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 2op6_1_A DATA FIRST_RESID 419 DATA SEQUENCE ADVNPLTLGI ETVGGVMTKL IGRNTVIPTK KSQVFSTAAD SQSAVSIVIY DATA SEQUENCE EGERPMVMDN HKLGNFDVTG IPPAPRGVPQ IEVTFEIDVN GILHVSAEDK DATA SEQUENCE GTGNKNKLTI TNDHNRLSPE DIERMINDAD KFAADDQAQK EKVESRNELE 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 419 A HA 0.000 nan 4.320 nan 0.000 0.244 419 A C 0.000 177.592 177.584 0.013 0.000 1.274 419 A CA 0.000 52.044 52.037 0.012 0.000 0.836 419 A CB 0.000 19.007 19.000 0.012 0.000 0.831 420 D N 1.413 121.821 120.400 0.015 0.000 2.339 420 D HA 0.489 5.140 4.640 0.019 0.000 0.241 420 D C 0.050 176.362 176.300 0.021 0.000 1.183 420 D CA 0.799 54.809 54.000 0.016 0.000 0.859 420 D CB 1.020 41.830 40.800 0.016 0.000 1.067 420 D HN 1.317 nan 8.370 nan 0.000 0.484 421 V N 1.536 121.464 119.914 0.022 0.000 3.159 421 V HA 0.591 4.723 4.120 0.019 0.000 0.308 421 V C -0.555 175.557 176.094 0.031 0.000 1.190 421 V CA -1.313 61.004 62.300 0.027 0.000 1.037 421 V CB 1.824 33.662 31.823 0.025 0.000 1.060 421 V HN 0.594 nan 8.190 nan 0.000 0.437 422 N N 2.424 121.147 118.700 0.039 0.000 2.475 422 N HA 0.265 5.017 4.740 0.019 0.000 0.267 422 N C -1.847 173.689 175.510 0.043 0.000 1.169 422 N CA -1.351 51.726 53.050 0.046 0.000 0.947 422 N CB 1.341 39.865 38.487 0.063 0.000 1.061 422 N HN 0.617 nan 8.380 nan 0.000 0.466 423 P HA 0.033 nan 4.420 nan 0.000 0.225 423 P C 0.076 177.403 177.300 0.045 0.000 1.156 423 P CA 0.806 63.928 63.100 0.037 0.000 0.787 423 P CB 0.642 32.361 31.700 0.031 0.000 0.802 424 L N -1.083 120.175 121.223 0.058 0.000 2.354 424 L HA 0.383 4.734 4.340 0.019 0.000 0.264 424 L C 0.238 177.154 176.870 0.076 0.000 1.008 424 L CA -0.966 53.915 54.840 0.069 0.000 0.819 424 L CB 1.782 43.893 42.059 0.086 0.000 1.339 424 L HN -0.371 nan 8.230 nan 0.000 0.420 425 T N 2.887 117.482 114.554 0.070 0.000 2.934 425 T HA 0.286 4.647 4.350 0.019 0.000 0.306 425 T C -0.147 174.611 174.700 0.097 0.000 1.042 425 T CA 0.211 62.350 62.100 0.065 0.000 1.145 425 T CB 0.058 68.953 68.868 0.045 0.000 0.982 425 T HN 0.224 nan 8.240 nan 0.000 0.544 426 L N 2.423 123.707 121.223 0.101 0.000 2.341 426 L HA 0.782 5.134 4.340 0.019 0.000 0.278 426 L C 0.697 177.584 176.870 0.028 0.000 1.005 426 L CA -0.500 54.453 54.840 0.187 0.000 0.818 426 L CB 1.925 44.187 42.059 0.339 0.000 1.259 426 L HN 0.870 nan 8.230 nan 0.000 0.418 427 G N 2.509 111.371 108.800 0.104 0.000 2.561 427 G HA2 0.627 4.599 3.960 0.019 0.000 0.310 427 G HA3 0.627 4.599 3.960 0.019 0.000 0.310 427 G C -1.686 173.275 174.900 0.103 0.000 1.292 427 G CA -0.577 44.438 45.100 -0.141 0.000 0.811 427 G HN 0.649 nan 8.290 nan 0.000 0.482 428 I N -2.452 118.121 120.570 0.004 0.000 2.892 428 I HA 0.764 4.945 4.170 0.019 0.000 0.306 428 I C -0.425 175.707 176.117 0.024 0.000 1.078 428 I CA -0.989 60.346 61.300 0.057 0.000 1.032 428 I CB 2.584 40.518 38.000 -0.109 0.000 1.229 428 I HN 0.552 nan 8.210 nan 0.000 0.435 429 E N 2.906 123.144 120.200 0.064 0.000 2.290 429 E HA 0.283 4.645 4.350 0.019 0.000 0.277 429 E C -0.623 175.955 176.600 -0.037 0.000 1.035 429 E CA -0.287 56.109 56.400 -0.007 0.000 0.873 429 E CB 0.869 30.604 29.700 0.058 0.000 1.029 429 E HN 0.781 nan 8.360 nan 0.000 0.419 430 T N 0.260 114.804 114.554 -0.016 0.000 2.938 430 T HA 0.278 4.640 4.350 0.019 0.000 0.285 430 T C 0.206 174.910 174.700 0.006 0.000 1.028 430 T CA -0.914 61.199 62.100 0.022 0.000 1.005 430 T CB 1.411 70.339 68.868 0.101 0.000 1.157 430 T HN 0.326 nan 8.240 nan 0.000 0.550 431 V N 1.142 121.068 119.914 0.020 0.000 2.720 431 V HA 0.398 4.529 4.120 0.019 0.000 0.307 431 V C 1.452 177.544 176.094 -0.005 0.000 1.071 431 V CA 2.000 64.304 62.300 0.007 0.000 1.199 431 V CB -0.137 31.695 31.823 0.015 0.000 0.900 431 V HN 1.739 nan 8.190 nan 0.000 0.494 432 G N 3.845 112.637 108.800 -0.013 0.000 2.159 432 G HA2 0.028 4.000 3.960 0.019 0.000 0.227 432 G HA3 0.028 4.000 3.960 0.019 0.000 0.227 432 G C 1.313 176.191 174.900 -0.036 0.000 0.986 432 G CA 0.383 45.471 45.100 -0.021 0.000 0.651 432 G HN 2.552 nan 8.290 nan 0.000 0.523 433 G N -1.767 107.007 108.800 -0.043 0.000 2.225 433 G HA2 0.052 4.024 3.960 0.019 0.000 0.264 433 G HA3 0.052 4.024 3.960 0.019 0.000 0.264 433 G C 0.278 175.113 174.900 -0.109 0.000 1.060 433 G CA 0.534 45.587 45.100 -0.077 0.000 0.833 433 G HN 1.599 nan 8.290 nan 0.000 0.498 434 V N 0.831 120.697 119.914 -0.081 0.000 2.465 434 V HA 0.600 4.731 4.120 0.019 0.000 0.279 434 V C 0.809 176.847 176.094 -0.093 0.000 1.045 434 V CA -0.408 61.847 62.300 -0.074 0.000 0.938 434 V CB 1.639 33.443 31.823 -0.032 0.000 0.986 434 V HN 0.516 nan 8.190 nan 0.000 0.467 435 M N 5.243 124.779 119.600 -0.108 0.000 2.194 435 M HA 0.267 4.759 4.480 0.019 0.000 0.347 435 M C -0.052 176.228 176.300 -0.033 0.000 1.439 435 M CA 0.849 56.091 55.300 -0.097 0.000 1.131 435 M CB 0.422 32.961 32.600 -0.102 0.000 1.733 435 M HN 0.662 nan 8.290 nan 0.000 0.467 436 T N 6.319 120.869 114.554 -0.006 0.000 2.788 436 T HA 0.325 4.686 4.350 0.019 0.000 0.296 436 T C -0.540 174.159 174.700 -0.001 0.000 1.009 436 T CA -0.846 61.274 62.100 0.035 0.000 0.949 436 T CB 0.477 69.432 68.868 0.145 0.000 0.946 436 T HN 0.684 nan 8.240 nan 0.000 0.453 437 K N 4.367 124.755 120.400 -0.021 0.000 2.270 437 K HA 0.274 4.606 4.320 0.019 0.000 0.276 437 K C -0.112 176.416 176.600 -0.119 0.000 1.023 437 K CA -0.615 55.632 56.287 -0.067 0.000 0.955 437 K CB 0.524 33.002 32.500 -0.036 0.000 0.975 437 K HN 0.301 nan 8.250 nan 0.000 0.471 438 L N 3.079 124.143 121.223 -0.265 0.000 2.526 438 L HA 0.310 4.661 4.340 0.019 0.000 0.210 438 L C 0.654 177.420 176.870 -0.172 0.000 1.048 438 L CA 0.447 55.095 54.840 -0.320 0.000 0.852 438 L CB 0.073 41.617 42.059 -0.858 0.000 1.128 438 L HN 0.737 nan 8.230 nan 0.000 0.482 439 I N 0.234 120.727 120.570 -0.128 0.000 2.411 439 I HA 0.335 4.516 4.170 0.019 0.000 0.284 439 I C 0.500 176.623 176.117 0.011 0.000 1.012 439 I CA -0.458 60.839 61.300 -0.004 0.000 1.119 439 I CB 1.627 39.677 38.000 0.084 0.000 1.261 439 I HN 0.005 nan 8.210 nan 0.000 0.448 440 G N 4.702 113.508 108.800 0.009 0.000 2.606 440 G HA2 0.226 4.197 3.960 0.019 0.000 0.252 440 G HA3 0.226 4.197 3.960 0.019 0.000 0.252 440 G C 0.009 174.928 174.900 0.030 0.000 1.206 440 G CA -0.476 44.633 45.100 0.016 0.000 0.861 440 G HN 0.721 nan 8.290 nan 0.000 0.561 441 R N 0.557 121.076 120.500 0.032 0.000 2.640 441 R HA -0.028 4.323 4.340 0.019 0.000 0.270 441 R C 0.363 176.681 176.300 0.030 0.000 1.024 441 R CA 0.519 56.641 56.100 0.036 0.000 1.085 441 R CB 0.038 30.359 30.300 0.034 0.000 0.963 441 R HN 0.656 nan 8.270 nan 0.000 0.426 442 N N 0.787 119.506 118.700 0.031 0.000 2.829 442 N HA -0.152 4.599 4.740 0.019 0.000 0.250 442 N C -1.144 174.381 175.510 0.026 0.000 1.090 442 N CA 1.593 54.659 53.050 0.026 0.000 0.781 442 N CB -1.513 36.987 38.487 0.021 0.000 1.124 442 N HN 0.656 nan 8.380 nan 0.000 0.559 443 T N 0.835 115.408 114.554 0.031 0.000 2.901 443 T HA 0.305 4.667 4.350 0.019 0.000 0.301 443 T C 0.987 175.707 174.700 0.033 0.000 1.012 443 T CA -0.356 61.763 62.100 0.032 0.000 1.135 443 T CB 1.626 70.518 68.868 0.039 0.000 0.936 443 T HN -0.051 nan 8.240 nan 0.000 0.539 444 V N 5.139 125.070 119.914 0.029 0.000 2.655 444 V HA 0.153 4.285 4.120 0.019 0.000 0.300 444 V C 0.683 176.797 176.094 0.033 0.000 1.044 444 V CA -0.189 62.127 62.300 0.028 0.000 1.095 444 V CB 0.199 32.035 31.823 0.023 0.000 0.952 444 V HN 0.700 nan 8.190 nan 0.000 0.485 445 I N 7.403 127.992 120.570 0.033 0.000 2.472 445 I HA 0.339 4.520 4.170 0.019 0.000 0.290 445 I C -1.665 174.471 176.117 0.033 0.000 1.016 445 I CA -1.557 59.765 61.300 0.037 0.000 1.348 445 I CB 1.529 39.549 38.000 0.034 0.000 1.417 445 I HN 0.533 nan 8.210 nan 0.000 0.521 446 P HA 0.313 nan 4.420 nan 0.000 0.278 446 P C -0.721 176.610 177.300 0.052 0.000 1.258 446 P CA -0.303 62.825 63.100 0.048 0.000 0.811 446 P CB 1.701 33.430 31.700 0.048 0.000 1.063 447 T N -0.989 113.605 114.554 0.066 0.000 2.885 447 T HA 0.508 4.869 4.350 0.019 0.000 0.322 447 T C -1.811 172.943 174.700 0.090 0.000 1.387 447 T CA -0.720 61.421 62.100 0.069 0.000 1.041 447 T CB 1.383 70.291 68.868 0.066 0.000 1.287 447 T HN 0.571 nan 8.240 nan 0.000 0.491 448 K N 2.439 122.891 120.400 0.086 0.000 2.482 448 K HA 0.714 5.046 4.320 0.019 0.000 0.251 448 K C -1.760 174.900 176.600 0.099 0.000 0.936 448 K CA -0.740 55.610 56.287 0.106 0.000 0.791 448 K CB 1.281 33.834 32.500 0.088 0.000 1.213 448 K HN 0.402 nan 8.250 nan 0.000 0.428 449 K N 1.388 121.865 120.400 0.128 0.000 2.482 449 K HA 0.389 4.720 4.320 0.019 0.000 0.251 449 K C -1.519 175.156 176.600 0.125 0.000 0.936 449 K CA -0.609 55.737 56.287 0.098 0.000 0.791 449 K CB 2.152 34.692 32.500 0.067 0.000 1.213 449 K HN 0.681 nan 8.250 nan 0.000 0.428 450 S N 1.897 117.656 115.700 0.099 0.000 2.566 450 S HA 0.639 5.120 4.470 0.019 0.000 0.298 450 S C -0.775 173.880 174.600 0.092 0.000 1.083 450 S CA -0.897 57.378 58.200 0.125 0.000 0.978 450 S CB 1.883 65.153 63.200 0.117 0.000 1.073 450 S HN 0.519 nan 8.310 nan 0.000 0.491 451 Q N 0.441 120.327 119.800 0.144 0.000 2.456 451 Q HA 0.600 4.951 4.340 0.019 0.000 0.284 451 Q C -1.587 174.448 176.000 0.058 0.000 1.061 451 Q CA -1.015 54.804 55.803 0.028 0.000 0.799 451 Q CB 2.550 31.234 28.738 -0.090 0.000 1.445 451 Q HN 0.651 nan 8.270 nan 0.000 0.411 452 V N 2.037 121.870 119.914 -0.135 0.000 2.481 452 V HA 0.531 4.663 4.120 0.019 0.000 0.286 452 V C -0.760 175.143 176.094 -0.319 0.000 1.042 452 V CA -0.150 62.114 62.300 -0.060 0.000 0.928 452 V CB 0.559 32.357 31.823 -0.041 0.000 0.986 452 V HN 0.551 nan 8.190 nan 0.000 0.462 453 F N 1.507 121.465 119.950 0.014 0.000 2.654 453 F HA 0.760 5.302 4.527 0.024 0.000 0.334 453 F C 0.520 176.325 175.800 0.008 0.000 1.078 453 F CA -0.407 57.597 58.000 0.007 0.000 0.986 453 F CB 2.251 41.254 39.000 0.006 0.000 1.362 453 F HN 0.500 nan 8.300 nan 0.000 0.498 454 S N -1.099 114.718 115.700 0.195 0.000 2.851 454 S HA 0.593 5.075 4.470 0.019 0.000 0.313 454 S C -1.012 173.648 174.600 0.100 0.000 1.163 454 S CA -0.555 57.712 58.200 0.110 0.000 0.850 454 S CB 1.204 64.438 63.200 0.056 0.000 1.245 454 S HN 0.717 nan 8.310 nan 0.000 0.558 455 T N 0.175 114.766 114.554 0.062 0.000 2.910 455 T HA 0.645 5.006 4.350 0.019 0.000 0.293 455 T C 0.908 175.630 174.700 0.038 0.000 1.015 455 T CA -0.105 62.022 62.100 0.044 0.000 1.094 455 T CB 1.184 70.071 68.868 0.031 0.000 0.968 455 T HN 0.771 nan 8.240 nan 0.000 0.521 456 A N 1.290 124.128 122.820 0.030 0.000 2.178 456 A HA 0.666 4.997 4.320 0.019 0.000 0.211 456 A C 1.184 178.777 177.584 0.016 0.000 1.157 456 A CA 0.352 52.403 52.037 0.024 0.000 0.780 456 A CB -0.381 18.630 19.000 0.020 0.000 0.828 456 A HN 1.326 nan 8.150 nan 0.000 0.476 457 A N -0.417 122.411 122.820 0.014 0.000 2.515 457 A HA 0.588 4.919 4.320 0.019 0.000 0.296 457 A C -1.462 176.129 177.584 0.011 0.000 1.094 457 A CA -0.714 51.330 52.037 0.010 0.000 0.718 457 A CB 0.642 19.647 19.000 0.008 0.000 1.307 457 A HN 0.077 nan 8.150 nan 0.000 0.408 458 D N 0.618 121.024 120.400 0.009 0.000 2.449 458 D HA 0.264 4.916 4.640 0.019 0.000 0.236 458 D C 0.861 177.166 176.300 0.009 0.000 1.149 458 D CA 1.628 55.633 54.000 0.009 0.000 0.878 458 D CB 0.897 41.702 40.800 0.007 0.000 1.198 458 D HN 0.654 nan 8.370 nan 0.000 0.446 459 S N -0.062 115.644 115.700 0.010 0.000 3.587 459 S HA -0.262 4.220 4.470 0.019 0.000 0.337 459 S C 0.152 174.758 174.600 0.010 0.000 1.119 459 S CA 0.690 58.896 58.200 0.009 0.000 0.976 459 S CB -0.975 62.230 63.200 0.008 0.000 0.922 459 S HN 0.569 nan 8.310 nan 0.000 0.503 460 Q N 0.792 120.599 119.800 0.012 0.000 2.314 460 Q HA 0.411 4.763 4.340 0.019 0.000 0.257 460 Q C 1.105 177.114 176.000 0.014 0.000 0.975 460 Q CA 0.343 56.153 55.803 0.012 0.000 0.933 460 Q CB 0.613 29.359 28.738 0.013 0.000 1.195 460 Q HN 0.530 nan 8.270 nan 0.000 0.426 461 S N 2.022 117.730 115.700 0.013 0.000 2.535 461 S HA 0.429 4.910 4.470 0.019 0.000 0.214 461 S C 0.246 174.856 174.600 0.018 0.000 0.980 461 S CA 0.038 58.248 58.200 0.015 0.000 0.907 461 S CB 0.661 63.869 63.200 0.013 0.000 0.790 461 S HN 0.552 nan 8.310 nan 0.000 0.510 462 A N 0.938 123.767 122.820 0.015 0.000 2.587 462 A HA 0.769 5.101 4.320 0.019 0.000 0.293 462 A C -0.747 176.841 177.584 0.007 0.000 1.087 462 A CA -0.599 51.447 52.037 0.015 0.000 0.692 462 A CB 1.448 20.457 19.000 0.015 0.000 1.291 462 A HN 0.929 nan 8.150 nan 0.000 0.407 463 V N -1.476 118.438 119.914 -0.001 0.000 2.914 463 V HA 0.896 5.027 4.120 0.019 0.000 0.314 463 V C -0.200 175.854 176.094 -0.068 0.000 1.084 463 V CA -0.641 61.642 62.300 -0.027 0.000 0.963 463 V CB 1.732 33.541 31.823 -0.024 0.000 1.025 463 V HN 0.812 nan 8.190 nan 0.000 0.432 464 S N 4.165 119.805 115.700 -0.102 0.000 2.433 464 S HA 0.660 5.142 4.470 0.019 0.000 0.310 464 S C -0.399 174.045 174.600 -0.259 0.000 1.097 464 S CA -0.439 57.665 58.200 -0.160 0.000 1.103 464 S CB 0.864 64.003 63.200 -0.102 0.000 0.992 464 S HN 0.606 nan 8.310 nan 0.000 0.469 465 I N 4.240 124.524 120.570 -0.477 0.000 2.301 465 I HA 0.293 4.475 4.170 0.019 0.000 0.292 465 I C -0.329 175.512 176.117 -0.460 0.000 1.046 465 I CA -0.529 60.414 61.300 -0.595 0.000 1.282 465 I CB 0.313 37.626 38.000 -1.146 0.000 1.409 465 I HN 0.240 nan 8.210 nan 0.000 0.484 466 V N 7.960 127.738 119.914 -0.226 0.000 2.376 466 V HA 0.449 4.580 4.120 0.019 0.000 0.287 466 V C 0.161 176.229 176.094 -0.044 0.000 1.015 466 V CA -0.579 61.642 62.300 -0.132 0.000 0.834 466 V CB 1.816 33.641 31.823 0.004 0.000 1.001 466 V HN 0.413 nan 8.190 nan 0.000 0.428 467 I N 5.557 126.030 120.570 -0.162 0.000 2.331 467 I HA 0.481 4.662 4.170 0.019 0.000 0.292 467 I C -0.709 175.272 176.117 -0.228 0.000 0.998 467 I CA -0.177 61.096 61.300 -0.045 0.000 1.267 467 I CB 0.798 38.738 38.000 -0.099 0.000 1.386 467 I HN 0.468 nan 8.210 nan 0.000 0.476 468 Y N 4.094 124.432 120.300 0.064 0.000 2.536 468 Y HA 0.458 5.028 4.550 0.033 0.000 0.347 468 Y C -0.153 175.793 175.900 0.075 0.000 1.000 468 Y CA -0.895 57.219 58.100 0.023 0.000 1.051 468 Y CB 1.984 40.451 38.460 0.012 0.000 1.259 468 Y HN 0.517 nan 8.280 nan 0.000 0.468 469 E N 1.264 121.609 120.200 0.242 0.000 2.222 469 E HA 0.815 5.177 4.350 0.019 0.000 0.267 469 E C -0.533 176.188 176.600 0.203 0.000 0.884 469 E CA -1.018 55.503 56.400 0.203 0.000 0.764 469 E CB 2.404 32.209 29.700 0.175 0.000 1.169 469 E HN 0.832 nan 8.360 nan 0.000 0.413 470 G N 1.822 110.710 108.800 0.146 0.000 2.361 470 G HA2 -0.018 3.954 3.960 0.019 0.000 0.305 470 G HA3 -0.018 3.954 3.960 0.019 0.000 0.305 470 G C -0.385 174.563 174.900 0.079 0.000 1.367 470 G CA -0.628 44.542 45.100 0.116 0.000 0.951 470 G HN 0.381 nan 8.290 nan 0.000 0.615 471 E N -0.218 120.022 120.200 0.067 0.000 2.476 471 E HA 0.107 4.468 4.350 0.019 0.000 0.199 471 E C 1.001 177.625 176.600 0.041 0.000 1.021 471 E CA 0.112 56.543 56.400 0.052 0.000 0.907 471 E CB 0.296 30.028 29.700 0.054 0.000 0.974 471 E HN 0.369 nan 8.360 nan 0.000 0.489 472 R N 1.628 122.149 120.500 0.034 0.000 2.531 472 R HA 0.163 4.514 4.340 0.019 0.000 0.273 472 R C -1.524 174.765 176.300 -0.019 0.000 1.070 472 R CA -1.925 54.183 56.100 0.013 0.000 1.112 472 R CB -0.264 30.037 30.300 0.001 0.000 1.049 472 R HN -0.105 nan 8.270 nan 0.000 0.508 473 P HA -0.037 nan 4.420 nan 0.000 0.221 473 P C 0.073 177.331 177.300 -0.071 0.000 1.150 473 P CA 1.247 64.324 63.100 -0.038 0.000 0.800 473 P CB 0.409 32.093 31.700 -0.027 0.000 0.787 474 M N 0.223 119.769 119.600 -0.091 0.000 2.294 474 M HA 0.111 4.603 4.480 0.019 0.000 0.335 474 M C 1.490 177.672 176.300 -0.197 0.000 1.079 474 M CA -0.940 54.283 55.300 -0.127 0.000 0.982 474 M CB 1.763 34.300 32.600 -0.104 0.000 1.651 474 M HN -0.296 nan 8.290 nan 0.000 0.437 475 V N 2.281 122.002 119.914 -0.323 0.000 2.720 475 V HA -0.257 3.874 4.120 0.019 0.000 0.256 475 V C 1.860 177.714 176.094 -0.400 0.000 1.082 475 V CA 1.867 63.783 62.300 -0.642 0.000 1.101 475 V CB -1.302 29.758 31.823 -1.272 0.000 0.693 475 V HN 0.971 nan 8.190 nan 0.000 0.479 476 M N 0.041 119.523 119.600 -0.196 0.000 2.267 476 M HA -0.119 4.373 4.480 0.019 0.000 0.263 476 M C 1.272 177.556 176.300 -0.028 0.000 1.063 476 M CA 2.361 57.619 55.300 -0.070 0.000 1.090 476 M CB -0.803 31.763 32.600 -0.056 0.000 1.392 476 M HN 0.253 nan 8.290 nan 0.000 0.422 477 D N 0.816 121.183 120.400 -0.056 0.000 2.339 477 D HA 0.162 4.814 4.640 0.019 0.000 0.217 477 D C -0.020 176.300 176.300 0.033 0.000 1.050 477 D CA 0.178 54.167 54.000 -0.018 0.000 0.856 477 D CB 0.069 40.838 40.800 -0.052 0.000 0.922 477 D HN 0.464 nan 8.370 nan 0.000 0.518 478 N N -0.019 118.706 118.700 0.041 0.000 2.518 478 N HA 0.081 4.832 4.740 0.019 0.000 0.284 478 N C -0.404 175.314 175.510 0.348 0.000 1.230 478 N CA -0.393 52.751 53.050 0.157 0.000 0.941 478 N CB 1.164 39.714 38.487 0.105 0.000 1.219 478 N HN 0.070 nan 8.380 nan 0.000 0.560 479 H N 0.704 119.935 119.070 0.269 0.000 2.597 479 H HA 0.132 4.698 4.556 0.015 0.000 0.303 479 H C -0.378 175.013 175.328 0.104 0.000 1.057 479 H CA -0.435 55.725 56.048 0.186 0.000 1.261 479 H CB 0.746 30.563 29.762 0.091 0.000 1.397 479 H HN 0.360 nan 8.280 nan 0.000 0.461 480 K N 5.086 125.179 120.400 -0.510 0.000 2.401 480 K HA 0.054 4.385 4.320 0.019 0.000 0.278 480 K C 0.307 176.400 176.600 -0.845 0.000 1.018 480 K CA -0.168 55.529 56.287 -0.984 0.000 0.981 480 K CB 0.658 32.661 32.500 -0.828 0.000 0.933 480 K HN 0.706 nan 8.250 nan 0.000 0.477 481 L N 2.612 123.489 121.223 -0.577 0.000 2.672 481 L HA 0.323 4.675 4.340 0.019 0.000 0.236 481 L C 0.820 177.550 176.870 -0.233 0.000 1.092 481 L CA 0.093 54.723 54.840 -0.350 0.000 0.887 481 L CB 0.912 42.849 42.059 -0.204 0.000 1.168 481 L HN 0.943 nan 8.230 nan 0.000 0.502 482 G N 0.193 108.840 108.800 -0.256 0.000 2.316 482 G HA2 0.308 4.279 3.960 0.019 0.000 0.296 482 G HA3 0.308 4.279 3.960 0.019 0.000 0.296 482 G C -2.138 172.678 174.900 -0.141 0.000 1.399 482 G CA -0.520 44.493 45.100 -0.145 0.000 0.833 482 G HN 0.212 nan 8.290 nan 0.000 0.565 483 N N -1.902 116.767 118.700 -0.052 0.000 2.710 483 N HA 0.841 5.592 4.740 0.019 0.000 0.257 483 N C -0.882 174.668 175.510 0.066 0.000 1.327 483 N CA -0.928 52.069 53.050 -0.089 0.000 0.861 483 N CB 2.159 40.574 38.487 -0.120 0.000 1.532 483 N HN 1.377 nan 8.380 nan 0.000 0.499 484 F N -2.329 117.585 119.950 -0.059 0.000 2.741 484 F HA 0.718 5.253 4.527 0.013 0.000 0.313 484 F C -1.934 173.846 175.800 -0.033 0.000 1.153 484 F CA -0.942 57.031 58.000 -0.045 0.000 0.931 484 F CB 1.133 40.105 39.000 -0.046 0.000 1.335 484 F HN 0.304 nan 8.300 nan 0.000 0.460 485 D N 0.815 121.353 120.400 0.230 0.000 2.340 485 D HA 0.650 5.302 4.640 0.019 0.000 0.240 485 D C -1.077 175.352 176.300 0.215 0.000 1.001 485 D CA -0.395 53.666 54.000 0.101 0.000 0.888 485 D CB 2.589 43.424 40.800 0.059 0.000 1.310 485 D HN 0.514 nan 8.370 nan 0.000 0.474 486 V N 1.193 121.178 119.914 0.120 0.000 2.417 486 V HA 0.613 4.745 4.120 0.019 0.000 0.291 486 V C 0.467 176.601 176.094 0.066 0.000 1.024 486 V CA -0.518 61.854 62.300 0.119 0.000 0.861 486 V CB 1.430 33.325 31.823 0.120 0.000 0.985 486 V HN 0.798 nan 8.190 nan 0.000 0.436 487 T N 0.063 114.652 114.554 0.058 0.000 2.883 487 T HA 0.733 5.094 4.350 0.019 0.000 0.284 487 T C 0.761 175.481 174.700 0.034 0.000 1.041 487 T CA -0.100 62.023 62.100 0.039 0.000 1.007 487 T CB 1.703 70.591 68.868 0.034 0.000 1.220 487 T HN 1.882 nan 8.240 nan 0.000 0.552 488 G N 0.454 109.269 108.800 0.026 0.000 2.160 488 G HA2 -0.183 3.789 3.960 0.019 0.000 0.244 488 G HA3 -0.183 3.789 3.960 0.019 0.000 0.244 488 G C 0.016 174.930 174.900 0.023 0.000 1.022 488 G CA 0.052 45.165 45.100 0.022 0.000 0.741 488 G HN 0.974 nan 8.290 nan 0.000 0.508 489 I N 1.648 122.232 120.570 0.025 0.000 2.436 489 I HA 0.211 4.392 4.170 0.019 0.000 0.289 489 I C -1.580 174.549 176.117 0.020 0.000 1.083 489 I CA -1.964 59.351 61.300 0.025 0.000 1.372 489 I CB 0.754 38.770 38.000 0.028 0.000 1.408 489 I HN -0.093 nan 8.210 nan 0.000 0.516 490 P HA 0.086 nan 4.420 nan 0.000 0.268 490 P C -2.342 174.967 177.300 0.015 0.000 1.205 490 P CA -0.925 62.185 63.100 0.015 0.000 0.771 490 P CB -0.322 31.387 31.700 0.015 0.000 0.858 491 P HA 0.232 nan 4.420 nan 0.000 0.264 491 P C -0.935 176.372 177.300 0.012 0.000 1.193 491 P CA 0.423 63.530 63.100 0.012 0.000 0.763 491 P CB 0.425 32.130 31.700 0.010 0.000 0.810 492 A N 4.539 127.366 122.820 0.012 0.000 2.606 492 A HA 0.710 5.042 4.320 0.019 0.000 0.293 492 A C -3.012 174.579 177.584 0.012 0.000 1.082 492 A CA -1.737 50.307 52.037 0.012 0.000 0.685 492 A CB 0.781 19.789 19.000 0.014 0.000 1.284 492 A HN 0.237 nan 8.150 nan 0.000 0.408 493 P HA 0.147 nan 4.420 nan 0.000 0.269 493 P C -0.242 177.065 177.300 0.012 0.000 1.215 493 P CA -0.318 62.787 63.100 0.009 0.000 0.780 493 P CB 0.364 32.068 31.700 0.007 0.000 0.898 494 R N 1.890 122.397 120.500 0.011 0.000 2.500 494 R HA -0.001 4.350 4.340 0.019 0.000 0.281 494 R C 1.171 177.480 176.300 0.014 0.000 0.953 494 R CA 1.691 57.799 56.100 0.014 0.000 1.108 494 R CB -1.045 29.262 30.300 0.011 0.000 0.901 494 R HN 0.877 nan 8.270 nan 0.000 0.410 495 G N 2.107 110.918 108.800 0.019 0.000 2.179 495 G HA2 -0.294 3.678 3.960 0.019 0.000 0.260 495 G HA3 -0.294 3.678 3.960 0.019 0.000 0.260 495 G C 0.566 175.474 174.900 0.014 0.000 0.977 495 G CA 0.264 45.373 45.100 0.016 0.000 0.641 495 G HN 0.487 nan 8.290 nan 0.000 0.533 496 V N 1.253 121.176 119.914 0.016 0.000 2.374 496 V HA 0.110 4.241 4.120 0.019 0.000 0.241 496 V C -0.581 175.525 176.094 0.021 0.000 1.034 496 V CA 1.685 63.994 62.300 0.015 0.000 1.037 496 V CB -0.820 31.011 31.823 0.013 0.000 0.682 496 V HN 0.304 nan 8.190 nan 0.000 0.463 497 P HA 0.077 nan 4.420 nan 0.000 0.267 497 P C -0.637 176.689 177.300 0.043 0.000 1.200 497 P CA 0.567 63.688 63.100 0.034 0.000 0.772 497 P CB 0.175 31.898 31.700 0.039 0.000 0.855 498 Q N 2.296 122.124 119.800 0.046 0.000 2.357 498 Q HA 0.423 4.774 4.340 0.019 0.000 0.266 498 Q C -0.746 175.300 176.000 0.077 0.000 1.021 498 Q CA -0.358 55.477 55.803 0.054 0.000 0.784 498 Q CB 1.339 30.098 28.738 0.036 0.000 1.243 498 Q HN 0.369 nan 8.270 nan 0.000 0.465 499 I N 1.483 122.122 120.570 0.115 0.000 2.354 499 I HA 0.182 4.363 4.170 0.019 0.000 0.286 499 I C 0.333 176.568 176.117 0.197 0.000 1.007 499 I CA -0.363 61.021 61.300 0.140 0.000 1.167 499 I CB 1.540 39.622 38.000 0.135 0.000 1.320 499 I HN 0.407 nan 8.210 nan 0.000 0.458 500 E N 6.053 126.351 120.200 0.162 0.000 2.194 500 E HA 0.472 4.834 4.350 0.019 0.000 0.284 500 E C -1.301 175.432 176.600 0.221 0.000 1.035 500 E CA -0.515 55.996 56.400 0.184 0.000 0.836 500 E CB 1.022 30.797 29.700 0.124 0.000 1.070 500 E HN 0.391 nan 8.360 nan 0.000 0.401 501 V N 4.554 124.648 119.914 0.300 0.000 2.398 501 V HA 0.299 4.431 4.120 0.019 0.000 0.286 501 V C -0.142 176.142 176.094 0.317 0.000 1.026 501 V CA -0.658 61.818 62.300 0.292 0.000 0.868 501 V CB 1.749 33.700 31.823 0.213 0.000 0.982 501 V HN 0.740 nan 8.190 nan 0.000 0.443 502 T N 5.702 120.446 114.554 0.317 0.000 2.779 502 T HA 0.610 4.971 4.350 0.019 0.000 0.280 502 T C -0.747 174.228 174.700 0.458 0.000 0.987 502 T CA -0.150 62.138 62.100 0.313 0.000 0.966 502 T CB 0.615 69.598 68.868 0.192 0.000 0.933 502 T HN 0.270 nan 8.240 nan 0.000 0.442 503 F N 2.463 122.477 119.950 0.107 0.000 2.427 503 F HA 0.470 5.024 4.527 0.046 0.000 0.346 503 F C 0.642 176.497 175.800 0.092 0.000 1.120 503 F CA -1.506 56.553 58.000 0.098 0.000 1.033 503 F CB 1.366 40.415 39.000 0.082 0.000 1.126 503 F HN 0.518 nan 8.300 nan 0.000 0.462 504 E N 4.685 125.009 120.200 0.207 0.000 2.218 504 E HA 0.487 4.849 4.350 0.019 0.000 0.263 504 E C -1.383 175.312 176.600 0.158 0.000 0.879 504 E CA -0.476 56.030 56.400 0.177 0.000 0.762 504 E CB 1.226 31.023 29.700 0.162 0.000 1.166 504 E HN 0.558 nan 8.360 nan 0.000 0.415 505 I N 4.817 125.463 120.570 0.127 0.000 2.304 505 I HA 0.168 4.349 4.170 0.019 0.000 0.291 505 I C 0.253 176.431 176.117 0.102 0.000 1.018 505 I CA -0.786 60.565 61.300 0.085 0.000 1.260 505 I CB 0.750 38.790 38.000 0.068 0.000 1.390 505 I HN 0.583 nan 8.210 nan 0.000 0.475 506 D N 5.390 125.865 120.400 0.125 0.000 2.433 506 D HA 0.001 4.653 4.640 0.019 0.000 0.255 506 D C 0.974 177.318 176.300 0.074 0.000 1.226 506 D CA -0.583 53.491 54.000 0.124 0.000 1.015 506 D CB 0.926 41.846 40.800 0.200 0.000 1.091 506 D HN 0.211 nan 8.370 nan 0.000 0.527 507 V N 0.302 120.252 119.914 0.059 0.000 2.720 507 V HA -0.179 3.952 4.120 0.019 0.000 0.256 507 V C 1.003 177.117 176.094 0.035 0.000 1.082 507 V CA 1.577 63.901 62.300 0.041 0.000 1.101 507 V CB -0.833 31.009 31.823 0.031 0.000 0.693 507 V HN 0.433 nan 8.190 nan 0.000 0.479 508 N N 0.416 119.141 118.700 0.041 0.000 2.398 508 N HA 0.122 4.873 4.740 0.019 0.000 0.188 508 N C 1.446 176.966 175.510 0.017 0.000 1.122 508 N CA 0.953 54.020 53.050 0.028 0.000 0.866 508 N CB 0.631 39.137 38.487 0.033 0.000 0.970 508 N HN 0.630 nan 8.380 nan 0.000 0.462 509 G N 1.048 109.860 108.800 0.020 0.000 2.143 509 G HA2 -0.268 3.704 3.960 0.019 0.000 0.249 509 G HA3 -0.268 3.704 3.960 0.019 0.000 0.249 509 G C -0.017 174.869 174.900 -0.023 0.000 0.981 509 G CA -0.228 44.876 45.100 0.006 0.000 0.665 509 G HN 0.317 nan 8.290 nan 0.000 0.528 510 I N 0.699 121.243 120.570 -0.043 0.000 2.365 510 I HA 0.475 4.657 4.170 0.019 0.000 0.291 510 I C 0.493 176.427 176.117 -0.305 0.000 1.004 510 I CA -1.014 60.189 61.300 -0.162 0.000 1.311 510 I CB 1.392 39.297 38.000 -0.159 0.000 1.401 510 I HN 0.122 nan 8.210 nan 0.000 0.491 511 L N 7.739 128.765 121.223 -0.328 0.000 2.305 511 L HA 0.382 4.734 4.340 0.019 0.000 0.281 511 L C -0.729 175.824 176.870 -0.527 0.000 1.085 511 L CA 0.297 54.953 54.840 -0.305 0.000 0.813 511 L CB 0.228 42.186 42.059 -0.168 0.000 1.157 511 L HN 0.450 nan 8.230 nan 0.000 0.436 512 H N 4.785 123.796 119.070 -0.097 0.000 2.609 512 H HA 0.515 5.086 4.556 0.026 0.000 0.344 512 H C -1.133 174.096 175.328 -0.165 0.000 1.040 512 H CA -0.713 55.266 56.048 -0.115 0.000 1.216 512 H CB 1.880 31.600 29.762 -0.070 0.000 1.529 512 H HN 0.411 nan 8.280 nan 0.000 0.519 513 V N 3.091 122.944 119.914 -0.102 0.000 2.495 513 V HA 0.387 4.519 4.120 0.019 0.000 0.298 513 V C 0.037 176.154 176.094 0.039 0.000 1.031 513 V CA -0.588 61.630 62.300 -0.136 0.000 0.871 513 V CB 1.635 33.274 31.823 -0.307 0.000 0.988 513 V HN 0.929 nan 8.190 nan 0.000 0.432 514 S N 2.928 118.710 115.700 0.137 0.000 2.627 514 S HA 0.994 5.476 4.470 0.019 0.000 0.283 514 S C -0.627 174.148 174.600 0.292 0.000 1.127 514 S CA -0.519 57.751 58.200 0.117 0.000 0.863 514 S CB 2.400 65.610 63.200 0.017 0.000 1.121 514 S HN 1.424 nan 8.310 nan 0.000 0.479 515 A N 0.442 123.438 122.820 0.294 0.000 2.549 515 A HA 0.858 5.189 4.320 0.019 0.000 0.297 515 A C -1.124 176.569 177.584 0.181 0.000 1.061 515 A CA -0.608 51.594 52.037 0.274 0.000 0.690 515 A CB 1.757 20.953 19.000 0.325 0.000 1.287 515 A HN 0.988 nan 8.150 nan 0.000 0.402 516 E N 1.351 121.637 120.200 0.143 0.000 2.304 516 E HA 0.323 4.684 4.350 0.019 0.000 0.277 516 E C -1.779 174.877 176.600 0.094 0.000 0.898 516 E CA -0.603 55.858 56.400 0.101 0.000 0.764 516 E CB 1.666 31.413 29.700 0.077 0.000 1.216 516 E HN 0.584 nan 8.360 nan 0.000 0.419 517 D N 4.028 124.474 120.400 0.078 0.000 2.338 517 D HA 0.068 4.720 4.640 0.019 0.000 0.255 517 D C 0.511 176.843 176.300 0.054 0.000 1.237 517 D CA 0.227 54.267 54.000 0.066 0.000 0.883 517 D CB 1.140 41.973 40.800 0.056 0.000 1.087 517 D HN 0.458 nan 8.370 nan 0.000 0.485 518 K N 2.211 122.643 120.400 0.053 0.000 2.147 518 K HA -0.063 4.268 4.320 0.019 0.000 0.205 518 K C 1.883 178.502 176.600 0.033 0.000 1.049 518 K CA 1.028 57.340 56.287 0.042 0.000 0.936 518 K CB 0.095 32.619 32.500 0.041 0.000 0.722 518 K HN 0.532 nan 8.250 nan 0.000 0.446 519 G N 0.534 109.353 108.800 0.032 0.000 2.422 519 G HA2 -0.232 3.740 3.960 0.019 0.000 0.218 519 G HA3 -0.232 3.740 3.960 0.019 0.000 0.218 519 G C 1.515 176.428 174.900 0.023 0.000 1.140 519 G CA 1.526 46.642 45.100 0.025 0.000 0.775 519 G HN 0.451 nan 8.290 nan 0.000 0.545 520 T N -4.716 109.854 114.554 0.026 0.000 2.959 520 T HA 0.402 4.763 4.350 0.019 0.000 0.254 520 T C 1.912 176.626 174.700 0.023 0.000 1.003 520 T CA 0.920 63.034 62.100 0.023 0.000 0.950 520 T CB 0.466 69.349 68.868 0.024 0.000 1.090 520 T HN 1.323 nan 8.240 nan 0.000 0.503 521 G N 2.113 110.929 108.800 0.027 0.000 2.184 521 G HA2 -0.268 3.704 3.960 0.019 0.000 0.264 521 G HA3 -0.268 3.704 3.960 0.019 0.000 0.264 521 G C -0.075 174.841 174.900 0.027 0.000 0.975 521 G CA -0.034 45.082 45.100 0.025 0.000 0.642 521 G HN 0.630 nan 8.290 nan 0.000 0.536 522 N N 1.518 120.237 118.700 0.031 0.000 2.454 522 N HA 0.434 5.185 4.740 0.019 0.000 0.260 522 N C 0.483 176.021 175.510 0.045 0.000 1.218 522 N CA 0.977 54.047 53.050 0.033 0.000 0.904 522 N CB 0.754 39.263 38.487 0.037 0.000 1.065 522 N HN 0.874 nan 8.380 nan 0.000 0.462 523 K N 0.251 120.673 120.400 0.036 0.000 2.509 523 K HA 0.612 4.943 4.320 0.019 0.000 0.266 523 K C -1.078 175.531 176.600 0.014 0.000 0.987 523 K CA -0.939 55.372 56.287 0.041 0.000 0.868 523 K CB 2.012 34.526 32.500 0.023 0.000 1.421 523 K HN 0.312 nan 8.250 nan 0.000 0.444 524 N N 0.037 118.731 118.700 -0.010 0.000 2.825 524 N HA 0.437 5.188 4.740 0.019 0.000 0.253 524 N C -2.178 172.997 175.510 -0.558 0.000 1.426 524 N CA -0.571 52.358 53.050 -0.202 0.000 0.851 524 N CB 2.296 40.749 38.487 -0.056 0.000 1.470 524 N HN 0.784 nan 8.380 nan 0.000 0.517 525 K N -0.023 119.825 120.400 -0.920 0.000 2.607 525 K HA 0.693 5.025 4.320 0.019 0.000 0.287 525 K C -2.095 173.992 176.600 -0.854 0.000 0.996 525 K CA -0.827 54.911 56.287 -0.914 0.000 0.876 525 K CB 1.624 33.904 32.500 -0.366 0.000 1.496 525 K HN 0.304 nan 8.250 nan 0.000 0.415 526 L N 0.603 121.512 121.223 -0.522 0.000 2.513 526 L HA 0.442 4.793 4.340 0.019 0.000 0.261 526 L C -1.550 175.262 176.870 -0.097 0.000 0.945 526 L CA 0.143 54.849 54.840 -0.223 0.000 0.848 526 L CB 2.728 44.757 42.059 -0.050 0.000 1.334 526 L HN 0.838 nan 8.230 nan 0.000 0.407 527 T N 5.520 120.046 114.554 -0.048 0.000 2.799 527 T HA 0.560 4.922 4.350 0.019 0.000 0.286 527 T C -0.220 174.422 174.700 -0.096 0.000 0.973 527 T CA -0.227 61.847 62.100 -0.044 0.000 1.035 527 T CB 0.738 69.651 68.868 0.074 0.000 0.932 527 T HN 0.284 nan 8.240 nan 0.000 0.469 528 I N 4.991 125.461 120.570 -0.165 0.000 2.291 528 I HA 0.201 4.382 4.170 0.019 0.000 0.290 528 I C 1.370 177.417 176.117 -0.117 0.000 1.050 528 I CA -0.599 60.629 61.300 -0.121 0.000 1.245 528 I CB 0.072 37.992 38.000 -0.133 0.000 1.405 528 I HN 0.697 nan 8.210 nan 0.000 0.478 529 T N 1.822 116.343 114.554 -0.056 0.000 2.849 529 T HA 0.161 4.523 4.350 0.019 0.000 0.284 529 T C 0.819 175.493 174.700 -0.042 0.000 1.004 529 T CA -0.530 61.544 62.100 -0.044 0.000 1.021 529 T CB 1.361 70.236 68.868 0.012 0.000 1.013 529 T HN 0.422 nan 8.240 nan 0.000 0.527 530 N N -0.222 118.446 118.700 -0.054 0.000 2.314 530 N HA 0.067 4.819 4.740 0.019 0.000 0.200 530 N C 0.636 176.093 175.510 -0.089 0.000 1.135 530 N CA -0.026 52.993 53.050 -0.053 0.000 0.835 530 N CB -0.109 38.351 38.487 -0.045 0.000 0.989 530 N HN 0.535 nan 8.380 nan 0.000 0.478 531 D N -1.198 119.116 120.400 -0.143 0.000 2.240 531 D HA 0.019 4.671 4.640 0.019 0.000 0.206 531 D C -0.125 175.832 176.300 -0.571 0.000 0.963 531 D CA 0.931 54.713 54.000 -0.363 0.000 0.863 531 D CB 0.212 40.736 40.800 -0.458 0.000 0.973 531 D HN 0.360 nan 8.370 nan 0.000 0.501 532 H N 0.089 119.159 119.070 -0.001 0.000 2.679 532 H HA 0.244 4.775 4.556 -0.041 0.000 0.360 532 H C -0.125 175.214 175.328 0.018 0.000 1.105 532 H CA -0.512 55.538 56.048 0.005 0.000 1.196 532 H CB 1.324 31.085 29.762 -0.000 0.000 1.636 532 H HN -0.075 nan 8.280 nan 0.000 0.531 533 N N 1.235 120.015 118.700 0.134 0.000 2.758 533 N HA -0.173 4.578 4.740 0.019 0.000 0.248 533 N C -0.470 175.111 175.510 0.119 0.000 1.076 533 N CA 0.273 53.390 53.050 0.112 0.000 0.696 533 N CB -0.362 38.197 38.487 0.121 0.000 0.979 533 N HN 0.304 nan 8.380 nan 0.000 0.550 534 R N 0.459 120.994 120.500 0.058 0.000 2.643 534 R HA 0.519 4.871 4.340 0.019 0.000 0.272 534 R C 0.454 176.726 176.300 -0.046 0.000 0.995 534 R CA -0.851 55.274 56.100 0.042 0.000 1.032 534 R CB 0.638 30.948 30.300 0.018 0.000 1.126 534 R HN 0.173 nan 8.270 nan 0.000 0.505 535 L N 0.978 122.145 121.223 -0.094 0.000 2.439 535 L HA 0.206 4.557 4.340 0.019 0.000 0.269 535 L C 1.077 177.912 176.870 -0.058 0.000 1.179 535 L CA -0.239 54.523 54.840 -0.129 0.000 0.828 535 L CB 0.582 42.557 42.059 -0.141 0.000 1.106 535 L HN 0.697 nan 8.230 nan 0.000 0.467 536 S N 1.308 116.976 115.700 -0.052 0.000 2.632 536 S HA 0.284 4.766 4.470 0.019 0.000 0.267 536 S C -1.890 172.697 174.600 -0.020 0.000 1.276 536 S CA -1.168 57.013 58.200 -0.031 0.000 0.998 536 S CB 1.179 64.363 63.200 -0.027 0.000 0.953 536 S HN 0.399 nan 8.310 nan 0.000 0.547 537 P HA -0.159 nan 4.420 nan 0.000 0.216 537 P C 1.152 178.449 177.300 -0.005 0.000 1.154 537 P CA 1.607 64.704 63.100 -0.006 0.000 0.865 537 P CB -0.027 31.670 31.700 -0.005 0.000 0.789 538 E N -0.741 119.454 120.200 -0.008 0.000 2.051 538 E HA -0.190 4.172 4.350 0.019 0.000 0.192 538 E C 1.732 178.329 176.600 -0.005 0.000 0.991 538 E CA 1.183 57.580 56.400 -0.006 0.000 0.799 538 E CB -0.542 29.154 29.700 -0.007 0.000 0.748 538 E HN 0.298 nan 8.360 nan 0.000 0.449 539 D N 0.753 121.145 120.400 -0.014 0.000 2.104 539 D HA -0.162 4.490 4.640 0.019 0.000 0.194 539 D C 2.043 178.341 176.300 -0.003 0.000 0.994 539 D CA 0.983 54.973 54.000 -0.017 0.000 0.830 539 D CB -0.258 40.514 40.800 -0.048 0.000 0.959 539 D HN 0.186 nan 8.370 nan 0.000 0.452 540 I N 0.703 121.272 120.570 -0.002 0.000 2.179 540 I HA -0.266 3.915 4.170 0.019 0.000 0.242 540 I C 2.439 178.567 176.117 0.018 0.000 1.088 540 I CA 1.095 62.404 61.300 0.014 0.000 1.357 540 I CB -0.164 37.845 38.000 0.015 0.000 1.051 540 I HN -0.064 nan 8.210 nan 0.000 0.409 541 E N 1.417 121.624 120.200 0.011 0.000 2.118 541 E HA -0.276 4.085 4.350 0.019 0.000 0.195 541 E C 2.263 178.871 176.600 0.013 0.000 0.992 541 E CA 1.472 57.879 56.400 0.010 0.000 0.804 541 E CB -0.204 29.498 29.700 0.005 0.000 0.741 541 E HN 0.268 nan 8.360 nan 0.000 0.458 542 R N -0.353 120.155 120.500 0.014 0.000 2.075 542 R HA -0.098 4.254 4.340 0.019 0.000 0.232 542 R C 2.289 178.611 176.300 0.036 0.000 1.126 542 R CA 1.720 57.832 56.100 0.020 0.000 0.963 542 R CB -0.232 30.081 30.300 0.020 0.000 0.858 542 R HN 0.293 nan 8.270 nan 0.000 0.435 543 M N 0.213 119.838 119.600 0.041 0.000 2.159 543 M HA -0.138 4.353 4.480 0.019 0.000 0.263 543 M C 2.143 178.478 176.300 0.058 0.000 1.063 543 M CA 1.549 56.885 55.300 0.060 0.000 1.110 543 M CB -0.136 32.501 32.600 0.062 0.000 1.374 543 M HN 0.179 nan 8.290 nan 0.000 0.411 544 I N 0.275 120.869 120.570 0.041 0.000 2.163 544 I HA -0.288 3.894 4.170 0.019 0.000 0.240 544 I C 1.980 178.111 176.117 0.024 0.000 1.081 544 I CA 1.006 62.327 61.300 0.034 0.000 1.353 544 I CB -0.656 37.359 38.000 0.025 0.000 1.054 544 I HN 0.290 nan 8.210 nan 0.000 0.407 545 N N 0.881 119.588 118.700 0.012 0.000 2.137 545 N HA -0.218 4.533 4.740 0.019 0.000 0.190 545 N C 1.441 176.938 175.510 -0.021 0.000 1.017 545 N CA 1.449 54.493 53.050 -0.010 0.000 0.859 545 N CB -0.553 37.925 38.487 -0.016 0.000 1.002 545 N HN 0.321 nan 8.380 nan 0.000 0.428 546 D N 0.216 120.632 120.400 0.027 0.000 2.178 546 D HA -0.010 4.642 4.640 0.019 0.000 0.201 546 D C 1.671 178.047 176.300 0.127 0.000 0.980 546 D CA 0.950 55.002 54.000 0.087 0.000 0.842 546 D CB -0.159 40.758 40.800 0.195 0.000 0.948 546 D HN 0.289 nan 8.370 nan 0.000 0.472 547 A N 0.085 122.961 122.820 0.092 0.000 2.016 547 A HA -0.108 4.224 4.320 0.019 0.000 0.217 547 A C 1.880 179.493 177.584 0.047 0.000 1.162 547 A CA 1.460 53.554 52.037 0.096 0.000 0.662 547 A CB -0.252 18.790 19.000 0.071 0.000 0.812 547 A HN 0.148 nan 8.150 nan 0.000 0.450 548 D N -0.401 119.998 120.400 -0.002 0.000 2.162 548 D HA -0.127 4.525 4.640 0.019 0.000 0.203 548 D C 1.909 178.157 176.300 -0.088 0.000 0.967 548 D CA 1.362 55.344 54.000 -0.030 0.000 0.840 548 D CB -0.103 40.676 40.800 -0.034 0.000 0.972 548 D HN 0.402 nan 8.370 nan 0.000 0.482 549 K N -0.968 119.320 120.400 -0.186 0.000 2.063 549 K HA -0.130 4.201 4.320 0.019 0.000 0.208 549 K C 0.596 176.895 176.600 -0.502 0.000 1.048 549 K CA 1.058 57.097 56.287 -0.414 0.000 0.928 549 K CB -0.140 31.968 32.500 -0.653 0.000 0.713 549 K HN 0.177 nan 8.250 nan 0.000 0.442 550 F N -0.008 119.942 119.950 0.001 0.000 2.647 550 F HA 0.344 4.882 4.527 0.018 0.000 0.300 550 F C 1.471 177.271 175.800 -0.002 0.000 1.106 550 F CA -0.202 57.798 58.000 -0.001 0.000 1.313 550 F CB -0.009 38.991 39.000 -0.001 0.000 1.007 550 F HN 0.020 nan 8.300 nan 0.000 0.536 551 A N 0.950 123.826 122.820 0.093 0.000 1.881 551 A HA -0.272 4.059 4.320 0.019 0.000 0.219 551 A C 2.548 180.172 177.584 0.066 0.000 1.215 551 A CA 2.565 54.639 52.037 0.063 0.000 0.648 551 A CB -1.166 17.848 19.000 0.023 0.000 0.832 551 A HN 0.372 nan 8.150 nan 0.000 0.455 552 A N -0.333 122.523 122.820 0.061 0.000 1.902 552 A HA -0.178 4.154 4.320 0.019 0.000 0.217 552 A C 1.723 179.345 177.584 0.063 0.000 1.181 552 A CA 2.094 54.162 52.037 0.052 0.000 0.623 552 A CB -0.803 18.221 19.000 0.041 0.000 0.818 552 A HN 0.530 nan 8.150 nan 0.000 0.443 553 D N 0.402 120.863 120.400 0.102 0.000 2.104 553 D HA -0.122 4.529 4.640 0.019 0.000 0.194 553 D C 1.374 177.703 176.300 0.048 0.000 0.994 553 D CA 1.554 55.601 54.000 0.079 0.000 0.830 553 D CB -0.368 40.493 40.800 0.102 0.000 0.959 553 D HN 0.416 nan 8.370 nan 0.000 0.452 554 D N 0.048 120.491 120.400 0.071 0.000 2.084 554 D HA -0.141 4.510 4.640 0.019 0.000 0.196 554 D C 1.944 178.260 176.300 0.026 0.000 0.985 554 D CA 0.729 54.754 54.000 0.042 0.000 0.826 554 D CB -0.472 40.366 40.800 0.063 0.000 0.978 554 D HN 0.248 nan 8.370 nan 0.000 0.456 555 Q N 0.286 120.104 119.800 0.030 0.000 2.135 555 Q HA -0.151 4.200 4.340 0.019 0.000 0.204 555 Q C 1.942 177.949 176.000 0.012 0.000 0.981 555 Q CA 1.527 57.341 55.803 0.018 0.000 0.856 555 Q CB -0.021 28.729 28.738 0.019 0.000 0.902 555 Q HN 0.214 nan 8.270 nan 0.000 0.425 556 A N 0.614 123.443 122.820 0.015 0.000 1.845 556 A HA -0.234 4.098 4.320 0.019 0.000 0.215 556 A C 2.011 179.596 177.584 0.002 0.000 1.195 556 A CA 1.577 53.619 52.037 0.009 0.000 0.616 556 A CB -0.775 18.233 19.000 0.012 0.000 0.832 556 A HN 0.482 nan 8.150 nan 0.000 0.443 557 Q N -0.665 119.135 119.800 -0.001 0.000 2.167 557 Q HA -0.178 4.174 4.340 0.019 0.000 0.202 557 Q C 2.174 178.167 176.000 -0.012 0.000 0.970 557 Q CA 1.627 57.424 55.803 -0.011 0.000 0.855 557 Q CB -0.121 28.605 28.738 -0.020 0.000 0.911 557 Q HN 0.713 nan 8.270 nan 0.000 0.438 558 K N 0.733 121.128 120.400 -0.008 0.000 2.063 558 K HA -0.188 4.143 4.320 0.019 0.000 0.208 558 K C 1.457 178.052 176.600 -0.008 0.000 1.048 558 K CA 1.551 57.833 56.287 -0.009 0.000 0.928 558 K CB 0.081 32.578 32.500 -0.004 0.000 0.713 558 K HN 0.204 nan 8.250 nan 0.000 0.442 559 E N 0.065 120.262 120.200 -0.005 0.000 2.358 559 E HA -0.131 4.231 4.350 0.019 0.000 0.195 559 E C 1.838 178.434 176.600 -0.007 0.000 1.010 559 E CA 0.528 56.925 56.400 -0.005 0.000 0.856 559 E CB 0.204 29.902 29.700 -0.003 0.000 0.795 559 E HN 0.279 nan 8.360 nan 0.000 0.504 560 K N 1.540 121.935 120.400 -0.008 0.000 2.021 560 K HA -0.048 4.283 4.320 0.019 0.000 0.205 560 K C 1.034 177.627 176.600 -0.011 0.000 1.047 560 K CA 0.780 57.062 56.287 -0.009 0.000 0.943 560 K CB -0.016 32.477 32.500 -0.011 0.000 0.725 560 K HN 0.041 nan 8.250 nan 0.000 0.439 561 V N 1.195 121.101 119.914 -0.014 0.000 2.999 561 V HA 0.065 4.197 4.120 0.019 0.000 0.307 561 V C -0.050 176.037 176.094 -0.012 0.000 1.084 561 V CA -0.431 61.860 62.300 -0.015 0.000 1.155 561 V CB 0.915 32.726 31.823 -0.020 0.000 0.975 561 V HN 0.319 nan 8.190 nan 0.000 0.490 562 E N 2.441 122.635 120.200 -0.010 0.000 1.996 562 E HA 0.232 4.593 4.350 0.019 0.000 0.280 562 E C -0.333 176.264 176.600 -0.005 0.000 1.092 562 E CA -0.169 56.227 56.400 -0.007 0.000 0.862 562 E CB 0.493 30.189 29.700 -0.006 0.000 1.066 562 E HN 0.856 nan 8.360 nan 0.000 0.396 563 S N 5.486 121.183 115.700 -0.006 0.000 3.700 563 S HA 0.250 4.731 4.470 0.019 0.000 0.192 563 S C -0.136 174.463 174.600 -0.003 0.000 1.430 563 S CA -0.483 57.717 58.200 -0.001 0.000 0.999 563 S CB 0.125 63.322 63.200 -0.005 0.000 1.411 563 S HN 0.404 nan 8.310 nan 0.000 0.491 564 R N 1.635 122.137 120.500 0.004 0.000 2.404 564 R HA 0.280 4.632 4.340 0.019 0.000 0.291 564 R C -0.354 175.962 176.300 0.026 0.000 1.025 564 R CA -0.699 55.399 56.100 -0.003 0.000 0.991 564 R CB 0.404 30.704 30.300 -0.001 0.000 1.053 564 R HN 0.188 nan 8.270 nan 0.000 0.479 565 N N 2.828 121.521 118.700 -0.013 0.000 3.103 565 N HA 0.022 4.774 4.740 0.019 0.000 0.305 565 N C -1.049 174.575 175.510 0.190 0.000 1.232 565 N CA 0.436 53.505 53.050 0.031 0.000 1.190 565 N CB 0.170 38.390 38.487 -0.446 0.000 1.461 565 N HN 0.424 nan 8.380 nan 0.000 0.538 566 E N 0.394 120.706 120.200 0.187 0.000 2.222 566 E HA 0.440 4.802 4.350 0.019 0.000 0.267 566 E C -0.552 176.121 176.600 0.121 0.000 0.884 566 E CA -0.704 55.781 56.400 0.141 0.000 0.764 566 E CB 2.055 31.796 29.700 0.068 0.000 1.169 566 E HN 0.149 nan 8.360 nan 0.000 0.413 567 L N 2.193 123.468 121.223 0.088 0.000 2.329 567 L HA 0.412 4.764 4.340 0.019 0.000 0.279 567 L C 0.445 177.319 176.870 0.007 0.000 1.014 567 L CA -0.797 54.054 54.840 0.020 0.000 0.814 567 L CB 1.383 43.423 42.059 -0.032 0.000 1.257 567 L HN 0.451 nan 8.230 nan 0.000 0.424 568 E N 0.000 120.196 120.200 -0.007 0.000 2.725 568 E HA 0.000 4.362 4.350 0.019 0.000 0.291 568 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 568 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 568 E HN 0.000 nan 8.360 nan 0.000 0.440