0.028 0.000 2.433 455 L HA 0.420 4.764 4.340 0.008 0.000 0.284 455 L C 0.202 177.090 176.870 0.028 0.000 1.120 455 L CA 0.790 55.617 54.840 -0.021 0.000 0.879 455 L CB 0.038 42.084 42.059 -0.023 0.000 1.232 455 L HN 1.101 nan 8.230 nan 0.000 0.454 456 T N 1.577 116.188 114.554 0.095 0.000 2.907 456 T HA 0.519 4.874 4.350 0.008 0.000 0.290 456 T C 0.512 175.317 174.700 0.175 0.000 1.066 456 T CA -0.720 61.456 62.100 0.126 0.000 1.012 456 T CB 1.693 70.651 68.868 0.150 0.000 1.184 456 T HN 0.699 nan 8.240 nan 0.000 0.522 457 C N 0.175 119.543 119.300 0.112 0.000 2.574 457 C HA 0.841 5.306 4.460 0.008 0.000 0.335 457 C C 2.494 177.508 174.990 0.040 0.000 1.493 457 C CA 0.062 59.131 59.018 0.085 0.000 2.217 457 C CB -0.792 26.977 27.740 0.049 0.000 2.056 457 C HN 1.120 nan 8.230 nan 0.000 0.607 458 G N 0.905 109.706 108.800 0.002 0.000 2.459 458 G HA2 -0.188 3.777 3.960 0.008 0.000 0.217 458 G HA3 -0.188 3.777 3.960 0.008 0.000 0.217 458 G C 1.649 176.542 174.900 -0.011 0.000 1.183 458 G CA 1.921 46.985 45.100 -0.059 0.000 0.776 458 G HN 1.080 nan 8.290 nan 0.000 0.552 459 S N 0.271 115.992 115.700 0.036 0.000 2.351 459 S HA -0.234 4.240 4.470 0.008 0.000 0.220 459 S C 2.324 177.019 174.600 0.159 0.000 1.035 459 S CA 1.528 59.778 58.200 0.083 0.000 1.031 459 S CB -1.217 62.020 63.200 0.061 0.000 0.928 459 S HN 0.382 nan 8.310 nan 0.000 0.433 460 C N 2.358 121.744 119.300 0.144 0.000 2.396 460 C HA -0.096 4.369 4.460 0.008 0.000 0.277 460 C C 2.837 178.018 174.990 0.319 0.000 1.231 460 C CA 1.223 60.385 59.018 0.241 0.000 1.775 460 C CB -1.314 26.522 27.740 0.159 0.000 2.036 460 C HN 0.701 nan 8.230 nan 0.000 0.484 461 K N 0.398 120.914 120.400 0.194 0.000 1.987 461 K HA -0.216 4.109 4.320 0.008 0.000 0.216 461 K C 2.039 178.832 176.600 0.321 0.000 1.051 461 K CA 2.289 58.685 56.287 0.181 0.000 0.942 461 K CB -0.566 31.809 32.500 -0.210 0.000 0.722 461 K HN 0.379 nan 8.250 nan 0.000 0.444 462 V N 0.854 120.891 119.914 0.204 0.000 2.951 462 V HA -0.097 4.028 4.120 0.008 0.000 0.255 462 V C 1.890 178.072 176.094 0.146 0.000 1.088 462 V CA 1.161 63.568 62.300 0.177 0.000 1.109 462 V CB -0.533 31.354 31.823 0.107 0.000 0.724 462 V HN 0.440 nan 8.190 nan 0.000 0.471 463 F N 1.002 121.026 119.950 0.123 0.000 2.069 463 F HA -0.195 4.333 4.527 0.003 0.000 0.298 463 F C 1.910 177.790 175.800 0.132 0.000 1.113 463 F CA 2.593 60.659 58.000 0.110 0.000 1.214 463 F CB -0.742 38.323 39.000 0.109 0.000 0.978 463 F HN 0.309 nan 8.300 nan 0.000 0.474 464 F N 1.416 121.319 119.950 -0.078 0.000 2.134 464 F HA -0.131 4.399 4.527 0.005 0.000 0.299 464 F C 2.470 178.114 175.800 -0.260 0.000 1.097 464 F CA 1.943 59.860 58.000 -0.138 0.000 1.264 464 F CB -0.648 38.408 39.000 0.093 0.000 1.001 464 F HN -0.140 nan 8.300 nan 0.000 0.479 465 K N 0.845 121.080 120.400 -0.275 0.000 2.032 465 K HA -0.239 4.086 4.320 0.008 0.000 0.209 465 K C 2.469 178.829 176.600 -0.401 0.000 1.048 465 K CA 1.676 57.716 56.287 -0.412 0.000 0.927 465 K CB -0.546 31.902 32.500 -0.087 0.000 0.712 465 K HN 0.304 nan 8.250 nan 0.000 0.441 466 R N 0.192 120.506 120.500 -0.311 0.000 2.092 466 R HA -0.065 4.280 4.340 0.008 0.000 0.231 466 R C 2.041 178.124 176.300 -0.362 0.000 1.119 466 R CA 1.228 57.171 56.100 -0.261 0.000 0.970 466 R CB -0.151 30.057 30.300 -0.154 0.000 0.864 466 R HN 0.157 nan 8.270 nan 0.000 0.440 467 A N 0.567 123.041 122.820 -0.577 0.000 1.873 467 A HA -0.084 4.241 4.320 0.008 0.000 0.215 467 A C 2.247 179.456 177.584 -0.626 0.000 1.186 467 A CA 1.355 53.005 52.037 -0.644 0.000 0.616 467 A CB -0.696 17.746 19.000 -0.931 0.000 0.823 467 A HN 0.219 nan 8.150 nan 0.000 0.442 468 V N 0.022 119.489 119.914 -0.744 0.000 2.515 468 V HA -0.151 3.973 4.120 0.008 0.000 0.250 468 V C 2.223 178.133 176.094 -0.307 0.000 1.058 468 V CA 2.224 64.162 62.300 -0.602 0.000 1.064 468 V CB -0.439 30.891 31.823 -0.823 0.000 0.675 468 V HN 0.623 nan 8.190 nan 0.000 0.461 469 E N 0.074 120.092 120.200 -0.304 0.000 2.526 469 E HA 0.266 4.621 4.350 0.008 0.000 0.198 469 E C 0.482 176.999 176.600 -0.138 0.000 1.091 469 E CA 0.617 56.905 56.400 -0.188 0.000 0.880 469 E CB -0.169 29.431 29.700 -0.166 0.000 0.873 469 E HN 0.627 nan 8.360 nan 0.000 0.527 470 G N 0.140 108.859 108.800 -0.135 0.000 2.345 470 G HA2 0.095 4.060 3.960 0.008 0.000 0.310 470 G HA3 0.095 4.060 3.960 0.008 0.000 0.310 470 G C -1.519 173.258 174.900 -0.204 0.000 1.476 470 G CA -0.475 44.543 45.100 -0.138 0.000 0.978 470 G HN 0.329 nan 8.290 nan 0.000 0.656 471 Q N -1.221 118.394 119.800 -0.309 0.000 2.383 471 Q HA -0.274 4.071 4.340 0.008 0.000 0.359 471 Q C -0.002 175.704 176.000 -0.491 0.000 1.291 471 Q CA 2.110 57.677 55.803 -0.394 0.000 1.076 471 Q CB -1.989 26.593 28.738 -0.260 0.000 1.193 471 Q HN 1.585 nan 8.270 nan 0.000 0.302 472 H N 0.350 119.092 119.070 -0.546 0.000 2.539 472 H HA 0.339 4.900 4.556 0.008 0.000 0.293 472 H C -0.360 174.470 175.328 -0.830 0.000 1.156 472 H CA -0.276 55.235 56.048 -0.894 0.000 1.012 472 H CB 0.138 29.369 29.762 -0.885 0.000 1.600 472 H HN 0.621 nan 8.280 nan 0.000 0.538 473 N N 1.682 119.976 118.700 -0.678 0.000 2.663 473 N HA 0.090 4.834 4.740 0.008 0.000 0.250 473 N C -1.274 174.075 175.510 -0.270 0.000 1.129 473 N CA -0.459 52.370 53.050 -0.367 0.000 0.995 473 N CB 0.256 38.607 38.487 -0.226 0.000 1.324 473 N HN 0.296 nan 8.380 nan 0.000 0.512 474 Y N 1.774 122.094 120.300 0.034 0.000 2.524 474 Y HA 0.468 5.023 4.550 0.009 0.000 0.344 474 Y C -0.141 175.792 175.900 0.055 0.000 1.012 474 Y CA -1.009 57.119 58.100 0.047 0.000 1.068 474 Y CB 1.380 39.888 38.460 0.081 0.000 1.249 474 Y HN 0.127 nan 8.280 nan 0.000 0.468 475 L N 1.950 123.305 121.223 0.219 0.000 2.325 475 L HA 0.514 4.859 4.340 0.008 0.000 0.278 475 L C -0.328 176.609 176.870 0.111 0.000 1.023 475 L CA -0.696 54.224 54.840 0.135 0.000 0.811 475 L CB 1.501 43.612 42.059 0.087 0.000 1.249 475 L HN 0.759 nan 8.230 nan 0.000 0.431 476 C N 1.973 121.327 119.300 0.090 0.000 2.536 476 C HA 0.553 5.018 4.460 0.008 0.000 0.396 476 C C 1.525 176.540 174.990 0.041 0.000 1.279 476 C CA -0.223 58.831 59.018 0.060 0.000 2.148 476 C CB 0.683 28.458 27.740 0.058 0.000 2.584 476 C HN 0.966 nan 8.230 nan 0.000 0.579 477 A N 3.898 126.733 122.820 0.026 0.000 2.195 477 A HA 0.448 4.772 4.320 0.008 0.000 0.210 477 A C 1.058 178.652 177.584 0.016 0.000 1.165 477 A CA 0.885 52.934 52.037 0.020 0.000 0.806 477 A CB -0.399 18.608 19.000 0.012 0.000 0.847 477 A HN 1.149 nan 8.150 nan 0.000 0.482 478 G N -0.368 108.442 108.800 0.017 0.000 3.122 478 G HA2 0.479 4.444 3.960 0.008 0.000 0.180 478 G HA3 0.479 4.444 3.960 0.008 0.000 0.180 478 G C -0.150 174.761 174.900 0.018 0.000 1.279 478 G CA -0.827 44.281 45.100 0.014 0.000 0.987 478 G HN 0.264 nan 8.290 nan 0.000 0.589 479 R N 0.920 121.430 120.500 0.016 0.000 3.752 479 R HA 0.280 4.624 4.340 0.008 0.000 0.291 479 R C -0.301 176.012 176.300 0.021 0.000 1.433 479 R CA -0.674 55.437 56.100 0.018 0.000 1.518 479 R CB -0.244 30.065 30.300 0.015 0.000 1.413 479 R HN 0.459 nan 8.270 nan 0.000 0.676 480 N N 2.355 121.071 118.700 0.028 0.000 2.696 480 N HA -0.168 4.577 4.740 0.008 0.000 0.249 480 N C -0.957 174.569 175.510 0.027 0.000 1.090 480 N CA 1.960 55.030 53.050 0.034 0.000 0.716 480 N CB -0.528 37.983 38.487 0.040 0.000 1.020 480 N HN 0.767 nan 8.380 nan 0.000 0.548 481 D N -1.659 118.752 120.400 0.018 0.000 2.968 481 D HA 0.208 4.853 4.640 0.008 0.000 0.301 481 D C -0.018 176.284 176.300 0.004 0.000 1.226 481 D CA -0.443 53.564 54.000 0.011 0.000 0.746 481 D CB -0.774 40.032 40.800 0.009 0.000 1.278 481 D HN 0.016 nan 8.370 nan 0.000 0.544 482 C N 1.143 120.443 119.300 0.001 0.000 2.520 482 C HA 0.596 5.061 4.460 0.008 0.000 0.376 482 C C 1.419 176.401 174.990 -0.013 0.000 1.268 482 C CA -0.964 58.049 59.018 -0.009 0.000 2.414 482 C CB 0.196 27.926 27.740 -0.016 0.000 2.521 482 C HN 0.643 nan 8.230 nan 0.000 0.618 483 I N 0.366 120.926 120.570 -0.016 0.000 3.156 483 I HA 0.754 4.929 4.170 0.008 0.000 0.306 483 I C -0.638 175.463 176.117 -0.027 0.000 1.048 483 I CA -0.068 61.221 61.300 -0.018 0.000 1.207 483 I CB 0.650 38.641 38.000 -0.015 0.000 1.456 483 I HN 0.511 nan 8.210 nan 0.000 0.616 484 I N 1.209 121.762 120.570 -0.028 0.000 3.102 484 I HA 0.511 4.686 4.170 0.008 0.000 0.310 484 I C -1.841 174.257 176.117 -0.032 0.000 1.246 484 I CA -0.104 61.174 61.300 -0.038 0.000 0.979 484 I CB 2.336 40.310 38.000 -0.042 0.000 1.267 484 I HN 1.007 nan 8.210 nan 0.000 0.451 485 D N 0.989 121.366 120.400 -0.039 0.000 3.138 485 D HA 0.025 4.670 4.640 0.008 0.000 0.293 485 D C -0.119 176.161 176.300 -0.033 0.000 1.109 485 D CA -0.891 53.091 54.000 -0.030 0.000 0.720 485 D CB 0.345 41.132 40.800 -0.022 0.000 1.336 485 D HN 0.371 nan 8.370 nan 0.000 0.462 486 K N -0.244 120.142 120.400 -0.024 0.000 2.227 486 K HA -0.234 4.091 4.320 0.008 0.000 0.208 486 K C 1.547 178.130 176.600 -0.028 0.000 1.045 486 K CA 2.539 58.813 56.287 -0.022 0.000 0.931 486 K CB -0.393 32.099 32.500 -0.013 0.000 0.721 486 K HN 0.602 nan 8.250 nan 0.000 0.469 487 I N -3.240 117.312 120.570 -0.029 0.000 2.726 487 I HA -0.063 4.112 4.170 0.008 0.000 0.243 487 I C 1.941 178.031 176.117 -0.044 0.000 1.082 487 I CA -0.005 61.276 61.300 -0.032 0.000 1.447 487 I CB -0.676 37.310 38.000 -0.024 0.000 1.250 487 I HN -0.149 nan 8.210 nan 0.000 0.453 488 R N 1.389 121.863 120.500 -0.043 0.000 2.200 488 R HA -0.153 4.192 4.340 0.008 0.000 0.234 488 R C 2.435 178.691 176.300 -0.074 0.000 1.127 488 R CA 1.430 57.500 56.100 -0.050 0.000 0.989 488 R CB -0.666 29.610 30.300 -0.039 0.000 0.869 488 R HN 0.487 nan 8.270 nan 0.000 0.459 489 R N 2.735 123.183 120.500 -0.087 0.000 2.103 489 R HA -0.205 4.140 4.340 0.008 0.000 0.242 489 R C 1.420 177.613 176.300 -0.178 0.000 1.142 489 R CA 2.265 58.285 56.100 -0.134 0.000 0.960 489 R CB -0.073 30.158 30.300 -0.115 0.000 0.858 489 R HN 0.224 nan 8.270 nan 0.000 0.439 490 K N -0.644 119.676 120.400 -0.132 0.000 2.487 490 K HA 0.094 4.419 4.320 0.008 0.000 0.192 490 K C 1.190 177.718 176.600 -0.120 0.000 1.027 490 K CA 1.086 57.289 56.287 -0.140 0.000 1.054 490 K CB 0.018 32.466 32.500 -0.087 0.000 0.824 490 K HN 0.185 nan 8.250 nan 0.000 0.510 491 N N 0.145 118.783 118.700 -0.103 0.000 2.142 491 N HA -0.103 4.642 4.740 0.008 0.000 0.186 491 N C -0.355 175.098 175.510 -0.094 0.000 1.023 491 N CA 1.056 54.058 53.050 -0.079 0.000 0.852 491 N CB 0.138 38.590 38.487 -0.060 0.000 0.998 491 N HN 0.340 nan 8.380 nan 0.000 0.424 492 C N 1.162 120.385 119.300 -0.128 0.000 2.949 492 C HA 0.384 4.849 4.460 0.008 0.000 0.306 492 C C -1.681 173.183 174.990 -0.210 0.000 1.045 492 C CA -1.748 57.192 59.018 -0.130 0.000 1.414 492 C CB 0.632 28.329 27.740 -0.072 0.000 1.854 492 C HN 0.304 nan 8.230 nan 0.000 0.487 493 P HA -0.077 nan 4.420 nan 0.000 0.218 493 P C 1.460 178.569 177.300 -0.318 0.000 1.149 493 P CA 2.052 64.864 63.100 -0.481 0.000 0.817 493 P CB 0.175 31.402 31.700 -0.788 0.000 0.785 494 A N 0.045 122.746 122.820 -0.199 0.000 1.865 494 A HA -0.209 4.116 4.320 0.008 0.000 0.217 494 A C 2.590 180.286 177.584 0.187 0.000 1.191 494 A CA 2.071 54.212 52.037 0.174 0.000 0.623 494 A CB -1.703 17.421 19.000 0.207 0.000 0.826 494 A HN 0.261 nan 8.150 nan 0.000 0.444 495 C N -1.537 117.807 119.300 0.074 0.000 2.446 495 C HA -0.013 4.452 4.460 0.008 0.000 0.277 495 C C 2.816 177.849 174.990 0.071 0.000 1.275 495 C CA 0.989 60.045 59.018 0.064 0.000 1.727 495 C CB -1.243 26.507 27.740 0.017 0.000 2.010 495 C HN 0.630 nan 8.230 nan 0.000 0.486 496 R N -0.335 120.172 120.500 0.011 0.000 2.083 496 R HA -0.189 4.156 4.340 0.008 0.000 0.237 496 R C 2.229 178.695 176.300 0.276 0.000 1.137 496 R CA 1.955 58.049 56.100 -0.010 0.000 0.951 496 R CB -0.662 29.416 30.300 -0.369 0.000 0.851 496 R HN 0.696 nan 8.270 nan 0.000 0.434 497 Y N 0.819 121.315 120.300 0.328 0.000 2.333 497 Y HA -0.179 4.375 4.550 0.007 0.000 0.290 497 Y C 2.118 178.175 175.900 0.262 0.000 1.144 497 Y CA 1.531 59.900 58.100 0.449 0.000 1.228 497 Y CB -0.098 38.611 38.460 0.416 0.000 0.985 497 Y HN -0.083 nan 8.280 nan 0.000 0.542 498 R N 0.452 121.055 120.500 0.172 0.000 2.193 498 R HA -0.012 4.333 4.340 0.008 0.000 0.213 498 R C 2.176 178.463 176.300 -0.023 0.000 1.055 498 R CA 1.037 57.140 56.100 0.005 0.000 0.995 498 R CB -0.185 30.151 30.300 0.061 0.000 0.893 498 R HN 0.281 nan 8.270 nan 0.000 0.459 499 K N -1.067 119.348 120.400 0.026 0.000 2.305 499 K HA -0.020 4.305 4.320 0.008 0.000 0.199 499 K C 1.448 178.041 176.600 -0.012 0.000 1.047 499 K CA 0.758 57.048 56.287 0.004 0.000 0.976 499 K CB 0.064 32.571 32.500 0.011 0.000 0.765 499 K HN 0.162 nan 8.250 nan 0.000 0.474 500 C N 0.516 119.827 119.300 0.019 0.000 2.473 500 C HA -0.061 4.404 4.460 0.008 0.000 0.279 500 C C 2.292 177.167 174.990 -0.192 0.000 1.250 500 C CA 0.154 59.144 59.018 -0.046 0.000 1.713 500 C CB -0.744 27.108 27.740 0.187 0.000 2.066 500 C HN 0.455 nan 8.230 nan 0.000 0.474 501 L N 0.776 121.875 121.223 -0.207 0.000 2.051 501 L HA -0.250 4.095 4.340 0.008 0.000 0.214 501 L C 2.558 179.346 176.870 -0.136 0.000 1.076 501 L CA 1.819 56.533 54.840 -0.210 0.000 0.758 501 L CB -0.965 40.922 42.059 -0.286 0.000 0.890 501 L HN 0.471 nan 8.230 nan 0.000 0.433 502 Q N -2.086 117.651 119.800 -0.104 0.000 2.096 502 Q HA -0.092 4.253 4.340 0.008 0.000 0.197 502 Q C 2.264 178.226 176.000 -0.065 0.000 0.964 502 Q CA 1.221 56.984 55.803 -0.067 0.000 0.838 502 Q CB -0.161 28.550 28.738 -0.045 0.000 0.906 502 Q HN 0.588 nan 8.270 nan 0.000 0.444 503 A N -0.176 122.600 122.820 -0.074 0.000 1.978 503 A HA -0.095 4.230 4.320 0.008 0.000 0.220 503 A C 1.679 179.216 177.584 -0.079 0.000 1.170 503 A CA 1.948 53.945 52.037 -0.068 0.000 0.636 503 A CB -0.459 18.499 19.000 -0.069 0.000 0.810 503 A HN 0.568 nan 8.150 nan 0.000 0.448 504 G N -3.240 105.494 108.800 -0.110 0.000 2.551 504 G HA2 -0.135 3.830 3.960 0.008 0.000 0.186 504 G HA3 -0.135 3.830 3.960 0.008 0.000 0.186 504 G C 0.302 175.113 174.900 -0.148 0.000 1.002 504 G CA -0.126 44.914 45.100 -0.099 0.000 0.723 504 G HN 0.283 nan 8.290 nan 0.000 0.481 505 M N 1.702 121.149 119.600 -0.255 0.000 2.301 505 M HA 0.097 4.582 4.480 0.008 0.000 0.404 505 M C 0.458 176.514 176.300 -0.406 0.000 1.497 505 M CA 1.482 56.509 55.300 -0.456 0.000 0.867 505 M CB -0.500 31.544 32.600 -0.927 0.000 2.037 505 M HN 0.707 nan 8.290 nan 0.000 0.496 506 N N 1.942 120.563 118.700 -0.131 0.000 2.367 506 N HA 0.292 5.037 4.740 0.008 0.000 0.278 506 N C 0.120 175.747 175.510 0.195 0.000 1.117 506 N CA -1.035 52.066 53.050 0.085 0.000 0.867 506 N CB 1.068 39.587 38.487 0.054 0.000 1.649 506 N HN 0.439 nan 8.380 nan 0.000 0.479 507 L N 0.121 121.476 121.223 0.221 0.000 2.021 507 L HA -0.084 4.261 4.340 0.008 0.000 0.215 507 L C 0.295 177.289 176.870 0.208 0.000 1.074 507 L CA 1.953 56.898 54.840 0.174 0.000 0.760 507 L CB -0.523 41.577 42.059 0.069 0.000 0.889 507 L HN 0.784 nan 8.230 nan 0.000 0.433 508 E N -0.469 119.820 120.200 0.148 0.000 2.427 508 E HA 0.208 4.563 4.350 0.008 0.000 0.259 508 E C 1.039 177.706 176.600 0.112 0.000 1.267 508 E CA 0.319 56.795 56.400 0.127 0.000 1.425 508 E CB 0.784 30.533 29.700 0.082 0.000 1.482 508 E HN 0.293 nan 8.360 nan 0.000 0.460 509 A N 1.541 124.449 122.820 0.146 0.000 1.832 509 A HA -0.102 4.223 4.320 0.008 0.000 0.214 509 A C 1.944 179.560 177.584 0.053 0.000 1.204 509 A CA 0.802 52.895 52.037 0.093 0.000 0.606 509 A CB 0.029 19.090 19.000 0.103 0.000 0.849 509 A HN 0.148 nan 8.150 nan 0.000 0.445 510 R N -0.143 120.387 120.500 0.050 0.000 2.339 510 R HA 0.025 4.370 4.340 0.008 0.000 0.199 510 R C 1.596 177.911 176.300 0.025 0.000 1.018 510 R CA 0.319 56.430 56.100 0.019 0.000 1.036 510 R CB -0.201 30.096 30.300 -0.005 0.000 0.899 510 R HN 0.430 nan 8.270 nan 0.000 0.473 511 K N -0.189 120.235 120.400 0.040 0.000 2.057 511 K HA -0.094 4.231 4.320 0.008 0.000 0.206 511 K C 1.881 178.495 176.600 0.024 0.000 1.050 511 K CA 1.798 58.106 56.287 0.034 0.000 0.935 511 K CB 0.027 32.553 32.500 0.042 0.000 0.715 511 K HN 0.154 nan 8.250 nan 0.000 0.439 512 T N -0.135 114.433 114.554 0.023 0.000 3.015 512 T HA 0.001 4.355 4.350 0.008 0.000 0.250 512 T C 0.876 175.581 174.700 0.008 0.000 1.057 512 T CA 0.525 62.634 62.100 0.015 0.000 1.066 512 T CB 0.191 69.070 68.868 0.017 0.000 0.959 512 T HN 0.342 nan 8.240 nan 0.000 0.488 513 K N 1.209 121.613 120.400 0.007 0.000 2.331 513 K HA -0.256 4.069 4.320 0.008 0.000 0.101 513 K C 0.184 176.783 176.600 -0.002 0.000 1.213 513 K CA 1.055 57.340 56.287 -0.002 0.000 0.650 513 K CB -0.977 31.516 32.500 -0.011 0.000 0.464 513 K HN 0.138 nan 8.250 nan 0.000 1.054 514 K N 0.000 120.396 120.400 -0.006 0.000 0.000 514 K HA 0.000 4.325 4.320 0.008 0.000 0.000 514 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 514 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 514 K HN 0.000 nan 8.250 nan 0.000 0.000