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 3a0v_1_A DATA FIRST_RESID 424 DATA SEQUENCE ETAIITLSKD GRITEWNKKA EQLFGLKKEN VLGRRLKDLP DFEEIGSVAE DATA SEQUENCE SVFENKEPVF LNXYKXGERY FNIRFSPFRN AKTQLLEGVI ITIDD 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 424 E HA 0.000 nan 4.350 nan 0.000 0.291 424 E C 0.000 176.595 176.600 -0.008 0.000 1.382 424 E CA 0.000 56.412 56.400 0.020 0.000 0.976 424 E CB 0.000 29.712 29.700 0.020 0.000 0.812 425 T N -0.967 113.579 114.554 -0.012 0.000 4.221 425 T HA -0.133 4.216 4.350 -0.002 0.000 0.343 425 T C 0.028 174.686 174.700 -0.070 0.000 0.755 425 T CA 0.741 62.818 62.100 -0.038 0.000 1.949 425 T CB -1.922 66.926 68.868 -0.034 0.000 1.874 425 T HN 1.094 nan 8.240 nan 0.000 0.890 426 A N 0.967 123.730 122.820 -0.094 0.000 2.409 426 A HA 0.695 5.014 4.320 -0.002 0.000 0.267 426 A C 0.371 177.864 177.584 -0.152 0.000 1.127 426 A CA -0.173 51.768 52.037 -0.160 0.000 0.795 426 A CB 0.232 19.093 19.000 -0.232 0.000 1.061 426 A HN 0.674 nan 8.150 nan 0.000 0.502 427 I N 3.064 123.529 120.570 -0.176 0.000 2.498 427 I HA 0.403 4.572 4.170 -0.002 0.000 0.290 427 I C -0.760 175.247 176.117 -0.183 0.000 1.032 427 I CA -0.262 60.951 61.300 -0.145 0.000 1.073 427 I CB 1.943 39.887 38.000 -0.094 0.000 1.251 427 I HN 0.503 nan 8.210 nan 0.000 0.426 428 I N 4.973 125.459 120.570 -0.140 0.000 2.436 428 I HA 0.389 4.558 4.170 -0.002 0.000 0.289 428 I C -0.455 175.676 176.117 0.023 0.000 1.010 428 I CA -0.322 60.941 61.300 -0.061 0.000 1.098 428 I CB 2.207 40.156 38.000 -0.085 0.000 1.266 428 I HN 0.459 nan 8.210 nan 0.000 0.434 429 T N 6.785 121.388 114.554 0.081 0.000 2.823 429 T HA 0.650 4.999 4.350 -0.002 0.000 0.279 429 T C -0.304 174.480 174.700 0.141 0.000 0.998 429 T CA -0.552 61.623 62.100 0.124 0.000 0.994 429 T CB 1.397 70.330 68.868 0.108 0.000 0.960 429 T HN 0.263 nan 8.240 nan 0.000 0.448 430 L N 2.377 123.696 121.223 0.159 0.000 2.346 430 L HA 0.568 4.907 4.340 -0.002 0.000 0.274 430 L C 0.985 177.893 176.870 0.064 0.000 1.007 430 L CA -1.051 53.843 54.840 0.090 0.000 0.818 430 L CB 1.972 44.068 42.059 0.061 0.000 1.284 430 L HN 0.768 nan 8.230 nan 0.000 0.424 431 S N 1.284 116.983 115.700 -0.002 0.000 2.606 431 S HA 0.125 4.594 4.470 -0.002 0.000 0.257 431 S C 0.894 175.348 174.600 -0.243 0.000 1.327 431 S CA -0.426 57.731 58.200 -0.071 0.000 0.984 431 S CB 0.646 63.812 63.200 -0.057 0.000 0.941 431 S HN 0.687 nan 8.310 nan 0.000 0.576 432 K N 0.319 120.521 120.400 -0.330 0.000 2.281 432 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 432 K C 0.545 176.785 176.600 -0.599 0.000 1.046 432 K CA 1.565 57.441 56.287 -0.685 0.000 0.938 432 K CB -0.328 31.953 32.500 -0.365 0.000 0.737 432 K HN 0.577 nan 8.250 nan 0.000 0.458 433 D N -0.667 119.548 120.400 -0.307 0.000 2.369 433 D HA 0.064 4.703 4.640 -0.002 0.000 0.211 433 D C 0.928 177.129 176.300 -0.165 0.000 1.077 433 D CA 0.623 54.495 54.000 -0.213 0.000 0.842 433 D CB 1.081 41.805 40.800 -0.127 0.000 0.947 433 D HN 0.401 nan 8.370 nan 0.000 0.509 434 G N 1.756 110.453 108.800 -0.171 0.000 2.144 434 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 434 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 434 G C 0.262 175.129 174.900 -0.055 0.000 0.988 434 G CA -0.532 44.510 45.100 -0.097 0.000 0.659 434 G HN 0.205 nan 8.290 nan 0.000 0.522 435 R N -0.203 120.263 120.500 -0.058 0.000 2.410 435 R HA 0.537 4.876 4.340 -0.002 0.000 0.288 435 R C 0.551 176.844 176.300 -0.013 0.000 1.051 435 R CA -0.661 55.415 56.100 -0.040 0.000 1.021 435 R CB 1.036 31.311 30.300 -0.042 0.000 1.032 435 R HN 0.277 nan 8.270 nan 0.000 0.481 436 I N 2.362 122.921 120.570 -0.017 0.000 2.505 436 I HA -0.071 4.098 4.170 -0.002 0.000 0.287 436 I C 1.673 177.809 176.117 0.032 0.000 1.104 436 I CA 0.468 61.782 61.300 0.024 0.000 1.387 436 I CB 0.988 38.986 38.000 -0.004 0.000 1.404 436 I HN 0.797 nan 8.210 nan 0.000 0.528 437 T N 1.413 116.008 114.554 0.069 0.000 2.990 437 T HA 0.266 4.615 4.350 -0.002 0.000 0.249 437 T C 0.537 175.286 174.700 0.082 0.000 1.039 437 T CA -0.068 62.071 62.100 0.066 0.000 1.036 437 T CB 0.433 69.349 68.868 0.080 0.000 0.994 437 T HN 0.439 nan 8.240 nan 0.000 0.489 438 E N -0.071 120.197 120.200 0.114 0.000 2.383 438 E HA 0.381 4.730 4.350 -0.002 0.000 0.275 438 E C -1.886 174.856 176.600 0.236 0.000 0.918 438 E CA -0.685 55.793 56.400 0.129 0.000 0.764 438 E CB 2.248 31.989 29.700 0.069 0.000 1.252 438 E HN 0.353 nan 8.360 nan 0.000 0.449 439 W N 4.543 125.835 121.300 -0.013 0.000 2.783 439 W HA 0.093 4.752 4.660 -0.002 0.000 0.304 439 W C -1.218 175.306 176.519 0.007 0.000 1.056 439 W CA -0.492 56.850 57.345 -0.006 0.000 1.175 439 W CB 0.744 30.189 29.460 -0.026 0.000 1.029 439 W HN 0.614 nan 8.180 nan 0.000 0.331 440 N N 3.249 121.916 118.700 -0.055 0.000 2.364 440 N HA 0.202 4.941 4.740 -0.002 0.000 0.264 440 N C 0.937 176.445 175.510 -0.003 0.000 1.263 440 N CA 0.021 53.066 53.050 -0.009 0.000 0.959 440 N CB 0.741 39.202 38.487 -0.044 0.000 1.204 440 N HN 0.188 nan 8.380 nan 0.000 0.550 441 K N -0.004 120.409 120.400 0.020 0.000 2.152 441 K HA -0.058 4.261 4.320 -0.002 0.000 0.206 441 K C 1.422 178.014 176.600 -0.013 0.000 1.048 441 K CA 1.098 57.403 56.287 0.030 0.000 0.933 441 K CB -0.185 32.332 32.500 0.027 0.000 0.721 441 K HN 0.505 nan 8.250 nan 0.000 0.447 442 K N 0.599 120.964 120.400 -0.059 0.000 2.097 442 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 442 K C 2.123 178.623 176.600 -0.167 0.000 1.049 442 K CA 1.183 57.414 56.287 -0.094 0.000 0.933 442 K CB -0.349 32.094 32.500 -0.096 0.000 0.717 442 K HN 0.128 nan 8.250 nan 0.000 0.442 443 A N 1.625 124.295 122.820 -0.251 0.000 1.933 443 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 443 A C 2.063 179.573 177.584 -0.122 0.000 1.175 443 A CA 1.438 53.230 52.037 -0.407 0.000 0.628 443 A CB -0.325 18.088 19.000 -0.979 0.000 0.814 443 A HN 0.374 nan 8.150 nan 0.000 0.444 444 E N -0.694 119.549 120.200 0.071 0.000 2.051 444 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 444 E C 2.280 178.980 176.600 0.166 0.000 0.991 444 E CA 1.293 57.883 56.400 0.316 0.000 0.799 444 E CB -0.217 29.646 29.700 0.271 0.000 0.748 444 E HN 0.810 nan 8.360 nan 0.000 0.449 445 Q N 0.811 120.642 119.800 0.052 0.000 2.050 445 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 445 Q C 2.353 178.332 176.000 -0.035 0.000 0.980 445 Q CA 1.193 57.004 55.803 0.012 0.000 0.840 445 Q CB -0.063 28.666 28.738 -0.014 0.000 0.898 445 Q HN 0.213 nan 8.270 nan 0.000 0.424 446 L N -0.343 120.782 121.223 -0.163 0.000 2.056 446 L HA -0.071 4.268 4.340 -0.002 0.000 0.207 446 L C 1.477 178.132 176.870 -0.358 0.000 1.078 446 L CA 1.755 56.372 54.840 -0.372 0.000 0.749 446 L CB -0.271 41.344 42.059 -0.741 0.000 0.901 446 L HN 0.229 nan 8.230 nan 0.000 0.433 447 F N -0.604 119.414 119.950 0.113 0.000 2.717 447 F HA 0.430 4.956 4.527 -0.002 0.000 0.297 447 F C 1.867 177.817 175.800 0.250 0.000 1.113 447 F CA 0.182 58.320 58.000 0.230 0.000 1.319 447 F CB -0.381 38.881 39.000 0.438 0.000 1.097 447 F HN 0.116 nan 8.300 nan 0.000 0.595 448 G N 1.362 110.377 108.800 0.357 0.000 2.143 448 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.248 448 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.248 448 G C -0.074 174.974 174.900 0.246 0.000 0.991 448 G CA 0.104 45.354 45.100 0.249 0.000 0.689 448 G HN 0.279 nan 8.290 nan 0.000 0.522 449 L N -0.337 121.096 121.223 0.350 0.000 2.329 449 L HA 0.528 4.867 4.340 -0.002 0.000 0.279 449 L C 0.590 177.554 176.870 0.158 0.000 1.014 449 L CA -1.044 53.895 54.840 0.166 0.000 0.814 449 L CB 1.716 43.784 42.059 0.015 0.000 1.257 449 L HN -0.034 nan 8.230 nan 0.000 0.424 450 K N 1.906 122.304 120.400 -0.004 0.000 2.298 450 K HA 0.072 4.391 4.320 -0.002 0.000 0.280 450 K C 0.836 177.310 176.600 -0.211 0.000 1.032 450 K CA -0.196 56.083 56.287 -0.013 0.000 0.958 450 K CB 1.505 33.997 32.500 -0.013 0.000 0.978 450 K HN 0.457 nan 8.250 nan 0.000 0.472 451 K N 3.353 123.713 120.400 -0.068 0.000 2.077 451 K HA -0.295 4.024 4.320 -0.002 0.000 0.213 451 K C 1.456 177.950 176.600 -0.175 0.000 1.051 451 K CA 2.409 58.619 56.287 -0.127 0.000 0.929 451 K CB 0.073 32.650 32.500 0.128 0.000 0.715 451 K HN 0.735 nan 8.250 nan 0.000 0.451 452 E N -0.328 119.814 120.200 -0.096 0.000 2.204 452 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 452 E C 1.245 177.769 176.600 -0.127 0.000 0.990 452 E CA 1.696 58.045 56.400 -0.086 0.000 0.821 452 E CB -0.326 29.345 29.700 -0.048 0.000 0.750 452 E HN 0.495 nan 8.360 nan 0.000 0.477 453 N N 0.321 118.915 118.700 -0.177 0.000 2.446 453 N HA -0.047 4.692 4.740 -0.002 0.000 0.179 453 N C 1.596 176.949 175.510 -0.261 0.000 1.054 453 N CA 0.968 53.905 53.050 -0.187 0.000 0.905 453 N CB 0.847 39.234 38.487 -0.167 0.000 0.973 453 N HN 0.245 nan 8.380 nan 0.000 0.448 454 V N -2.334 117.347 119.914 -0.388 0.000 3.635 454 V HA 0.293 4.412 4.120 -0.002 0.000 0.266 454 V C 0.520 176.420 176.094 -0.323 0.000 1.316 454 V CA -0.358 61.658 62.300 -0.475 0.000 1.060 454 V CB -0.448 30.812 31.823 -0.939 0.000 0.820 454 V HN 0.019 nan 8.190 nan 0.000 0.447 455 L N 3.316 124.397 121.223 -0.236 0.000 2.540 455 L HA 0.547 4.886 4.340 -0.002 0.000 0.276 455 L C 1.388 178.197 176.870 -0.101 0.000 1.212 455 L CA 1.992 56.757 54.840 -0.124 0.000 0.893 455 L CB 0.203 42.216 42.059 -0.076 0.000 1.138 455 L HN 0.672 nan 8.230 nan 0.000 0.491 456 G N 3.374 112.131 108.800 -0.072 0.000 2.199 456 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 456 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 456 G C 0.632 175.488 174.900 -0.072 0.000 0.982 456 G CA 0.330 45.394 45.100 -0.060 0.000 0.632 456 G HN 0.643 nan 8.290 nan 0.000 0.529 457 R N 0.149 120.588 120.500 -0.102 0.000 2.532 457 R HA 0.564 4.903 4.340 -0.002 0.000 0.272 457 R C 0.103 176.347 176.300 -0.094 0.000 1.032 457 R CA -0.995 55.042 56.100 -0.106 0.000 1.089 457 R CB 0.544 30.756 30.300 -0.147 0.000 1.098 457 R HN 0.050 nan 8.270 nan 0.000 0.526 458 R N 2.211 122.665 120.500 -0.076 0.000 2.401 458 R HA -0.003 4.336 4.340 -0.002 0.000 0.299 458 R C 1.135 177.396 176.300 -0.066 0.000 1.064 458 R CA -0.269 55.796 56.100 -0.058 0.000 1.000 458 R CB 0.115 30.389 30.300 -0.042 0.000 0.973 458 R HN 0.524 nan 8.270 nan 0.000 0.438 459 L N 4.814 126.007 121.223 -0.050 0.000 2.042 459 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 459 L C 2.044 178.917 176.870 0.005 0.000 1.076 459 L CA 1.997 56.803 54.840 -0.057 0.000 0.749 459 L CB -0.368 41.696 42.059 0.007 0.000 0.893 459 L HN 0.689 nan 8.230 nan 0.000 0.432 460 K N -1.972 118.448 120.400 0.034 0.000 2.362 460 K HA -0.142 4.177 4.320 -0.002 0.000 0.200 460 K C 1.104 177.731 176.600 0.045 0.000 1.046 460 K CA 1.420 57.743 56.287 0.062 0.000 0.952 460 K CB -0.412 32.114 32.500 0.044 0.000 0.753 460 K HN 0.276 nan 8.250 nan 0.000 0.466 461 D N 1.160 121.566 120.400 0.010 0.000 2.317 461 D HA 0.050 4.689 4.640 -0.002 0.000 0.211 461 D C 0.396 176.705 176.300 0.014 0.000 0.966 461 D CA 0.492 54.492 54.000 0.001 0.000 0.876 461 D CB 0.091 40.874 40.800 -0.027 0.000 0.927 461 D HN 0.223 nan 8.370 nan 0.000 0.519 462 L N 2.012 123.252 121.223 0.029 0.000 2.319 462 L HA 0.252 4.591 4.340 -0.002 0.000 0.280 462 L C -2.144 174.852 176.870 0.211 0.000 1.099 462 L CA -1.878 53.004 54.840 0.071 0.000 0.828 462 L CB 0.759 42.776 42.059 -0.071 0.000 1.150 462 L HN -0.330 nan 8.230 nan 0.000 0.442 463 P HA -0.011 nan 4.420 nan 0.000 0.262 463 P C -0.298 177.079 177.300 0.129 0.000 1.182 463 P CA 0.430 63.602 63.100 0.121 0.000 0.761 463 P CB 0.376 32.125 31.700 0.082 0.000 0.795 464 D N 0.404 120.819 120.400 0.025 0.000 2.792 464 D HA -0.203 4.436 4.640 -0.002 0.000 0.192 464 D C 0.368 176.495 176.300 -0.287 0.000 1.007 464 D CA 1.309 55.232 54.000 -0.128 0.000 1.020 464 D CB -1.772 38.899 40.800 -0.215 0.000 1.089 464 D HN 0.391 nan 8.370 nan 0.000 0.438 465 F N 0.609 120.548 119.950 -0.019 0.000 2.664 465 F HA 0.214 4.740 4.527 -0.001 0.000 0.303 465 F C 1.861 177.675 175.800 0.024 0.000 1.092 465 F CA 0.033 58.022 58.000 -0.019 0.000 1.305 465 F CB 0.309 39.277 39.000 -0.053 0.000 1.054 465 F HN -0.157 nan 8.300 nan 0.000 0.565 466 E N 0.634 120.917 120.200 0.138 0.000 2.085 466 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 466 E C 2.038 178.698 176.600 0.101 0.000 0.994 466 E CA 1.494 57.957 56.400 0.104 0.000 0.801 466 E CB -0.190 29.550 29.700 0.066 0.000 0.743 466 E HN 0.482 nan 8.360 nan 0.000 0.453 467 E N 0.371 120.632 120.200 0.102 0.000 2.046 467 E HA -0.143 4.206 4.350 -0.002 0.000 0.190 467 E C 2.059 178.747 176.600 0.146 0.000 0.982 467 E CA 0.784 57.254 56.400 0.117 0.000 0.800 467 E CB -0.052 29.738 29.700 0.149 0.000 0.756 467 E HN 0.221 nan 8.360 nan 0.000 0.449 468 I N 0.755 121.448 120.570 0.205 0.000 2.286 468 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 468 I C 2.484 178.770 176.117 0.281 0.000 1.115 468 I CA 1.162 62.642 61.300 0.300 0.000 1.392 468 I CB -0.452 37.736 38.000 0.315 0.000 1.065 468 I HN 0.252 nan 8.210 nan 0.000 0.418 469 G N 0.321 109.249 108.800 0.213 0.000 2.440 469 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.218 469 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.218 469 G C 1.806 176.760 174.900 0.089 0.000 1.154 469 G CA 1.204 46.394 45.100 0.151 0.000 0.767 469 G HN 0.510 nan 8.290 nan 0.000 0.552 470 S N -0.003 115.734 115.700 0.063 0.000 2.387 470 S HA -0.041 4.428 4.470 -0.002 0.000 0.226 470 S C 2.326 176.904 174.600 -0.037 0.000 1.026 470 S CA 1.327 59.538 58.200 0.019 0.000 0.972 470 S CB -0.357 62.856 63.200 0.022 0.000 0.814 470 S HN 0.102 nan 8.310 nan 0.000 0.477 471 V N 2.757 122.615 119.914 -0.093 0.000 2.332 471 V HA -0.140 3.979 4.120 -0.002 0.000 0.248 471 V C 3.217 179.075 176.094 -0.394 0.000 1.055 471 V CA 1.786 63.886 62.300 -0.333 0.000 1.038 471 V CB -1.598 29.851 31.823 -0.622 0.000 0.651 471 V HN 0.688 nan 8.190 nan 0.000 0.450 472 A N -0.405 122.324 122.820 -0.151 0.000 1.902 472 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 472 A C 2.287 179.919 177.584 0.081 0.000 1.181 472 A CA 2.071 54.168 52.037 0.100 0.000 0.623 472 A CB -0.528 18.654 19.000 0.304 0.000 0.818 472 A HN 0.651 nan 8.150 nan 0.000 0.443 473 E N -0.401 119.825 120.200 0.043 0.000 2.077 473 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 473 E C 2.208 178.861 176.600 0.088 0.000 0.989 473 E CA 1.376 57.811 56.400 0.058 0.000 0.800 473 E CB -0.196 29.519 29.700 0.025 0.000 0.746 473 E HN 0.565 nan 8.360 nan 0.000 0.452 474 S N -0.556 115.151 115.700 0.012 0.000 2.356 474 S HA -0.128 4.341 4.470 -0.002 0.000 0.223 474 S C 2.046 176.644 174.600 -0.004 0.000 1.032 474 S CA 1.305 59.500 58.200 -0.009 0.000 1.005 474 S CB -0.275 62.888 63.200 -0.061 0.000 0.867 474 S HN 0.241 nan 8.310 nan 0.000 0.449 475 V N 1.250 121.145 119.914 -0.032 0.000 2.392 475 V HA -0.115 4.004 4.120 -0.002 0.000 0.249 475 V C 2.023 178.152 176.094 0.058 0.000 1.059 475 V CA 2.116 64.415 62.300 -0.002 0.000 1.051 475 V CB -0.875 30.945 31.823 -0.005 0.000 0.658 475 V HN 0.640 nan 8.190 nan 0.000 0.455 476 F N 1.073 121.009 119.950 -0.023 0.000 2.113 476 F HA -0.137 4.389 4.527 -0.002 0.000 0.297 476 F C 2.409 178.189 175.800 -0.033 0.000 1.103 476 F CA 1.992 59.974 58.000 -0.029 0.000 1.248 476 F CB -0.148 38.832 39.000 -0.034 0.000 0.999 476 F HN 0.173 nan 8.300 nan 0.000 0.475 477 E N -0.170 120.079 120.200 0.083 0.000 2.110 477 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 477 E C 1.506 178.049 176.600 -0.095 0.000 0.988 477 E CA 1.198 57.596 56.400 -0.003 0.000 0.804 477 E CB -0.183 29.554 29.700 0.061 0.000 0.745 477 E HN 0.467 nan 8.360 nan 0.000 0.458 478 N N 0.318 118.974 118.700 -0.074 0.000 2.373 478 N HA 0.001 4.740 4.740 -0.002 0.000 0.181 478 N C -0.138 175.318 175.510 -0.091 0.000 1.082 478 N CA 0.329 53.337 53.050 -0.069 0.000 0.885 478 N CB 0.458 38.921 38.487 -0.040 0.000 0.977 478 N HN 0.067 nan 8.380 nan 0.000 0.462 479 K N 0.269 120.587 120.400 -0.137 0.000 3.209 479 K HA -0.149 4.170 4.320 -0.002 0.000 0.289 479 K C -0.694 175.868 176.600 -0.064 0.000 1.191 479 K CA 0.799 56.999 56.287 -0.144 0.000 0.851 479 K CB -1.018 31.384 32.500 -0.164 0.000 1.242 479 K HN 0.255 nan 8.250 nan 0.000 0.480 480 E N 0.608 120.790 120.200 -0.030 0.000 2.234 480 E HA 0.261 4.610 4.350 -0.002 0.000 0.266 480 E C -2.466 174.156 176.600 0.037 0.000 0.877 480 E CA -2.107 54.295 56.400 0.003 0.000 0.758 480 E CB 2.110 31.811 29.700 0.002 0.000 1.170 480 E HN -0.078 nan 8.360 nan 0.000 0.415 481 P HA 0.029 nan 4.420 nan 0.000 0.268 481 P C -0.328 177.049 177.300 0.128 0.000 1.208 481 P CA -0.122 63.046 63.100 0.114 0.000 0.777 481 P CB 0.779 32.539 31.700 0.100 0.000 0.875 482 V N 3.633 123.665 119.914 0.197 0.000 2.604 482 V HA 0.427 4.546 4.120 -0.002 0.000 0.305 482 V C -0.738 175.591 176.094 0.393 0.000 1.043 482 V CA -0.453 61.971 62.300 0.206 0.000 0.888 482 V CB 1.524 33.378 31.823 0.052 0.000 0.995 482 V HN 0.422 nan 8.190 nan 0.000 0.429 483 F N 6.338 126.371 119.950 0.137 0.000 2.496 483 F HA 0.677 5.204 4.527 -0.001 0.000 0.341 483 F C -0.893 174.976 175.800 0.116 0.000 1.134 483 F CA -1.105 56.972 58.000 0.128 0.000 0.968 483 F CB 1.175 40.226 39.000 0.085 0.000 1.205 483 F HN 0.272 nan 8.300 nan 0.000 0.436 484 L N 6.547 127.711 121.223 -0.097 0.000 2.309 484 L HA 0.503 4.842 4.340 -0.002 0.000 0.282 484 L C -0.148 176.518 176.870 -0.339 0.000 1.036 484 L CA -0.582 54.171 54.840 -0.145 0.000 0.806 484 L CB 1.227 43.282 42.059 -0.007 0.000 1.220 484 L HN 0.534 nan 8.230 nan 0.000 0.429 491 E N 0.335 120.518 120.200 -0.028 0.000 2.651 491 E HA 0.336 4.685 4.350 -0.002 0.000 0.208 491 E C 0.177 176.684 176.600 -0.155 0.000 0.997 491 E CA -0.100 56.242 56.400 -0.097 0.000 1.020 491 E CB 0.880 30.543 29.700 -0.062 0.000 1.052 491 E HN 0.153 nan 8.360 nan 0.000 0.465 492 R N -0.198 120.214 120.500 -0.146 0.000 2.803 492 R HA 0.433 4.772 4.340 -0.002 0.000 0.276 492 R C -1.212 174.816 176.300 -0.453 0.000 0.978 492 R CA -0.768 55.153 56.100 -0.298 0.000 0.939 492 R CB 1.453 31.550 30.300 -0.338 0.000 1.179 492 R HN -0.016 nan 8.270 nan 0.000 0.472 493 Y N 0.986 121.023 120.300 -0.438 0.000 2.334 493 Y HA 0.431 4.979 4.550 -0.003 0.000 0.328 493 Y C -0.333 175.198 175.900 -0.615 0.000 1.130 493 Y CA 0.044 57.952 58.100 -0.320 0.000 1.163 493 Y CB 0.902 39.253 38.460 -0.181 0.000 1.207 493 Y HN 0.356 nan 8.280 nan 0.000 0.471 494 F N 0.737 120.833 119.950 0.244 0.000 2.613 494 F HA 0.422 4.949 4.527 0.000 0.000 0.314 494 F C -0.453 175.433 175.800 0.143 0.000 1.075 494 F CA -1.305 56.797 58.000 0.169 0.000 0.945 494 F CB 1.400 40.504 39.000 0.172 0.000 1.310 494 F HN 0.350 nan 8.300 nan 0.000 0.467 495 N N 1.921 120.789 118.700 0.280 0.000 2.456 495 N HA 0.591 5.330 4.740 -0.002 0.000 0.288 495 N C -1.143 174.480 175.510 0.189 0.000 1.059 495 N CA -0.216 52.908 53.050 0.124 0.000 0.946 495 N CB 1.647 40.220 38.487 0.143 0.000 1.150 495 N HN 0.441 nan 8.380 nan 0.000 0.479 496 I N 1.213 121.839 120.570 0.093 0.000 2.478 496 I HA 0.331 4.500 4.170 -0.002 0.000 0.287 496 I C 0.063 176.269 176.117 0.148 0.000 1.042 496 I CA -0.659 60.654 61.300 0.023 0.000 1.067 496 I CB 2.241 40.132 38.000 -0.182 0.000 1.233 496 I HN 0.179 nan 8.210 nan 0.000 0.431 497 R N 5.516 126.093 120.500 0.127 0.000 2.460 497 R HA 0.625 4.964 4.340 -0.002 0.000 0.303 497 R C -1.764 174.486 176.300 -0.084 0.000 0.968 497 R CA -0.472 55.757 56.100 0.215 0.000 0.889 497 R CB 1.264 31.631 30.300 0.110 0.000 1.123 497 R HN 0.359 nan 8.270 nan 0.000 0.455 498 F N 1.652 121.669 119.950 0.112 0.000 2.403 498 F HA 0.323 4.849 4.527 -0.002 0.000 0.355 498 F C -0.188 175.671 175.800 0.097 0.000 1.119 498 F CA -0.494 57.562 58.000 0.093 0.000 1.007 498 F CB 2.282 41.329 39.000 0.077 0.000 1.194 498 F HN 0.320 nan 8.300 nan 0.000 0.443 499 S N 5.495 121.343 115.700 0.245 0.000 2.532 499 S HA 0.395 4.864 4.470 -0.002 0.000 0.318 499 S C -2.601 172.167 174.600 0.279 0.000 1.083 499 S CA -1.395 56.929 58.200 0.208 0.000 1.131 499 S CB 0.800 64.083 63.200 0.139 0.000 0.973 499 S HN 0.230 nan 8.310 nan 0.000 0.468 500 P HA 0.349 nan 4.420 nan 0.000 0.271 500 P C -0.804 176.630 177.300 0.223 0.000 1.218 500 P CA -0.363 62.838 63.100 0.168 0.000 0.780 500 P CB 0.259 31.987 31.700 0.047 0.000 0.901 501 F N -0.345 119.662 119.950 0.095 0.000 2.613 501 F HA 0.727 5.252 4.527 -0.002 0.000 0.314 501 F C -0.499 175.341 175.800 0.066 0.000 1.075 501 F CA -1.463 56.575 58.000 0.063 0.000 0.945 501 F CB 1.658 40.692 39.000 0.056 0.000 1.310 501 F HN 0.068 nan 8.300 nan 0.000 0.467 502 R N 1.449 122.074 120.500 0.207 0.000 2.711 502 R HA 0.307 4.646 4.340 -0.002 0.000 0.284 502 R C -0.642 175.773 176.300 0.193 0.000 0.968 502 R CA -1.168 54.997 56.100 0.109 0.000 0.924 502 R CB 1.552 31.884 30.300 0.053 0.000 1.162 502 R HN 0.784 nan 8.270 nan 0.000 0.465 503 N N 1.313 120.094 118.700 0.135 0.000 2.454 503 N HA -0.055 4.684 4.740 -0.002 0.000 0.260 503 N C 0.723 176.286 175.510 0.090 0.000 1.218 503 N CA 0.325 53.454 53.050 0.130 0.000 0.904 503 N CB 1.420 39.964 38.487 0.093 0.000 1.065 503 N HN 0.723 nan 8.380 nan 0.000 0.462 504 A N 5.793 128.662 122.820 0.082 0.000 1.892 504 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 504 A C 1.964 179.572 177.584 0.040 0.000 1.188 504 A CA 1.538 53.608 52.037 0.055 0.000 0.631 504 A CB -0.220 18.806 19.000 0.043 0.000 0.822 504 A HN 0.853 nan 8.150 nan 0.000 0.447 505 K N -1.018 119.405 120.400 0.038 0.000 2.067 505 K HA -0.052 4.267 4.320 -0.002 0.000 0.203 505 K C 2.096 178.711 176.600 0.026 0.000 1.048 505 K CA 1.665 57.969 56.287 0.028 0.000 0.954 505 K CB -0.820 31.695 32.500 0.026 0.000 0.737 505 K HN 0.648 nan 8.250 nan 0.000 0.444 506 T N -1.251 113.321 114.554 0.030 0.000 3.054 506 T HA -0.022 4.327 4.350 -0.002 0.000 0.259 506 T C 0.877 175.589 174.700 0.021 0.000 1.092 506 T CA 0.118 62.232 62.100 0.024 0.000 1.121 506 T CB 0.036 68.920 68.868 0.027 0.000 0.912 506 T HN 0.096 nan 8.240 nan 0.000 0.489 507 Q N -0.081 119.734 119.800 0.026 0.000 2.406 507 Q HA -0.129 4.210 4.340 -0.002 0.000 0.236 507 Q C -0.239 175.767 176.000 0.010 0.000 0.799 507 Q CA 0.410 56.225 55.803 0.020 0.000 1.286 507 Q CB -2.404 26.339 28.738 0.010 0.000 1.615 507 Q HN 0.632 nan 8.270 nan 0.000 0.621 508 L N 1.370 122.604 121.223 0.018 0.000 2.462 508 L HA 0.060 4.399 4.340 -0.002 0.000 0.272 508 L C 0.858 177.730 176.870 0.003 0.000 1.166 508 L CA -0.494 54.354 54.840 0.014 0.000 0.880 508 L CB 0.084 42.160 42.059 0.028 0.000 1.142 508 L HN 0.102 nan 8.230 nan 0.000 0.473 509 L N 4.219 125.425 121.223 -0.028 0.000 2.562 509 L HA -0.050 4.289 4.340 -0.002 0.000 0.271 509 L C 1.112 178.022 176.870 0.065 0.000 1.167 509 L CA 0.920 55.715 54.840 -0.075 0.000 0.917 509 L CB 0.261 42.137 42.059 -0.305 0.000 1.187 509 L HN 0.678 nan 8.230 nan 0.000 0.482 510 E N 2.751 122.878 120.200 -0.121 0.000 2.413 510 E HA 0.326 4.675 4.350 -0.002 0.000 0.203 510 E C 0.549 176.908 176.600 -0.402 0.000 0.957 510 E CA 0.524 56.800 56.400 -0.206 0.000 0.950 510 E CB 0.454 30.053 29.700 -0.168 0.000 0.957 510 E HN 0.850 nan 8.360 nan 0.000 0.497 511 G N -0.543 107.869 108.800 -0.647 0.000 2.336 511 G HA2 0.260 4.219 3.960 -0.002 0.000 0.286 511 G HA3 0.260 4.219 3.960 -0.002 0.000 0.286 511 G C -1.705 173.012 174.900 -0.305 0.000 1.269 511 G CA -0.344 44.473 45.100 -0.472 0.000 0.873 511 G HN 0.012 nan 8.290 nan 0.000 0.494 512 V N 0.522 120.504 119.914 0.113 0.000 2.668 512 V HA 0.497 4.616 4.120 -0.002 0.000 0.304 512 V C -0.428 175.904 176.094 0.396 0.000 1.071 512 V CA -0.441 62.048 62.300 0.316 0.000 0.894 512 V CB 1.619 33.615 31.823 0.287 0.000 1.008 512 V HN 0.682 nan 8.190 nan 0.000 0.425 513 I N 5.540 126.340 120.570 0.383 0.000 2.342 513 I HA 0.429 4.598 4.170 -0.002 0.000 0.291 513 I C -0.358 175.789 176.117 0.049 0.000 1.010 513 I CA -0.029 61.371 61.300 0.166 0.000 1.308 513 I CB 1.030 39.062 38.000 0.053 0.000 1.400 513 I HN 0.418 nan 8.210 nan 0.000 0.488 514 I N 5.936 126.477 120.570 -0.048 0.000 2.362 514 I HA 0.323 4.492 4.170 -0.002 0.000 0.289 514 I C -0.369 175.640 176.117 -0.181 0.000 0.994 514 I CA -0.272 60.885 61.300 -0.237 0.000 1.158 514 I CB 1.556 39.385 38.000 -0.286 0.000 1.315 514 I HN 0.479 nan 8.210 nan 0.000 0.451 515 T N 7.223 121.670 114.554 -0.179 0.000 2.792 515 T HA 0.631 4.980 4.350 -0.002 0.000 0.280 515 T C -0.274 174.382 174.700 -0.073 0.000 0.990 515 T CA -0.335 61.704 62.100 -0.101 0.000 0.960 515 T CB 1.351 70.183 68.868 -0.060 0.000 0.939 515 T HN 0.268 nan 8.240 nan 0.000 0.439 516 I N 3.338 123.873 120.570 -0.058 0.000 2.436 516 I HA 0.459 4.628 4.170 -0.002 0.000 0.289 516 I C -0.623 175.529 176.117 0.058 0.000 1.010 516 I CA -0.740 60.550 61.300 -0.016 0.000 1.098 516 I CB 1.750 39.680 38.000 -0.116 0.000 1.266 516 I HN 0.495 nan 8.210 nan 0.000 0.434 517 D N 4.304 124.809 120.400 0.175 0.000 2.547 517 D HA 0.380 5.019 4.640 -0.002 0.000 0.231 517 D C -0.982 175.486 176.300 0.281 0.000 1.099 517 D CA -0.514 53.597 54.000 0.185 0.000 0.901 517 D CB 2.240 43.131 40.800 0.151 0.000 1.478 517 D HN 0.295 nan 8.370 nan 0.000 0.471 518 D N 0.000 120.502 120.400 0.170 0.000 6.856 518 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 518 D CA 0.000 54.025 54.000 0.041 0.000 0.868 518 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 518 D HN 0.000 nan 8.370 nan 0.000 0.683